Entering Link 1 = C:\G09W\l1.exe PID= 2228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 20-Oct-2011 ****************************************** %chk=C:\Documents and Settings\Saiful\Desktop\DYE-QD PROJECT\IonLic BMII.chk ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- IonLic BMII OPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.86406 0.6321 0.40244 N 1.945 1.64409 0.4864 C 1.19294 2.89285 0.3474 C -0.27911 2.60372 0.61495 N -0.44072 1.16848 0.86207 C -1.65484 -0.91798 0.39916 C -1.58912 0.59905 0.14246 C -2.92365 -3.03156 -0.09802 C -2.85793 -1.51453 -0.35472 C 2.97197 1.4887 -0.55383 I 1.588 -3.341 0.004 H 1.0067 -0.36584 0.04374 H 1.60437 3.84405 0.08123 H -1.09046 3.28897 0.48444 H -1.7664 -1.09774 1.44803 H -0.75304 -1.37779 0.05242 H -1.47756 0.7788 -0.90641 H -2.49093 1.05885 0.48919 H -3.75956 -3.44604 -0.62182 H -2.02184 -3.49137 -0.44475 H -3.03521 -3.21132 0.95085 H -3.75973 -1.05472 -0.00798 H -2.74637 -1.33477 -1.40359 H 3.45903 0.54332 -0.43578 H 2.51204 1.53493 -1.51883 H 3.69237 2.27474 -0.46405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4831 estimate D2E/DX2 ! ! R2 R(1,5) 1.4837 estimate D2E/DX2 ! ! R3 R(1,12) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4644 estimate D2E/DX2 ! ! R5 R(2,10) 1.47 estimate D2E/DX2 ! ! R6 R(3,4) 1.5238 estimate D2E/DX2 ! ! R7 R(3,13) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.4653 estimate D2E/DX2 ! ! R9 R(4,14) 1.07 estimate D2E/DX2 ! ! R10 R(5,7) 1.47 estimate D2E/DX2 ! ! R11 R(6,7) 1.54 estimate D2E/DX2 ! ! R12 R(6,9) 1.54 estimate D2E/DX2 ! ! R13 R(6,15) 1.07 estimate D2E/DX2 ! ! R14 R(6,16) 1.07 estimate D2E/DX2 ! ! R15 R(7,17) 1.07 estimate D2E/DX2 ! ! R16 R(7,18) 1.07 estimate D2E/DX2 ! ! R17 R(8,9) 1.54 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(8,20) 1.07 estimate D2E/DX2 ! ! R20 R(8,21) 1.07 estimate D2E/DX2 ! ! R21 R(9,22) 1.07 estimate D2E/DX2 ! ! R22 R(9,23) 1.07 estimate D2E/DX2 ! ! R23 R(10,24) 1.07 estimate D2E/DX2 ! ! R24 R(10,25) 1.07 estimate D2E/DX2 ! ! R25 R(10,26) 1.07 estimate D2E/DX2 ! ! R26 R(11,12) 3.0317 estimate D2E/DX2 ! ! R27 R(11,16) 3.0556 estimate D2E/DX2 ! ! R28 R(11,20) 3.6407 estimate D2E/DX2 ! ! A1 A(2,1,5) 112.1312 estimate D2E/DX2 ! ! A2 A(2,1,12) 123.9325 estimate D2E/DX2 ! ! A3 A(5,1,12) 123.9342 estimate D2E/DX2 ! ! A4 A(1,2,3) 101.6655 estimate D2E/DX2 ! ! A5 A(1,2,10) 113.39 estimate D2E/DX2 ! ! A6 A(3,2,10) 112.4433 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.5207 estimate D2E/DX2 ! ! A8 A(2,3,13) 125.7485 estimate D2E/DX2 ! ! A9 A(4,3,13) 125.7178 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.7841 estimate D2E/DX2 ! ! A11 A(3,4,14) 126.1267 estimate D2E/DX2 ! ! A12 A(5,4,14) 124.3481 estimate D2E/DX2 ! ! A13 A(1,5,4) 101.8211 estimate D2E/DX2 ! ! A14 A(1,5,7) 113.2864 estimate D2E/DX2 ! ! A15 A(4,5,7) 112.5213 estimate D2E/DX2 ! ! A16 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A17 A(7,6,15) 109.4712 estimate D2E/DX2 ! ! A18 A(7,6,16) 109.4712 estimate D2E/DX2 ! ! A19 A(9,6,15) 109.4712 estimate D2E/DX2 ! ! A20 A(9,6,16) 109.4712 estimate D2E/DX2 ! ! A21 A(15,6,16) 109.4712 estimate D2E/DX2 ! ! A22 A(5,7,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,7,17) 109.4712 estimate D2E/DX2 ! ! A24 A(5,7,18) 109.4712 estimate D2E/DX2 ! ! A25 A(6,7,17) 109.4712 estimate D2E/DX2 ! ! A26 A(6,7,18) 109.4712 estimate D2E/DX2 ! ! A27 A(17,7,18) 109.4712 estimate D2E/DX2 ! ! A28 A(9,8,19) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,20) 109.4712 estimate D2E/DX2 ! ! A30 A(9,8,21) 109.4712 estimate D2E/DX2 ! ! A31 A(19,8,20) 109.4712 estimate D2E/DX2 ! ! A32 A(19,8,21) 109.4712 estimate D2E/DX2 ! ! A33 A(20,8,21) 109.4712 estimate D2E/DX2 ! ! A34 A(6,9,8) 109.4712 estimate D2E/DX2 ! ! A35 A(6,9,22) 109.4712 estimate D2E/DX2 ! ! A36 A(6,9,23) 109.4712 estimate D2E/DX2 ! ! A37 A(8,9,22) 109.4712 estimate D2E/DX2 ! ! A38 A(8,9,23) 109.4712 estimate D2E/DX2 ! ! A39 A(22,9,23) 109.4712 estimate D2E/DX2 ! ! A40 A(2,10,24) 109.4712 estimate D2E/DX2 ! ! A41 A(2,10,25) 109.4712 estimate D2E/DX2 ! ! A42 A(2,10,26) 109.4712 estimate D2E/DX2 ! ! A43 A(24,10,25) 109.4712 estimate D2E/DX2 ! ! A44 A(24,10,26) 109.4712 estimate D2E/DX2 ! ! A45 A(25,10,26) 109.4712 estimate D2E/DX2 ! ! A46 A(12,11,16) 38.9571 estimate D2E/DX2 ! ! A47 A(12,11,20) 81.4908 estimate D2E/DX2 ! ! A48 A(16,11,20) 43.0176 estimate D2E/DX2 ! ! A49 A(1,12,11) 160.9482 estimate D2E/DX2 ! ! A50 A(6,16,11) 157.9617 estimate D2E/DX2 ! ! A51 A(8,20,11) 141.075 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -27.2244 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -148.1566 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 152.2518 estimate D2E/DX2 ! ! D4 D(12,1,2,10) 31.3196 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 25.7912 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 146.8628 estimate D2E/DX2 ! ! D7 D(12,1,5,4) -153.685 estimate D2E/DX2 ! ! D8 D(12,1,5,7) -32.6134 estimate D2E/DX2 ! ! D9 D(2,1,12,11) 90.6302 estimate D2E/DX2 ! ! D10 D(5,1,12,11) -89.9546 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 17.0486 estimate D2E/DX2 ! ! D12 D(1,2,3,13) -161.6982 estimate D2E/DX2 ! ! D13 D(10,2,3,4) 138.6401 estimate D2E/DX2 ! ! D14 D(10,2,3,13) -40.1066 estimate D2E/DX2 ! ! D15 D(1,2,10,24) -62.6769 estimate D2E/DX2 ! ! D16 D(1,2,10,25) 57.3231 estimate D2E/DX2 ! ! D17 D(1,2,10,26) 177.3231 estimate D2E/DX2 ! ! D18 D(3,2,10,24) -177.3231 estimate D2E/DX2 ! ! D19 D(3,2,10,25) -57.3231 estimate D2E/DX2 ! ! D20 D(3,2,10,26) 62.6769 estimate D2E/DX2 ! ! D21 D(2,3,4,5) -2.3819 estimate D2E/DX2 ! ! D22 D(2,3,4,14) -172.8168 estimate D2E/DX2 ! ! D23 D(13,3,4,5) 176.3653 estimate D2E/DX2 ! ! D24 D(13,3,4,14) 5.9305 estimate D2E/DX2 ! ! D25 D(3,4,5,1) -13.4429 estimate D2E/DX2 ! ! D26 D(3,4,5,7) -135.0454 estimate D2E/DX2 ! ! D27 D(14,4,5,1) 157.2013 estimate D2E/DX2 ! ! D28 D(14,4,5,7) 35.5989 estimate D2E/DX2 ! ! D29 D(1,5,7,6) 62.586 estimate D2E/DX2 ! ! D30 D(1,5,7,17) -57.414 estimate D2E/DX2 ! ! D31 D(1,5,7,18) -177.414 estimate D2E/DX2 ! ! D32 D(4,5,7,6) 177.414 estimate D2E/DX2 ! ! D33 D(4,5,7,17) 57.414 estimate D2E/DX2 ! ! D34 D(4,5,7,18) -62.586 estimate D2E/DX2 ! ! D35 D(9,6,7,5) -180.0 estimate D2E/DX2 ! ! D36 D(9,6,7,17) -60.0 estimate D2E/DX2 ! ! D37 D(9,6,7,18) 60.0 estimate D2E/DX2 ! ! D38 D(15,6,7,5) 60.0 estimate D2E/DX2 ! ! D39 D(15,6,7,17) 180.0 estimate D2E/DX2 ! ! D40 D(15,6,7,18) -60.0 estimate D2E/DX2 ! ! D41 D(16,6,7,5) -60.0 estimate D2E/DX2 ! ! D42 D(16,6,7,17) 60.0 estimate D2E/DX2 ! ! D43 D(16,6,7,18) 180.0 estimate D2E/DX2 ! ! D44 D(7,6,9,8) 180.0 estimate D2E/DX2 ! ! D45 D(7,6,9,22) -60.0 estimate D2E/DX2 ! ! D46 D(7,6,9,23) 60.0 estimate D2E/DX2 ! ! D47 D(15,6,9,8) -60.0 estimate D2E/DX2 ! ! D48 D(15,6,9,22) 60.0 estimate D2E/DX2 ! ! D49 D(15,6,9,23) -180.0 estimate D2E/DX2 ! ! D50 D(16,6,9,8) 60.0 estimate D2E/DX2 ! ! D51 D(16,6,9,22) 180.0 estimate D2E/DX2 ! ! D52 D(16,6,9,23) -60.0 estimate D2E/DX2 ! ! D53 D(7,6,16,11) 144.6622 estimate D2E/DX2 ! ! D54 D(9,6,16,11) -95.3378 estimate D2E/DX2 ! ! D55 D(15,6,16,11) 24.6622 estimate D2E/DX2 ! ! D56 D(19,8,9,6) 180.0 estimate D2E/DX2 ! ! D57 D(19,8,9,22) 60.0 estimate D2E/DX2 ! ! D58 D(19,8,9,23) -60.0 estimate D2E/DX2 ! ! D59 D(20,8,9,6) -60.0 estimate D2E/DX2 ! ! D60 D(20,8,9,22) 180.0 estimate D2E/DX2 ! ! D61 D(20,8,9,23) 60.0 estimate D2E/DX2 ! ! D62 D(21,8,9,6) 60.0 estimate D2E/DX2 ! ! D63 D(21,8,9,22) -60.0 estimate D2E/DX2 ! ! D64 D(21,8,9,23) 180.0 estimate D2E/DX2 ! ! D65 D(9,8,20,11) 57.0978 estimate D2E/DX2 ! ! D66 D(19,8,20,11) 177.0978 estimate D2E/DX2 ! ! D67 D(21,8,20,11) -62.9022 estimate D2E/DX2 ! ! D68 D(16,11,12,1) 97.9431 estimate D2E/DX2 ! ! D69 D(20,11,12,1) 105.7318 estimate D2E/DX2 ! ! D70 D(12,11,16,6) -124.3846 estimate D2E/DX2 ! ! D71 D(20,11,16,6) 66.9454 estimate D2E/DX2 ! ! D72 D(12,11,20,8) -40.5081 estimate D2E/DX2 ! ! D73 D(16,11,20,8) -33.3333 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 156 maximum allowed number of steps= 156. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864062 0.632104 0.402437 2 7 0 1.944997 1.644089 0.486403 3 6 0 1.192936 2.892854 0.347396 4 6 0 -0.279106 2.603719 0.614950 5 7 0 -0.440718 1.168476 0.862066 6 6 0 -1.654842 -0.917984 0.399155 7 6 0 -1.589118 0.599049 0.142462 8 6 0 -2.923652 -3.031560 -0.098022 9 6 0 -2.857928 -1.514528 -0.354715 10 6 0 2.971971 1.488699 -0.553827 11 53 0 1.588000 -3.341000 0.004000 12 1 0 1.006698 -0.365839 0.043737 13 1 0 1.604366 3.844054 0.081231 14 1 0 -1.090464 3.288968 0.484440 15 1 0 -1.766405 -1.097739 1.448032 16 1 0 -0.753035 -1.377790 0.052424 17 1 0 -1.477556 0.778804 -0.906415 18 1 0 -2.490925 1.058854 0.489193 19 1 0 -3.759562 -3.446042 -0.621815 20 1 0 -2.021845 -3.491366 -0.444753 21 1 0 -3.035214 -3.211315 0.950855 22 1 0 -3.759735 -1.054722 -0.007984 23 1 0 -2.746366 -1.334772 -1.403592 24 1 0 3.459029 0.543321 -0.435778 25 1 0 2.512039 1.534926 -1.518827 26 1 0 3.692372 2.274742 -0.464050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.483101 0.000000 3 C 2.285210 1.464354 0.000000 4 C 2.288943 2.425706 1.523841 0.000000 5 N 1.483713 2.461498 2.430472 1.465301 0.000000 6 C 2.957644 4.419353 4.757627 3.787032 2.457987 7 C 2.467138 3.701402 3.611561 2.440918 1.470000 8 C 5.293360 6.775470 7.227959 6.265647 4.972628 9 C 4.362856 5.809684 6.027228 4.954849 3.810770 10 C 2.468092 1.470000 2.439021 3.630264 3.708604 11 I 4.058126 5.021083 6.255792 6.260913 5.018700 12 H 1.070000 2.261896 3.278106 3.286008 2.262476 13 H 3.311775 2.262750 1.070000 2.317489 3.456992 14 H 3.299367 3.452485 2.321552 1.070000 2.249723 15 H 3.317375 4.713476 5.088609 4.075154 2.690081 16 H 2.603302 4.074245 4.702363 4.048884 2.690081 17 H 2.686594 3.795067 3.629432 2.661043 2.086720 18 H 3.383132 4.474362 4.117584 2.700846 2.086720 19 H 6.249660 7.725256 8.102358 7.088213 5.874555 20 H 5.103841 6.555592 7.191703 6.427299 5.091352 21 H 5.502453 6.970881 7.449987 6.443880 5.091352 22 H 4.938959 6.330242 6.343391 5.087928 4.088455 23 H 4.490604 5.869803 6.037954 5.066912 4.088455 24 H 2.728432 2.086720 3.356910 4.395784 4.157312 25 H 2.687410 2.086720 2.658343 3.672304 3.810737 26 H 3.383548 2.086720 2.699571 4.128571 4.479379 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 C 2.514809 3.875582 0.000000 9 C 1.540000 2.514809 1.540000 0.000000 10 C 5.301670 4.698918 7.443042 6.561001 0.000000 11 I 4.067331 5.063323 4.523402 4.819850 5.054952 12 H 2.741347 2.771104 4.751191 4.051368 2.767434 13 H 5.779319 4.553258 8.234632 6.986882 2.796666 14 H 4.245496 2.757040 6.606732 5.186683 4.563151 15 H 1.070000 2.148263 2.732978 2.148263 5.757544 16 H 1.070000 2.148263 2.732978 2.148263 4.739195 17 H 2.148263 1.070000 4.154945 2.732978 4.519575 18 H 2.148263 1.070000 4.154945 2.732978 5.578163 19 H 3.444314 4.653783 1.070000 2.148263 8.346845 20 H 2.732978 4.154945 1.070000 2.148263 7.053449 21 H 2.732978 4.154945 1.070000 2.148263 7.774347 22 H 2.148263 2.732978 2.148263 1.070000 7.216842 23 H 2.148263 2.732978 2.148263 1.070000 6.433775 24 H 5.383698 5.081462 7.323419 6.644189 1.070000 25 H 5.201762 4.522747 7.240043 6.284176 1.070000 26 H 6.287394 5.574042 8.488968 7.568153 1.070000 11 12 13 14 15 11 I 0.000000 12 H 3.031678 0.000000 13 H 7.185488 4.252272 0.000000 14 H 7.166691 4.236734 2.780793 0.000000 15 H 4.285963 3.193402 6.136087 4.541872 0.000000 16 H 3.055648 2.029970 5.729383 4.698843 1.747303 17 H 5.215292 2.895602 4.457516 2.895728 3.024610 18 H 6.019283 3.802834 4.969425 2.633386 2.468846 19 H 5.385081 5.713829 9.078078 7.328590 3.710993 20 H 3.640737 4.379453 8.199662 6.906794 3.062243 21 H 4.720960 5.025599 8.488828 6.800976 2.514809 22 H 5.815968 4.816234 7.264954 5.122024 2.468846 23 H 4.979256 4.137521 6.924869 5.261715 3.024610 24 H 4.333832 2.659029 3.821245 5.392890 5.791975 25 H 5.191099 2.884539 2.952309 4.479706 5.834232 26 H 6.015314 3.800442 2.668303 4.980342 6.695366 16 17 18 19 20 16 H 0.000000 17 H 2.468846 0.000000 18 H 3.024610 1.747303 0.000000 19 H 3.710993 4.810184 4.810184 0.000000 20 H 2.514809 4.329403 4.668704 1.747303 0.000000 21 H 3.062243 4.668704 4.329403 1.747303 1.747303 22 H 3.024610 3.062243 2.514809 2.468846 3.024610 23 H 2.468846 2.514809 3.062243 2.468846 2.468846 24 H 4.655157 4.964556 6.043451 8.249707 6.805788 25 H 4.649028 4.106536 5.411880 8.059010 6.853711 26 H 5.776623 5.400154 6.373399 9.395933 8.117921 21 22 23 24 25 21 H 0.000000 22 H 2.468846 0.000000 23 H 3.024610 1.747303 0.000000 24 H 7.628580 7.405896 6.555213 0.000000 25 H 7.707020 6.951552 5.991600 1.747303 0.000000 26 H 8.795407 8.174791 7.441012 1.747303 1.747303 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719155 -0.510961 -0.214646 2 7 0 -2.669451 -1.648412 -0.266901 3 6 0 -3.949757 -0.975318 -0.038660 4 6 0 -3.763216 0.516615 -0.286513 5 7 0 -2.356750 0.768752 -0.611147 6 6 0 -0.321298 2.095392 -0.238770 7 6 0 -1.814316 1.933868 0.102416 8 6 0 1.739983 3.477513 0.167586 9 6 0 0.246966 3.315989 0.508772 10 6 0 -2.393852 -2.685717 0.737561 11 53 0 2.305927 -1.004506 -0.061278 12 1 0 -0.695342 -0.601193 0.082951 13 1 0 -4.858130 -1.448267 0.271305 14 1 0 -4.485891 1.282713 -0.097476 15 1 0 -0.209933 2.239309 -1.293182 16 1 0 0.209860 1.215624 0.059189 17 1 0 -1.925681 1.789950 1.156828 18 1 0 -2.345475 2.813635 -0.195543 19 1 0 2.134816 4.325590 0.686982 20 1 0 2.271142 2.597745 0.465545 21 1 0 1.851349 3.621431 -0.886826 22 1 0 -0.284193 4.195756 0.210813 23 1 0 0.135600 3.172071 1.563184 24 1 0 -1.430151 -3.112890 0.553977 25 1 0 -2.410425 -2.249564 1.714493 26 1 0 -3.140375 -3.449742 0.675353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6430535 0.3371841 0.2271107 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 581.9091330725 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3479 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. EnCoef did 3 forward-backward iterations EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.579539333 A.U. after 27 cycles Convg = 0.4884D-08 -V/T = 2.0256 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.46814 -14.46166 -10.34348 -10.30863 -10.30752 Alpha occ. eigenvalues -- -10.26655 -10.26052 -10.18688 -10.18091 -10.15249 Alpha occ. eigenvalues -- -1.06365 -0.99184 -0.83005 -0.79294 -0.77743 Alpha occ. eigenvalues -- -0.74221 -0.67571 -0.66473 -0.63924 -0.59751 Alpha occ. eigenvalues -- -0.58199 -0.54730 -0.53612 -0.52230 -0.51599 Alpha occ. eigenvalues -- -0.50797 -0.49224 -0.48093 -0.46343 -0.44761 Alpha occ. eigenvalues -- -0.43232 -0.41570 -0.39590 -0.37844 -0.35199 Alpha occ. eigenvalues -- -0.34283 -0.33953 -0.33120 -0.28907 -0.17557 Alpha occ. eigenvalues -- -0.17065 -0.16927 Alpha virt. eigenvalues -- -0.13714 -0.08113 0.04688 0.06130 0.06702 Alpha virt. eigenvalues -- 0.08238 0.08889 0.10047 0.11556 0.11857 Alpha virt. eigenvalues -- 0.14457 0.14806 0.16412 0.17208 0.18137 Alpha virt. eigenvalues -- 0.18194 0.18356 0.19340 0.19892 0.20767 Alpha virt. eigenvalues -- 0.21654 0.22371 0.22664 0.23845 0.24257 Alpha virt. eigenvalues -- 0.25547 0.26771 0.27066 0.28398 0.28792 Alpha virt. eigenvalues -- 0.29382 0.29756 0.30892 0.31741 0.32366 Alpha virt. eigenvalues -- 0.33327 0.33733 0.34506 0.36305 0.38397 Alpha virt. eigenvalues -- 0.39108 0.40284 0.41324 0.42874 0.45011 Alpha virt. eigenvalues -- 0.46094 0.47473 0.49272 0.49892 0.52443 Alpha virt. eigenvalues -- 0.52845 0.53530 0.55895 0.60817 0.64807 Alpha virt. eigenvalues -- 0.67431 0.72216 0.76131 0.79064 0.80702 Alpha virt. eigenvalues -- 0.88591 0.91776 0.97003 1.01226 1.02419 Alpha virt. eigenvalues -- 1.05995 1.07873 1.09729 1.10008 1.12674 Alpha virt. eigenvalues -- 1.13613 1.14545 1.16028 1.17693 1.18308 Alpha virt. eigenvalues -- 1.20431 1.22158 1.23398 1.28466 1.32123 Alpha virt. eigenvalues -- 1.35153 1.42866 1.54432 1.60465 1.71840 Alpha virt. eigenvalues -- 9.23851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.398286 0.298713 -0.128093 -0.137418 0.334214 0.027689 2 N 0.298713 6.491460 0.329867 -0.061864 -0.029712 -0.000220 3 C -0.128093 0.329867 5.272367 0.519991 -0.069520 -0.000071 4 C -0.137418 -0.061864 0.519991 5.212339 0.332385 0.002464 5 N 0.334214 -0.029712 -0.069520 0.332385 6.500386 -0.060501 6 C 0.027689 -0.000220 -0.000071 0.002464 -0.060501 5.314828 7 C -0.074669 -0.000073 -0.002830 -0.039674 0.223258 0.218602 8 C -0.000018 -0.000001 -0.000001 -0.000002 -0.000408 -0.056983 9 C -0.003805 -0.000043 0.000014 0.000083 0.004904 0.295513 10 C -0.053595 0.246698 -0.067794 0.002923 0.001265 -0.000053 11 I 0.001421 0.000213 0.000026 0.000028 0.000933 -0.018811 12 H 0.304986 -0.021463 0.003864 0.004007 -0.013360 -0.002585 13 H 0.004967 -0.019131 0.339154 -0.016309 0.001256 0.000002 14 H 0.004763 0.001127 -0.021215 0.342838 -0.020849 0.000356 15 H -0.001503 0.000000 -0.000006 0.000350 0.002364 0.380909 16 H 0.011247 0.000127 0.000000 -0.000257 -0.002732 0.371691 17 H -0.005905 0.000597 0.001922 -0.002278 -0.058283 -0.040645 18 H 0.005751 -0.000159 -0.000244 -0.005145 -0.033986 -0.022279 19 H 0.000001 0.000000 0.000000 0.000000 0.000001 0.005249 20 H 0.000029 0.000000 0.000000 0.000001 0.000005 -0.002986 21 H -0.000005 0.000000 0.000000 0.000001 0.000007 -0.003288 22 H 0.000201 0.000000 0.000000 0.000000 0.000071 -0.032307 23 H -0.000017 0.000000 0.000001 0.000024 -0.000007 -0.039685 24 H -0.002147 -0.029205 0.004781 -0.000332 0.000065 0.000019 25 H -0.004789 -0.047503 -0.001699 0.002126 0.000184 -0.000004 26 H 0.003277 -0.030042 -0.002236 -0.000079 -0.000087 0.000000 7 8 9 10 11 12 1 C -0.074669 -0.000018 -0.003805 -0.053595 0.001421 0.304986 2 N -0.000073 -0.000001 -0.000043 0.246698 0.000213 -0.021463 3 C -0.002830 -0.000001 0.000014 -0.067794 0.000026 0.003864 4 C -0.039674 -0.000002 0.000083 0.002923 0.000028 0.004007 5 N 0.223258 -0.000408 0.004904 0.001265 0.000933 -0.013360 6 C 0.218602 -0.056983 0.295513 -0.000053 -0.018811 -0.002585 7 C 5.453129 0.000288 -0.031287 0.000598 0.002486 -0.000131 8 C 0.000288 5.346600 0.318642 0.000000 -0.004564 -0.000003 9 C -0.031287 0.318642 5.166934 0.000002 0.003319 0.000367 10 C 0.000598 0.000000 0.000002 5.374154 0.000129 -0.000449 11 I 0.002486 -0.004564 0.003319 0.000129 7.645661 0.032173 12 H -0.000131 -0.000003 0.000367 -0.000449 0.032173 0.353467 13 H -0.000002 0.000000 0.000000 -0.000463 0.000001 -0.000050 14 H 0.002408 0.000000 0.000011 -0.000103 0.000000 -0.000048 15 H -0.043464 -0.000013 -0.040890 -0.000001 -0.000377 0.000104 16 H -0.048137 -0.002098 -0.037137 0.000130 0.021139 0.004506 17 H 0.379858 0.000267 0.000955 -0.000013 0.000080 0.000350 18 H 0.356462 0.000162 -0.001369 0.000011 -0.000024 -0.000040 19 H -0.000138 0.357733 -0.025253 0.000000 0.000125 0.000000 20 H 0.000256 0.384653 -0.039670 0.000000 0.005406 -0.000001 21 H 0.000358 0.384455 -0.041400 0.000000 0.000031 0.000001 22 H -0.003969 -0.040728 0.375479 0.000000 -0.000011 -0.000003 23 H -0.002823 -0.036810 0.385996 0.000000 -0.000009 0.000014 24 H -0.000026 0.000000 0.000000 0.358058 0.001468 0.000925 25 H 0.000180 0.000000 0.000000 0.378036 -0.000038 0.000386 26 H -0.000003 0.000000 0.000000 0.356453 0.000026 0.000047 13 14 15 16 17 18 1 C 0.004967 0.004763 -0.001503 0.011247 -0.005905 0.005751 2 N -0.019131 0.001127 0.000000 0.000127 0.000597 -0.000159 3 C 0.339154 -0.021215 -0.000006 0.000000 0.001922 -0.000244 4 C -0.016309 0.342838 0.000350 -0.000257 -0.002278 -0.005145 5 N 0.001256 -0.020849 0.002364 -0.002732 -0.058283 -0.033986 6 C 0.000002 0.000356 0.380909 0.371691 -0.040645 -0.022279 7 C -0.000002 0.002408 -0.043464 -0.048137 0.379858 0.356462 8 C 0.000000 0.000000 -0.000013 -0.002098 0.000267 0.000162 9 C 0.000000 0.000011 -0.040890 -0.037137 0.000955 -0.001369 10 C -0.000463 -0.000103 -0.000001 0.000130 -0.000013 0.000011 11 I 0.000001 0.000000 -0.000377 0.021139 0.000080 -0.000024 12 H -0.000050 -0.000048 0.000104 0.004506 0.000350 -0.000040 13 H 0.411347 0.001689 0.000000 0.000000 0.000005 -0.000001 14 H 0.001689 0.416872 0.000003 -0.000004 -0.000018 0.000439 15 H 0.000000 0.000003 0.503876 -0.013746 0.003966 -0.003523 16 H 0.000000 -0.000004 -0.013746 0.458128 -0.003356 0.002721 17 H 0.000005 -0.000018 0.003966 -0.003356 0.518047 -0.031660 18 H -0.000001 0.000439 -0.003523 0.002721 -0.031660 0.489844 19 H 0.000000 0.000000 0.000052 0.000096 0.000003 0.000001 20 H 0.000000 0.000000 0.000064 0.003052 0.000020 -0.000004 21 H 0.000000 0.000000 0.003799 -0.000035 0.000001 0.000017 22 H 0.000000 0.000000 -0.003503 0.003598 -0.000108 0.003201 23 H 0.000000 0.000000 0.003947 -0.003360 0.004124 -0.000005 24 H 0.000073 0.000001 0.000000 -0.000005 0.000003 0.000000 25 H -0.000239 0.000004 0.000000 0.000007 -0.000072 0.000000 26 H 0.000853 0.000000 0.000000 0.000000 0.000001 0.000000 19 20 21 22 23 24 1 C 0.000001 0.000029 -0.000005 0.000201 -0.000017 -0.002147 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.029205 3 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.004781 4 C 0.000000 0.000001 0.000001 0.000000 0.000024 -0.000332 5 N 0.000001 0.000005 0.000007 0.000071 -0.000007 0.000065 6 C 0.005249 -0.002986 -0.003288 -0.032307 -0.039685 0.000019 7 C -0.000138 0.000256 0.000358 -0.003969 -0.002823 -0.000026 8 C 0.357733 0.384653 0.384455 -0.040728 -0.036810 0.000000 9 C -0.025253 -0.039670 -0.041400 0.375479 0.385996 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.358058 11 I 0.000125 0.005406 0.000031 -0.000011 -0.000009 0.001468 12 H 0.000000 -0.000001 0.000001 -0.000003 0.000014 0.000925 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000073 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 15 H 0.000052 0.000064 0.003799 -0.003503 0.003947 0.000000 16 H 0.000096 0.003052 -0.000035 0.003598 -0.003360 -0.000005 17 H 0.000003 0.000020 0.000001 -0.000108 0.004124 0.000003 18 H 0.000001 -0.000004 0.000017 0.003201 -0.000005 0.000000 19 H 0.509922 -0.018965 -0.022652 -0.002102 -0.002461 0.000000 20 H -0.018965 0.438561 -0.016063 0.003382 -0.002659 0.000000 21 H -0.022652 -0.016063 0.497580 -0.003164 0.003734 0.000000 22 H -0.002102 0.003382 -0.003164 0.556464 -0.030116 0.000000 23 H -0.002461 -0.002659 0.003734 -0.030116 0.538082 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.416692 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.021194 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.013044 25 26 1 C -0.004789 0.003277 2 N -0.047503 -0.030042 3 C -0.001699 -0.002236 4 C 0.002126 -0.000079 5 N 0.000184 -0.000087 6 C -0.000004 0.000000 7 C 0.000180 -0.000003 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.378036 0.356453 11 I -0.000038 0.000026 12 H 0.000386 0.000047 13 H -0.000239 0.000853 14 H 0.000004 0.000000 15 H 0.000000 0.000000 16 H 0.000007 0.000000 17 H -0.000072 0.000001 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H -0.021194 -0.013044 25 H 0.480486 -0.026098 26 H -0.026098 0.469881 Mulliken atomic charges: 1 1 C 0.016419 2 N -0.129388 3 C -0.178279 4 C -0.156201 5 N -0.111851 6 C -0.336905 7 C -0.390655 8 C -0.651172 9 C -0.331368 10 C -0.595986 11 I -0.690829 12 H 0.332935 13 H 0.276848 14 H 0.271725 15 H 0.207592 16 H 0.234426 17 H 0.232138 18 H 0.239830 19 H 0.198389 20 H 0.244919 21 H 0.196623 22 H 0.173616 23 H 0.182029 24 H 0.283868 25 H 0.240227 26 H 0.241049 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349354 2 N -0.129388 3 C 0.098569 4 C 0.115524 5 N -0.111851 6 C 0.105113 7 C 0.081314 8 C -0.011241 9 C 0.024277 10 C 0.169157 11 I -0.690829 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3335.3011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.2100 Y= 2.2326 Z= 2.6155 Tot= 14.6201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7292 YY= -73.5836 ZZ= -86.5636 XY= 11.8963 XZ= -5.2821 YZ= -3.8741 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5629 YY= 5.7085 ZZ= -7.2715 XY= 11.8963 XZ= -5.2821 YZ= -3.8741 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.3042 YYY= -71.1558 ZZZ= 2.3854 XYY= -0.0634 XXY= -15.6976 XXZ= 23.0756 XZZ= 53.3133 YZZ= -19.2850 YYZ= 7.3282 XYZ= 9.7241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2608.5997 YYYY= -1934.5218 ZZZZ= -196.3964 XXXY= -41.2624 XXXZ= -79.2942 YYYX= -76.3475 YYYZ= -28.0749 ZZZX= -25.4972 ZZZY= -3.3433 XXYY= -735.4165 XXZZ= -561.7960 YYZZ= -368.4741 XXYZ= -31.6688 YYXZ= -23.6565 ZZXY= -40.9601 N-N= 5.819091330725D+02 E-N=-2.163748195106D+03 KE= 4.237465717600D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3479 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909008 0.049004294 0.058157328 2 7 -0.105953696 -0.010062437 -0.039190160 3 6 -0.104113726 -0.036289910 0.042782603 4 6 0.116250310 0.001670576 -0.004558504 5 7 0.090495659 0.037792261 -0.066791584 6 6 -0.021296823 0.018553504 -0.018383518 7 6 -0.009074311 -0.038921294 0.016574119 8 6 -0.002135121 0.019847377 -0.007836648 9 6 0.019273101 -0.015935372 0.017081966 10 6 0.013022873 -0.008149658 0.006334932 11 53 0.000014129 0.008668813 -0.000311994 12 1 0.007103305 -0.018239298 0.004149895 13 1 0.009161182 0.005883335 0.003353470 14 1 -0.008332759 0.003800991 0.007474544 15 1 0.000763622 -0.003955281 0.018455858 16 1 0.012606454 -0.012867361 -0.002845628 17 1 0.000307470 0.005154146 -0.018609004 18 1 -0.013193166 0.010065893 0.007301434 19 1 -0.014486975 -0.010981252 -0.007798435 20 1 0.014352012 -0.010385471 -0.003708718 21 1 -0.001626109 -0.006587074 0.017799337 22 1 -0.018552155 0.010113088 0.003901786 23 1 -0.000368018 0.004466009 -0.020347650 24 1 0.009052168 -0.013992293 0.001555209 25 1 -0.004308931 0.000392417 -0.017400297 26 1 0.011948515 0.010953998 0.002859661 ------------------------------------------------------------------- Cartesian Forces: Max 0.116250310 RMS 0.029935510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.114561077 RMS 0.014658291 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.00357 0.00532 0.00568 0.00615 Eigenvalues --- 0.00702 0.00716 0.00758 0.00766 0.00947 Eigenvalues --- 0.01054 0.01378 0.01944 0.02127 0.03286 Eigenvalues --- 0.03416 0.03802 0.04006 0.04057 0.04718 Eigenvalues --- 0.04845 0.05363 0.06083 0.06265 0.07019 Eigenvalues --- 0.07402 0.07537 0.07537 0.07655 0.08269 Eigenvalues --- 0.08879 0.11026 0.12165 0.12403 0.13151 Eigenvalues --- 0.14020 0.15003 0.15760 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16630 0.18638 0.19156 Eigenvalues --- 0.20304 0.21683 0.26663 0.27556 0.27985 Eigenvalues --- 0.28235 0.30252 0.32056 0.33199 0.34414 Eigenvalues --- 0.34888 0.35740 0.36108 0.36233 0.37113 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-9.60754779D-02 EMin= 3.09917280D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.04792116 RMS(Int)= 0.00151283 Iteration 2 RMS(Cart)= 0.00231576 RMS(Int)= 0.00060042 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00060042 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80265 -0.06642 0.00000 -0.10437 -0.10435 2.69831 R2 2.80381 -0.06062 0.00000 -0.09936 -0.09875 2.70506 R3 2.02201 0.01444 0.00000 0.01727 0.01735 2.03936 R4 2.76723 -0.01913 0.00000 -0.02713 -0.02731 2.73992 R5 2.77790 0.02660 0.00000 0.03956 0.03956 2.81745 R6 2.87964 -0.11456 0.00000 -0.19240 -0.19264 2.68701 R7 2.02201 0.00792 0.00000 0.01140 0.01140 2.03341 R8 2.76902 -0.01886 0.00000 -0.02710 -0.02705 2.74197 R9 2.02201 0.00784 0.00000 0.01129 0.01129 2.03330 R10 2.77790 0.03381 0.00000 0.05041 0.05065 2.82855 R11 2.91018 0.00313 0.00000 0.00813 0.00805 2.91823 R12 2.91018 0.00549 0.00000 0.00995 0.00999 2.92017 R13 2.02201 0.01868 0.00000 0.02689 0.02689 2.04890 R14 2.02201 0.01278 0.00000 0.02306 0.02289 2.04490 R15 2.02201 0.01914 0.00000 0.02755 0.02755 2.04956 R16 2.02201 0.01781 0.00000 0.02564 0.02564 2.04765 R17 2.91018 0.00668 0.00000 0.01210 0.01215 2.92233 R18 2.02201 0.01939 0.00000 0.02791 0.02791 2.04992 R19 2.02201 0.01884 0.00000 0.02642 0.02634 2.04834 R20 2.02201 0.01873 0.00000 0.02696 0.02696 2.04896 R21 2.02201 0.02124 0.00000 0.03058 0.03058 2.05259 R22 2.02201 0.02066 0.00000 0.02974 0.02974 2.05174 R23 2.02201 0.01665 0.00000 0.02396 0.02396 2.04597 R24 2.02201 0.01757 0.00000 0.02529 0.02529 2.04730 R25 2.02201 0.01633 0.00000 0.02352 0.02352 2.04552 R26 5.72904 -0.00352 0.00000 -0.03441 -0.03428 5.69476 R27 5.77434 -0.00378 0.00000 -0.00584 -0.00606 5.76828 R28 6.88000 0.00155 0.00000 0.00763 0.00755 6.88755 A1 1.95706 -0.01106 0.00000 -0.03096 -0.03052 1.92654 A2 2.16303 -0.00072 0.00000 0.00792 0.00680 2.16983 A3 2.16306 0.01178 0.00000 0.02295 0.02358 2.18664 A4 1.77440 0.00959 0.00000 0.03912 0.03700 1.81139 A5 1.97903 0.00022 0.00000 0.02279 0.01983 1.99886 A6 1.96251 0.01399 0.00000 0.05725 0.05477 2.01728 A7 1.89404 0.00006 0.00000 -0.00304 -0.00258 1.89147 A8 2.19473 -0.00583 0.00000 -0.01361 -0.01391 2.18081 A9 2.19419 0.00583 0.00000 0.01701 0.01670 2.21089 A10 1.89864 0.00150 0.00000 0.00034 0.00085 1.89950 A11 2.20133 0.00370 0.00000 0.01334 0.01285 2.21417 A12 2.17028 -0.00432 0.00000 -0.00820 -0.00882 2.16146 A13 1.77711 0.00686 0.00000 0.03334 0.03113 1.80824 A14 1.97722 0.00096 0.00000 0.01957 0.01728 1.99450 A15 1.96387 0.01515 0.00000 0.06214 0.05975 2.02362 A16 1.91063 0.00932 0.00000 0.02440 0.02456 1.93520 A17 1.91063 -0.00107 0.00000 -0.00443 -0.00475 1.90588 A18 1.91063 -0.00642 0.00000 -0.01206 -0.01214 1.89849 A19 1.91063 -0.00104 0.00000 0.00158 0.00147 1.91210 A20 1.91063 0.00075 0.00000 0.00165 0.00160 1.91223 A21 1.91063 -0.00152 0.00000 -0.01115 -0.01111 1.89953 A22 1.91063 0.00487 0.00000 0.01221 0.01253 1.92316 A23 1.91063 -0.00415 0.00000 -0.00868 -0.00866 1.90197 A24 1.91063 -0.00096 0.00000 -0.00587 -0.00617 1.90446 A25 1.91063 0.00154 0.00000 0.00568 0.00571 1.91634 A26 1.91063 -0.00129 0.00000 -0.00115 -0.00131 1.90933 A27 1.91063 -0.00001 0.00000 -0.00219 -0.00219 1.90845 A28 1.91063 0.00385 0.00000 0.01215 0.01217 1.92280 A29 1.91063 -0.00249 0.00000 -0.00216 -0.00215 1.90849 A30 1.91063 0.00341 0.00000 0.00868 0.00861 1.91924 A31 1.91063 -0.00075 0.00000 -0.00339 -0.00342 1.90722 A32 1.91063 -0.00247 0.00000 -0.00701 -0.00710 1.90353 A33 1.91063 -0.00155 0.00000 -0.00827 -0.00825 1.90238 A34 1.91063 0.00301 0.00000 0.00853 0.00845 1.91909 A35 1.91063 -0.00021 0.00000 0.00201 0.00197 1.91261 A36 1.91063 -0.00045 0.00000 -0.00172 -0.00167 1.90896 A37 1.91063 0.00080 0.00000 0.00261 0.00254 1.91317 A38 1.91063 -0.00206 0.00000 -0.00468 -0.00461 1.90602 A39 1.91063 -0.00110 0.00000 -0.00675 -0.00675 1.90388 A40 1.91063 0.00068 0.00000 0.00130 0.00126 1.91189 A41 1.91063 0.00584 0.00000 0.01658 0.01656 1.92719 A42 1.91063 -0.00194 0.00000 -0.00580 -0.00581 1.90482 A43 1.91063 -0.00192 0.00000 -0.00365 -0.00370 1.90694 A44 1.91063 -0.00168 0.00000 -0.00681 -0.00683 1.90381 A45 1.91063 -0.00099 0.00000 -0.00162 -0.00162 1.90902 A46 0.67993 -0.00050 0.00000 0.00416 0.00397 0.68390 A47 1.42228 0.00228 0.00000 0.00977 0.00941 1.43169 A48 0.75080 0.00209 0.00000 0.00360 0.00360 0.75439 A49 2.80908 0.00315 0.00000 0.01030 0.01067 2.81974 A50 2.75695 0.00098 0.00000 0.00206 0.00210 2.75905 A51 2.46222 -0.00143 0.00000 -0.00245 -0.00247 2.45975 D1 -0.47516 0.01516 0.00000 0.07924 0.07869 -0.39647 D2 -2.58582 -0.00775 0.00000 -0.02535 -0.02575 -2.61157 D3 2.65730 0.01414 0.00000 0.06860 0.06844 2.72573 D4 0.54663 -0.00876 0.00000 -0.03599 -0.03600 0.51063 D5 0.45014 -0.01417 0.00000 -0.07346 -0.07302 0.37712 D6 2.56324 0.00879 0.00000 0.03189 0.03188 2.59512 D7 -2.68231 -0.01309 0.00000 -0.06273 -0.06254 -2.74485 D8 -0.56921 0.00988 0.00000 0.04263 0.04236 -0.52686 D9 1.58180 -0.00164 0.00000 -0.00490 -0.00477 1.57702 D10 -1.57000 -0.00290 0.00000 -0.01707 -0.01684 -1.58684 D11 0.29755 -0.00629 0.00000 -0.04221 -0.04361 0.25395 D12 -2.82217 -0.00922 0.00000 -0.05983 -0.06098 -2.88314 D13 2.41973 0.00678 0.00000 0.03728 0.03772 2.45745 D14 -0.69999 0.00385 0.00000 0.01966 0.02036 -0.67964 D15 -1.09392 0.00964 0.00000 0.04752 0.04800 -1.04592 D16 1.00048 0.01129 0.00000 0.05401 0.05452 1.05500 D17 3.09487 0.01246 0.00000 0.05862 0.05911 -3.12920 D18 -3.09487 -0.01199 0.00000 -0.05514 -0.05565 3.13267 D19 -1.00048 -0.01034 0.00000 -0.04866 -0.04913 -1.04961 D20 1.09392 -0.00917 0.00000 -0.04404 -0.04454 1.04938 D21 -0.04157 0.00191 0.00000 0.01085 0.01056 -0.03101 D22 -3.01622 -0.00325 0.00000 -0.02310 -0.02351 -3.03973 D23 3.07816 0.00466 0.00000 0.02798 0.02782 3.10598 D24 0.10351 -0.00050 0.00000 -0.00597 -0.00625 0.09726 D25 -0.23462 0.00512 0.00000 0.02900 0.03021 -0.20441 D26 -2.35699 -0.00784 0.00000 -0.04600 -0.04702 -2.40401 D27 2.74368 0.01109 0.00000 0.06472 0.06553 2.80921 D28 0.62132 -0.00186 0.00000 -0.01027 -0.01170 0.60962 D29 1.09233 -0.00754 0.00000 -0.03800 -0.03832 1.05402 D30 -1.00206 -0.00987 0.00000 -0.04712 -0.04764 -1.04970 D31 -3.09646 -0.00672 0.00000 -0.03553 -0.03606 -3.13252 D32 3.09646 0.01190 0.00000 0.05861 0.05936 -3.12737 D33 1.00206 0.00957 0.00000 0.04949 0.05004 1.05210 D34 -1.09233 0.01272 0.00000 0.06108 0.06162 -1.03072 D35 3.14159 0.00368 0.00000 0.01369 0.01336 -3.12824 D36 -1.04720 0.00253 0.00000 0.01401 0.01402 -1.03318 D37 1.04720 0.00266 0.00000 0.01411 0.01403 1.06123 D38 1.04720 -0.00009 0.00000 -0.00048 -0.00074 1.04645 D39 3.14159 -0.00124 0.00000 -0.00016 -0.00008 3.14151 D40 -1.04720 -0.00111 0.00000 -0.00007 -0.00007 -1.04726 D41 -1.04720 0.00637 0.00000 0.02326 0.02283 -1.02437 D42 1.04720 0.00521 0.00000 0.02359 0.02350 1.07070 D43 3.14159 0.00535 0.00000 0.02368 0.02351 -3.11808 D44 3.14159 -0.00393 0.00000 -0.00982 -0.00967 3.13192 D45 -1.04720 -0.00123 0.00000 -0.00017 -0.00008 -1.04728 D46 1.04720 -0.00298 0.00000 -0.00825 -0.00817 1.03903 D47 -1.04720 -0.00018 0.00000 0.00067 0.00074 -1.04645 D48 1.04720 0.00252 0.00000 0.01032 0.01033 1.05753 D49 -3.14159 0.00077 0.00000 0.00224 0.00225 -3.13935 D50 1.04720 -0.00223 0.00000 -0.01100 -0.01098 1.03622 D51 3.14159 0.00047 0.00000 -0.00135 -0.00139 3.14020 D52 -1.04720 -0.00127 0.00000 -0.00943 -0.00947 -1.05667 D53 2.52483 -0.00453 0.00000 -0.01695 -0.01713 2.50770 D54 -1.66396 0.00341 0.00000 0.00655 0.00645 -1.65751 D55 0.43044 0.00166 0.00000 0.00268 0.00246 0.43289 D56 3.14159 0.00133 0.00000 0.00541 0.00540 -3.13620 D57 1.04720 -0.00075 0.00000 -0.00387 -0.00385 1.04335 D58 -1.04720 0.00136 0.00000 0.00567 0.00568 -1.04152 D59 -1.04720 0.00124 0.00000 0.00738 0.00736 -1.03984 D60 3.14159 -0.00084 0.00000 -0.00190 -0.00189 3.13971 D61 1.04720 0.00128 0.00000 0.00763 0.00764 1.05483 D62 1.04720 -0.00010 0.00000 0.00124 0.00119 1.04838 D63 -1.04720 -0.00218 0.00000 -0.00804 -0.00806 -1.05526 D64 3.14159 -0.00006 0.00000 0.00150 0.00147 -3.14013 D65 0.99655 -0.00009 0.00000 -0.00199 -0.00209 0.99446 D66 3.09094 0.00265 0.00000 0.00949 0.00940 3.10034 D67 -1.09785 -0.00178 0.00000 -0.00623 -0.00627 -1.10412 D68 1.70943 0.00129 0.00000 -0.00154 -0.00140 1.70803 D69 1.84537 -0.00411 0.00000 -0.01784 -0.01726 1.82811 D70 -2.17092 0.00797 0.00000 0.02714 0.02648 -2.14444 D71 1.16842 -0.00033 0.00000 0.00278 0.00284 1.17126 D72 -0.70700 0.00386 0.00000 0.01071 0.01051 -0.69649 D73 -0.58178 -0.00147 0.00000 -0.00413 -0.00398 -0.58575 Item Value Threshold Converged? Maximum Force 0.114561 0.000450 NO RMS Force 0.014658 0.000300 NO Maximum Displacement 0.221882 0.001800 NO RMS Displacement 0.047448 0.001200 NO Predicted change in Energy=-5.101246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852608 0.652653 0.362678 2 7 0 1.880361 1.640302 0.447043 3 6 0 1.158287 2.896224 0.388013 4 6 0 -0.220219 2.631756 0.615133 5 7 0 -0.401856 1.201635 0.779821 6 6 0 -1.668303 -0.907769 0.370979 7 6 0 -1.592028 0.609191 0.092127 8 6 0 -2.929572 -3.059264 -0.065795 9 6 0 -2.881632 -1.539521 -0.347796 10 6 0 2.976078 1.480139 -0.551270 11 53 0 1.601219 -3.311020 -0.018447 12 1 0 1.006107 -0.357003 0.013872 13 1 0 1.605819 3.856277 0.198646 14 1 0 -1.031713 3.335295 0.550056 15 1 0 -1.754651 -1.069967 1.439524 16 1 0 -0.756560 -1.372768 0.019593 17 1 0 -1.505298 0.782641 -0.974974 18 1 0 -2.490649 1.088670 0.461859 19 1 0 -3.777169 -3.507275 -0.573326 20 1 0 -2.015112 -3.519601 -0.421844 21 1 0 -3.021547 -3.235278 1.000128 22 1 0 -3.797120 -1.073989 0.005693 23 1 0 -2.791069 -1.377417 -1.417536 24 1 0 3.452529 0.517555 -0.414799 25 1 0 2.582138 1.544289 -1.558452 26 1 0 3.709351 2.262246 -0.401924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.427882 0.000000 3 C 2.264441 1.449902 0.000000 4 C 2.265291 2.328878 1.421902 0.000000 5 N 1.431457 2.347698 2.336491 1.450986 0.000000 6 C 2.964789 4.369379 4.739226 3.832074 2.494117 7 C 2.459945 3.639594 3.589192 2.499232 1.496803 8 C 5.316652 6.744211 7.237704 6.339713 5.025900 9 C 4.388045 5.780971 6.044683 5.040824 3.864549 10 C 2.455435 1.490932 2.488356 3.592080 3.641402 11 I 4.051713 4.980983 6.236287 6.247852 5.001360 12 H 1.079181 2.222878 3.278205 3.286042 2.235708 13 H 3.295064 2.246691 1.076033 2.237706 3.378705 14 H 3.283648 3.371022 2.239451 1.075976 2.236519 15 H 3.305270 4.641539 5.032052 4.091070 2.724965 16 H 2.609494 4.026744 4.693258 4.083938 2.707640 17 H 2.714025 3.770996 3.663285 2.756647 2.114816 18 H 3.373027 4.405706 4.072768 2.749447 2.115872 19 H 6.294119 7.716628 8.141726 7.193888 5.949586 20 H 5.123182 6.523364 7.203412 6.491237 5.131926 21 H 5.525524 6.935841 7.445872 6.512891 5.157277 22 H 4.972795 6.308404 6.361196 5.186345 4.159994 23 H 4.535055 5.865625 6.092736 5.178271 4.145869 24 H 2.717041 2.115430 3.400900 4.361157 4.092844 25 H 2.734416 2.126903 2.764743 3.709483 3.806462 26 H 3.366956 2.110157 2.744788 4.075840 4.407204 6 7 8 9 10 6 C 0.000000 7 C 1.544261 0.000000 8 C 2.531897 3.907880 0.000000 9 C 1.545288 2.544322 1.546428 0.000000 10 C 5.303105 4.694689 7.464487 6.593369 0.000000 11 I 4.076401 5.057382 4.538027 4.831421 5.012918 12 H 2.753786 2.773078 4.774738 4.079665 2.752320 13 H 5.783226 4.558633 8.274322 7.039208 2.843592 14 H 4.294287 2.820513 6.698621 5.290763 4.551584 15 H 1.084229 2.159050 2.757485 2.164505 5.731151 16 H 1.082114 2.152076 2.752006 2.163032 4.732606 17 H 2.166943 1.084579 4.197069 2.771296 4.555081 18 H 2.161083 1.083569 4.204334 2.777733 5.573579 19 H 3.477997 4.707756 1.084768 2.173685 8.395304 20 H 2.751457 4.182116 1.083936 2.162650 7.065843 21 H 2.764851 4.200945 1.084265 2.170730 7.785467 22 H 2.166316 2.775427 2.167733 1.086183 7.260164 23 H 2.163321 2.768284 2.162174 1.085736 6.494308 24 H 5.373259 5.070791 7.324387 6.660153 1.082681 25 H 5.272716 4.585028 7.334826 6.389707 1.083383 26 H 6.290114 5.575060 8.515089 7.609035 1.082444 11 12 13 14 15 11 I 0.000000 12 H 3.013539 0.000000 13 H 7.170586 4.259757 0.000000 14 H 7.171404 4.251267 2.711363 0.000000 15 H 4.290671 3.187880 6.091011 4.551936 0.000000 16 H 3.052440 2.034406 5.740715 4.745836 1.761839 17 H 5.227184 2.929806 4.528099 3.010987 3.053544 18 H 6.027549 3.810245 4.950755 2.680223 2.481377 19 H 5.410495 5.757494 9.153928 7.457900 3.752681 20 H 3.644734 4.395411 8.240129 6.992944 3.087594 21 H 4.734257 5.047689 8.505589 6.880003 2.546894 22 H 5.843539 4.856451 7.316864 5.233124 2.495509 23 H 4.998847 4.184342 7.023975 5.401519 3.054747 24 H 4.271116 2.633172 3.864417 5.383218 5.750953 25 H 5.187277 2.927625 3.063638 4.551201 5.884720 26 H 5.970978 3.786936 2.706745 4.953322 6.659571 16 17 18 19 20 16 H 0.000000 17 H 2.489088 0.000000 18 H 3.043245 1.768915 0.000000 19 H 3.745897 4.870944 4.883590 0.000000 20 H 2.527392 4.367510 4.716273 1.768599 0.000000 21 H 3.092015 4.726913 4.389546 1.766551 1.765150 22 H 3.055235 3.108251 2.567498 2.501308 3.056036 23 H 2.490901 2.552434 3.115119 2.494269 2.486456 24 H 4.634485 4.996411 6.034573 8.276045 6.796600 25 H 4.705991 4.198534 5.479271 8.181049 6.933222 26 H 5.773679 5.450706 6.368941 9.453292 8.136316 21 22 23 24 25 21 H 0.000000 22 H 2.502317 0.000000 23 H 3.057755 1.769120 0.000000 24 H 7.615736 7.434193 6.601433 0.000000 25 H 7.796915 7.070845 6.117809 1.766269 0.000000 26 H 8.803040 8.224580 7.518915 1.763539 1.767379 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727415 -0.491273 -0.187582 2 7 0 -2.660358 -1.570938 -0.240381 3 6 0 -3.948224 -0.922427 -0.088562 4 6 0 -3.774125 0.473625 -0.294799 5 7 0 -2.368695 0.739389 -0.538724 6 6 0 -0.311289 2.113218 -0.222031 7 6 0 -1.802172 1.945117 0.143692 8 6 0 1.790039 3.483618 0.119918 9 6 0 0.295015 3.343571 0.489688 10 6 0 -2.380266 -2.678335 0.717793 11 53 0 2.287181 -1.023486 -0.060512 12 1 0 -0.691647 -0.595455 0.096956 13 1 0 -4.869047 -1.427627 0.145329 14 1 0 -4.516002 1.242426 -0.167180 15 1 0 -0.218841 2.232911 -1.295660 16 1 0 0.223481 1.221401 0.077393 17 1 0 -1.905899 1.824441 1.216534 18 1 0 -2.351758 2.823439 -0.173529 19 1 0 2.220576 4.343361 0.622114 20 1 0 2.320592 2.588719 0.424199 21 1 0 1.896106 3.609648 -0.951762 22 1 0 -0.240619 4.239144 0.188295 23 1 0 0.202965 3.219649 1.564394 24 1 0 -1.402933 -3.096468 0.512405 25 1 0 -2.405099 -2.311699 1.736949 26 1 0 -3.128461 -3.450985 0.595721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6424017 0.3391988 0.2275282 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 583.3915153827 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3477 LenP2D= 15676. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.631938650 A.U. after 19 cycles Convg = 0.9326D-08 -V/T = 2.0257 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3477 LenP2D= 15676. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000333695 0.032845591 0.048500931 2 7 -0.064591536 -0.007323279 -0.048278378 3 6 -0.048606215 -0.018058975 0.027345968 4 6 0.054558028 -0.001908063 0.001061488 5 7 0.053464099 0.020103348 -0.062312209 6 6 -0.011876395 0.013166243 -0.010239204 7 6 -0.009796114 -0.024294546 0.016753613 8 6 -0.001082418 0.012332302 -0.005589247 9 6 0.011885364 -0.008654658 0.010297184 10 6 0.012265241 -0.003750461 0.010413831 11 53 -0.000434341 0.009688437 -0.000559729 12 1 0.005136265 -0.012320364 0.005867862 13 1 0.006733131 0.000192653 0.003348743 14 1 -0.004401726 -0.000688367 0.007449435 15 1 0.001359451 -0.002220857 0.008583845 16 1 0.005335595 -0.010519785 -0.000499395 17 1 0.000316437 0.003662236 -0.008160284 18 1 -0.004532673 0.006638216 0.003836284 19 1 -0.006270040 -0.005474079 -0.002970864 20 1 0.006091487 -0.005885443 -0.000722560 21 1 -0.000414131 -0.003782512 0.008050267 22 1 -0.008855372 0.005026682 0.000556455 23 1 -0.001567167 0.002446324 -0.009454807 24 1 0.003179696 -0.006399673 0.001630641 25 1 -0.002933649 0.000655530 -0.007033557 26 1 0.005370676 0.004523499 0.002123688 ------------------------------------------------------------------- Cartesian Forces: Max 0.064591536 RMS 0.018650791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055076237 RMS 0.008271221 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.24D-02 DEPred=-5.10D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D-01 1.2204D+00 Trust test= 1.03D+00 RLast= 4.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00359 0.00522 0.00572 0.00607 Eigenvalues --- 0.00697 0.00709 0.00729 0.00766 0.00870 Eigenvalues --- 0.01019 0.01373 0.01913 0.02120 0.02847 Eigenvalues --- 0.03141 0.03417 0.03722 0.03999 0.04645 Eigenvalues --- 0.04796 0.05332 0.06041 0.06207 0.07048 Eigenvalues --- 0.07420 0.07423 0.07572 0.07746 0.08439 Eigenvalues --- 0.08980 0.11085 0.12166 0.12461 0.13435 Eigenvalues --- 0.15000 0.15407 0.15724 0.15940 0.16000 Eigenvalues --- 0.16000 0.16053 0.16720 0.18761 0.19660 Eigenvalues --- 0.20709 0.21699 0.26361 0.27220 0.27640 Eigenvalues --- 0.28124 0.30209 0.31110 0.32593 0.34490 Eigenvalues --- 0.35007 0.35661 0.36048 0.36248 0.37137 Eigenvalues --- 0.37215 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39334 RFO step: Lambda=-1.48989386D-02 EMin= 3.10079931D-03 Quartic linear search produced a step of 1.07082. Iteration 1 RMS(Cart)= 0.09503178 RMS(Int)= 0.00813561 Iteration 2 RMS(Cart)= 0.01390791 RMS(Int)= 0.00401575 Iteration 3 RMS(Cart)= 0.00007476 RMS(Int)= 0.00401538 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00401538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69831 -0.04116 -0.11174 -0.03089 -0.14245 2.55586 R2 2.70506 -0.03779 -0.10574 -0.03413 -0.13539 2.56967 R3 2.03936 0.00638 0.01858 -0.00802 0.01125 2.05061 R4 2.73992 -0.01388 -0.02925 -0.01666 -0.04779 2.69212 R5 2.81745 0.00889 0.04236 -0.02981 0.01255 2.83000 R6 2.68701 -0.05508 -0.20628 0.05415 -0.15378 2.53323 R7 2.03341 0.00238 0.01221 -0.00983 0.00238 2.03579 R8 2.74197 -0.01430 -0.02897 -0.02152 -0.04964 2.69233 R9 2.03330 0.00242 0.01209 -0.00941 0.00269 2.03599 R10 2.82855 0.01469 0.05424 -0.02147 0.03431 2.86285 R11 2.91823 -0.00049 0.00862 -0.01501 -0.00666 2.91157 R12 2.92017 0.00082 0.01070 -0.01558 -0.00447 2.91570 R13 2.04890 0.00868 0.02879 -0.00728 0.02152 2.07041 R14 2.04490 0.00569 0.02451 -0.00319 0.02013 2.06502 R15 2.04956 0.00864 0.02950 -0.00881 0.02070 2.07025 R16 2.04765 0.00801 0.02746 -0.00837 0.01908 2.06673 R17 2.92233 0.00187 0.01301 -0.01342 -0.00001 2.92231 R18 2.04992 0.00855 0.02988 -0.00998 0.01990 2.06982 R19 2.04834 0.00867 0.02820 -0.00852 0.01899 2.06733 R20 2.04896 0.00856 0.02887 -0.00803 0.02084 2.06980 R21 2.05259 0.00979 0.03275 -0.00871 0.02404 2.07662 R22 2.05174 0.00955 0.03184 -0.00834 0.02350 2.07525 R23 2.04597 0.00728 0.02566 -0.00885 0.01681 2.06278 R24 2.04730 0.00765 0.02708 -0.00954 0.01754 2.06484 R25 2.04552 0.00720 0.02518 -0.00840 0.01678 2.06231 R26 5.69476 -0.00516 -0.03671 -0.17141 -0.20732 5.48744 R27 5.76828 -0.00330 -0.00649 -0.03795 -0.04588 5.72239 R28 6.88755 0.00104 0.00809 0.00140 0.00882 6.89637 A1 1.92654 -0.00121 -0.03268 0.02652 -0.00191 1.92463 A2 2.16983 -0.00417 0.00728 -0.02238 -0.02335 2.14649 A3 2.18664 0.00536 0.02525 -0.00457 0.02409 2.21072 A4 1.81139 0.00434 0.03962 0.02137 0.04449 1.85588 A5 1.99886 0.00330 0.02124 0.07315 0.07533 2.07419 A6 2.01728 0.00996 0.05865 0.05900 0.09968 2.11696 A7 1.89147 -0.00076 -0.00276 -0.00881 -0.00930 1.88216 A8 2.18081 -0.00543 -0.01490 -0.02357 -0.03991 2.14090 A9 2.21089 0.00620 0.01789 0.03242 0.04893 2.25982 A10 1.89950 -0.00023 0.00091 -0.01171 -0.00844 1.89106 A11 2.21417 0.00503 0.01375 0.03704 0.04587 2.26004 A12 2.16146 -0.00420 -0.00945 -0.01494 -0.02942 2.13204 A13 1.80824 0.00306 0.03333 0.02149 0.03835 1.84659 A14 1.99450 0.00459 0.01851 0.07958 0.08388 2.07838 A15 2.02362 0.00934 0.06398 0.04847 0.09278 2.11639 A16 1.93520 0.00443 0.02630 -0.00557 0.02181 1.95701 A17 1.90588 -0.00029 -0.00509 0.00230 -0.00412 1.90176 A18 1.89849 -0.00344 -0.01300 0.00407 -0.00932 1.88918 A19 1.91210 -0.00006 0.00158 0.00633 0.00719 1.91930 A20 1.91223 0.00119 0.00171 0.00653 0.00804 1.92028 A21 1.89953 -0.00197 -0.01189 -0.01393 -0.02534 1.87419 A22 1.92316 0.00192 0.01342 -0.01809 -0.00281 1.92035 A23 1.90197 -0.00356 -0.00927 -0.02576 -0.03455 1.86742 A24 1.90446 -0.00086 -0.00661 -0.00584 -0.01414 1.89032 A25 1.91634 0.00221 0.00611 0.01747 0.02373 1.94007 A26 1.90933 0.00063 -0.00140 0.02993 0.02704 1.93636 A27 1.90845 -0.00038 -0.00234 0.00205 -0.00106 1.90738 A28 1.92280 0.00196 0.01303 -0.00233 0.01096 1.93376 A29 1.90849 -0.00085 -0.00230 0.00611 0.00351 1.91200 A30 1.91924 0.00231 0.00922 0.00353 0.01252 1.93176 A31 1.90722 -0.00056 -0.00366 0.00071 -0.00311 1.90411 A32 1.90353 -0.00152 -0.00760 -0.00194 -0.00980 1.89373 A33 1.90238 -0.00139 -0.00884 -0.00616 -0.01473 1.88766 A34 1.91909 0.00121 0.00905 -0.00648 0.00235 1.92143 A35 1.91261 0.00015 0.00211 0.00575 0.00763 1.92023 A36 1.90896 0.00008 -0.00179 0.00361 0.00207 1.91103 A37 1.91317 0.00093 0.00272 0.00627 0.00865 1.92181 A38 1.90602 -0.00113 -0.00494 0.00206 -0.00253 1.90349 A39 1.90388 -0.00126 -0.00723 -0.01127 -0.01850 1.88538 A40 1.91189 -0.00089 0.00135 -0.01449 -0.01327 1.89862 A41 1.92719 0.00025 0.01773 -0.03890 -0.02129 1.90590 A42 1.90482 -0.00046 -0.00622 0.01047 0.00425 1.90907 A43 1.90694 0.00061 -0.00396 0.01456 0.01034 1.91728 A44 1.90381 -0.00021 -0.00731 0.01466 0.00734 1.91114 A45 1.90902 0.00070 -0.00173 0.01432 0.01261 1.92162 A46 0.68390 0.00007 0.00425 0.01570 0.01780 0.70170 A47 1.43169 0.00114 0.01008 0.01182 0.01908 1.45077 A48 0.75439 0.00063 0.00385 -0.00537 -0.00145 0.75294 A49 2.81974 0.00403 0.01142 0.02081 0.03501 2.85475 A50 2.75905 0.00103 0.00225 0.00862 0.01147 2.77052 A51 2.45975 -0.00119 -0.00265 -0.00469 -0.00729 2.45246 D1 -0.39647 0.01187 0.08426 0.10892 0.19105 -0.20542 D2 -2.61157 -0.00626 -0.02757 -0.03007 -0.05821 -2.66977 D3 2.72573 0.01100 0.07329 0.08574 0.15801 2.88374 D4 0.51063 -0.00713 -0.03855 -0.05325 -0.09124 0.41939 D5 0.37712 -0.01108 -0.07819 -0.09447 -0.17086 0.20626 D6 2.59512 0.00604 0.03413 0.03453 0.06790 2.66302 D7 -2.74485 -0.01007 -0.06697 -0.07079 -0.13565 -2.88050 D8 -0.52686 0.00705 0.04536 0.05822 0.10311 -0.42374 D9 1.57702 -0.00179 -0.00511 -0.01748 -0.02001 1.55701 D10 -1.58684 -0.00288 -0.01803 -0.04380 -0.05907 -1.64591 D11 0.25395 -0.00715 -0.04670 -0.08266 -0.13265 0.12130 D12 -2.88314 -0.00929 -0.06529 -0.09263 -0.16100 -3.04414 D13 2.45745 0.00698 0.04039 0.06674 0.10788 2.56533 D14 -0.67964 0.00484 0.02180 0.05677 0.07952 -0.60011 D15 -1.04592 0.00827 0.05140 0.08993 0.14505 -0.90087 D16 1.05500 0.00861 0.05838 0.07421 0.13652 1.19151 D17 -3.12920 0.00933 0.06329 0.07443 0.14153 -2.98768 D18 3.13267 -0.00852 -0.05959 -0.04782 -0.11132 3.02135 D19 -1.04961 -0.00818 -0.05261 -0.06354 -0.11985 -1.16946 D20 1.04938 -0.00746 -0.04769 -0.06332 -0.11484 0.93454 D21 -0.03101 0.00141 0.01131 0.02423 0.03399 0.00297 D22 -3.03973 -0.00313 -0.02517 -0.05912 -0.08898 -3.12871 D23 3.10598 0.00356 0.02979 0.03423 0.06460 -3.11261 D24 0.09726 -0.00099 -0.00669 -0.04912 -0.05836 0.03890 D25 -0.20441 0.00567 0.03235 0.04433 0.07926 -0.12516 D26 -2.40401 -0.00873 -0.05035 -0.10667 -0.15952 -2.56352 D27 2.80921 0.01089 0.07017 0.12943 0.19819 3.00740 D28 0.60962 -0.00351 -0.01253 -0.02156 -0.04058 0.56903 D29 1.05402 -0.00639 -0.04103 -0.06775 -0.11087 0.94314 D30 -1.04970 -0.00805 -0.05101 -0.06189 -0.11678 -1.16648 D31 -3.13252 -0.00497 -0.03861 -0.04571 -0.08826 3.06241 D32 -3.12737 0.00918 0.06356 0.06698 0.13656 -2.99081 D33 1.05210 0.00752 0.05358 0.07284 0.13065 1.18275 D34 -1.03072 0.01059 0.06598 0.08902 0.15917 -0.87155 D35 -3.12824 0.00303 0.01430 0.03938 0.05136 -3.07688 D36 -1.03318 0.00123 0.01502 0.00720 0.02169 -1.01149 D37 1.06123 0.00251 0.01503 0.03898 0.05354 1.11477 D38 1.04645 0.00049 -0.00080 0.03353 0.03102 1.07748 D39 3.14151 -0.00132 -0.00008 0.00135 0.00136 -3.14031 D40 -1.04726 -0.00003 -0.00007 0.03313 0.03321 -1.01405 D41 -1.02437 0.00504 0.02445 0.04663 0.06890 -0.95546 D42 1.07070 0.00323 0.02516 0.01445 0.03924 1.10993 D43 -3.11808 0.00451 0.02518 0.04623 0.07109 -3.04699 D44 3.13192 -0.00257 -0.01035 -0.00422 -0.01365 3.11828 D45 -1.04728 -0.00058 -0.00009 0.00308 0.00349 -1.04380 D46 1.03903 -0.00198 -0.00874 -0.00502 -0.01327 1.02576 D47 -1.04645 -0.00015 0.00080 -0.00077 0.00033 -1.04612 D48 1.05753 0.00185 0.01106 0.00653 0.01746 1.07499 D49 -3.13935 0.00045 0.00241 -0.00157 0.00071 -3.13863 D50 1.03622 -0.00187 -0.01175 -0.00999 -0.02143 1.01479 D51 3.14020 0.00013 -0.00149 -0.00268 -0.00430 3.13590 D52 -1.05667 -0.00127 -0.01014 -0.01078 -0.02105 -1.07772 D53 2.50770 -0.00253 -0.01834 -0.02414 -0.04389 2.46381 D54 -1.65751 0.00149 0.00691 -0.02442 -0.01797 -1.67547 D55 0.43289 0.00094 0.00263 -0.02124 -0.01980 0.41309 D56 -3.13620 0.00084 0.00578 0.00347 0.00895 -3.12725 D57 1.04335 -0.00069 -0.00412 -0.00352 -0.00758 1.03577 D58 -1.04152 0.00097 0.00608 0.00522 0.01135 -1.03017 D59 -1.03984 0.00083 0.00788 0.00674 0.01421 -1.02563 D60 3.13971 -0.00070 -0.00202 -0.00024 -0.00232 3.13738 D61 1.05483 0.00096 0.00818 0.00849 0.01661 1.07144 D62 1.04838 0.00001 0.00127 0.00511 0.00596 1.05435 D63 -1.05526 -0.00152 -0.00863 -0.00187 -0.01056 -1.06582 D64 -3.14013 0.00014 0.00157 0.00686 0.00836 -3.13176 D65 0.99446 0.00017 -0.00223 -0.00587 -0.00869 0.98577 D66 3.10034 0.00170 0.01007 -0.00453 0.00500 3.10535 D67 -1.10412 -0.00129 -0.00671 -0.01012 -0.01708 -1.12120 D68 1.70803 0.00036 -0.00150 -0.00281 -0.00211 1.70592 D69 1.82811 -0.00356 -0.01848 -0.01800 -0.03135 1.79677 D70 -2.14444 0.00604 0.02836 0.04444 0.06906 -2.07538 D71 1.17126 0.00023 0.00304 0.02359 0.02705 1.19831 D72 -0.69649 0.00294 0.01125 0.01742 0.02797 -0.66852 D73 -0.58575 -0.00074 -0.00426 0.00620 0.00298 -0.58278 Item Value Threshold Converged? Maximum Force 0.055076 0.000450 NO RMS Force 0.008271 0.000300 NO Maximum Displacement 0.398042 0.001800 NO RMS Displacement 0.092968 0.001200 NO Predicted change in Energy=-4.423234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818836 0.685545 0.260082 2 7 0 1.792241 1.622358 0.324334 3 6 0 1.131531 2.880125 0.429229 4 6 0 -0.179640 2.644116 0.578020 5 7 0 -0.384716 1.234235 0.575505 6 6 0 -1.698529 -0.881582 0.320579 7 6 0 -1.645891 0.624279 -0.001113 8 6 0 -2.907911 -3.083067 0.001124 9 6 0 -2.919540 -1.571066 -0.323127 10 6 0 3.014111 1.454012 -0.525025 11 53 0 1.637699 -3.169911 -0.085261 12 1 0 1.002474 -0.336578 -0.054651 13 1 0 1.660658 3.818307 0.409280 14 1 0 -0.994409 3.341922 0.678040 15 1 0 -1.725032 -1.012624 1.408007 16 1 0 -0.775467 -1.341129 -0.041231 17 1 0 -1.619547 0.796893 -1.082639 18 1 0 -2.506565 1.145846 0.427045 19 1 0 -3.762674 -3.586867 -0.462821 20 1 0 -1.982415 -3.530590 -0.373025 21 1 0 -2.953168 -3.247009 1.083130 22 1 0 -3.847923 -1.112759 0.045174 23 1 0 -2.883643 -1.437603 -1.412569 24 1 0 3.420341 0.454022 -0.362138 25 1 0 2.741018 1.576945 -1.575846 26 1 0 3.758162 2.200181 -0.241104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.352503 0.000000 3 C 2.223189 1.424611 0.000000 4 C 2.221270 2.235320 1.340525 0.000000 5 N 1.359812 2.225504 2.242623 1.424720 0.000000 6 C 2.965918 4.295952 4.708660 3.847577 2.503552 7 C 2.479285 3.594833 3.603901 2.562231 1.514958 8 C 5.306424 6.658597 7.215263 6.370000 5.033440 9 C 4.405437 5.728703 6.065502 5.107532 3.886205 10 C 2.454825 1.497571 2.547255 3.582332 3.579315 11 I 3.956556 4.812224 6.092934 6.127444 4.891142 12 H 1.085134 2.145878 3.255453 3.268364 2.188343 13 H 3.247326 2.201527 1.077293 2.189496 3.299790 14 H 3.243284 3.293543 2.189700 1.077398 2.196494 15 H 3.266921 4.526443 4.926606 4.055720 2.745520 16 H 2.596151 3.938149 4.655852 4.076845 2.676854 17 H 2.785858 3.781701 3.767496 2.871124 2.113177 18 H 3.361256 4.326354 4.030319 2.771676 2.128872 19 H 6.306055 7.655895 8.159104 7.262688 5.977604 20 H 5.101335 6.425512 7.171996 6.502421 5.114284 21 H 5.510934 6.841448 7.392842 6.530922 5.190007 22 H 5.005868 6.274571 6.394183 5.277721 4.217041 23 H 4.584088 5.851844 6.177104 5.285310 4.163627 24 H 2.684882 2.118246 3.427958 4.317439 3.995794 25 H 2.803570 2.124364 2.882542 3.782622 3.809983 26 H 3.344390 2.125664 2.794792 4.046520 4.331667 6 7 8 9 10 6 C 0.000000 7 C 1.540738 0.000000 8 C 2.532033 3.916263 0.000000 9 C 1.542924 2.558401 1.546422 0.000000 10 C 5.327196 4.762201 7.478787 6.663338 0.000000 11 I 4.065904 5.018458 4.547260 4.835423 4.844436 12 H 2.780871 2.817792 4.778852 4.120466 2.733888 13 H 5.777626 4.615572 8.286578 7.110554 2.880044 14 H 4.296691 2.875980 6.737966 5.370840 4.591275 15 H 1.095615 2.161326 2.768620 2.176128 5.681582 16 H 1.092764 2.149901 2.753808 2.174715 4.733685 17 H 2.189186 1.095531 4.229481 2.806077 4.713122 18 H 2.185113 1.093668 4.269214 2.848669 5.610638 19 H 3.491845 4.735789 1.095299 2.189485 8.446250 20 H 2.752984 4.185033 1.093986 2.172654 7.059365 21 H 2.784034 4.227461 1.095291 2.188030 7.764932 22 H 2.179263 2.805065 2.183501 1.098902 7.348534 23 H 2.171970 2.788475 2.169486 1.098173 6.628172 24 H 5.334114 5.081932 7.258769 6.655569 1.091575 25 H 5.417597 4.757344 7.490857 6.597059 1.092664 26 H 6.291917 5.634256 8.509283 7.669467 1.091325 11 12 13 14 15 11 I 0.000000 12 H 2.903829 0.000000 13 H 7.005733 4.232199 0.000000 14 H 7.065026 4.249206 2.710823 0.000000 15 H 4.265172 3.167916 5.983164 4.475347 0.000000 16 H 3.028160 2.042151 5.723412 4.743022 1.763484 17 H 5.228762 3.035871 4.702607 3.157208 3.080389 18 H 6.005259 3.839657 4.950567 2.678127 2.496412 19 H 5.429589 5.782527 9.220071 7.548045 3.778718 20 H 3.649401 4.383222 8.239555 7.022273 3.094911 21 H 4.737842 5.041057 8.465232 6.885844 2.570280 22 H 5.860114 4.913123 7.402193 5.327968 2.524679 23 H 5.020475 4.261233 7.182924 5.548307 3.078739 24 H 4.048131 2.562358 3.874272 5.376985 5.635541 25 H 5.096253 2.999690 3.183018 4.706226 5.962788 26 H 5.775685 3.750163 2.727793 4.973463 6.565599 16 17 18 19 20 16 H 0.000000 17 H 2.523517 0.000000 18 H 3.066109 1.785417 0.000000 19 H 3.760915 4.918793 4.976771 0.000000 20 H 2.522013 4.400265 4.773247 1.783410 0.000000 21 H 3.104665 4.777263 4.463975 1.777856 1.772898 22 H 3.082143 3.143945 2.654499 2.527160 3.082355 23 H 2.516799 2.588390 3.193834 2.508795 2.504687 24 H 4.574971 5.102662 6.019107 8.242247 6.713198 25 H 4.820360 4.457158 5.633342 8.378651 7.060064 26 H 5.756268 5.621134 6.387867 9.492210 8.112543 21 22 23 24 25 21 H 0.000000 22 H 2.536328 0.000000 23 H 3.083390 1.777744 0.000000 24 H 7.510529 7.446366 6.664973 0.000000 25 H 7.922401 7.299065 6.383648 1.787603 0.000000 26 H 8.744565 8.301208 7.662856 1.782651 1.790122 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.704425 -0.443407 -0.128780 2 7 0 -2.591522 -1.463587 -0.168230 3 6 0 -3.886098 -0.868959 -0.170974 4 6 0 -3.728691 0.457111 -0.288315 5 7 0 -2.334156 0.738036 -0.366940 6 6 0 -0.277532 2.155762 -0.199248 7 6 0 -1.754767 2.011538 0.214090 8 6 0 1.874055 3.471862 0.023790 9 6 0 0.387523 3.391366 0.442312 10 6 0 -2.305489 -2.700771 0.625671 11 53 0 2.202635 -1.062836 -0.054437 12 1 0 -0.655988 -0.581290 0.114702 13 1 0 -4.792248 -1.448469 -0.110819 14 1 0 -4.472929 1.235659 -0.315882 15 1 0 -0.218351 2.223658 -1.291155 16 1 0 0.251758 1.247966 0.100570 17 1 0 -1.855766 1.941736 1.302720 18 1 0 -2.346892 2.855807 -0.150202 19 1 0 2.361539 4.337565 0.484875 20 1 0 2.392284 2.560596 0.336583 21 1 0 1.965396 3.560086 -1.064115 22 1 0 -0.141227 4.304745 0.136128 23 1 0 0.326547 3.313899 1.536051 24 1 0 -1.298289 -3.046919 0.386367 25 1 0 -2.374532 -2.468066 1.691034 26 1 0 -3.028675 -3.474788 0.363198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6351924 0.3563836 0.2330929 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.8059496738 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15704. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.672510478 A.U. after 17 cycles Convg = 0.3249D-08 -V/T = 2.0251 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15704. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001898914 -0.012610000 0.018481499 2 7 -0.008692901 0.013705654 -0.034450422 3 6 0.032294167 0.005425740 0.007558664 4 6 -0.030986040 -0.006723785 0.013137441 5 7 0.002390194 0.013517836 -0.037681064 6 6 -0.003536186 0.008523785 -0.002998405 7 6 -0.001715272 -0.008310194 0.014756145 8 6 -0.001145781 0.004057041 -0.002815019 9 6 0.004738198 -0.003319455 0.003291498 10 6 0.005247587 -0.002053847 0.012810753 11 53 -0.000671993 0.010239510 -0.000965352 12 1 0.001620417 -0.010286166 0.004874576 13 1 0.001947019 -0.000629280 0.000783173 14 1 -0.000882884 -0.000883109 0.002784377 15 1 0.000383842 -0.000985976 0.001525467 16 1 -0.000685320 -0.008507600 0.000086076 17 1 -0.001275628 0.000425958 -0.001152663 18 1 0.000531496 0.002502805 0.001066682 19 1 -0.000802018 -0.001519259 -0.000226089 20 1 0.000704528 -0.002406646 0.000717795 21 1 0.000019816 -0.001135614 0.001299893 22 1 -0.001776279 0.000946193 -0.000752982 23 1 -0.001267944 0.000920506 -0.001588510 24 1 0.000483215 -0.001280967 -0.000182674 25 1 0.000617394 0.000231503 -0.001021708 26 1 0.000561458 0.000155368 0.000660849 ------------------------------------------------------------------- Cartesian Forces: Max 0.037681064 RMS 0.009395939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028962922 RMS 0.003611242 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.06D-02 DEPred=-4.42D-02 R= 9.17D-01 SS= 1.41D+00 RLast= 8.29D-01 DXNew= 8.4853D-01 2.4867D+00 Trust test= 9.17D-01 RLast= 8.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00360 0.00495 0.00578 0.00583 Eigenvalues --- 0.00640 0.00687 0.00701 0.00765 0.00774 Eigenvalues --- 0.00932 0.01371 0.01661 0.01772 0.02005 Eigenvalues --- 0.02155 0.03286 0.03612 0.04003 0.04568 Eigenvalues --- 0.04717 0.05243 0.05982 0.06127 0.07066 Eigenvalues --- 0.07405 0.07565 0.07655 0.07809 0.08684 Eigenvalues --- 0.09116 0.11183 0.12187 0.12465 0.13801 Eigenvalues --- 0.15691 0.15996 0.16000 0.16000 0.16085 Eigenvalues --- 0.16123 0.17040 0.18148 0.19034 0.20541 Eigenvalues --- 0.21697 0.22023 0.26647 0.27570 0.28044 Eigenvalues --- 0.28245 0.31045 0.32592 0.34699 0.34840 Eigenvalues --- 0.35126 0.35796 0.36131 0.37133 0.37208 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37674 0.45299 RFO step: Lambda=-2.29668947D-02 EMin= 3.09664956D-03 Quartic linear search produced a step of 0.30947. Iteration 1 RMS(Cart)= 0.11511968 RMS(Int)= 0.00874006 Iteration 2 RMS(Cart)= 0.01391820 RMS(Int)= 0.00413484 Iteration 3 RMS(Cart)= 0.00008115 RMS(Int)= 0.00413453 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00413453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55586 0.00936 -0.04408 0.05533 0.01236 2.56822 R2 2.56967 0.00534 -0.04190 0.03999 0.00267 2.57234 R3 2.05061 0.00223 0.00348 0.00423 0.00872 2.05933 R4 2.69212 -0.00266 -0.01479 0.00365 -0.01273 2.67940 R5 2.83000 -0.00100 0.00388 -0.00634 -0.00245 2.82755 R6 2.53323 0.02896 -0.04759 0.14190 0.09217 2.62539 R7 2.03579 0.00039 0.00074 0.00041 0.00114 2.03693 R8 2.69233 -0.00246 -0.01536 0.00395 -0.01109 2.68124 R9 2.03599 0.00036 0.00083 0.00025 0.00108 2.03707 R10 2.86285 0.00090 0.01062 -0.00619 0.00582 2.86868 R11 2.91157 0.00018 -0.00206 0.00060 -0.00171 2.90986 R12 2.91570 0.00005 -0.00138 0.00076 -0.00024 2.91546 R13 2.07041 0.00162 0.00666 -0.00007 0.00658 2.07700 R14 2.06502 0.00174 0.00623 0.00239 0.00709 2.07211 R15 2.07025 0.00118 0.00640 -0.00122 0.00518 2.07543 R16 2.06673 0.00119 0.00591 -0.00082 0.00508 2.07182 R17 2.92231 0.00013 0.00000 -0.00013 0.00020 2.92251 R18 2.06982 0.00142 0.00616 -0.00039 0.00577 2.07559 R19 2.06733 0.00172 0.00588 -0.00026 0.00494 2.07227 R20 2.06980 0.00146 0.00645 -0.00042 0.00602 2.07582 R21 2.07662 0.00164 0.00744 -0.00060 0.00684 2.08346 R22 2.07525 0.00164 0.00727 -0.00046 0.00681 2.08206 R23 2.06278 0.00132 0.00520 0.00002 0.00522 2.06800 R24 2.06484 0.00086 0.00543 -0.00149 0.00394 2.06878 R25 2.06231 0.00066 0.00519 -0.00186 0.00334 2.06564 R26 5.48744 -0.00716 -0.06416 -0.15578 -0.21900 5.26844 R27 5.72239 -0.00137 -0.01420 -0.01422 -0.03000 5.69239 R28 6.89637 0.00069 0.00273 0.01690 0.01899 6.91536 A1 1.92463 0.00306 -0.00059 -0.01161 -0.00576 1.91887 A2 2.14649 -0.00218 -0.00722 0.00706 -0.00948 2.13700 A3 2.21072 -0.00084 0.00745 0.00562 0.01570 2.22642 A4 1.85588 0.00088 0.01377 0.02893 0.02912 1.88500 A5 2.07419 0.00195 0.02331 0.04974 0.05171 2.12591 A6 2.11696 0.00439 0.03085 0.05641 0.06707 2.18402 A7 1.88216 -0.00240 -0.00288 -0.01718 -0.01725 1.86491 A8 2.14090 -0.00074 -0.01235 0.00525 -0.00961 2.13129 A9 2.25982 0.00310 0.01514 0.01056 0.02308 2.28290 A10 1.89106 -0.00183 -0.00261 -0.01526 -0.01443 1.87663 A11 2.26004 0.00238 0.01420 0.00898 0.01836 2.27840 A12 2.13204 -0.00052 -0.00910 0.00672 -0.00675 2.12529 A13 1.84659 0.00152 0.01187 0.03233 0.02911 1.87570 A14 2.07838 0.00221 0.02596 0.04740 0.05835 2.13674 A15 2.11639 0.00343 0.02871 0.05639 0.06182 2.17821 A16 1.95701 0.00164 0.00675 0.01113 0.01863 1.97564 A17 1.90176 -0.00008 -0.00127 -0.00048 -0.00258 1.89919 A18 1.88918 -0.00047 -0.00288 -0.00143 -0.00463 1.88454 A19 1.91930 0.00004 0.00223 0.00289 0.00446 1.92376 A20 1.92028 -0.00017 0.00249 -0.00072 0.00183 1.92210 A21 1.87419 -0.00108 -0.00784 -0.01248 -0.01998 1.85421 A22 1.92035 0.00251 -0.00087 0.00485 0.00599 1.92634 A23 1.86742 -0.00112 -0.01069 0.00366 -0.00691 1.86052 A24 1.89032 -0.00159 -0.00438 -0.00617 -0.01201 1.87831 A25 1.94007 -0.00034 0.00734 -0.00152 0.00632 1.94639 A26 1.93636 0.00052 0.00837 0.00306 0.00983 1.94619 A27 1.90738 -0.00009 -0.00033 -0.00405 -0.00453 1.90286 A28 1.93376 0.00105 0.00339 0.00668 0.01033 1.94409 A29 1.91200 -0.00046 0.00109 0.00048 0.00101 1.91301 A30 1.93176 0.00077 0.00387 0.00104 0.00486 1.93661 A31 1.90411 -0.00042 -0.00096 -0.00129 -0.00231 1.90180 A32 1.89373 -0.00065 -0.00303 -0.00253 -0.00571 1.88802 A33 1.88766 -0.00034 -0.00456 -0.00470 -0.00890 1.87876 A34 1.92143 0.00103 0.00073 0.00649 0.00714 1.92857 A35 1.92023 -0.00012 0.00236 0.00283 0.00496 1.92519 A36 1.91103 -0.00003 0.00064 -0.00193 -0.00110 1.90993 A37 1.92181 0.00030 0.00268 0.00117 0.00358 1.92539 A38 1.90349 -0.00060 -0.00078 -0.00109 -0.00166 1.90183 A39 1.88538 -0.00062 -0.00573 -0.00779 -0.01351 1.87187 A40 1.89862 0.00014 -0.00411 0.00315 -0.00099 1.89763 A41 1.90590 0.00132 -0.00659 0.01262 0.00600 1.91191 A42 1.90907 -0.00054 0.00131 -0.00437 -0.00306 1.90601 A43 1.91728 -0.00052 0.00320 -0.00436 -0.00122 1.91605 A44 1.91114 -0.00015 0.00227 -0.00359 -0.00133 1.90982 A45 1.92162 -0.00024 0.00390 -0.00334 0.00057 1.92219 A46 0.70170 0.00191 0.00551 0.01978 0.02319 0.72490 A47 1.45077 0.00208 0.00591 0.01891 0.02245 1.47323 A48 0.75294 0.00006 -0.00045 -0.00187 -0.00218 0.75076 A49 2.85475 0.00456 0.01083 0.02061 0.03364 2.88840 A50 2.77052 0.00136 0.00355 0.00709 0.01130 2.78182 A51 2.45246 -0.00020 -0.00226 -0.00204 -0.00425 2.44821 D1 -0.20542 0.00481 0.05912 0.06863 0.12573 -0.07969 D2 -2.66977 -0.00566 -0.01801 -0.11617 -0.13273 -2.80251 D3 2.88374 0.00557 0.04890 0.08940 0.13613 3.01987 D4 0.41939 -0.00490 -0.02824 -0.09540 -0.12233 0.29705 D5 0.20626 -0.00486 -0.05288 -0.07504 -0.12597 0.08029 D6 2.66302 0.00500 0.02101 0.10870 0.12846 2.79147 D7 -2.88050 -0.00561 -0.04198 -0.09678 -0.13605 -3.01655 D8 -0.42374 0.00425 0.03191 0.08696 0.11838 -0.30536 D9 1.55701 -0.00211 -0.00619 -0.05697 -0.05973 1.49728 D10 -1.64591 -0.00111 -0.01828 -0.03319 -0.04826 -1.69417 D11 0.12130 -0.00321 -0.04105 -0.03339 -0.07453 0.04677 D12 -3.04414 -0.00496 -0.04982 -0.08857 -0.13789 3.10115 D13 2.56533 0.00636 0.03338 0.15345 0.18675 2.75207 D14 -0.60011 0.00462 0.02461 0.09827 0.12338 -0.47673 D15 -0.90087 0.00541 0.04489 0.10797 0.15615 -0.74472 D16 1.19151 0.00564 0.04225 0.11204 0.15763 1.34914 D17 -2.98768 0.00583 0.04380 0.11303 0.16014 -2.82754 D18 3.02135 -0.00510 -0.03445 -0.09411 -0.13190 2.88945 D19 -1.16946 -0.00487 -0.03709 -0.09004 -0.13042 -1.29987 D20 0.93454 -0.00468 -0.03554 -0.08905 -0.12791 0.80663 D21 0.00297 -0.00016 0.01052 -0.01158 -0.00131 0.00167 D22 -3.12871 -0.00250 -0.02754 -0.06293 -0.09313 3.06135 D23 -3.11261 0.00182 0.01999 0.04875 0.07029 -3.04232 D24 0.03890 -0.00052 -0.01806 -0.00261 -0.02153 0.01736 D25 -0.12516 0.00324 0.02453 0.05110 0.07586 -0.04929 D26 -2.56352 -0.00628 -0.04937 -0.13298 -0.18408 -2.74760 D27 3.00740 0.00540 0.06133 0.09794 0.15810 -3.11768 D28 0.56903 -0.00412 -0.01256 -0.08613 -0.10184 0.46720 D29 0.94314 -0.00500 -0.03431 -0.08393 -0.11963 0.82351 D30 -1.16648 -0.00536 -0.03614 -0.08711 -0.12649 -1.29297 D31 3.06241 -0.00383 -0.02731 -0.08111 -0.11153 2.95087 D32 -2.99081 0.00556 0.04226 0.11877 0.16671 -2.82410 D33 1.18275 0.00521 0.04043 0.11560 0.15985 1.34260 D34 -0.87155 0.00674 0.04926 0.12160 0.17481 -0.69674 D35 -3.07688 0.00128 0.01589 0.03108 0.04493 -3.03195 D36 -1.01149 0.00128 0.00671 0.03776 0.04415 -0.96734 D37 1.11477 0.00129 0.01657 0.03367 0.04969 1.16446 D38 1.07748 0.00020 0.00960 0.02043 0.02858 1.10605 D39 -3.14031 0.00021 0.00042 0.02711 0.02780 -3.11251 D40 -1.01405 0.00021 0.01028 0.02302 0.03334 -0.98072 D41 -0.95546 0.00178 0.02132 0.03629 0.05602 -0.89944 D42 1.10993 0.00179 0.01214 0.04298 0.05524 1.16518 D43 -3.04699 0.00180 0.02200 0.03888 0.06078 -2.98621 D44 3.11828 -0.00101 -0.00422 -0.00842 -0.01194 3.10634 D45 -1.04380 -0.00004 0.00108 -0.00088 0.00057 -1.04322 D46 1.02576 -0.00088 -0.00411 -0.00988 -0.01363 1.01214 D47 -1.04612 0.00003 0.00010 0.00048 0.00079 -1.04533 D48 1.07499 0.00100 0.00540 0.00802 0.01330 1.08829 D49 -3.13863 0.00015 0.00022 -0.00098 -0.00090 -3.13954 D50 1.01479 -0.00138 -0.00663 -0.01349 -0.01986 0.99493 D51 3.13590 -0.00041 -0.00133 -0.00595 -0.00735 3.12855 D52 -1.07772 -0.00125 -0.00652 -0.01495 -0.02155 -1.09927 D53 2.46381 -0.00111 -0.01358 -0.02994 -0.04456 2.41925 D54 -1.67547 0.00050 -0.00556 -0.01757 -0.02335 -1.69882 D55 0.41309 -0.00020 -0.00613 -0.02195 -0.02879 0.38431 D56 -3.12725 0.00032 0.00277 0.00669 0.00920 -3.11805 D57 1.03577 -0.00040 -0.00235 -0.00185 -0.00413 1.03163 D58 -1.03017 0.00054 0.00351 0.00761 0.01119 -1.01899 D59 -1.02563 0.00016 0.00440 0.00963 0.01360 -1.01204 D60 3.13738 -0.00056 -0.00072 0.00109 0.00026 3.13765 D61 1.07144 0.00038 0.00514 0.01055 0.01559 1.08703 D62 1.05435 -0.00007 0.00185 0.00478 0.00624 1.06059 D63 -1.06582 -0.00079 -0.00327 -0.00377 -0.00709 -1.07291 D64 -3.13176 0.00015 0.00259 0.00569 0.00823 -3.12353 D65 0.98577 -0.00024 -0.00269 -0.00839 -0.01144 0.97433 D66 3.10535 0.00050 0.00155 -0.00068 0.00046 3.10581 D67 -1.12120 -0.00070 -0.00529 -0.00707 -0.01253 -1.13373 D68 1.70592 -0.00029 -0.00065 -0.01908 -0.01650 1.68943 D69 1.79677 -0.00178 -0.00970 -0.03199 -0.03648 1.76029 D70 -2.07538 0.00295 0.02137 0.04348 0.06253 -2.01285 D71 1.19831 0.00081 0.00837 0.02522 0.03390 1.23221 D72 -0.66852 0.00137 0.00866 0.01230 0.02096 -0.64756 D73 -0.58278 0.00015 0.00092 0.00231 0.00408 -0.57870 Item Value Threshold Converged? Maximum Force 0.028963 0.000450 NO RMS Force 0.003611 0.000300 NO Maximum Displacement 0.562809 0.001800 NO RMS Displacement 0.112306 0.001200 NO Predicted change in Energy=-2.172581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794011 0.703407 0.095474 2 7 0 1.773399 1.641423 0.184507 3 6 0 1.157664 2.897009 0.418492 4 6 0 -0.207445 2.662337 0.525993 5 7 0 -0.415748 1.268747 0.359685 6 6 0 -1.737820 -0.863923 0.277494 7 6 0 -1.723655 0.634314 -0.077708 8 6 0 -2.897675 -3.112568 0.074106 9 6 0 -2.971711 -1.607645 -0.274422 10 6 0 3.113829 1.444703 -0.450615 11 53 0 1.647974 -3.038425 -0.239436 12 1 0 0.996799 -0.328019 -0.191917 13 1 0 1.730958 3.798235 0.563373 14 1 0 -1.016806 3.332457 0.766602 15 1 0 -1.687896 -0.969619 1.370360 16 1 0 -0.818678 -1.313797 -0.116375 17 1 0 -1.801824 0.792097 -1.161773 18 1 0 -2.537325 1.173490 0.421524 19 1 0 -3.758050 -3.660765 -0.332850 20 1 0 -1.975547 -3.540578 -0.337011 21 1 0 -2.878665 -3.263485 1.162003 22 1 0 -3.897305 -1.166053 0.130330 23 1 0 -3.007853 -1.495110 -1.369841 24 1 0 3.440781 0.416135 -0.269704 25 1 0 3.038843 1.625617 -1.527705 26 1 0 3.829746 2.138015 -0.001584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359045 0.000000 3 C 2.246880 1.417876 0.000000 4 C 2.241799 2.254467 1.389299 0.000000 5 N 1.361224 2.227541 2.265021 1.418852 0.000000 6 C 2.983257 4.314402 4.748506 3.852052 2.510560 7 C 2.524561 3.648618 3.697026 2.603118 1.518038 8 C 5.309488 6.665699 7.258056 6.386788 5.043554 9 C 4.433785 5.769154 6.150104 5.149231 3.899830 10 C 2.495855 1.496272 2.586720 3.669776 3.625667 11 I 3.852626 4.700685 5.991882 6.043769 4.813484 12 H 1.089751 2.150233 3.286225 3.302700 2.202093 13 H 3.267225 2.190246 1.077898 2.247013 3.323875 14 H 3.262112 3.314163 2.244798 1.077970 2.187636 15 H 3.253338 4.494925 4.894290 4.011956 2.765883 16 H 2.591285 3.942425 4.682189 4.073804 2.656787 17 H 2.885635 3.913571 3.960613 2.981341 2.112638 18 H 3.380101 4.342520 4.077189 2.766933 2.124615 19 H 6.320658 7.679700 8.230016 7.302467 5.995888 20 H 5.086148 6.417142 7.199328 6.507466 5.103721 21 H 5.510197 6.830470 7.402462 6.531102 5.220230 22 H 5.050202 6.327855 6.491859 5.331809 4.254656 23 H 4.629772 5.925724 6.311923 5.359182 4.165234 24 H 2.687242 2.118443 3.441071 4.357535 3.999486 25 H 2.919667 2.129147 2.990477 3.978800 3.952695 26 H 3.359049 2.123628 2.809369 4.105138 4.348604 6 7 8 9 10 6 C 0.000000 7 C 1.539832 0.000000 8 C 2.538313 3.929439 0.000000 9 C 1.542797 2.573465 1.546526 0.000000 10 C 5.422029 4.919049 7.561893 6.810409 0.000000 11 I 4.057004 4.988292 4.557053 4.836305 4.721415 12 H 2.825895 2.887906 4.794936 4.170530 2.773316 13 H 5.818063 4.728185 8.332035 7.213913 2.911979 14 H 4.285871 2.914184 6.749486 5.413871 4.701849 15 H 1.099100 2.161199 2.781379 2.181873 5.674633 16 H 1.096514 2.148399 2.755737 2.178733 4.815148 17 H 2.194992 1.098273 4.239657 2.813324 5.009519 18 H 2.193399 1.096358 4.315187 2.899611 5.724485 19 H 3.503738 4.759366 1.098353 2.199328 8.561682 20 H 2.756559 4.190515 1.096599 2.175428 7.125144 21 H 2.800318 4.250150 1.098479 2.194032 7.789580 22 H 2.185479 2.830081 2.188913 1.102521 7.503969 23 H 2.173728 2.802360 2.171011 1.101777 6.852917 24 H 5.362451 5.172607 7.262642 6.724266 1.094339 25 H 5.680939 5.076078 7.762631 6.939126 1.094750 26 H 6.331453 5.753883 8.534198 7.769442 1.093090 11 12 13 14 15 11 I 0.000000 12 H 2.787937 0.000000 13 H 6.884135 4.258570 0.000000 14 H 6.978632 4.286309 2.794362 0.000000 15 H 4.242573 3.171742 5.922180 4.395765 0.000000 16 H 3.012284 2.067225 5.752875 4.733559 1.756241 17 H 5.236861 3.166634 4.949095 3.284557 3.086798 18 H 5.974430 3.888556 5.012748 2.663118 2.492937 19 H 5.442530 5.808240 9.304252 7.591335 3.798517 20 H 3.659451 4.379090 8.270855 7.026789 3.099627 21 H 4.743959 5.046710 8.454281 6.865080 2.592907 22 H 5.864522 4.975782 7.517249 5.379472 2.541210 23 H 5.033523 4.334379 7.362958 5.642168 3.086605 24 H 3.892179 2.555946 3.880220 5.426688 5.559986 25 H 5.034625 3.125854 3.286859 4.962403 6.121772 26 H 5.622476 3.760736 2.735035 5.050333 6.479505 16 17 18 19 20 16 H 0.000000 17 H 2.548377 0.000000 18 H 3.070778 1.786968 0.000000 19 H 3.767629 4.933753 5.042744 0.000000 20 H 2.519044 4.413897 4.807640 1.786555 0.000000 21 H 3.111123 4.796589 4.511271 1.779251 1.771848 22 H 3.092028 3.145620 2.721728 2.541164 3.090296 23 H 2.529138 2.594054 3.248355 2.515593 2.513231 24 H 4.599909 5.331232 6.065404 8.273347 6.707959 25 H 5.050987 4.925517 5.924320 8.693174 7.297358 26 H 5.791029 5.905261 6.453597 9.555639 8.127752 21 22 23 24 25 21 H 0.000000 22 H 2.549744 0.000000 23 H 3.090966 1.774801 0.000000 24 H 7.451496 7.517370 6.815279 0.000000 25 H 8.133557 7.658503 6.806349 1.790800 0.000000 26 H 8.690967 8.404855 7.862854 1.785512 1.793634 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674326 -0.375638 -0.032487 2 7 0 -2.591739 -1.375705 -0.104752 3 6 0 -3.876808 -0.785079 -0.205416 4 6 0 -3.685427 0.590174 -0.252362 5 7 0 -2.288693 0.829755 -0.182527 6 6 0 -0.189789 2.207238 -0.189714 7 6 0 -1.654575 2.129587 0.278745 8 6 0 2.038283 3.419536 -0.094513 9 6 0 0.564110 3.430086 0.372871 10 6 0 -2.312261 -2.742777 0.435466 11 53 0 2.102377 -1.136703 -0.037031 12 1 0 -0.618736 -0.563642 0.162298 13 1 0 -4.772077 -1.375684 -0.312854 14 1 0 -4.392379 1.391578 -0.393748 15 1 0 -0.169285 2.220782 -1.288539 16 1 0 0.312477 1.281357 0.114945 17 1 0 -1.728384 2.143190 1.374451 18 1 0 -2.251506 2.953393 -0.129932 19 1 0 2.595217 4.271860 0.317494 20 1 0 2.520192 2.489084 0.228832 21 1 0 2.103474 3.464986 -1.190113 22 1 0 0.069081 4.363249 0.057109 23 1 0 0.537336 3.402445 1.473976 24 1 0 -1.293310 -3.028958 0.157229 25 1 0 -2.409593 -2.732644 1.525833 26 1 0 -3.020728 -3.452858 0.001062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6177283 0.3717306 0.2358628 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 584.8499397264 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3471 LenP2D= 15641. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.691154786 A.U. after 15 cycles Convg = 0.6845D-08 -V/T = 2.0257 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3471 LenP2D= 15641. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002377621 -0.002287050 0.003684433 2 7 -0.010176595 0.009883915 -0.018043668 3 6 -0.008368845 -0.010534492 0.007630019 4 6 0.010657784 -0.006304624 0.006020728 5 7 0.006129033 0.011767427 -0.020229714 6 6 0.001384912 0.005591146 0.000430742 7 6 0.002983073 -0.001459882 0.010430305 8 6 -0.000124483 0.001583090 -0.000848789 9 6 0.001579808 -0.000666525 0.000060203 10 6 -0.001048990 -0.001588600 0.011300606 11 53 -0.000169451 0.009223973 -0.000828814 12 1 -0.000329302 -0.008405520 0.002458840 13 1 -0.000811078 0.000723421 -0.001751900 14 1 0.000368767 0.000778656 -0.001169926 15 1 -0.000805247 -0.000585531 -0.000129844 16 1 -0.002638582 -0.007422188 -0.000389095 17 1 -0.000900243 -0.000492458 0.000687156 18 1 0.001213830 0.001309242 0.000046404 19 1 0.000560637 0.000451898 0.000054953 20 1 -0.000545629 -0.001455131 0.000750664 21 1 -0.000120235 -0.000196740 -0.000357190 22 1 0.000314313 -0.000142324 -0.000475227 23 1 -0.000572282 0.000389191 0.000457510 24 1 -0.000713951 -0.000105725 -0.000540265 25 1 -0.000039389 0.000060590 0.000701156 26 1 -0.000205476 -0.000115759 0.000050714 ------------------------------------------------------------------- Cartesian Forces: Max 0.020229714 RMS 0.005187577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014525879 RMS 0.002263480 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.86D-02 DEPred=-2.17D-02 R= 8.58D-01 SS= 1.41D+00 RLast= 8.16D-01 DXNew= 1.4270D+00 2.4492D+00 Trust test= 8.58D-01 RLast= 8.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00363 0.00473 0.00564 0.00584 Eigenvalues --- 0.00593 0.00676 0.00680 0.00702 0.00766 Eigenvalues --- 0.00850 0.01080 0.01361 0.01698 0.02051 Eigenvalues --- 0.02475 0.03225 0.03535 0.04000 0.04489 Eigenvalues --- 0.04687 0.05204 0.05946 0.06084 0.07150 Eigenvalues --- 0.07399 0.07540 0.07675 0.07905 0.08911 Eigenvalues --- 0.09200 0.11237 0.12191 0.12493 0.13945 Eigenvalues --- 0.15651 0.15866 0.16000 0.16001 0.16118 Eigenvalues --- 0.16358 0.17828 0.19872 0.20615 0.21533 Eigenvalues --- 0.22379 0.22776 0.26912 0.27587 0.28073 Eigenvalues --- 0.28369 0.31306 0.32779 0.34507 0.34943 Eigenvalues --- 0.35316 0.36034 0.36214 0.37133 0.37211 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.39477 0.51966 RFO step: Lambda=-1.67893761D-02 EMin= 3.08397587D-03 Quartic linear search produced a step of 0.83905. Iteration 1 RMS(Cart)= 0.14546561 RMS(Int)= 0.02743795 Iteration 2 RMS(Cart)= 0.05755836 RMS(Int)= 0.00653874 Iteration 3 RMS(Cart)= 0.00265262 RMS(Int)= 0.00628285 Iteration 4 RMS(Cart)= 0.00000783 RMS(Int)= 0.00628284 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00628284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56822 -0.00448 0.01037 -0.03439 -0.02085 2.54738 R2 2.57234 -0.00448 0.00224 -0.02943 -0.01836 2.55398 R3 2.05933 0.00126 0.00732 0.00571 0.01586 2.07519 R4 2.67940 -0.00759 -0.01068 -0.03400 -0.04701 2.63239 R5 2.82755 -0.00646 -0.00206 -0.02891 -0.03097 2.79658 R6 2.62539 -0.01453 0.07733 -0.09429 -0.02167 2.60372 R7 2.03693 -0.00006 0.00096 -0.00145 -0.00049 2.03645 R8 2.68124 -0.00797 -0.00930 -0.03514 -0.04485 2.63639 R9 2.03707 -0.00005 0.00091 -0.00133 -0.00042 2.03664 R10 2.86868 -0.00543 0.00488 -0.02505 -0.01783 2.85084 R11 2.90986 -0.00031 -0.00144 -0.00697 -0.00947 2.90039 R12 2.91546 -0.00112 -0.00020 -0.00821 -0.00769 2.90777 R13 2.07700 -0.00011 0.00552 -0.00135 0.00417 2.08117 R14 2.07211 -0.00022 0.00595 -0.00149 0.00112 2.07323 R15 2.07543 -0.00068 0.00435 -0.00354 0.00081 2.07625 R16 2.07182 -0.00024 0.00426 -0.00180 0.00246 2.07428 R17 2.92251 -0.00070 0.00017 -0.00661 -0.00611 2.91640 R18 2.07559 -0.00069 0.00484 -0.00388 0.00096 2.07655 R19 2.07227 0.00021 0.00414 -0.00150 0.00135 2.07362 R20 2.07582 -0.00032 0.00505 -0.00221 0.00284 2.07867 R21 2.08346 -0.00050 0.00574 -0.00295 0.00279 2.08625 R22 2.08206 -0.00040 0.00571 -0.00254 0.00318 2.08523 R23 2.06800 -0.00020 0.00438 -0.00189 0.00249 2.07049 R24 2.06878 -0.00068 0.00331 -0.00354 -0.00023 2.06854 R25 2.06564 -0.00019 0.00280 -0.00134 0.00146 2.06710 R26 5.26844 -0.00644 -0.18375 -0.23298 -0.41414 4.85430 R27 5.69239 -0.00145 -0.02517 -0.06108 -0.08953 5.60286 R28 6.91536 0.00047 0.01594 0.01419 0.02893 6.94430 A1 1.91887 -0.00459 -0.00483 -0.03534 -0.02942 1.88945 A2 2.13700 0.00230 -0.00795 0.00777 -0.01854 2.11846 A3 2.22642 0.00235 0.01317 0.03246 0.04559 2.27202 A4 1.88500 0.00104 0.02443 0.00954 0.02022 1.90522 A5 2.12591 -0.00090 0.04339 0.00667 0.01653 2.14243 A6 2.18402 0.00175 0.05627 0.02036 0.04386 2.22789 A7 1.86491 0.00129 -0.01448 0.00397 -0.00527 1.85964 A8 2.13129 0.00023 -0.00806 0.00575 -0.00616 2.12513 A9 2.28290 -0.00155 0.01936 -0.00914 0.00584 2.28874 A10 1.87663 0.00067 -0.01210 0.00008 -0.00544 1.87120 A11 2.27840 -0.00125 0.01540 -0.00587 0.00397 2.28237 A12 2.12529 0.00055 -0.00566 0.00752 -0.00352 2.12177 A13 1.87570 0.00161 0.02442 0.01157 0.01900 1.89469 A14 2.13674 0.00022 0.04896 0.02035 0.04709 2.18382 A15 2.17821 0.00002 0.05187 0.00543 0.01747 2.19569 A16 1.97564 0.00010 0.01563 -0.00274 0.01395 1.98959 A17 1.89919 0.00042 -0.00216 0.00740 0.00442 1.90360 A18 1.88454 -0.00019 -0.00389 -0.00785 -0.01346 1.87108 A19 1.92376 -0.00009 0.00374 0.00070 0.00338 1.92713 A20 1.92210 0.00013 0.00153 -0.00207 0.00124 1.92335 A21 1.85421 -0.00040 -0.01676 0.00499 -0.01168 1.84253 A22 1.92634 0.00069 0.00502 -0.00433 0.00372 1.93006 A23 1.86052 -0.00006 -0.00579 -0.00095 -0.00740 1.85311 A24 1.87831 -0.00090 -0.01008 -0.00602 -0.01754 1.86078 A25 1.94639 -0.00065 0.00530 -0.00515 0.00148 1.94786 A26 1.94619 0.00099 0.00825 0.01695 0.02241 1.96860 A27 1.90286 -0.00014 -0.00380 -0.00136 -0.00506 1.89780 A28 1.94409 -0.00007 0.00867 -0.00398 0.00505 1.94914 A29 1.91301 -0.00028 0.00085 -0.00051 -0.00073 1.91228 A30 1.93661 0.00026 0.00408 0.00059 0.00475 1.94136 A31 1.90180 -0.00011 -0.00194 0.00083 -0.00098 1.90081 A32 1.88802 -0.00005 -0.00479 0.00129 -0.00367 1.88435 A33 1.87876 0.00025 -0.00747 0.00201 -0.00490 1.87386 A34 1.92857 0.00009 0.00599 -0.00396 0.00246 1.93103 A35 1.92519 -0.00020 0.00416 0.00049 0.00425 1.92944 A36 1.90993 0.00023 -0.00092 0.00152 0.00065 1.91059 A37 1.92539 0.00038 0.00300 0.00209 0.00456 1.92995 A38 1.90183 -0.00025 -0.00139 0.00231 0.00109 1.90292 A39 1.87187 -0.00027 -0.01133 -0.00234 -0.01357 1.85830 A40 1.89763 -0.00048 -0.00083 -0.00633 -0.00718 1.89045 A41 1.91191 -0.00018 0.00504 -0.01091 -0.00589 1.90601 A42 1.90601 0.00002 -0.00256 0.00385 0.00129 1.90731 A43 1.91605 0.00001 -0.00103 0.00028 -0.00080 1.91525 A44 1.90982 0.00051 -0.00111 0.00996 0.00885 1.91867 A45 1.92219 0.00012 0.00048 0.00306 0.00353 1.92572 A46 0.72490 -0.00048 0.01946 0.01397 0.03036 0.75526 A47 1.47323 -0.00076 0.01884 0.00881 0.02500 1.49822 A48 0.75076 -0.00032 -0.00183 -0.00524 -0.00632 0.74444 A49 2.88840 0.00301 0.02823 0.01608 0.04817 2.93657 A50 2.78182 0.00152 0.00948 0.01843 0.02785 2.80967 A51 2.44821 -0.00025 -0.00357 -0.00668 -0.01083 2.43738 D1 -0.07969 0.00030 0.10549 -0.11599 -0.01295 -0.09264 D2 -2.80251 -0.00442 -0.11137 -0.20279 -0.30838 -3.11088 D3 3.01987 0.00193 0.11422 0.00087 0.10741 3.12728 D4 0.29705 -0.00280 -0.10264 -0.08593 -0.18801 0.10904 D5 0.08029 -0.00034 -0.10569 0.10538 0.00281 0.08310 D6 2.79147 0.00374 0.10778 0.18770 0.29628 3.08775 D7 -3.01655 -0.00206 -0.11415 -0.01816 -0.12949 3.13715 D8 -0.30536 0.00202 0.09933 0.06416 0.16398 -0.14139 D9 1.49728 -0.00244 -0.05012 -0.15181 -0.19781 1.29947 D10 -1.69417 -0.00068 -0.04049 -0.01506 -0.05054 -1.74471 D11 0.04677 0.00006 -0.06254 0.08107 0.01887 0.06563 D12 3.10115 -0.00037 -0.11570 0.08668 -0.02744 3.07371 D13 2.75207 0.00417 0.15669 0.16724 0.32409 3.07616 D14 -0.47673 0.00375 0.10352 0.17286 0.27778 -0.19895 D15 -0.74472 0.00319 0.13102 0.07327 0.20673 -0.53799 D16 1.34914 0.00280 0.13226 0.06328 0.19802 1.54717 D17 -2.82754 0.00284 0.13436 0.06270 0.19953 -2.62802 D18 2.88945 -0.00203 -0.11067 -0.02537 -0.13853 2.75092 D19 -1.29987 -0.00242 -0.10942 -0.03536 -0.14723 -1.44711 D20 0.80663 -0.00238 -0.10732 -0.03594 -0.14573 0.66089 D21 0.00167 -0.00010 -0.00110 -0.01616 -0.01576 -0.01409 D22 3.06135 -0.00056 -0.07814 0.00892 -0.06980 2.99155 D23 -3.04232 0.00023 0.05898 -0.02358 0.03749 -3.00483 D24 0.01736 -0.00023 -0.01807 0.00150 -0.01655 0.00081 D25 -0.04929 0.00010 0.06365 -0.05408 0.00743 -0.04186 D26 -2.74760 -0.00418 -0.15445 -0.14356 -0.29773 -3.04533 D27 -3.11768 0.00061 0.13266 -0.07577 0.05500 -3.06268 D28 0.46720 -0.00367 -0.08545 -0.16526 -0.25017 0.21703 D29 0.82351 -0.00283 -0.10038 -0.05463 -0.15431 0.66919 D30 -1.29297 -0.00240 -0.10613 -0.04532 -0.15367 -1.44664 D31 2.95087 -0.00176 -0.09358 -0.04028 -0.13580 2.81508 D32 -2.82410 0.00237 0.13987 0.04466 0.19144 -2.63266 D33 1.34260 0.00280 0.13412 0.05397 0.19209 1.53469 D34 -0.69674 0.00344 0.14667 0.05901 0.20996 -0.48678 D35 -3.03195 0.00074 0.03770 0.03290 0.06829 -2.96367 D36 -0.96734 0.00070 0.03704 0.02565 0.06239 -0.90495 D37 1.16446 0.00077 0.04169 0.03231 0.07319 1.23765 D38 1.10605 0.00049 0.02398 0.02846 0.05084 1.15690 D39 -3.11251 0.00045 0.02333 0.02121 0.04494 -3.06757 D40 -0.98072 0.00051 0.02797 0.02787 0.05574 -0.92498 D41 -0.89944 0.00084 0.04701 0.02291 0.06930 -0.83014 D42 1.16518 0.00079 0.04635 0.01566 0.06340 1.22857 D43 -2.98621 0.00086 0.05100 0.02232 0.07420 -2.91201 D44 3.10634 -0.00074 -0.01002 -0.01546 -0.02476 3.08158 D45 -1.04322 -0.00033 0.00048 -0.01517 -0.01441 -1.05764 D46 1.01214 -0.00064 -0.01143 -0.01681 -0.02806 0.98407 D47 -1.04533 -0.00020 0.00066 -0.00728 -0.00639 -1.05172 D48 1.08829 0.00021 0.01116 -0.00699 0.00396 1.09225 D49 -3.13954 -0.00010 -0.00076 -0.00863 -0.00969 3.13396 D50 0.99493 -0.00066 -0.01666 -0.00201 -0.01790 0.97703 D51 3.12855 -0.00025 -0.00617 -0.00171 -0.00755 3.12100 D52 -1.09927 -0.00056 -0.01808 -0.00335 -0.02120 -1.12048 D53 2.41925 -0.00055 -0.03738 -0.04235 -0.08139 2.33786 D54 -1.69882 -0.00047 -0.01959 -0.05227 -0.07219 -1.77101 D55 0.38431 -0.00075 -0.02415 -0.04963 -0.07429 0.31001 D56 -3.11805 -0.00002 0.00772 0.00108 0.00852 -3.10953 D57 1.03163 -0.00009 -0.00347 0.00172 -0.00165 1.02998 D58 -1.01899 0.00016 0.00939 0.00197 0.01154 -1.00745 D59 -1.01204 -0.00039 0.01141 -0.00080 0.01007 -1.00197 D60 3.13765 -0.00046 0.00022 -0.00016 -0.00010 3.13755 D61 1.08703 -0.00021 0.01308 0.00009 0.01309 1.10012 D62 1.06059 -0.00009 0.00524 0.00173 0.00648 1.06707 D63 -1.07291 -0.00016 -0.00595 0.00237 -0.00369 -1.07660 D64 -3.12353 0.00009 0.00691 0.00262 0.00950 -3.11403 D65 0.97433 -0.00005 -0.00960 -0.01947 -0.02936 0.94497 D66 3.10581 -0.00038 0.00039 -0.02417 -0.02421 3.08160 D67 -1.13373 -0.00036 -0.01052 -0.02110 -0.03173 -1.16546 D68 1.68943 -0.00084 -0.01384 -0.03297 -0.04199 1.64743 D69 1.76029 -0.00134 -0.03061 -0.03494 -0.05873 1.70155 D70 -2.01285 0.00172 0.05246 0.05070 0.10138 -1.91147 D71 1.23221 0.00101 0.02845 0.04848 0.07762 1.30983 D72 -0.64756 0.00110 0.01758 0.02251 0.04068 -0.60689 D73 -0.57870 0.00060 0.00342 0.02207 0.02656 -0.55214 Item Value Threshold Converged? Maximum Force 0.014526 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.904175 0.001800 NO RMS Displacement 0.194391 0.001200 NO Predicted change in Energy=-1.286291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739947 0.737743 -0.219959 2 7 0 1.713055 1.640493 0.015082 3 6 0 1.132539 2.865490 0.335758 4 6 0 -0.228953 2.657078 0.372063 5 7 0 -0.449971 1.316537 0.055111 6 6 0 -1.738695 -0.820189 0.237537 7 6 0 -1.797195 0.666318 -0.140028 8 6 0 -2.817277 -3.112853 0.175062 9 6 0 -2.992990 -1.617047 -0.161758 10 6 0 3.145626 1.352919 -0.219659 11 53 0 1.658536 -2.767709 -0.662925 12 1 0 0.975882 -0.296377 -0.504304 13 1 0 1.727192 3.717377 0.622094 14 1 0 -1.030907 3.299725 0.696732 15 1 0 -1.555116 -0.909577 1.319752 16 1 0 -0.850505 -1.243566 -0.247763 17 1 0 -2.053339 0.804838 -1.199438 18 1 0 -2.510729 1.232792 0.472210 19 1 0 -3.691107 -3.703647 -0.132964 20 1 0 -1.927089 -3.502249 -0.334868 21 1 0 -2.669388 -3.263387 1.254615 22 1 0 -3.887530 -1.208761 0.340145 23 1 0 -3.166649 -1.510440 -1.246238 24 1 0 3.314293 0.283561 -0.050860 25 1 0 3.399566 1.608542 -1.253282 26 1 0 3.750805 1.940386 0.476885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.348014 0.000000 3 C 2.233888 1.393000 0.000000 4 C 2.230046 2.220872 1.377829 0.000000 5 N 1.351507 2.187517 2.232119 1.395120 0.000000 6 C 2.963128 4.244882 4.673100 3.793258 2.501937 7 C 2.539406 3.646222 3.694059 2.585488 1.508601 8 C 5.257088 6.568394 7.167109 6.326953 5.023746 9 C 4.413983 5.726229 6.112336 5.117911 3.888431 10 C 2.483089 1.479886 2.578542 3.665890 3.606263 11 I 3.650783 4.460371 5.745169 5.836277 4.652144 12 H 1.098145 2.136505 3.275310 3.307952 2.224296 13 H 3.249911 2.163818 1.077641 2.239029 3.290219 14 H 3.246536 3.278265 2.235925 1.077745 2.163839 15 H 3.217404 4.345799 4.737390 3.921461 2.788592 16 H 2.540846 3.867651 4.599707 3.998192 2.608886 17 H 2.960799 4.044638 4.093035 3.037893 2.099171 18 H 3.360219 4.267967 3.994712 2.691677 2.104213 19 H 6.274373 7.601757 8.163383 7.259503 5.978510 20 H 5.010371 6.310381 7.096419 6.428120 5.055162 21 H 5.459577 6.692555 7.270632 6.464251 5.228798 22 H 5.051351 6.292096 6.465341 5.322680 4.274949 23 H 4.622669 5.943973 6.335179 5.349501 4.131059 24 H 2.619567 2.099899 3.402334 4.285678 3.904862 25 H 2.983223 2.110471 3.040457 4.111852 4.076284 26 H 3.316204 2.110835 2.780477 4.045134 4.267740 6 7 8 9 10 6 C 0.000000 7 C 1.534822 0.000000 8 C 2.534472 3.927083 0.000000 9 C 1.538725 2.577625 1.543295 0.000000 10 C 5.365447 4.990916 7.460237 6.819579 0.000000 11 I 4.018065 4.899799 4.566645 4.817872 4.403123 12 H 2.862453 2.957944 4.773063 4.196838 2.740254 13 H 5.722741 4.723462 8.216086 7.165935 2.882909 14 H 4.205415 2.867438 6.677156 5.362967 4.698218 15 H 1.101309 2.161714 2.785281 2.182399 5.439269 16 H 1.097108 2.134358 2.746126 2.176495 4.765667 17 H 2.191942 1.098702 4.221511 2.797365 5.318796 18 H 2.205865 1.097661 4.366566 2.959066 5.699778 19 H 3.501930 4.762724 1.098861 2.200476 8.503957 20 H 2.748924 4.175139 1.097311 2.172579 7.022704 21 H 2.805326 4.260086 1.099985 2.195739 7.569554 22 H 2.186094 2.848857 2.190493 1.103995 7.506055 23 H 2.171885 2.799531 2.170227 1.103458 7.006961 24 H 5.180166 5.126574 7.013046 6.588355 1.095658 25 H 5.875629 5.397541 7.936049 7.242971 1.094626 26 H 6.149202 5.725744 8.292528 7.651273 1.093861 11 12 13 14 15 11 I 0.000000 12 H 2.568785 0.000000 13 H 6.611529 4.235973 0.000000 14 H 6.774623 4.289713 2.790540 0.000000 15 H 4.208470 3.179488 5.715678 4.287327 0.000000 16 H 2.964904 2.073323 5.657926 4.643932 1.750751 17 H 5.179667 3.297281 5.108157 3.296253 3.087679 18 H 5.888575 3.930445 4.914835 2.551959 2.494248 19 H 5.456695 5.790350 9.219526 7.537392 3.805216 20 H 3.674763 4.328228 8.148162 6.937881 3.098076 21 H 4.759578 5.018460 8.274120 6.787510 2.605046 22 H 5.847676 5.019792 7.474720 5.349196 2.547410 23 H 5.020298 4.380065 7.400703 5.610188 3.089074 24 H 3.525110 2.451552 3.842245 5.341994 5.197432 25 H 4.746713 3.172370 3.280405 5.127548 6.124566 26 H 5.276638 3.696761 2.696997 4.976033 6.081572 16 17 18 19 20 16 H 0.000000 17 H 2.558994 0.000000 18 H 3.067092 1.785149 0.000000 19 H 3.759547 4.913867 5.111552 0.000000 20 H 2.503651 4.394817 4.838659 1.786920 0.000000 21 H 3.105665 4.790862 4.566504 1.778515 1.770457 22 H 3.093601 3.128763 2.806101 2.546934 3.091772 23 H 2.536276 2.569467 3.302819 2.514874 2.516825 24 H 4.440318 5.513840 5.924991 8.061029 6.471870 25 H 5.216195 5.512079 6.168477 8.930404 7.438880 26 H 5.642227 6.147163 6.301391 9.359972 7.906940 21 22 23 24 25 21 H 0.000000 22 H 2.557658 0.000000 23 H 3.094246 1.768415 0.000000 24 H 7.077397 7.365199 6.830078 0.000000 25 H 8.176641 7.973580 7.269338 1.791275 0.000000 26 H 8.300784 8.263171 7.920134 1.792798 1.796376 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586057 -0.332965 0.147700 2 7 0 -2.493712 -1.303654 -0.078276 3 6 0 -3.760943 -0.732451 -0.169375 4 6 0 -3.584519 0.630877 -0.076492 5 7 0 -2.218176 0.860091 0.087599 6 6 0 -0.148693 2.231809 -0.221140 7 6 0 -1.573024 2.198361 0.349687 8 6 0 2.111632 3.372863 -0.332836 9 6 0 0.670516 3.460046 0.212456 10 6 0 -2.151024 -2.742997 -0.047968 11 53 0 1.963657 -1.177281 0.025699 12 1 0 -0.519204 -0.564259 0.267079 13 1 0 -4.632013 -1.319843 -0.409204 14 1 0 -4.279265 1.441942 -0.221528 15 1 0 -0.199843 2.172422 -1.319656 16 1 0 0.351599 1.309950 0.100619 17 1 0 -1.574932 2.330710 1.440387 18 1 0 -2.228675 2.956027 -0.098560 19 1 0 2.721627 4.226421 -0.005971 20 1 0 2.581543 2.445153 0.017350 21 1 0 2.120769 3.350675 -1.432559 22 1 0 0.182865 4.390557 -0.126883 23 1 0 0.705085 3.508752 1.314296 24 1 0 -1.110441 -2.856065 -0.371804 25 1 0 -2.262911 -3.118359 0.974182 26 1 0 -2.814109 -3.286532 -0.727248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6125740 0.4060206 0.2476495 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 589.7697677555 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.702605610 A.U. after 15 cycles Convg = 0.3942D-08 -V/T = 2.0252 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003763907 -0.009901799 0.006318441 2 7 0.005960984 0.003468657 -0.011433928 3 6 0.001626176 0.002673441 0.011287362 4 6 -0.001985675 0.003063560 0.008417788 5 7 -0.008693212 -0.001637545 -0.009912820 6 6 0.004534365 0.003852293 0.002630219 7 6 0.004781308 0.005574093 0.000333134 8 6 0.000458791 -0.000665505 0.000516983 9 6 -0.002046990 0.001333834 -0.002089419 10 6 -0.001124379 0.000533662 0.001403110 11 53 0.001482533 0.004926544 -0.000157233 12 1 -0.004461159 -0.005612466 -0.000227436 13 1 -0.001684506 0.001930329 -0.002562112 14 1 0.000704649 0.002196301 -0.003122325 15 1 -0.001612359 -0.000257142 -0.000813665 16 1 -0.003421024 -0.007825533 -0.000563936 17 1 -0.002282025 -0.001871912 0.001001259 18 1 0.000211723 -0.000740008 -0.000708003 19 1 0.000724240 0.000935030 -0.000112272 20 1 -0.000896317 -0.001315263 0.000595688 21 1 -0.000404864 0.000389909 -0.001020824 22 1 0.001253046 -0.000694979 -0.000008637 23 1 0.000444538 -0.000055123 0.001226334 24 1 0.000461964 0.000593487 -0.001202963 25 1 0.002159290 -0.000507302 0.000812612 26 1 0.000044995 -0.000386561 -0.000607359 ------------------------------------------------------------------- Cartesian Forces: Max 0.011433928 RMS 0.003669940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009002029 RMS 0.001595173 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.15D-02 DEPred=-1.29D-02 R= 8.90D-01 SS= 1.41D+00 RLast= 1.15D+00 DXNew= 2.4000D+00 3.4378D+00 Trust test= 8.90D-01 RLast= 1.15D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 145 IAlg= 4 N= 72 NDim= 72 NE2= 462311 trying DSYEV. Eigenvalues --- 0.00308 0.00366 0.00425 0.00520 0.00593 Eigenvalues --- 0.00609 0.00656 0.00698 0.00738 0.00765 Eigenvalues --- 0.00768 0.01128 0.01407 0.01549 0.01962 Eigenvalues --- 0.02177 0.03182 0.03480 0.04004 0.04462 Eigenvalues --- 0.04652 0.05176 0.05921 0.06058 0.07213 Eigenvalues --- 0.07436 0.07575 0.07728 0.07959 0.09089 Eigenvalues --- 0.09368 0.11266 0.12175 0.12475 0.13984 Eigenvalues --- 0.15609 0.15699 0.15998 0.16002 0.16220 Eigenvalues --- 0.16475 0.18144 0.20380 0.21078 0.22835 Eigenvalues --- 0.23305 0.24551 0.27048 0.27600 0.28085 Eigenvalues --- 0.28913 0.31425 0.32903 0.34691 0.34979 Eigenvalues --- 0.35288 0.35991 0.36265 0.37150 0.37211 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.40319 0.53125 RFO step: Lambda=-7.26795781D-03 EMin= 3.07947017D-03 Quartic linear search produced a step of 0.10942. Iteration 1 RMS(Cart)= 0.04141055 RMS(Int)= 0.00340111 Iteration 2 RMS(Cart)= 0.00372791 RMS(Int)= 0.00177476 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00177469 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00177469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54738 0.00900 -0.00228 0.02955 0.02561 2.57299 R2 2.55398 0.00620 -0.00201 0.02251 0.01987 2.57385 R3 2.07519 0.00229 0.00174 0.00859 0.01093 2.08612 R4 2.63239 0.00676 -0.00514 0.00697 0.00227 2.63466 R5 2.79658 0.00138 -0.00339 -0.00952 -0.01290 2.78367 R6 2.60372 0.00189 -0.00237 -0.00589 -0.00637 2.59736 R7 2.03645 -0.00009 -0.00005 -0.00123 -0.00129 2.03516 R8 2.63639 0.00650 -0.00491 0.00610 0.00189 2.63829 R9 2.03664 -0.00015 -0.00005 -0.00139 -0.00144 2.03521 R10 2.85084 -0.00303 -0.00195 -0.02070 -0.02227 2.82857 R11 2.90039 0.00192 -0.00104 0.00336 0.00206 2.90246 R12 2.90777 0.00012 -0.00084 -0.00249 -0.00303 2.90473 R13 2.08117 -0.00105 0.00046 -0.00481 -0.00435 2.07682 R14 2.07323 0.00005 0.00012 -0.00236 -0.00268 2.07056 R15 2.07625 -0.00067 0.00009 -0.00477 -0.00468 2.07157 R16 2.07428 -0.00092 0.00027 -0.00462 -0.00435 2.06993 R17 2.91640 0.00035 -0.00067 -0.00136 -0.00201 2.91439 R18 2.07655 -0.00105 0.00011 -0.00580 -0.00570 2.07085 R19 2.07362 -0.00036 0.00015 -0.00341 -0.00369 2.06992 R20 2.07867 -0.00110 0.00031 -0.00531 -0.00500 2.07367 R21 2.08625 -0.00128 0.00030 -0.00628 -0.00597 2.08028 R22 2.08523 -0.00128 0.00035 -0.00608 -0.00573 2.07951 R23 2.07049 -0.00070 0.00027 -0.00386 -0.00359 2.06690 R24 2.06854 -0.00038 -0.00003 -0.00390 -0.00392 2.06462 R25 2.06710 -0.00057 0.00016 -0.00353 -0.00337 2.06373 R26 4.85430 -0.00218 -0.04531 -0.16267 -0.20742 4.64688 R27 5.60286 -0.00067 -0.00980 -0.04136 -0.05157 5.55128 R28 6.94430 0.00045 0.00317 0.03463 0.03737 6.98167 A1 1.88945 -0.00178 -0.00322 -0.01009 -0.01830 1.87115 A2 2.11846 0.00249 -0.00203 0.01369 0.01025 2.12871 A3 2.27202 -0.00056 0.00499 0.00542 0.01116 2.28317 A4 1.90522 -0.00021 0.00221 0.00792 0.00356 1.90878 A5 2.14243 0.00129 0.00181 0.00597 0.00221 2.14464 A6 2.22789 -0.00087 0.00480 0.00200 0.00123 2.22911 A7 1.85964 0.00084 -0.00058 0.00858 0.00270 1.86234 A8 2.12513 0.00172 -0.00067 0.02666 0.01674 2.14188 A9 2.28874 -0.00213 0.00064 -0.00448 -0.01271 2.27603 A10 1.87120 0.00073 -0.00060 0.00354 0.00229 1.87349 A11 2.28237 -0.00186 0.00043 -0.00587 -0.01026 2.27211 A12 2.12177 0.00138 -0.00039 0.02087 0.01567 2.13744 A13 1.89469 0.00073 0.00208 0.01041 0.00702 1.90171 A14 2.18382 -0.00044 0.00515 0.00527 0.00727 2.19109 A15 2.19569 -0.00014 0.00191 -0.00227 -0.00531 2.19038 A16 1.98959 -0.00085 0.00153 -0.00546 -0.00393 1.98566 A17 1.90360 0.00021 0.00048 0.00458 0.00515 1.90875 A18 1.87108 0.00110 -0.00147 0.00391 0.00144 1.87252 A19 1.92713 -0.00004 0.00037 -0.00290 -0.00273 1.92440 A20 1.92335 -0.00031 0.00014 -0.00758 -0.00624 1.91710 A21 1.84253 -0.00001 -0.00128 0.00880 0.00731 1.84985 A22 1.93006 -0.00010 0.00041 -0.00125 -0.00071 1.92934 A23 1.85311 0.00195 -0.00081 0.02458 0.02356 1.87667 A24 1.86078 0.00024 -0.00192 -0.00013 -0.00189 1.85888 A25 1.94786 -0.00122 0.00016 -0.01222 -0.01182 1.93605 A26 1.96860 -0.00053 0.00245 -0.00237 -0.00031 1.96829 A27 1.89780 -0.00013 -0.00055 -0.00650 -0.00714 1.89066 A28 1.94914 -0.00030 0.00055 -0.00451 -0.00391 1.94523 A29 1.91228 0.00005 -0.00008 0.00246 0.00205 1.91433 A30 1.94136 -0.00034 0.00052 -0.00296 -0.00235 1.93901 A31 1.90081 -0.00013 -0.00011 -0.00014 -0.00017 1.90064 A32 1.88435 0.00026 -0.00040 0.00196 0.00151 1.88587 A33 1.87386 0.00050 -0.00054 0.00353 0.00315 1.87701 A34 1.93103 -0.00012 0.00027 -0.00227 -0.00147 1.92956 A35 1.92944 -0.00019 0.00046 -0.00114 -0.00088 1.92856 A36 1.91059 0.00012 0.00007 0.00015 0.00011 1.91069 A37 1.92995 -0.00001 0.00050 -0.00199 -0.00172 1.92823 A38 1.90292 0.00001 0.00012 0.00268 0.00270 1.90562 A39 1.85830 0.00021 -0.00149 0.00284 0.00144 1.85974 A40 1.89045 0.00060 -0.00079 0.00175 0.00096 1.89141 A41 1.90601 0.00316 -0.00064 0.01642 0.01575 1.92177 A42 1.90731 -0.00005 0.00014 0.00056 0.00069 1.90800 A43 1.91525 -0.00178 -0.00009 -0.01081 -0.01092 1.90434 A44 1.91867 -0.00031 0.00097 0.00096 0.00193 1.92060 A45 1.92572 -0.00155 0.00039 -0.00852 -0.00816 1.91757 A46 0.75526 0.00017 0.00332 0.01032 0.01257 0.76783 A47 1.49822 0.00007 0.00273 0.00413 0.00632 1.50454 A48 0.74444 -0.00008 -0.00069 -0.00628 -0.00643 0.73802 A49 2.93657 -0.00026 0.00527 0.00500 0.01079 2.94736 A50 2.80967 0.00116 0.00305 0.02049 0.02292 2.83259 A51 2.43738 -0.00016 -0.00119 -0.00649 -0.00806 2.42932 D1 -0.09264 0.00327 -0.00142 0.21152 0.20957 0.11693 D2 -3.11088 0.00164 -0.03374 0.08386 0.05001 -3.06087 D3 3.12728 0.00143 0.01175 0.10322 0.11454 -3.04137 D4 0.10904 -0.00020 -0.02057 -0.02444 -0.04502 0.06401 D5 0.08310 -0.00259 0.00031 -0.16931 -0.16870 -0.08559 D6 3.08775 -0.00138 0.03242 -0.06787 -0.03399 3.05375 D7 3.13715 -0.00036 -0.01417 -0.04787 -0.06243 3.07473 D8 -0.14139 0.00085 0.01794 0.05357 0.07228 -0.06911 D9 1.29947 0.00079 -0.02164 0.04538 0.02420 1.32367 D10 -1.74471 -0.00149 -0.00553 -0.08869 -0.09430 -1.83901 D11 0.06563 -0.00254 0.00206 -0.16944 -0.16885 -0.10322 D12 3.07371 0.00014 -0.00300 0.04078 0.03921 3.11291 D13 3.07616 -0.00062 0.03546 -0.03340 0.00066 3.07682 D14 -0.19895 0.00207 0.03039 0.17682 0.20872 0.00977 D15 -0.53799 0.00135 0.02262 0.10564 0.12813 -0.40986 D16 1.54717 0.00138 0.02167 0.10311 0.12465 1.67182 D17 -2.62802 0.00140 0.02183 0.10311 0.12482 -2.50319 D18 2.75092 -0.00068 -0.01516 -0.04734 -0.06238 2.68854 D19 -1.44711 -0.00065 -0.01611 -0.04987 -0.06586 -1.51297 D20 0.66089 -0.00063 -0.01595 -0.04987 -0.06569 0.59521 D21 -0.01409 0.00095 -0.00172 0.06399 0.06265 0.04856 D22 2.99155 0.00322 -0.00764 0.22551 0.21689 -3.07474 D23 -3.00483 -0.00254 0.00410 -0.17702 -0.17058 3.10778 D24 0.00081 -0.00027 -0.00181 -0.01550 -0.01634 -0.01553 D25 -0.04186 0.00088 0.00081 0.06205 0.06403 0.02217 D26 -3.04533 -0.00032 -0.03258 -0.04101 -0.07184 -3.11718 D27 -3.06268 -0.00084 0.00602 -0.07906 -0.07330 -3.13598 D28 0.21703 -0.00203 -0.02737 -0.18212 -0.20917 0.00786 D29 0.66919 -0.00010 -0.01689 -0.03507 -0.05142 0.61777 D30 -1.44664 0.00023 -0.01681 -0.03470 -0.05130 -1.49794 D31 2.81508 -0.00066 -0.01486 -0.03881 -0.05344 2.76164 D32 -2.63266 0.00137 0.02095 0.08475 0.10624 -2.52643 D33 1.53469 0.00170 0.02102 0.08512 0.10636 1.64105 D34 -0.48678 0.00082 0.02297 0.08101 0.10422 -0.38256 D35 -2.96367 -0.00041 0.00747 0.01824 0.02556 -2.93810 D36 -0.90495 0.00119 0.00683 0.04036 0.04697 -0.85798 D37 1.23765 -0.00029 0.00801 0.02085 0.02867 1.26632 D38 1.15690 0.00010 0.00556 0.02242 0.02801 1.18490 D39 -3.06757 0.00170 0.00492 0.04455 0.04942 -3.01816 D40 -0.92498 0.00021 0.00610 0.02503 0.03111 -0.89386 D41 -0.83014 -0.00055 0.00758 0.00789 0.01614 -0.81400 D42 1.22857 0.00105 0.00694 0.03002 0.03755 1.26613 D43 -2.91201 -0.00044 0.00812 0.01050 0.01925 -2.89276 D44 3.08158 0.00026 -0.00271 -0.00504 -0.00777 3.07381 D45 -1.05764 0.00003 -0.00158 -0.00993 -0.01156 -1.06920 D46 0.98407 0.00024 -0.00307 -0.00704 -0.01026 0.97381 D47 -1.05172 -0.00013 -0.00070 -0.00527 -0.00599 -1.05771 D48 1.09225 -0.00036 0.00043 -0.01016 -0.00978 1.08247 D49 3.13396 -0.00014 -0.00106 -0.00727 -0.00848 3.12548 D50 0.97703 -0.00036 -0.00196 -0.00077 -0.00239 0.97464 D51 3.12100 -0.00058 -0.00083 -0.00565 -0.00619 3.11481 D52 -1.12048 -0.00037 -0.00232 -0.00277 -0.00488 -1.12536 D53 2.33786 -0.00034 -0.00891 -0.06328 -0.07244 2.26542 D54 -1.77101 -0.00086 -0.00790 -0.07222 -0.08026 -1.85128 D55 0.31001 -0.00108 -0.00813 -0.07457 -0.08259 0.22742 D56 -3.10953 -0.00019 0.00093 0.00012 0.00102 -3.10851 D57 1.02998 0.00014 -0.00018 0.00450 0.00433 1.03431 D58 -1.00745 -0.00011 0.00126 0.00061 0.00197 -1.00548 D59 -1.00197 -0.00052 0.00110 -0.00134 -0.00036 -1.00232 D60 3.13755 -0.00019 -0.00001 0.00305 0.00295 3.14049 D61 1.10012 -0.00044 0.00143 -0.00084 0.00059 1.10071 D62 1.06707 -0.00008 0.00071 0.00278 0.00339 1.07046 D63 -1.07660 0.00025 -0.00040 0.00716 0.00670 -1.06991 D64 -3.11403 0.00000 0.00104 0.00327 0.00433 -3.10970 D65 0.94497 -0.00028 -0.00321 -0.02983 -0.03297 0.91200 D66 3.08160 -0.00071 -0.00265 -0.03394 -0.03662 3.04498 D67 -1.16546 -0.00020 -0.00347 -0.02979 -0.03322 -1.19868 D68 1.64743 0.00007 -0.00459 0.04862 0.04422 1.69166 D69 1.70155 0.00052 -0.00643 0.04642 0.04040 1.74195 D70 -1.91147 0.00044 0.01109 0.06997 0.08130 -1.83017 D71 1.30983 0.00112 0.00849 0.06730 0.07622 1.38605 D72 -0.60689 0.00040 0.00445 0.03445 0.03920 -0.56769 D73 -0.55214 0.00087 0.00291 0.03320 0.03637 -0.51577 Item Value Threshold Converged? Maximum Force 0.009002 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.227445 0.001800 NO RMS Displacement 0.042598 0.001200 NO Predicted change in Energy=-5.499586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751402 0.693888 -0.188211 2 7 0 1.716921 1.639612 -0.023152 3 6 0 1.134975 2.818156 0.441791 4 6 0 -0.224843 2.618355 0.430885 5 7 0 -0.448874 1.302525 0.021546 6 6 0 -1.744042 -0.815392 0.245017 7 6 0 -1.791047 0.665353 -0.160219 8 6 0 -2.824271 -3.103431 0.182597 9 6 0 -2.990505 -1.611943 -0.172798 10 6 0 3.145219 1.375500 -0.268318 11 53 0 1.669021 -2.707885 -0.610628 12 1 0 0.994303 -0.348017 -0.460405 13 1 0 1.709173 3.700068 0.670641 14 1 0 -1.028762 3.296837 0.661695 15 1 0 -1.590024 -0.891395 1.330519 16 1 0 -0.851670 -1.251425 -0.217681 17 1 0 -2.067847 0.773950 -1.215349 18 1 0 -2.496230 1.247752 0.442558 19 1 0 -3.691317 -3.691208 -0.139322 20 1 0 -1.926348 -3.500554 -0.303031 21 1 0 -2.703258 -3.240554 1.264590 22 1 0 -3.890712 -1.199425 0.308134 23 1 0 -3.141922 -1.513574 -1.258310 24 1 0 3.318497 0.299929 -0.171218 25 1 0 3.417865 1.692024 -1.277845 26 1 0 3.744292 1.918856 0.465517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361567 0.000000 3 C 2.248676 1.394202 0.000000 4 C 2.244974 2.221381 1.374461 0.000000 5 N 1.362021 2.192327 2.232111 1.396121 0.000000 6 C 2.948364 4.251732 4.640056 3.759405 2.492583 7 C 2.542764 3.643324 3.682198 2.572278 1.496815 8 C 5.229012 6.569720 7.127973 6.289476 5.008083 9 C 4.395335 5.723187 6.084660 5.090063 3.871922 10 C 2.490255 1.473057 2.574217 3.659357 3.606502 11 I 3.548594 4.387272 5.650657 5.748069 4.579140 12 H 1.103927 2.159638 3.295208 3.328674 2.244844 13 H 3.269873 2.174140 1.076961 2.228902 3.290396 14 H 3.265987 3.279357 2.226937 1.076985 2.173325 15 H 3.209663 4.378848 4.687880 3.871873 2.798020 16 H 2.520903 3.872157 4.576368 3.973505 2.596562 17 H 3.001598 4.061425 4.145233 3.083599 2.104845 18 H 3.354363 4.256886 3.956237 2.652901 2.090912 19 H 6.242532 7.594747 8.124199 7.221645 5.956231 20 H 4.977637 6.306588 7.060634 6.393340 5.035658 21 H 5.433704 6.709120 7.219210 6.415950 5.221779 22 H 5.037879 6.294080 6.435554 5.294253 4.264755 23 H 4.601736 5.922546 6.320290 5.332501 4.101335 24 H 2.597204 2.093256 3.388955 4.277018 3.903261 25 H 3.048541 2.114287 3.071955 4.128821 4.097780 26 H 3.299288 2.104046 2.760043 4.030450 4.261411 6 7 8 9 10 6 C 0.000000 7 C 1.535914 0.000000 8 C 2.530991 3.922857 0.000000 9 C 1.537119 2.573895 1.542231 0.000000 10 C 5.382229 4.988258 7.476561 6.825032 0.000000 11 I 3.995330 4.853213 4.579883 4.806659 4.355499 12 H 2.866111 2.979128 4.752606 4.190337 2.762942 13 H 5.700458 4.706524 8.190110 7.142537 2.889202 14 H 4.194720 2.860302 6.664595 5.351723 4.688132 15 H 1.099005 2.164757 2.781042 2.177269 5.487952 16 H 1.095693 2.135362 2.735197 2.169471 4.783139 17 H 2.182551 1.096226 4.190527 2.762371 5.332428 18 H 2.204852 1.095359 4.371269 2.966619 5.687496 19 H 3.494269 4.753008 1.095848 2.194448 8.510370 20 H 2.746578 4.170550 1.095357 2.171692 7.035475 21 H 2.800185 4.256562 1.097341 2.191111 7.606737 22 H 2.181664 2.846989 2.185931 1.100835 7.514444 23 H 2.168299 2.788976 2.169046 1.100427 6.989634 24 H 5.200624 5.122607 7.031475 6.592327 1.093758 25 H 5.937299 5.425487 8.005844 7.294144 1.092551 26 H 6.135678 5.709886 8.273417 7.630956 1.092080 11 12 13 14 15 11 I 0.000000 12 H 2.459023 0.000000 13 H 6.534916 4.263484 0.000000 14 H 6.704739 4.317043 2.767483 0.000000 15 H 4.205837 3.190833 5.692247 4.278274 0.000000 16 H 2.937612 2.069463 5.644849 4.635877 1.752630 17 H 5.143252 3.347463 5.136634 3.311790 3.079469 18 H 5.839999 3.942796 4.873529 2.529868 2.487093 19 H 5.470126 5.764986 9.189793 7.520878 3.796685 20 H 3.694539 4.300403 8.124901 6.923936 3.096662 21 H 4.787171 5.001434 8.245881 6.775316 2.600420 22 H 5.833542 5.017860 7.449508 5.341549 2.536399 23 H 4.999105 4.370759 7.378078 5.593918 3.081806 24 H 3.458439 2.430091 3.854815 5.345453 5.269539 25 H 4.781510 3.271640 3.278485 5.109768 6.209393 26 H 5.183780 3.682185 2.712287 4.971857 6.091031 16 17 18 19 20 16 H 0.000000 17 H 2.564483 0.000000 18 H 3.063720 1.776699 0.000000 19 H 3.744633 4.871460 5.114699 0.000000 20 H 2.494153 4.373069 4.840153 1.782769 0.000000 21 H 3.095504 4.761311 4.567657 1.774914 1.768793 22 H 3.084633 3.088373 2.819810 2.539480 3.086656 23 H 2.529207 2.527498 3.306780 2.509195 2.517592 24 H 4.449624 5.507051 5.923355 8.066454 6.478383 25 H 5.293087 5.562356 6.175247 8.989766 7.514901 26 H 5.624972 6.157685 6.276545 9.334181 7.881423 21 22 23 24 25 21 H 0.000000 22 H 2.547756 0.000000 23 H 3.088675 1.764404 0.000000 24 H 7.131487 7.379061 6.797616 0.000000 25 H 8.262109 8.018174 7.301167 1.781130 0.000000 26 H 8.296321 8.248742 7.884992 1.790994 1.788105 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533082 -0.294661 0.124249 2 7 0 -2.499282 -1.242119 -0.026235 3 6 0 -3.722202 -0.620038 -0.273784 4 6 0 -3.512329 0.731598 -0.138962 5 7 0 -2.154048 0.917570 0.124937 6 6 0 -0.070845 2.242584 -0.217952 7 6 0 -1.489047 2.235651 0.371697 8 6 0 2.215197 3.323667 -0.323719 9 6 0 0.781017 3.440640 0.231189 10 6 0 -2.217443 -2.687018 0.026026 11 53 0 1.887780 -1.231888 0.015475 12 1 0 -0.467221 -0.559461 0.235945 13 1 0 -4.630093 -1.171151 -0.452257 14 1 0 -4.208215 1.551744 -0.193748 15 1 0 -0.132064 2.209017 -1.314737 16 1 0 0.412763 1.307582 0.086080 17 1 0 -1.463028 2.394384 1.456058 18 1 0 -2.136769 2.999048 -0.072704 19 1 0 2.845089 4.153819 0.015349 20 1 0 2.663020 2.380390 0.007175 21 1 0 2.215305 3.322901 -1.421059 22 1 0 0.318524 4.385576 -0.092901 23 1 0 0.820027 3.471481 1.330492 24 1 0 -1.163738 -2.841907 -0.223015 25 1 0 -2.407564 -3.070697 1.031169 26 1 0 -2.852641 -3.205368 -0.695415 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6090258 0.4191196 0.2520649 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 590.7431905338 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.703592812 A.U. after 14 cycles Convg = 0.2201D-08 -V/T = 2.0251 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15696. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181518 0.013507644 -0.011777656 2 7 -0.001366815 -0.009513880 0.011161161 3 6 0.001711219 0.007021429 -0.009651240 4 6 -0.002572864 0.002622651 0.001206204 5 7 0.000688236 -0.006635898 0.004873069 6 6 0.002373292 0.003949456 0.001267092 7 6 0.002247600 0.001859637 0.001770215 8 6 0.000058883 0.000593013 -0.000157639 9 6 -0.000767315 0.000501703 -0.000918248 10 6 0.001567013 -0.000657247 0.002716531 11 53 0.002622384 0.001462420 -0.000585865 12 1 -0.004349236 -0.003333845 -0.000584557 13 1 0.000118809 0.000186454 0.000542286 14 1 -0.000181776 -0.000254451 0.001375553 15 1 -0.000722772 -0.000022607 0.000392824 16 1 -0.002513723 -0.007426882 -0.000463868 17 1 -0.000446115 -0.000706291 -0.000956831 18 1 -0.001311514 -0.000600260 0.000267037 19 1 -0.000707411 -0.000491593 -0.000475699 20 1 0.000115634 -0.001607078 0.000114382 21 1 -0.000085109 -0.000096115 0.000565532 22 1 -0.000501409 -0.000015696 0.000685744 23 1 0.000183060 -0.000049847 -0.000604128 24 1 0.001027465 -0.000753681 -0.000153950 25 1 0.000319011 0.000739783 -0.001024923 26 1 0.001311934 -0.000278818 0.000416974 ------------------------------------------------------------------- Cartesian Forces: Max 0.013507644 RMS 0.003459414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005371076 RMS 0.001373853 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.87D-04 DEPred=-5.50D-03 R= 1.80D-01 Trust test= 1.80D-01 RLast= 7.27D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00368 0.00434 0.00576 0.00585 Eigenvalues --- 0.00636 0.00648 0.00704 0.00747 0.00756 Eigenvalues --- 0.00829 0.01298 0.01415 0.01931 0.02072 Eigenvalues --- 0.03193 0.03481 0.03725 0.04111 0.04498 Eigenvalues --- 0.04663 0.05156 0.05964 0.06065 0.07168 Eigenvalues --- 0.07450 0.07488 0.07691 0.07942 0.09046 Eigenvalues --- 0.09142 0.11246 0.12189 0.12437 0.14002 Eigenvalues --- 0.15306 0.15950 0.15987 0.16037 0.16082 Eigenvalues --- 0.16498 0.18190 0.20328 0.21081 0.22816 Eigenvalues --- 0.23281 0.24749 0.27052 0.27580 0.27963 Eigenvalues --- 0.28185 0.31355 0.32896 0.34112 0.34990 Eigenvalues --- 0.35273 0.35919 0.36232 0.37072 0.37211 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.39783 0.51962 RFO step: Lambda=-2.43113799D-03 EMin= 3.08636078D-03 Quartic linear search produced a step of -0.42289. Iteration 1 RMS(Cart)= 0.05377594 RMS(Int)= 0.00144781 Iteration 2 RMS(Cart)= 0.00262632 RMS(Int)= 0.00067375 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00067375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57299 -0.00172 -0.01083 0.01751 0.00701 2.58000 R2 2.57385 -0.00108 -0.00840 0.01038 0.00275 2.57660 R3 2.08612 0.00416 -0.00462 0.01015 0.00543 2.09155 R4 2.63466 0.00341 -0.00096 0.02085 0.01915 2.65381 R5 2.78367 0.00393 0.00546 0.00839 0.01384 2.79752 R6 2.59736 0.00370 0.00269 0.00470 0.00660 2.60395 R7 2.03516 0.00033 0.00054 0.00012 0.00066 2.03582 R8 2.63829 0.00376 -0.00080 0.01986 0.01931 2.65760 R9 2.03521 0.00027 0.00061 -0.00011 0.00049 2.03570 R10 2.82857 0.00146 0.00942 -0.00665 0.00265 2.83122 R11 2.90246 0.00168 -0.00087 0.00964 0.00879 2.91125 R12 2.90473 0.00143 0.00128 0.00343 0.00466 2.90940 R13 2.07682 0.00029 0.00184 -0.00234 -0.00050 2.07632 R14 2.07056 0.00045 0.00113 0.00157 0.00283 2.07339 R15 2.07157 0.00096 0.00198 -0.00050 0.00148 2.07305 R16 2.06993 0.00067 0.00184 -0.00144 0.00040 2.07033 R17 2.91439 0.00108 0.00085 0.00345 0.00428 2.91867 R18 2.07085 0.00096 0.00241 -0.00143 0.00098 2.07183 R19 2.06992 0.00098 0.00156 0.00014 0.00177 2.07169 R20 2.07367 0.00056 0.00211 -0.00207 0.00004 2.07371 R21 2.08028 0.00070 0.00253 -0.00233 0.00019 2.08047 R22 2.07951 0.00056 0.00242 -0.00253 -0.00011 2.07939 R23 2.06690 0.00088 0.00152 -0.00065 0.00087 2.06778 R24 2.06462 0.00125 0.00166 0.00061 0.00227 2.06689 R25 2.06373 0.00086 0.00142 -0.00028 0.00114 2.06488 R26 4.64688 0.00190 0.08772 -0.03763 0.04999 4.69687 R27 5.55128 -0.00097 0.02181 -0.02308 -0.00114 5.55014 R28 6.98167 0.00072 -0.01580 0.05944 0.04370 7.02537 A1 1.87115 0.00307 0.00774 0.00076 0.00759 1.87874 A2 2.12871 -0.00144 -0.00433 0.00940 0.00471 2.13343 A3 2.28317 -0.00157 -0.00472 -0.00930 -0.01488 2.26829 A4 1.90878 -0.00034 -0.00150 0.00059 -0.00135 1.90743 A5 2.14464 0.00106 -0.00093 0.00478 0.00633 2.15097 A6 2.22911 -0.00066 -0.00052 -0.00630 -0.00434 2.22477 A7 1.86234 -0.00056 -0.00114 0.00325 0.00126 1.86359 A8 2.14188 0.00043 -0.00708 0.00833 0.00500 2.14688 A9 2.27603 0.00040 0.00538 -0.01246 -0.00332 2.27270 A10 1.87349 -0.00071 -0.00097 0.00142 -0.00047 1.87301 A11 2.27211 0.00041 0.00434 -0.01013 -0.00347 2.26864 A12 2.13744 0.00031 -0.00663 0.00713 0.00284 2.14028 A13 1.90171 -0.00077 -0.00297 0.00125 -0.00078 1.90093 A14 2.19109 0.00006 -0.00307 -0.00162 -0.00367 2.18743 A15 2.19038 0.00071 0.00224 0.00048 0.00443 2.19481 A16 1.98566 0.00045 0.00166 -0.00845 -0.00677 1.97889 A17 1.90875 -0.00022 -0.00218 0.00188 -0.00035 1.90840 A18 1.87252 -0.00015 -0.00061 0.01288 0.01235 1.88487 A19 1.92440 -0.00016 0.00116 -0.00342 -0.00225 1.92215 A20 1.91710 -0.00017 0.00264 -0.01280 -0.01025 1.90685 A21 1.84985 0.00024 -0.00309 0.01175 0.00861 1.85846 A22 1.92934 0.00161 0.00030 0.00903 0.00916 1.93850 A23 1.87667 -0.00034 -0.00996 0.02182 0.01194 1.88861 A24 1.85888 0.00054 0.00080 0.00560 0.00650 1.86539 A25 1.93605 -0.00078 0.00500 -0.01401 -0.00915 1.92690 A26 1.96829 -0.00134 0.00013 -0.01334 -0.01314 1.95515 A27 1.89066 0.00039 0.00302 -0.00687 -0.00403 1.88664 A28 1.94523 0.00021 0.00165 -0.00353 -0.00186 1.94337 A29 1.91433 -0.00032 -0.00087 0.00509 0.00413 1.91846 A30 1.93901 -0.00009 0.00099 -0.00340 -0.00239 1.93662 A31 1.90064 -0.00016 0.00007 -0.00123 -0.00114 1.89951 A32 1.88587 -0.00001 -0.00064 0.00100 0.00035 1.88622 A33 1.87701 0.00038 -0.00133 0.00223 0.00094 1.87795 A34 1.92956 -0.00006 0.00062 0.00050 0.00100 1.93056 A35 1.92856 -0.00006 0.00037 -0.00129 -0.00089 1.92767 A36 1.91069 0.00011 -0.00005 -0.00105 -0.00105 1.90964 A37 1.92823 0.00000 0.00073 -0.00418 -0.00337 1.92486 A38 1.90562 -0.00017 -0.00114 0.00102 -0.00013 1.90549 A39 1.85974 0.00019 -0.00061 0.00519 0.00456 1.86430 A40 1.89141 0.00121 -0.00041 0.00703 0.00661 1.89802 A41 1.92177 -0.00061 -0.00666 0.01382 0.00715 1.92891 A42 1.90800 0.00133 -0.00029 0.00432 0.00402 1.91202 A43 1.90434 -0.00034 0.00462 -0.01010 -0.00551 1.89883 A44 1.92060 -0.00108 -0.00082 -0.00500 -0.00583 1.91477 A45 1.91757 -0.00050 0.00345 -0.00983 -0.00639 1.91118 A46 0.76783 0.00080 -0.00532 0.01237 0.00731 0.77514 A47 1.50454 0.00090 -0.00267 0.00371 0.00118 1.50572 A48 0.73802 0.00014 0.00272 -0.00844 -0.00582 0.73220 A49 2.94736 -0.00031 -0.00456 -0.00641 -0.01109 2.93627 A50 2.83259 0.00109 -0.00969 0.01802 0.00822 2.84081 A51 2.42932 -0.00003 0.00341 -0.00516 -0.00168 2.42763 D1 0.11693 -0.00537 -0.08863 -0.05263 -0.14129 -0.02435 D2 -3.06087 -0.00379 -0.02115 -0.07833 -0.09948 3.12283 D3 -3.04137 -0.00230 -0.04844 -0.00478 -0.05252 -3.09389 D4 0.06401 -0.00072 0.01904 -0.03048 -0.01071 0.05330 D5 -0.08559 0.00386 0.07134 0.01146 0.08301 -0.00259 D6 3.05375 0.00317 0.01438 0.06590 0.07996 3.13371 D7 3.07473 0.00041 0.02640 -0.04244 -0.01526 3.05947 D8 -0.06911 -0.00028 -0.03057 0.01200 -0.01831 -0.08742 D9 1.32367 -0.00317 -0.01023 -0.10618 -0.11653 1.20714 D10 -1.83901 0.00076 0.03988 -0.04561 -0.00580 -1.84481 D11 -0.10322 0.00498 0.07141 0.07334 0.14528 0.04207 D12 3.11291 0.00160 -0.01658 0.08505 0.06740 -3.10287 D13 3.07682 0.00325 -0.00028 0.10031 0.10094 -3.10542 D14 0.00977 -0.00013 -0.08827 0.11203 0.02306 0.03283 D15 -0.40986 -0.00060 -0.05419 0.05245 -0.00160 -0.41145 D16 1.67182 -0.00063 -0.05271 0.05254 -0.00003 1.67179 D17 -2.50319 -0.00079 -0.05279 0.05179 -0.00086 -2.50405 D18 2.68854 0.00130 0.02638 0.02202 0.04825 2.73680 D19 -1.51297 0.00127 0.02785 0.02210 0.04982 -1.46315 D20 0.59521 0.00111 0.02778 0.02135 0.04899 0.64420 D21 0.04856 -0.00241 -0.02649 -0.06429 -0.09105 -0.04249 D22 -3.07474 -0.00303 -0.09172 0.03536 -0.05581 -3.13055 D23 3.10778 0.00132 0.07214 -0.07593 -0.00500 3.10277 D24 -0.01553 0.00070 0.00691 0.02372 0.03024 0.01471 D25 0.02217 -0.00101 -0.02708 0.03389 0.00658 0.02876 D26 -3.11718 -0.00032 0.03038 -0.02052 0.00966 -3.10752 D27 -3.13598 -0.00044 0.03100 -0.05656 -0.02555 3.12165 D28 0.00786 0.00024 0.08846 -0.11097 -0.02248 -0.01462 D29 0.61777 0.00067 0.02175 0.00133 0.02300 0.64078 D30 -1.49794 0.00088 0.02169 -0.00066 0.02105 -1.47689 D31 2.76164 0.00033 0.02260 -0.00604 0.01656 2.77820 D32 -2.52643 -0.00013 -0.04493 0.06457 0.01944 -2.50699 D33 1.64105 0.00008 -0.04498 0.06258 0.01748 1.65853 D34 -0.38256 -0.00047 -0.04407 0.05720 0.01300 -0.36956 D35 -2.93810 0.00034 -0.01081 0.00542 -0.00532 -2.94343 D36 -0.85798 0.00045 -0.01986 0.02951 0.00961 -0.84836 D37 1.26632 -0.00056 -0.01212 0.00092 -0.01110 1.25522 D38 1.18490 0.00040 -0.01184 0.01451 0.00269 1.18759 D39 -3.01816 0.00051 -0.02090 0.03860 0.01762 -3.00053 D40 -0.89386 -0.00051 -0.01316 0.01001 -0.00309 -0.89696 D41 -0.81400 0.00031 -0.00683 -0.00702 -0.01390 -0.82790 D42 1.26613 0.00041 -0.01588 0.01707 0.00104 1.26717 D43 -2.89276 -0.00060 -0.00814 -0.01152 -0.01968 -2.91244 D44 3.07381 -0.00018 0.00329 0.00075 0.00399 3.07780 D45 -1.06920 -0.00026 0.00489 -0.00509 -0.00021 -1.06941 D46 0.97381 0.00000 0.00434 -0.00016 0.00419 0.97800 D47 -1.05771 -0.00026 0.00253 -0.00558 -0.00308 -1.06079 D48 1.08247 -0.00034 0.00414 -0.01142 -0.00728 1.07519 D49 3.12548 -0.00008 0.00358 -0.00648 -0.00288 3.12260 D50 0.97464 -0.00017 0.00101 -0.00087 0.00003 0.97467 D51 3.11481 -0.00025 0.00262 -0.00670 -0.00417 3.11065 D52 -1.12536 0.00001 0.00207 -0.00177 0.00024 -1.12513 D53 2.26542 -0.00109 0.03063 -0.09540 -0.06467 2.20075 D54 -1.85128 -0.00074 0.03394 -0.10541 -0.07145 -1.92273 D55 0.22742 -0.00089 0.03493 -0.10952 -0.07466 0.15276 D56 -3.10851 -0.00003 -0.00043 0.00497 0.00455 -3.10396 D57 1.03431 0.00008 -0.00183 0.00912 0.00730 1.04161 D58 -1.00548 -0.00004 -0.00083 0.00463 0.00379 -1.00169 D59 -1.00232 -0.00032 0.00015 0.00454 0.00467 -0.99765 D60 3.14049 -0.00021 -0.00125 0.00869 0.00742 -3.13527 D61 1.10071 -0.00033 -0.00025 0.00420 0.00392 1.10463 D62 1.07046 -0.00010 -0.00143 0.00843 0.00699 1.07744 D63 -1.06991 0.00001 -0.00283 0.01257 0.00973 -1.06018 D64 -3.10970 -0.00011 -0.00183 0.00809 0.00623 -3.10347 D65 0.91200 -0.00040 0.01394 -0.04317 -0.02922 0.88278 D66 3.04498 -0.00046 0.01549 -0.04511 -0.02964 3.01534 D67 -1.19868 -0.00034 0.01405 -0.04336 -0.02931 -1.22799 D68 1.69166 -0.00084 -0.01870 0.03142 0.01262 1.70428 D69 1.74195 -0.00008 -0.01708 0.03518 0.01794 1.75989 D70 -1.83017 -0.00013 -0.03438 0.09213 0.05772 -1.77245 D71 1.38605 0.00099 -0.03223 0.09843 0.06616 1.45221 D72 -0.56769 0.00008 -0.01658 0.03735 0.02077 -0.54692 D73 -0.51577 0.00089 -0.01538 0.04238 0.02707 -0.48870 Item Value Threshold Converged? Maximum Force 0.005371 0.000450 NO RMS Force 0.001374 0.000300 NO Maximum Displacement 0.243812 0.001800 NO RMS Displacement 0.053624 0.001200 NO Predicted change in Energy=-2.558395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743681 0.726601 -0.280070 2 7 0 1.721528 1.646851 -0.033203 3 6 0 1.130246 2.855271 0.369626 4 6 0 -0.229436 2.636581 0.416421 5 7 0 -0.456054 1.316412 -0.012059 6 6 0 -1.732266 -0.824765 0.241059 7 6 0 -1.795518 0.661550 -0.159208 8 6 0 -2.826439 -3.111940 0.199810 9 6 0 -2.994406 -1.616335 -0.147203 10 6 0 3.165096 1.359196 -0.191002 11 53 0 1.660284 -2.699402 -0.739648 12 1 0 0.974142 -0.316596 -0.569264 13 1 0 1.699800 3.743519 0.586928 14 1 0 -1.030616 3.310562 0.670035 15 1 0 -1.554470 -0.903185 1.322480 16 1 0 -0.859331 -1.271498 -0.251125 17 1 0 -2.113765 0.763010 -1.204127 18 1 0 -2.495953 1.225950 0.466187 19 1 0 -3.703769 -3.693694 -0.106578 20 1 0 -1.940586 -3.515220 -0.304659 21 1 0 -2.685710 -3.251081 1.279178 22 1 0 -3.879058 -1.203430 0.361680 23 1 0 -3.172270 -1.513878 -1.228257 24 1 0 3.319929 0.279363 -0.105532 25 1 0 3.516634 1.688972 -1.172818 26 1 0 3.728307 1.875188 0.590348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.365279 0.000000 3 C 2.258932 1.404338 0.000000 4 C 2.253903 2.233381 1.377952 0.000000 5 N 1.363477 2.202613 2.242793 1.406342 0.000000 6 C 2.967933 4.255913 4.664030 3.777587 2.505479 7 C 2.542906 3.654629 3.694885 2.585480 1.498219 8 C 5.264070 6.586682 7.161829 6.311643 5.027316 9 C 4.413649 5.735975 6.105336 5.103923 3.881043 10 C 2.504269 1.480383 2.587114 3.677435 3.625822 11 I 3.576153 4.403718 5.689097 5.777565 4.597286 12 H 1.106800 2.168195 3.311589 3.337878 2.241128 13 H 3.281409 2.186562 1.077310 2.230771 3.301113 14 H 3.275314 3.291926 2.228646 1.077246 2.184493 15 H 3.241276 4.367233 4.716103 3.886721 2.813205 16 H 2.561813 3.901933 4.623200 4.014408 2.630031 17 H 3.003366 4.106302 4.168677 3.112417 2.115487 18 H 3.361767 4.267750 3.976598 2.670103 2.097162 19 H 6.272872 7.613189 8.153737 7.239952 5.971411 20 H 5.019854 6.334962 7.104071 6.425935 5.063014 21 H 5.478497 6.718320 7.257846 6.437561 5.244106 22 H 5.050404 6.296555 6.447189 5.297964 4.266877 23 H 4.610149 5.947068 6.336745 5.347106 4.107007 24 H 2.620599 2.104790 3.414057 4.292657 3.916919 25 H 3.067968 2.126712 3.071520 4.178120 4.155529 26 H 3.314343 2.113792 2.785534 4.034067 4.264271 6 7 8 9 10 6 C 0.000000 7 C 1.540567 0.000000 8 C 2.535761 3.928220 0.000000 9 C 1.539587 2.574148 1.544495 0.000000 10 C 5.379639 5.009533 7.486139 6.840700 0.000000 11 I 3.998181 4.855459 4.602549 4.815617 4.363220 12 H 2.870454 2.965794 4.780151 4.197241 2.784176 13 H 5.724328 4.719375 8.223990 7.162581 2.904698 14 H 4.216309 2.879233 6.685403 5.366439 4.706720 15 H 1.098741 2.168387 2.785119 2.177606 5.448238 16 H 1.097193 2.149784 2.731315 2.165239 4.808345 17 H 2.180627 1.097010 4.182604 2.748436 5.408164 18 H 2.199849 1.095571 4.358609 2.950134 5.700625 19 H 3.498347 4.755244 1.096367 2.195511 8.527610 20 H 2.753135 4.181819 1.096293 2.177405 7.059804 21 H 2.806021 4.262637 1.097361 2.191404 7.592628 22 H 2.183267 2.844401 2.185547 1.100937 7.516157 23 H 2.169649 2.787615 2.170893 1.100368 7.035102 24 H 5.183039 5.129985 7.026522 6.592893 1.094220 25 H 5.989063 5.504722 8.072635 7.373642 1.093753 26 H 6.101607 5.705033 8.245524 7.611149 1.092686 11 12 13 14 15 11 I 0.000000 12 H 2.485475 0.000000 13 H 6.578192 4.283444 0.000000 14 H 6.734079 4.325643 2.765778 0.000000 15 H 4.220594 3.211957 5.720417 4.296018 0.000000 16 H 2.937010 2.091573 5.692266 4.676874 1.759292 17 H 5.142712 3.332232 5.160872 3.343011 3.077785 18 H 5.842665 3.936136 4.894596 2.556241 2.480493 19 H 5.492036 5.788068 9.219092 7.537140 3.801136 20 H 3.717666 4.335534 8.169249 6.954809 3.101514 21 H 4.823658 5.042069 8.284705 6.794523 2.606567 22 H 5.842531 5.020626 7.459672 5.346479 2.533179 23 H 4.999779 4.365832 7.394064 5.609404 3.081636 24 H 3.468366 2.464331 3.886477 5.358816 5.215113 25 H 4.784506 3.294062 3.258644 5.167509 6.217869 26 H 5.193504 3.705947 2.757809 4.971317 6.013577 16 17 18 19 20 16 H 0.000000 17 H 2.573138 0.000000 18 H 3.070882 1.774918 0.000000 19 H 3.738817 4.857462 5.098018 0.000000 20 H 2.491238 4.375189 4.835425 1.783228 0.000000 21 H 3.097779 4.754666 4.554204 1.775576 1.770175 22 H 3.082031 3.071628 2.797462 2.539962 3.089669 23 H 2.522542 2.511022 3.291687 2.508437 2.524965 24 H 4.460110 5.564697 5.920082 8.069542 6.489339 25 H 5.363113 5.706118 6.249154 9.068858 7.590690 26 H 5.626379 6.211835 6.259260 9.313104 7.873620 21 22 23 24 25 21 H 0.000000 22 H 2.541408 0.000000 23 H 3.088988 1.767434 0.000000 24 H 7.102756 7.364943 6.828241 0.000000 25 H 8.299728 8.088074 7.416385 1.778986 0.000000 26 H 8.239705 8.209883 7.900067 1.788206 1.785563 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.550979 -0.302492 -0.185166 2 7 0 2.503302 -1.251942 0.050663 3 6 0 3.752885 -0.628618 0.199573 4 6 0 3.534277 0.728522 0.104002 5 7 0 2.165138 0.914530 -0.158023 6 6 0 0.073533 2.237469 0.232413 7 6 0 1.487343 2.232177 -0.379517 8 6 0 -2.203283 3.344307 0.377690 9 6 0 -0.773379 3.449511 -0.196567 10 6 0 2.205477 -2.700409 0.119774 11 53 0 -1.899551 -1.229741 -0.033753 12 1 0 0.478765 -0.555475 -0.291760 13 1 0 4.666683 -1.176450 0.359107 14 1 0 4.232281 1.547413 0.155644 15 1 0 0.150914 2.198864 1.327746 16 1 0 -0.433016 1.314560 -0.076583 17 1 0 1.437050 2.414445 -1.460109 18 1 0 2.130429 2.999463 0.065444 19 1 0 -2.828378 4.182563 0.048141 20 1 0 -2.668485 2.406522 0.052106 21 1 0 -2.186535 3.342918 1.474922 22 1 0 -0.298014 4.386551 0.132136 23 1 0 -0.826916 3.487949 -1.294960 24 1 0 1.149813 -2.830541 0.376593 25 1 0 2.394489 -3.177184 -0.846278 26 1 0 2.831018 -3.166226 0.885068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6057876 0.4153934 0.2503252 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 588.8043218977 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15676. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.705493170 A.U. after 17 cycles Convg = 0.3320D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15676. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003203995 0.009739718 0.004329751 2 7 -0.004915580 -0.001346946 -0.003591118 3 6 0.000442260 -0.004964859 0.002328410 4 6 0.000796433 -0.001421179 -0.007286736 5 7 0.003306055 -0.000444021 0.002049425 6 6 0.002054604 0.004075136 -0.000059708 7 6 0.001049908 -0.000560118 0.000875693 8 6 0.000078609 0.001234299 -0.000472433 9 6 -0.000082959 0.000002593 -0.000166127 10 6 -0.000145842 0.000459732 -0.000514275 11 53 0.002238009 0.002501207 -0.000358550 12 1 -0.003582050 -0.001542153 0.000002944 13 1 0.000664629 -0.000652981 0.001300037 14 1 -0.000485668 -0.000515793 0.000529747 15 1 -0.000044076 -0.000207061 0.000303704 16 1 -0.002201054 -0.005452266 0.000547065 17 1 0.000759494 0.000157185 -0.000659382 18 1 -0.000233879 0.000354152 0.000340413 19 1 -0.000489073 -0.000330548 -0.000311395 20 1 -0.000311669 -0.001014849 0.000269010 21 1 -0.000014017 -0.000227239 0.000532967 22 1 -0.000620006 0.000024157 0.000280469 23 1 -0.000046987 0.000032830 -0.000498191 24 1 -0.000695355 -0.000610516 0.000023878 25 1 -0.000410984 0.000670041 -0.000620947 26 1 -0.000314795 0.000039478 0.000825349 ------------------------------------------------------------------- Cartesian Forces: Max 0.009739718 RMS 0.002151366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007219982 RMS 0.001060150 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.90D-03 DEPred=-2.56D-03 R= 7.43D-01 SS= 1.41D+00 RLast= 3.94D-01 DXNew= 4.0363D+00 1.1831D+00 Trust test= 7.43D-01 RLast= 3.94D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00368 0.00415 0.00575 0.00590 Eigenvalues --- 0.00624 0.00686 0.00726 0.00743 0.00758 Eigenvalues --- 0.00827 0.01310 0.01417 0.01927 0.02083 Eigenvalues --- 0.03219 0.03505 0.03952 0.04320 0.04647 Eigenvalues --- 0.04676 0.05198 0.05975 0.06062 0.07253 Eigenvalues --- 0.07418 0.07440 0.07632 0.07939 0.08994 Eigenvalues --- 0.09201 0.11260 0.12205 0.12452 0.14109 Eigenvalues --- 0.15488 0.15978 0.15986 0.16055 0.16148 Eigenvalues --- 0.16466 0.18202 0.20280 0.20877 0.22851 Eigenvalues --- 0.23248 0.24800 0.27037 0.27592 0.28073 Eigenvalues --- 0.28416 0.31261 0.32923 0.34193 0.35027 Eigenvalues --- 0.35221 0.35888 0.36296 0.37092 0.37215 Eigenvalues --- 0.37226 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.40654 0.53009 RFO step: Lambda=-2.17698182D-03 EMin= 3.09401114D-03 Quartic linear search produced a step of -0.17086. Iteration 1 RMS(Cart)= 0.05265009 RMS(Int)= 0.00243378 Iteration 2 RMS(Cart)= 0.00301578 RMS(Int)= 0.00074689 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00074687 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58000 -0.00722 -0.00120 -0.01581 -0.01677 2.56323 R2 2.57660 -0.00463 -0.00047 -0.01356 -0.01414 2.56246 R3 2.09155 0.00078 -0.00093 0.00455 0.00367 2.09521 R4 2.65381 -0.00447 -0.00327 -0.00109 -0.00410 2.64972 R5 2.79752 -0.00162 -0.00237 0.00487 0.00250 2.80002 R6 2.60395 -0.00128 -0.00113 0.00874 0.00753 2.61148 R7 2.03582 0.00007 -0.00011 0.00080 0.00069 2.03651 R8 2.65760 -0.00422 -0.00330 -0.00001 -0.00361 2.65400 R9 2.03570 0.00017 -0.00008 0.00090 0.00082 2.03652 R10 2.83122 -0.00093 -0.00045 0.00092 0.00043 2.83166 R11 2.91125 -0.00032 -0.00150 0.00486 0.00334 2.91459 R12 2.90940 0.00068 -0.00080 0.00545 0.00476 2.91416 R13 2.07632 0.00031 0.00009 0.00145 0.00153 2.07785 R14 2.07339 -0.00038 -0.00048 0.00308 0.00273 2.07612 R15 2.07305 0.00042 -0.00025 0.00275 0.00250 2.07555 R16 2.07033 0.00053 -0.00007 0.00234 0.00227 2.07260 R17 2.91867 0.00008 -0.00073 0.00322 0.00248 2.92115 R18 2.07183 0.00065 -0.00017 0.00311 0.00294 2.07478 R19 2.07169 0.00052 -0.00030 0.00304 0.00257 2.07426 R20 2.07371 0.00056 -0.00001 0.00232 0.00231 2.07602 R21 2.08047 0.00064 -0.00003 0.00274 0.00271 2.08318 R22 2.07939 0.00050 0.00002 0.00224 0.00226 2.08165 R23 2.06778 0.00050 -0.00015 0.00254 0.00239 2.07016 R24 2.06689 0.00063 -0.00039 0.00351 0.00312 2.07002 R25 2.06488 0.00045 -0.00020 0.00237 0.00218 2.06705 R26 4.69687 0.00014 -0.00854 0.00788 -0.00063 4.69624 R27 5.55014 -0.00081 0.00019 -0.00670 -0.00637 5.54378 R28 7.02537 0.00080 -0.00747 0.07769 0.07006 7.09543 A1 1.87874 0.00184 -0.00130 0.01249 0.00905 1.88779 A2 2.13343 -0.00144 -0.00081 -0.00435 -0.00494 2.12849 A3 2.26829 -0.00038 0.00254 -0.01492 -0.01266 2.25563 A4 1.90743 0.00009 0.00023 -0.00223 -0.00325 1.90418 A5 2.15097 -0.00005 -0.00108 0.00333 0.00285 2.15382 A6 2.22477 -0.00003 0.00074 -0.00103 0.00031 2.22508 A7 1.86359 -0.00049 -0.00021 -0.00153 -0.00310 1.86049 A8 2.14688 -0.00037 -0.00086 -0.00228 -0.00225 2.14463 A9 2.27270 0.00086 0.00057 0.00382 0.00528 2.27798 A10 1.87301 -0.00061 0.00008 -0.00014 -0.00643 1.86658 A11 2.26864 0.00096 0.00059 0.00724 0.00437 2.27301 A12 2.14028 -0.00026 -0.00049 0.00077 -0.00310 2.13718 A13 1.90093 -0.00071 0.00013 -0.00339 -0.00561 1.89533 A14 2.18743 0.00055 0.00063 -0.00199 -0.00134 2.18609 A15 2.19481 0.00016 -0.00076 0.00509 0.00508 2.19989 A16 1.97889 0.00033 0.00116 -0.00379 -0.00269 1.97620 A17 1.90840 -0.00009 0.00006 0.00119 0.00135 1.90975 A18 1.88487 -0.00046 -0.00211 0.00403 0.00149 1.88637 A19 1.92215 -0.00008 0.00038 0.00094 0.00126 1.92341 A20 1.90685 0.00033 0.00175 -0.00819 -0.00592 1.90094 A21 1.85846 -0.00006 -0.00147 0.00650 0.00494 1.86340 A22 1.93850 0.00050 -0.00156 0.00889 0.00693 1.94543 A23 1.88861 -0.00085 -0.00204 -0.00254 -0.00455 1.88406 A24 1.86539 0.00002 -0.00111 0.00291 0.00202 1.86741 A25 1.92690 0.00045 0.00156 -0.00485 -0.00314 1.92375 A26 1.95515 -0.00039 0.00225 -0.00493 -0.00260 1.95255 A27 1.88664 0.00025 0.00069 0.00061 0.00127 1.88791 A28 1.94337 0.00011 0.00032 0.00014 0.00047 1.94383 A29 1.91846 -0.00022 -0.00071 0.00277 0.00190 1.92036 A30 1.93662 0.00010 0.00041 -0.00058 -0.00011 1.93651 A31 1.89951 -0.00009 0.00019 -0.00148 -0.00124 1.89826 A32 1.88622 -0.00005 -0.00006 -0.00054 -0.00061 1.88560 A33 1.87795 0.00016 -0.00016 -0.00041 -0.00050 1.87745 A34 1.93056 -0.00034 -0.00017 0.00126 0.00133 1.93189 A35 1.92767 0.00020 0.00015 0.00189 0.00195 1.92962 A36 1.90964 0.00014 0.00018 -0.00144 -0.00131 1.90833 A37 1.92486 0.00003 0.00058 -0.00261 -0.00211 1.92275 A38 1.90549 0.00002 0.00002 -0.00101 -0.00106 1.90443 A39 1.86430 -0.00004 -0.00078 0.00188 0.00114 1.86544 A40 1.89802 -0.00089 -0.00113 -0.00073 -0.00185 1.89616 A41 1.92891 -0.00073 -0.00122 -0.00105 -0.00227 1.92665 A42 1.91202 -0.00054 -0.00069 0.00000 -0.00068 1.91133 A43 1.89883 0.00082 0.00094 0.00170 0.00264 1.90147 A44 1.91477 0.00057 0.00100 -0.00125 -0.00025 1.91451 A45 1.91118 0.00077 0.00109 0.00131 0.00240 1.91358 A46 0.77514 -0.00006 -0.00125 0.01117 0.00955 0.78469 A47 1.50572 -0.00018 -0.00020 0.00145 0.00113 1.50685 A48 0.73220 -0.00008 0.00099 -0.00950 -0.00826 0.72394 A49 2.93627 -0.00100 0.00190 -0.01216 -0.01012 2.92614 A50 2.84081 0.00086 -0.00140 0.01513 0.01326 2.85407 A51 2.42763 -0.00003 0.00029 -0.00351 -0.00338 2.42426 D1 -0.02435 0.00097 0.02414 -0.04817 -0.02394 -0.04829 D2 3.12283 0.00032 0.01700 -0.06088 -0.04394 3.07889 D3 -3.09389 0.00072 0.00897 0.04160 0.05100 -3.04289 D4 0.05330 0.00007 0.00183 0.02889 0.03100 0.08430 D5 -0.00259 0.00051 -0.01418 0.13302 0.11905 0.11646 D6 3.13371 0.00004 -0.01366 0.07501 0.06172 -3.08775 D7 3.05947 0.00074 0.00261 0.03467 0.03743 3.09690 D8 -0.08742 0.00028 0.00313 -0.02333 -0.01989 -0.10730 D9 1.20714 -0.00035 0.01991 -0.13225 -0.11221 1.09493 D10 -1.84481 -0.00074 0.00099 -0.02197 -0.02118 -1.86599 D11 0.04207 -0.00214 -0.02482 -0.05634 -0.08123 -0.03916 D12 -3.10287 -0.00122 -0.01152 -0.05422 -0.06589 3.11443 D13 -3.10542 -0.00145 -0.01725 -0.04292 -0.06018 3.11759 D14 0.03283 -0.00053 -0.00394 -0.04081 -0.04484 -0.01201 D15 -0.41145 0.00061 0.00027 0.04261 0.04297 -0.36848 D16 1.67179 0.00063 0.00000 0.04361 0.04370 1.71549 D17 -2.50405 0.00078 0.00015 0.04457 0.04480 -2.45925 D18 2.73680 -0.00016 -0.00824 0.02749 0.01916 2.75596 D19 -1.46315 -0.00014 -0.00851 0.02849 0.01989 -1.44326 D20 0.64420 0.00001 -0.00837 0.02945 0.02099 0.66519 D21 -0.04249 0.00239 0.01556 0.13490 0.15023 0.10774 D22 -3.13055 0.00031 0.00954 -0.03433 -0.02496 3.12768 D23 3.10277 0.00139 0.00085 0.13260 0.13331 -3.04711 D24 0.01471 -0.00069 -0.00517 -0.03663 -0.04188 -0.02717 D25 0.02876 -0.00185 -0.00112 -0.16850 -0.16903 -0.14027 D26 -3.10752 -0.00138 -0.00165 -0.11016 -0.11111 3.06456 D27 3.12165 0.00009 0.00437 -0.01430 -0.01032 3.11133 D28 -0.01462 0.00055 0.00384 0.04404 0.04760 0.03298 D29 0.64078 0.00082 -0.00393 0.04107 0.03722 0.67800 D30 -1.47689 0.00052 -0.00360 0.04322 0.03981 -1.43708 D31 2.77820 0.00065 -0.00283 0.04228 0.03957 2.81777 D32 -2.50699 0.00028 -0.00332 -0.02657 -0.03002 -2.53701 D33 1.65853 -0.00002 -0.00299 -0.02442 -0.02744 1.63110 D34 -0.36956 0.00011 -0.00222 -0.02536 -0.02768 -0.39724 D35 -2.94343 0.00016 0.00091 -0.01299 -0.01206 -2.95549 D36 -0.84836 -0.00029 -0.00164 -0.01358 -0.01535 -0.86371 D37 1.25522 0.00006 0.00190 -0.01945 -0.01762 1.23759 D38 1.18759 0.00009 -0.00046 -0.01243 -0.01281 1.17477 D39 -3.00053 -0.00036 -0.00301 -0.01302 -0.01610 -3.01663 D40 -0.89696 0.00000 0.00053 -0.01889 -0.01837 -0.91533 D41 -0.82790 0.00046 0.00237 -0.02295 -0.02021 -0.84810 D42 1.26717 0.00001 -0.00018 -0.02354 -0.02349 1.24368 D43 -2.91244 0.00037 0.00336 -0.02941 -0.02576 -2.93820 D44 3.07780 -0.00016 -0.00068 -0.00299 -0.00372 3.07408 D45 -1.06941 -0.00021 0.00004 -0.00414 -0.00416 -1.07356 D46 0.97800 -0.00006 -0.00072 -0.00160 -0.00241 0.97560 D47 -1.06079 -0.00010 0.00053 -0.00345 -0.00294 -1.06373 D48 1.07519 -0.00015 0.00124 -0.00460 -0.00338 1.07181 D49 3.12260 0.00000 0.00049 -0.00206 -0.00163 3.12098 D50 0.97467 -0.00002 -0.00001 0.00017 0.00029 0.97496 D51 3.11065 -0.00007 0.00071 -0.00098 -0.00014 3.11050 D52 -1.12513 0.00008 -0.00004 0.00156 0.00161 -1.12352 D53 2.20075 -0.00103 0.01105 -0.09143 -0.08044 2.12031 D54 -1.92273 -0.00072 0.01221 -0.09864 -0.08647 -2.00919 D55 0.15276 -0.00066 0.01276 -0.09821 -0.08535 0.06740 D56 -3.10396 0.00005 -0.00078 0.00644 0.00566 -3.09830 D57 1.04161 0.00000 -0.00125 0.00497 0.00373 1.04534 D58 -1.00169 0.00002 -0.00065 0.00480 0.00419 -0.99749 D59 -0.99765 -0.00015 -0.00080 0.00653 0.00567 -0.99198 D60 -3.13527 -0.00020 -0.00127 0.00506 0.00374 -3.13152 D61 1.10463 -0.00017 -0.00067 0.00489 0.00421 1.10883 D62 1.07744 -0.00002 -0.00119 0.00743 0.00620 1.08364 D63 -1.06018 -0.00007 -0.00166 0.00596 0.00427 -1.05591 D64 -3.10347 -0.00005 -0.00106 0.00579 0.00473 -3.09873 D65 0.88278 -0.00022 0.00499 -0.04082 -0.03576 0.84702 D66 3.01534 -0.00028 0.00506 -0.03985 -0.03479 2.98055 D67 -1.22799 -0.00030 0.00501 -0.04149 -0.03644 -1.26443 D68 1.70428 -0.00023 -0.00216 0.02298 0.02071 1.72499 D69 1.75989 0.00039 -0.00307 0.02607 0.02293 1.78282 D70 -1.77245 -0.00020 -0.00986 0.08589 0.07618 -1.69627 D71 1.45221 0.00072 -0.01130 0.09139 0.08031 1.53251 D72 -0.54692 0.00008 -0.00355 0.03460 0.03119 -0.51573 D73 -0.48870 0.00072 -0.00463 0.03912 0.03466 -0.45404 Item Value Threshold Converged? Maximum Force 0.007220 0.000450 NO RMS Force 0.001060 0.000300 NO Maximum Displacement 0.298968 0.001800 NO RMS Displacement 0.053215 0.001200 NO Predicted change in Energy=-1.420003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735700 0.763332 -0.354350 2 7 0 1.714827 1.648986 -0.043283 3 6 0 1.129477 2.838268 0.413944 4 6 0 -0.238564 2.665565 0.322390 5 7 0 -0.458465 1.329695 -0.051145 6 6 0 -1.721423 -0.823510 0.239053 7 6 0 -1.791922 0.658697 -0.181534 8 6 0 -2.821569 -3.112986 0.237294 9 6 0 -2.992352 -1.619089 -0.121353 10 6 0 3.159614 1.344902 -0.168093 11 53 0 1.670993 -2.656436 -0.822334 12 1 0 0.961543 -0.280893 -0.650817 13 1 0 1.707661 3.685261 0.745136 14 1 0 -1.043437 3.333106 0.583083 15 1 0 -1.526519 -0.888153 1.319261 16 1 0 -0.859739 -1.280741 -0.266357 17 1 0 -2.111400 0.741307 -1.229123 18 1 0 -2.498022 1.225829 0.437089 19 1 0 -3.703503 -3.698000 -0.054921 20 1 0 -1.940628 -3.523710 -0.272698 21 1 0 -2.669915 -3.242824 1.317584 22 1 0 -3.870630 -1.201622 0.397846 23 1 0 -3.185996 -1.527358 -1.201874 24 1 0 3.290005 0.257209 -0.165899 25 1 0 3.554888 1.748598 -1.106551 26 1 0 3.699373 1.782563 0.676652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356405 0.000000 3 C 2.247375 1.402170 0.000000 4 C 2.241798 2.232238 1.381936 0.000000 5 N 1.355997 2.196634 2.239120 1.404434 0.000000 6 C 2.984568 4.242730 4.644011 3.792026 2.513080 7 C 2.535682 3.646515 3.693196 2.587350 1.498448 8 C 5.294341 6.582855 7.145585 6.330151 5.040324 9 C 4.430416 5.730963 6.094592 5.112584 3.888552 10 C 2.499655 1.481707 2.586574 3.678633 3.620000 11 I 3.576115 4.375558 5.658038 5.768926 4.584601 12 H 1.108740 2.158927 3.300164 3.327011 2.229354 13 H 3.269747 2.183591 1.077674 2.237473 3.297704 14 H 3.263104 3.291901 2.234956 1.077679 2.181306 15 H 3.262823 4.335888 4.664776 3.909155 2.817376 16 H 2.594495 3.906591 4.624503 4.038046 2.649852 17 H 2.978538 4.107324 4.195259 3.101205 2.113298 18 H 3.361136 4.261210 3.969791 2.681631 2.099751 19 H 6.300767 7.612404 8.142501 7.255558 5.983979 20 H 5.054515 6.338120 7.097308 6.446571 5.079511 21 H 5.517505 6.708780 7.227145 6.466138 5.260405 22 H 5.064101 6.286326 6.428223 5.305915 4.272240 23 H 4.620092 5.953953 6.347666 5.347087 4.114165 24 H 2.610776 2.105533 3.415547 4.299931 3.900567 25 H 3.079671 2.127507 3.062988 4.156077 4.170894 26 H 3.299266 2.115319 2.790680 4.051240 4.245279 6 7 8 9 10 6 C 0.000000 7 C 1.542336 0.000000 8 C 2.540084 3.932071 0.000000 9 C 1.542108 2.575454 1.545808 0.000000 10 C 5.356520 4.998876 7.470720 6.828917 0.000000 11 I 3.999331 4.836581 4.638358 4.828483 4.319113 12 H 2.878299 2.946968 4.808474 4.207657 2.776284 13 H 5.687156 4.718674 8.184619 7.139821 2.901626 14 H 4.225574 2.880509 6.695777 5.368308 4.709869 15 H 1.099553 2.171537 2.792434 2.181354 5.399871 16 H 1.098636 2.153504 2.731220 2.164150 4.801964 17 H 2.180889 1.098333 4.184530 2.752217 5.410518 18 H 2.200480 1.096772 4.355447 2.941051 5.691157 19 H 3.503963 4.759305 1.097925 2.198186 8.517397 20 H 2.756995 4.186042 1.097654 2.180965 7.051723 21 H 2.813530 4.270843 1.098583 2.193405 7.565572 22 H 2.187984 2.849122 2.186234 1.102370 7.498627 23 H 2.171784 2.786283 2.172148 1.101561 7.041687 24 H 5.142602 5.097786 6.990859 6.556713 1.095483 25 H 6.022113 5.534610 8.130197 7.428208 1.095406 26 H 6.030600 5.670439 8.165912 7.548989 1.093838 11 12 13 14 15 11 I 0.000000 12 H 2.485145 0.000000 13 H 6.532643 4.270334 0.000000 14 H 6.724429 4.313171 2.778275 0.000000 15 H 4.235249 3.231164 5.630778 4.312118 0.000000 16 H 2.933641 2.112953 5.681183 4.694985 1.764343 17 H 5.100651 3.289728 5.210546 3.337972 3.080827 18 H 5.834279 3.927128 4.881748 2.564712 2.488166 19 H 5.528018 5.813292 9.188761 7.544498 3.810889 20 H 3.754739 4.368229 8.143418 6.968015 3.106763 21 H 4.875098 5.082826 8.215183 6.813794 2.617601 22 H 5.857893 5.029645 7.424255 5.347064 2.538135 23 H 5.000921 4.365709 7.410136 5.603636 3.085218 24 H 3.397269 2.438532 3.883985 5.366642 5.168797 25 H 4.799392 3.324449 3.254482 5.148798 6.217533 26 H 5.105487 3.676376 2.755335 4.990710 5.903865 16 17 18 19 20 16 H 0.000000 17 H 2.565591 0.000000 18 H 3.075988 1.777780 0.000000 19 H 3.738294 4.860143 5.093069 0.000000 20 H 2.489833 4.374275 4.834522 1.784806 0.000000 21 H 3.104091 4.761404 4.557816 1.777431 1.771935 22 H 3.084298 3.084947 2.788927 2.542603 3.092997 23 H 2.519422 2.510446 3.277125 2.508984 2.529769 24 H 4.426709 5.526299 5.899413 8.035244 6.454942 25 H 5.419570 5.756429 6.268478 9.135403 7.661150 26 H 5.573024 6.203328 6.226961 9.239824 7.801757 21 22 23 24 25 21 H 0.000000 22 H 2.540501 0.000000 23 H 3.091413 1.770292 0.000000 24 H 7.069059 7.329440 6.796802 0.000000 25 H 8.338998 8.130518 7.495364 1.783039 0.000000 26 H 8.138375 8.141747 7.867194 1.790022 1.789369 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.558776 -0.310028 -0.236383 2 7 0 2.481983 -1.255267 0.070292 3 6 0 3.726877 -0.637458 0.256389 4 6 0 3.541608 0.708274 0.002567 5 7 0 2.164265 0.902447 -0.191492 6 6 0 0.080068 2.237855 0.242529 7 6 0 1.480630 2.218959 -0.403123 8 6 0 -2.183315 3.374704 0.434097 9 6 0 -0.761785 3.463394 -0.166661 10 6 0 2.163051 -2.696843 0.195180 11 53 0 -1.891930 -1.229438 -0.046876 12 1 0 0.481626 -0.552730 -0.337120 13 1 0 4.614770 -1.182080 0.532821 14 1 0 4.240770 1.527291 0.044714 15 1 0 0.181227 2.194803 1.336572 16 1 0 -0.448597 1.324536 -0.063022 17 1 0 1.402152 2.389486 -1.485295 18 1 0 2.135265 2.991495 0.018244 19 1 0 -2.806485 4.220032 0.113912 20 1 0 -2.666709 2.440717 0.119705 21 1 0 -2.146593 3.375850 1.532065 22 1 0 -0.270320 4.395871 0.156092 23 1 0 -0.836222 3.504591 -1.264932 24 1 0 1.088508 -2.803027 0.380022 25 1 0 2.418876 -3.225782 -0.729315 26 1 0 2.724820 -3.124242 1.030779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6024824 0.4184779 0.2514250 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 589.1054538842 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15680. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.704420844 A.U. after 12 cycles Convg = 0.7715D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15680. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004726344 -0.007021710 0.009721553 2 7 0.000948087 0.001836466 0.000685596 3 6 -0.002639031 0.001493221 -0.008552272 4 6 0.003492098 -0.005338268 0.015619456 5 7 -0.002858212 0.005570402 -0.013127739 6 6 0.002594457 0.003852081 -0.000658982 7 6 -0.000513091 0.000401551 -0.002538371 8 6 0.000288716 0.000868696 -0.000250197 9 6 -0.000315000 0.000280637 -0.000168817 10 6 -0.000220495 0.000319477 -0.000907591 11 53 0.002229811 0.002287655 -0.000290311 12 1 -0.003602409 0.000133752 -0.000633742 13 1 -0.000017150 0.000478229 -0.001837508 14 1 0.000120094 -0.000163714 0.000352579 15 1 -0.000061701 -0.000298393 -0.000308441 16 1 -0.002228427 -0.004541084 0.001518817 17 1 -0.000039476 -0.000207646 0.000287212 18 1 0.000656819 0.000220683 -0.000059352 19 1 0.000257318 0.000331874 -0.000054672 20 1 -0.000978047 -0.000530604 0.000533128 21 1 -0.000126428 -0.000090344 -0.000197349 22 1 0.000193372 -0.000132398 -0.000217279 23 1 0.000024462 0.000063425 0.000314932 24 1 -0.000637618 -0.000042019 0.000064865 25 1 -0.000657292 0.000388477 0.000571754 26 1 -0.000637202 -0.000160444 0.000132731 ------------------------------------------------------------------- Cartesian Forces: Max 0.015619456 RMS 0.003282178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006330295 RMS 0.001227215 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 1.07D-03 DEPred=-1.42D-03 R=-7.55D-01 Trust test=-7.55D-01 RLast= 4.54D-01 DXMaxT set to 1.20D+00 ITU= -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65360. Iteration 1 RMS(Cart)= 0.03498491 RMS(Int)= 0.00103439 Iteration 2 RMS(Cart)= 0.00127973 RMS(Int)= 0.00017944 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00017944 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56323 0.00044 0.01096 0.00000 0.01093 2.57416 R2 2.56246 0.00112 0.00924 0.00000 0.00925 2.57172 R3 2.09521 -0.00144 -0.00240 0.00000 -0.00241 2.09281 R4 2.64972 -0.00116 0.00268 0.00000 0.00264 2.65235 R5 2.80002 -0.00220 -0.00164 0.00000 -0.00164 2.79839 R6 2.61148 -0.00332 -0.00492 0.00000 -0.00491 2.60657 R7 2.03651 -0.00020 -0.00045 0.00000 -0.00045 2.03606 R8 2.65400 -0.00102 0.00236 0.00000 0.00240 2.65640 R9 2.03652 -0.00010 -0.00053 0.00000 -0.00053 2.03598 R10 2.83166 -0.00149 -0.00028 0.00000 -0.00028 2.83138 R11 2.91459 -0.00076 -0.00218 0.00000 -0.00218 2.91242 R12 2.91416 -0.00051 -0.00311 0.00000 -0.00314 2.91102 R13 2.07785 -0.00029 -0.00100 0.00000 -0.00100 2.07685 R14 2.07612 -0.00045 -0.00178 0.00000 -0.00181 2.07431 R15 2.07555 -0.00028 -0.00163 0.00000 -0.00163 2.07391 R16 2.07260 -0.00034 -0.00148 0.00000 -0.00148 2.07112 R17 2.92115 -0.00061 -0.00162 0.00000 -0.00162 2.91953 R18 2.07478 -0.00037 -0.00192 0.00000 -0.00192 2.07285 R19 2.07426 -0.00037 -0.00168 0.00000 -0.00164 2.07262 R20 2.07602 -0.00020 -0.00151 0.00000 -0.00151 2.07451 R21 2.08318 -0.00031 -0.00177 0.00000 -0.00177 2.08141 R22 2.08165 -0.00031 -0.00147 0.00000 -0.00147 2.08018 R23 2.07016 -0.00004 -0.00156 0.00000 -0.00156 2.06860 R24 2.07002 -0.00058 -0.00204 0.00000 -0.00204 2.06797 R25 2.06705 -0.00028 -0.00142 0.00000 -0.00142 2.06563 R26 4.69624 -0.00076 0.00041 0.00000 0.00040 4.69664 R27 5.54378 0.00009 0.00416 0.00000 0.00413 5.54791 R28 7.09543 0.00066 -0.04579 0.00000 -0.04575 7.04968 A1 1.88779 -0.00139 -0.00592 0.00000 -0.00530 1.88249 A2 2.12849 0.00147 0.00323 0.00000 0.00319 2.13168 A3 2.25563 0.00038 0.00828 0.00000 0.00836 2.26399 A4 1.90418 0.00050 0.00212 0.00000 0.00252 1.90670 A5 2.15382 -0.00029 -0.00186 0.00000 -0.00204 2.15178 A6 2.22508 -0.00020 -0.00020 0.00000 -0.00038 2.22470 A7 1.86049 0.00057 0.00203 0.00000 0.00246 1.86295 A8 2.14463 -0.00034 0.00147 0.00000 0.00127 2.14590 A9 2.27798 -0.00020 -0.00345 0.00000 -0.00365 2.27433 A10 1.86658 0.00101 0.00420 0.00000 0.00570 1.87229 A11 2.27301 -0.00016 -0.00286 0.00000 -0.00210 2.27091 A12 2.13718 -0.00033 0.00203 0.00000 0.00278 2.13996 A13 1.89533 0.00026 0.00366 0.00000 0.00423 1.89956 A14 2.18609 -0.00004 0.00087 0.00000 0.00086 2.18695 A15 2.19989 -0.00010 -0.00332 0.00000 -0.00351 2.19638 A16 1.97620 -0.00096 0.00176 0.00000 0.00177 1.97797 A17 1.90975 0.00002 -0.00088 0.00000 -0.00090 1.90884 A18 1.88637 0.00095 -0.00098 0.00000 -0.00087 1.88550 A19 1.92341 0.00029 -0.00082 0.00000 -0.00081 1.92261 A20 1.90094 0.00031 0.00387 0.00000 0.00374 1.90467 A21 1.86340 -0.00057 -0.00323 0.00000 -0.00321 1.86019 A22 1.94543 -0.00116 -0.00453 0.00000 -0.00443 1.94100 A23 1.88406 0.00043 0.00298 0.00000 0.00297 1.88703 A24 1.86741 0.00010 -0.00132 0.00000 -0.00138 1.86603 A25 1.92375 0.00088 0.00206 0.00000 0.00203 1.92578 A26 1.95255 -0.00013 0.00170 0.00000 0.00168 1.95423 A27 1.88791 -0.00010 -0.00083 0.00000 -0.00082 1.88709 A28 1.94383 -0.00022 -0.00030 0.00000 -0.00031 1.94352 A29 1.92036 0.00032 -0.00124 0.00000 -0.00119 1.91917 A30 1.93651 0.00001 0.00007 0.00000 0.00005 1.93657 A31 1.89826 -0.00008 0.00081 0.00000 0.00080 1.89906 A32 1.88560 0.00005 0.00040 0.00000 0.00041 1.88601 A33 1.87745 -0.00009 0.00033 0.00000 0.00031 1.87775 A34 1.93189 -0.00030 -0.00087 0.00000 -0.00093 1.93097 A35 1.92962 0.00016 -0.00127 0.00000 -0.00125 1.92836 A36 1.90833 0.00002 0.00086 0.00000 0.00087 1.90920 A37 1.92275 -0.00004 0.00138 0.00000 0.00140 1.92415 A38 1.90443 0.00025 0.00069 0.00000 0.00071 1.90514 A39 1.86544 -0.00009 -0.00074 0.00000 -0.00075 1.86468 A40 1.89616 -0.00067 0.00121 0.00000 0.00121 1.89738 A41 1.92665 -0.00059 0.00148 0.00000 0.00148 1.92813 A42 1.91133 -0.00059 0.00045 0.00000 0.00045 1.91178 A43 1.90147 0.00080 -0.00173 0.00000 -0.00173 1.89974 A44 1.91451 0.00050 0.00017 0.00000 0.00017 1.91468 A45 1.91358 0.00055 -0.00157 0.00000 -0.00157 1.91201 A46 0.78469 -0.00054 -0.00624 0.00000 -0.00616 0.77853 A47 1.50685 -0.00077 -0.00074 0.00000 -0.00071 1.50614 A48 0.72394 -0.00021 0.00540 0.00000 0.00534 0.72928 A49 2.92614 -0.00099 0.00662 0.00000 0.00659 2.93273 A50 2.85407 0.00034 -0.00867 0.00000 -0.00856 2.84552 A51 2.42426 -0.00023 0.00221 0.00000 0.00224 2.42650 D1 -0.04829 0.00158 0.01565 0.00000 0.01563 -0.03266 D2 3.07889 0.00218 0.02872 0.00000 0.02875 3.10764 D3 -3.04289 -0.00138 -0.03333 0.00000 -0.03347 -3.07636 D4 0.08430 -0.00078 -0.02026 0.00000 -0.02036 0.06394 D5 0.11646 -0.00499 -0.07781 0.00000 -0.07789 0.03857 D6 -3.08775 -0.00302 -0.04034 0.00000 -0.04045 -3.12819 D7 3.09690 -0.00164 -0.02447 0.00000 -0.02454 3.07236 D8 -0.10730 0.00033 0.01300 0.00000 0.01290 -0.09440 D9 1.09493 0.00202 0.07334 0.00000 0.07333 1.16826 D10 -1.86599 -0.00150 0.01384 0.00000 0.01390 -1.85210 D11 -0.03916 0.00242 0.05309 0.00000 0.05313 0.01397 D12 3.11443 0.00081 0.04307 0.00000 0.04313 -3.12563 D13 3.11759 0.00179 0.03933 0.00000 0.03933 -3.12627 D14 -0.01201 0.00018 0.02931 0.00000 0.02933 0.01733 D15 -0.36848 -0.00024 -0.02809 0.00000 -0.02812 -0.39659 D16 1.71549 -0.00003 -0.02856 0.00000 -0.02859 1.68690 D17 -2.45925 -0.00010 -0.02928 0.00000 -0.02931 -2.48856 D18 2.75596 0.00047 -0.01252 0.00000 -0.01249 2.74346 D19 -1.44326 0.00069 -0.01300 0.00000 -0.01297 -1.45623 D20 0.66519 0.00062 -0.01372 0.00000 -0.01369 0.65150 D21 0.10774 -0.00523 -0.09819 0.00000 -0.09815 0.00959 D22 3.12768 -0.00035 0.01631 0.00000 0.01637 -3.13914 D23 -3.04711 -0.00345 -0.08713 0.00000 -0.08709 -3.13420 D24 -0.02717 0.00143 0.02737 0.00000 0.02742 0.00025 D25 -0.14027 0.00633 0.11048 0.00000 0.11035 -0.02992 D26 3.06456 0.00434 0.07262 0.00000 0.07246 3.13702 D27 3.11133 0.00191 0.00675 0.00000 0.00683 3.11816 D28 0.03298 -0.00008 -0.03111 0.00000 -0.03107 0.00191 D29 0.67800 0.00012 -0.02433 0.00000 -0.02435 0.65365 D30 -1.43708 -0.00054 -0.02602 0.00000 -0.02607 -1.46315 D31 2.81777 -0.00068 -0.02586 0.00000 -0.02590 2.79187 D32 -2.53701 0.00245 0.01962 0.00000 0.01967 -2.51734 D33 1.63110 0.00179 0.01793 0.00000 0.01795 1.64905 D34 -0.39724 0.00164 0.01809 0.00000 0.01812 -0.37911 D35 -2.95549 -0.00047 0.00789 0.00000 0.00788 -2.94761 D36 -0.86371 -0.00009 0.01003 0.00000 0.01006 -0.85365 D37 1.23759 0.00029 0.01152 0.00000 0.01153 1.24913 D38 1.17477 -0.00018 0.00838 0.00000 0.00836 1.18313 D39 -3.01663 0.00020 0.01052 0.00000 0.01054 -3.00609 D40 -0.91533 0.00058 0.01201 0.00000 0.01201 -0.90332 D41 -0.84810 -0.00003 0.01321 0.00000 0.01311 -0.83499 D42 1.24368 0.00034 0.01535 0.00000 0.01530 1.25898 D43 -2.93820 0.00073 0.01684 0.00000 0.01677 -2.92143 D44 3.07408 0.00060 0.00243 0.00000 0.00245 3.07652 D45 -1.07356 0.00045 0.00272 0.00000 0.00273 -1.07083 D46 0.97560 0.00045 0.00157 0.00000 0.00160 0.97719 D47 -1.06373 0.00015 0.00192 0.00000 0.00193 -1.06180 D48 1.07181 0.00000 0.00221 0.00000 0.00221 1.07403 D49 3.12098 0.00000 0.00106 0.00000 0.00108 3.12205 D50 0.97496 -0.00020 -0.00019 0.00000 -0.00022 0.97474 D51 3.11050 -0.00034 0.00009 0.00000 0.00006 3.11057 D52 -1.12352 -0.00034 -0.00105 0.00000 -0.00107 -1.12459 D53 2.12031 -0.00025 0.05258 0.00000 0.05259 2.17290 D54 -2.00919 -0.00065 0.05651 0.00000 0.05652 -1.95267 D55 0.06740 -0.00045 0.05579 0.00000 0.05577 0.12317 D56 -3.09830 -0.00001 -0.00370 0.00000 -0.00370 -3.10200 D57 1.04534 0.00001 -0.00244 0.00000 -0.00244 1.04290 D58 -0.99749 -0.00001 -0.00274 0.00000 -0.00275 -1.00024 D59 -0.99198 -0.00005 -0.00371 0.00000 -0.00369 -0.99567 D60 -3.13152 -0.00002 -0.00245 0.00000 -0.00243 -3.13396 D61 1.10883 -0.00004 -0.00275 0.00000 -0.00275 1.10609 D62 1.08364 0.00006 -0.00405 0.00000 -0.00404 1.07960 D63 -1.05591 0.00009 -0.00279 0.00000 -0.00278 -1.05869 D64 -3.09873 0.00006 -0.00309 0.00000 -0.00310 -3.10183 D65 0.84702 -0.00006 0.02337 0.00000 0.02336 0.87037 D66 2.98055 -0.00018 0.02274 0.00000 0.02274 3.00329 D67 -1.26443 -0.00021 0.02382 0.00000 0.02380 -1.24062 D68 1.72499 0.00058 -0.01354 0.00000 -0.01350 1.71149 D69 1.78282 0.00087 -0.01499 0.00000 -0.01495 1.76786 D70 -1.69627 0.00017 -0.04979 0.00000 -0.04983 -1.74610 D71 1.53251 0.00063 -0.05249 0.00000 -0.05254 1.47997 D72 -0.51573 0.00006 -0.02038 0.00000 -0.02042 -0.53615 D73 -0.45404 0.00035 -0.02265 0.00000 -0.02270 -0.47674 Item Value Threshold Converged? Maximum Force 0.006330 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.195225 0.001800 NO RMS Displacement 0.034844 0.001200 NO Predicted change in Energy=-4.276523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740804 0.739320 -0.305930 2 7 0 1.719404 1.647840 -0.036695 3 6 0 1.131012 2.850320 0.385010 4 6 0 -0.233236 2.646866 0.383907 5 7 0 -0.457198 1.320929 -0.025650 6 6 0 -1.728808 -0.824613 0.240316 7 6 0 -1.794565 0.660329 -0.166958 8 6 0 -2.824976 -3.112630 0.212765 9 6 0 -2.994028 -1.617618 -0.138281 10 6 0 3.163473 1.354353 -0.183055 11 53 0 1.664228 -2.684482 -0.768094 12 1 0 0.969831 -0.304198 -0.597640 13 1 0 1.705055 3.725185 0.641827 14 1 0 -1.035501 3.318800 0.640144 15 1 0 -1.545022 -0.898268 1.321356 16 1 0 -0.859837 -1.275047 -0.256566 17 1 0 -2.113321 0.755269 -1.212815 18 1 0 -2.496924 1.225672 0.456153 19 1 0 -3.703893 -3.695588 -0.088680 20 1 0 -1.940797 -3.518474 -0.293651 21 1 0 -2.680412 -3.248517 1.292471 22 1 0 -3.876494 -1.203190 0.374220 23 1 0 -3.177408 -1.518877 -1.219180 24 1 0 3.309167 0.270930 -0.126118 25 1 0 3.530180 1.709992 -1.150833 26 1 0 3.719269 1.843697 0.620978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.362188 0.000000 3 C 2.255212 1.403566 0.000000 4 C 2.250191 2.233330 1.379337 0.000000 5 N 1.360894 2.201042 2.242786 1.405704 0.000000 6 C 2.973761 4.252050 4.658824 3.782660 2.508203 7 C 2.540403 3.652413 3.695907 2.586025 1.498302 8 C 5.274595 6.586023 7.157953 6.318085 5.031865 9 C 4.419529 5.734979 6.103463 5.106905 3.883716 10 C 2.502537 1.480842 2.586796 3.678270 3.624245 11 I 3.576133 4.393973 5.678732 5.775010 4.592927 12 H 1.107465 2.164942 3.307955 3.334604 2.237101 13 H 3.277715 2.185397 1.077436 2.232995 3.301713 14 H 3.271702 3.292373 2.231222 1.077396 2.183852 15 H 3.248809 4.357000 4.699981 3.894556 2.814716 16 H 2.573356 3.904369 4.625338 4.022963 2.637144 17 H 2.994783 4.107277 4.179472 3.108437 2.114728 18 H 3.361575 4.265975 3.975735 2.673816 2.098021 19 H 6.282590 7.613612 8.151663 7.245379 5.975822 20 H 5.031893 6.336711 7.103389 6.433216 5.068798 21 H 5.492035 6.715607 7.248880 6.447457 5.249758 22 H 5.055234 6.293751 6.442529 5.300600 4.268801 23 H 4.613660 5.950221 6.342380 5.347097 4.109568 24 H 2.616909 2.105048 3.414508 4.295791 3.911278 25 H 3.071919 2.126988 3.068415 4.170907 4.161321 26 H 3.309088 2.114321 2.787121 4.040245 4.258437 6 7 8 9 10 6 C 0.000000 7 C 1.541184 0.000000 8 C 2.537197 3.929524 0.000000 9 C 1.540446 2.574603 1.544951 0.000000 10 C 5.372295 5.006403 7.481454 6.837357 0.000000 11 I 3.998587 4.848956 4.615014 4.820188 4.347665 12 H 2.873266 2.959338 4.790053 4.200984 2.781140 13 H 5.714305 4.721738 8.213464 7.157898 2.903147 14 H 4.220001 2.880115 6.689408 5.367495 4.708301 15 H 1.099022 2.169464 2.787590 2.178904 5.432080 16 H 1.097676 2.151145 2.731072 2.164744 4.806889 17 H 2.180704 1.097468 4.183226 2.749702 5.409609 18 H 2.200058 1.095987 4.357490 2.946992 5.697828 19 H 3.500243 4.756646 1.096906 2.196435 8.524760 20 H 2.754442 4.183280 1.096786 2.178689 7.057638 21 H 2.808539 4.265412 1.097784 2.192085 7.583838 22 H 2.184904 2.846052 2.185799 1.101433 7.510841 23 H 2.170385 2.787178 2.171341 1.100781 7.038166 24 H 5.168721 5.118728 7.013632 6.580048 1.094658 25 H 6.001373 5.515679 8.093522 7.393480 1.094325 26 H 6.078349 5.694169 8.219426 7.591149 1.093085 11 12 13 14 15 11 I 0.000000 12 H 2.485355 0.000000 13 H 6.563031 4.279341 0.000000 14 H 6.731350 4.321989 2.770523 0.000000 15 H 4.225594 3.218688 5.692195 4.302014 0.000000 16 H 2.935826 2.099182 5.691055 4.683842 1.761045 17 H 5.128308 3.317641 5.180743 3.341683 3.078827 18 H 5.839800 3.933112 4.892716 2.559452 2.483106 19 H 5.504604 5.796919 9.211853 7.540102 3.804461 20 H 3.730529 4.346923 8.163207 6.959875 3.103283 21 H 4.841484 5.056265 8.263666 6.801538 2.610290 22 H 5.847966 5.023900 7.450784 5.346995 2.534917 23 H 5.000355 4.365930 7.402835 5.607849 3.082882 24 H 3.442733 2.454709 3.885202 5.362165 5.198592 25 H 4.789537 3.304296 3.256642 5.161522 6.218716 26 H 5.163053 3.695659 2.756355 4.978367 5.976761 16 17 18 19 20 16 H 0.000000 17 H 2.570568 0.000000 18 H 3.072721 1.775918 0.000000 19 H 3.738430 4.858367 5.096314 0.000000 20 H 2.490545 4.374872 4.835122 1.783785 0.000000 21 H 3.099773 4.756927 4.555377 1.776222 1.770789 22 H 3.082738 3.076203 2.794512 2.540888 3.090876 23 H 2.521351 2.510789 3.286692 2.508643 2.526697 24 H 4.448332 5.551475 5.912805 8.057151 6.476865 25 H 5.383533 5.724024 6.256433 9.092870 7.615984 26 H 5.609355 6.210200 6.249014 9.289275 7.850209 21 22 23 24 25 21 H 0.000000 22 H 2.541094 0.000000 23 H 3.089830 1.768418 0.000000 24 H 7.090413 7.352353 6.817173 0.000000 25 H 8.314326 8.103780 7.444595 1.780390 0.000000 26 H 8.205941 8.187798 7.890325 1.788836 1.786881 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.553886 -0.303973 -0.203076 2 7 0 2.496726 -1.252016 0.057351 3 6 0 3.744943 -0.630933 0.219237 4 6 0 3.536830 0.724297 0.068869 5 7 0 2.164273 0.911899 -0.169662 6 6 0 0.074230 2.237904 0.235935 7 6 0 1.483596 2.228741 -0.387645 8 6 0 -2.198696 3.353752 0.397362 9 6 0 -0.771676 3.454178 -0.186077 10 6 0 2.192107 -2.698492 0.145701 11 53 0 -1.896154 -1.230682 -0.038280 12 1 0 0.480123 -0.554123 -0.307656 13 1 0 4.650699 -1.179050 0.419343 14 1 0 4.235008 1.543424 0.117464 15 1 0 0.159856 2.197710 1.330879 16 1 0 -0.439571 1.318102 -0.072065 17 1 0 1.423496 2.407022 -1.468867 18 1 0 2.130293 2.998185 0.049306 19 1 0 -2.823664 4.194115 0.071156 20 1 0 -2.669699 2.416992 0.075532 21 1 0 -2.175022 3.353158 1.494891 22 1 0 -0.291285 4.389912 0.140699 23 1 0 -0.832462 3.493629 -1.284471 24 1 0 1.129284 -2.819999 0.377904 25 1 0 2.404653 -3.193303 -0.806945 26 1 0 2.796148 -3.151656 0.936024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6045450 0.4164759 0.2506713 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 588.8765287786 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15681. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.705904009 A.U. after 12 cycles Convg = 0.9275D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15681. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003714043 0.004130149 0.006369987 2 7 -0.003038364 -0.000206374 -0.002174655 3 6 -0.001116140 -0.003039543 -0.001486875 4 6 0.002169859 -0.002973097 0.000505330 5 7 0.001456392 0.002015628 -0.003115366 6 6 0.002246857 0.004017242 -0.000261385 7 6 0.000503975 -0.000226980 -0.000319120 8 6 0.000156446 0.001096289 -0.000398413 9 6 -0.000170641 0.000098214 -0.000164658 10 6 -0.000157133 0.000393634 -0.000642533 11 53 0.002238402 0.002429565 -0.000334700 12 1 -0.003619165 -0.000966102 -0.000203052 13 1 0.000340211 -0.000324806 0.000208254 14 1 -0.000250921 -0.000439003 0.000441602 15 1 -0.000047287 -0.000240033 0.000089904 16 1 -0.002190503 -0.005126940 0.000882975 17 1 0.000484563 0.000029180 -0.000327026 18 1 0.000073648 0.000304098 0.000199816 19 1 -0.000230250 -0.000101838 -0.000218355 20 1 -0.000556060 -0.000836082 0.000364048 21 1 -0.000052276 -0.000177966 0.000279243 22 1 -0.000336078 -0.000032703 0.000111084 23 1 -0.000023997 0.000040827 -0.000216411 24 1 -0.000676380 -0.000412758 0.000018168 25 1 -0.000486270 0.000590955 -0.000196255 26 1 -0.000432933 -0.000041557 0.000588395 ------------------------------------------------------------------- Cartesian Forces: Max 0.006369987 RMS 0.001652808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004866740 RMS 0.000767395 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 ITU= 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00339 0.00380 0.00573 0.00591 Eigenvalues --- 0.00622 0.00686 0.00734 0.00752 0.00787 Eigenvalues --- 0.01296 0.01407 0.01908 0.02054 0.03197 Eigenvalues --- 0.03488 0.03833 0.04256 0.04623 0.04660 Eigenvalues --- 0.04692 0.05202 0.05952 0.06027 0.07228 Eigenvalues --- 0.07424 0.07446 0.07640 0.07939 0.08973 Eigenvalues --- 0.09209 0.11261 0.12195 0.12398 0.14148 Eigenvalues --- 0.15110 0.15988 0.16000 0.16048 0.16129 Eigenvalues --- 0.16515 0.18251 0.20258 0.20725 0.22772 Eigenvalues --- 0.23076 0.24799 0.26789 0.27573 0.27642 Eigenvalues --- 0.28078 0.30806 0.32929 0.34228 0.34977 Eigenvalues --- 0.35107 0.35889 0.36322 0.37099 0.37209 Eigenvalues --- 0.37223 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37234 Eigenvalues --- 0.40493 0.52380 RFO step: Lambda=-1.24122738D-03 EMin= 3.08976411D-03 Quartic linear search produced a step of -0.00292. Iteration 1 RMS(Cart)= 0.02737883 RMS(Int)= 0.00118993 Iteration 2 RMS(Cart)= 0.00086498 RMS(Int)= 0.00023268 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00023266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57416 -0.00487 0.00002 -0.02320 -0.02322 2.55095 R2 2.57172 -0.00280 0.00001 -0.01771 -0.01767 2.55405 R3 2.09281 0.00000 0.00000 0.00283 0.00298 2.09578 R4 2.65235 -0.00347 0.00000 -0.01343 -0.01329 2.63906 R5 2.79839 -0.00180 0.00000 -0.00470 -0.00471 2.79368 R6 2.60657 -0.00224 -0.00001 0.00039 0.00050 2.60707 R7 2.03606 -0.00003 0.00000 0.00029 0.00029 2.03635 R8 2.65640 -0.00341 0.00000 -0.01241 -0.01247 2.64392 R9 2.03598 0.00002 0.00000 0.00048 0.00048 2.03646 R10 2.83138 -0.00112 0.00000 -0.00383 -0.00378 2.82761 R11 2.91242 -0.00049 0.00000 0.00129 0.00124 2.91366 R12 2.91102 0.00028 0.00000 0.00372 0.00396 2.91498 R13 2.07685 0.00010 0.00000 0.00144 0.00144 2.07829 R14 2.07431 -0.00040 0.00000 0.00188 0.00202 2.07632 R15 2.07391 0.00017 0.00000 0.00200 0.00200 2.07591 R16 2.07112 0.00022 0.00000 0.00206 0.00206 2.07317 R17 2.91953 -0.00016 0.00000 0.00120 0.00121 2.92074 R18 2.07285 0.00030 0.00000 0.00254 0.00254 2.07539 R19 2.07262 0.00020 0.00000 0.00236 0.00199 2.07462 R20 2.07451 0.00029 0.00000 0.00227 0.00226 2.07678 R21 2.08141 0.00031 0.00000 0.00253 0.00253 2.08394 R22 2.08018 0.00022 0.00000 0.00209 0.00209 2.08226 R23 2.06860 0.00031 0.00000 0.00240 0.00240 2.07100 R24 2.06797 0.00021 0.00000 0.00236 0.00236 2.07033 R25 2.06563 0.00019 0.00000 0.00189 0.00188 2.06751 R26 4.69664 -0.00017 0.00000 -0.05714 -0.05701 4.63964 R27 5.54791 -0.00051 0.00001 -0.01041 -0.01025 5.53766 R28 7.04968 0.00075 -0.00007 0.10441 0.10398 7.15366 A1 1.88249 0.00064 -0.00001 0.01009 0.00999 1.89247 A2 2.13168 -0.00046 0.00001 -0.00091 -0.00066 2.13103 A3 2.26399 -0.00006 0.00001 -0.00813 -0.00831 2.25567 A4 1.90670 0.00015 0.00000 -0.00202 -0.00198 1.90472 A5 2.15178 -0.00011 0.00000 0.00077 0.00075 2.15253 A6 2.22470 -0.00004 0.00000 0.00124 0.00123 2.22593 A7 1.86295 -0.00010 0.00000 -0.00138 -0.00155 1.86140 A8 2.14590 -0.00036 0.00000 -0.00405 -0.00448 2.14142 A9 2.27433 0.00046 0.00000 0.00552 0.00506 2.27939 A10 1.87229 -0.00028 0.00000 -0.00270 -0.00282 1.86947 A11 2.27091 0.00055 -0.00001 0.00591 0.00578 2.27669 A12 2.13996 -0.00027 0.00000 -0.00339 -0.00351 2.13645 A13 1.89956 -0.00035 0.00000 -0.00295 -0.00300 1.89656 A14 2.18695 0.00032 0.00000 -0.00034 -0.00063 2.18631 A15 2.19638 0.00004 0.00000 0.00348 0.00380 2.20017 A16 1.97797 -0.00011 0.00000 -0.00307 -0.00320 1.97476 A17 1.90884 -0.00005 0.00000 0.00122 0.00141 1.91025 A18 1.88550 0.00002 0.00000 0.00400 0.00321 1.88871 A19 1.92261 0.00005 0.00000 0.00121 0.00108 1.92368 A20 1.90467 0.00033 0.00001 -0.00573 -0.00469 1.89998 A21 1.86019 -0.00023 -0.00001 0.00273 0.00255 1.86274 A22 1.94100 -0.00009 -0.00001 0.00546 0.00510 1.94609 A23 1.88703 -0.00040 0.00000 -0.00593 -0.00599 1.88103 A24 1.86603 0.00005 0.00000 -0.00180 -0.00151 1.86452 A25 1.92578 0.00060 0.00000 0.00022 0.00039 1.92617 A26 1.95423 -0.00030 0.00000 -0.00091 -0.00089 1.95334 A27 1.88709 0.00012 0.00000 0.00266 0.00260 1.88969 A28 1.94352 -0.00001 0.00000 0.00008 0.00010 1.94362 A29 1.91917 -0.00003 0.00000 0.00268 0.00235 1.92152 A30 1.93657 0.00007 0.00000 0.00031 0.00044 1.93701 A31 1.89906 -0.00009 0.00000 -0.00152 -0.00143 1.89763 A32 1.88601 -0.00002 0.00000 -0.00092 -0.00095 1.88506 A33 1.87775 0.00007 0.00000 -0.00075 -0.00064 1.87712 A34 1.93097 -0.00032 0.00000 0.00089 0.00140 1.93237 A35 1.92836 0.00019 0.00000 0.00292 0.00275 1.93111 A36 1.90920 0.00009 0.00000 -0.00133 -0.00147 1.90773 A37 1.92415 0.00000 0.00000 -0.00195 -0.00215 1.92200 A38 1.90514 0.00010 0.00000 -0.00054 -0.00066 1.90448 A39 1.86468 -0.00006 0.00000 -0.00006 0.00002 1.86471 A40 1.89738 -0.00081 0.00000 -0.00524 -0.00525 1.89212 A41 1.92813 -0.00068 0.00000 -0.00594 -0.00595 1.92218 A42 1.91178 -0.00056 0.00000 -0.00249 -0.00250 1.90928 A43 1.89974 0.00081 0.00000 0.00591 0.00590 1.90564 A44 1.91468 0.00055 0.00000 0.00255 0.00254 1.91722 A45 1.91201 0.00069 0.00000 0.00522 0.00521 1.91722 A46 0.77853 -0.00026 -0.00001 0.00976 0.00892 0.78746 A47 1.50614 -0.00041 0.00000 -0.00275 -0.00309 1.50306 A48 0.72928 -0.00012 0.00001 -0.01255 -0.01205 0.71723 A49 2.93273 -0.00102 0.00001 -0.00873 -0.00848 2.92425 A50 2.84552 0.00066 -0.00001 0.01799 0.01697 2.86249 A51 2.42650 -0.00010 0.00000 -0.00557 -0.00599 2.42051 D1 -0.03266 0.00119 0.00002 0.01557 0.01566 -0.01700 D2 3.10764 0.00096 0.00004 0.01309 0.01323 3.12087 D3 -3.07636 0.00001 -0.00005 0.00578 0.00563 -3.07073 D4 0.06394 -0.00021 -0.00003 0.00329 0.00320 0.06714 D5 0.03857 -0.00134 -0.00012 -0.02631 -0.02653 0.01205 D6 -3.12819 -0.00097 -0.00006 -0.01835 -0.01858 3.13641 D7 3.07236 -0.00007 -0.00004 -0.01484 -0.01485 3.05751 D8 -0.09440 0.00030 0.00002 -0.00689 -0.00691 -0.10132 D9 1.16826 0.00047 0.00011 -0.06050 -0.06045 1.10781 D10 -1.85210 -0.00101 0.00002 -0.07387 -0.07399 -1.92608 D11 0.01397 -0.00058 0.00008 0.00121 0.00130 0.01527 D12 -3.12563 -0.00053 0.00007 -0.04370 -0.04347 3.11409 D13 -3.12627 -0.00034 0.00006 0.00382 0.00386 -3.12240 D14 0.01733 -0.00029 0.00005 -0.04108 -0.04091 -0.02359 D15 -0.39659 0.00033 -0.00004 0.04618 0.04611 -0.35048 D16 1.68690 0.00041 -0.00004 0.04661 0.04655 1.73346 D17 -2.48856 0.00048 -0.00005 0.04772 0.04765 -2.44091 D18 2.74346 0.00006 -0.00002 0.04322 0.04322 2.78668 D19 -1.45623 0.00014 -0.00002 0.04366 0.04366 -1.41257 D20 0.65150 0.00021 -0.00002 0.04476 0.04476 0.69625 D21 0.00959 -0.00024 -0.00015 -0.01712 -0.01726 -0.00767 D22 -3.13914 0.00008 0.00003 -0.04640 -0.04655 3.09750 D23 -3.13420 -0.00029 -0.00014 0.03228 0.03235 -3.10185 D24 0.00025 0.00002 0.00004 0.00300 0.00307 0.00332 D25 -0.02992 0.00100 0.00017 0.02738 0.02745 -0.00247 D26 3.13702 0.00062 0.00011 0.01944 0.01951 -3.12665 D27 3.11816 0.00071 0.00001 0.05391 0.05381 -3.11122 D28 0.00191 0.00033 -0.00005 0.04597 0.04587 0.04778 D29 0.65365 0.00059 -0.00004 0.02407 0.02412 0.67776 D30 -1.46315 0.00017 -0.00004 0.02430 0.02442 -1.43874 D31 2.79187 0.00020 -0.00004 0.02509 0.02514 2.81701 D32 -2.51734 0.00102 0.00003 0.03326 0.03331 -2.48403 D33 1.64905 0.00059 0.00003 0.03348 0.03361 1.68266 D34 -0.37911 0.00063 0.00003 0.03427 0.03433 -0.34478 D35 -2.94761 -0.00006 0.00001 -0.00739 -0.00738 -2.95499 D36 -0.85365 -0.00022 0.00002 -0.01112 -0.01132 -0.86497 D37 1.24913 0.00014 0.00002 -0.00821 -0.00834 1.24078 D38 1.18313 0.00000 0.00001 -0.00771 -0.00756 1.17556 D39 -3.00609 -0.00017 0.00002 -0.01145 -0.01151 -3.01760 D40 -0.90332 0.00020 0.00002 -0.00854 -0.00853 -0.91185 D41 -0.83499 0.00029 0.00002 -0.01378 -0.01311 -0.84809 D42 1.25898 0.00012 0.00002 -0.01752 -0.01705 1.24192 D43 -2.92143 0.00049 0.00003 -0.01461 -0.01407 -2.93551 D44 3.07652 0.00010 0.00000 0.00069 0.00063 3.07715 D45 -1.07083 0.00002 0.00000 0.00082 0.00075 -1.07009 D46 0.97719 0.00011 0.00000 0.00166 0.00150 0.97870 D47 -1.06180 -0.00001 0.00000 0.00099 0.00097 -1.06083 D48 1.07403 -0.00010 0.00000 0.00112 0.00109 1.07512 D49 3.12205 0.00000 0.00000 0.00197 0.00185 3.12391 D50 0.97474 -0.00007 0.00000 0.00164 0.00192 0.97666 D51 3.11057 -0.00016 0.00000 0.00177 0.00204 3.11261 D52 -1.12459 -0.00006 0.00000 0.00262 0.00280 -1.12179 D53 2.17290 -0.00076 0.00008 -0.11610 -0.11605 2.05685 D54 -1.95267 -0.00069 0.00009 -0.12089 -0.12087 -2.07354 D55 0.12317 -0.00059 0.00009 -0.12096 -0.12067 0.00250 D56 -3.10200 0.00003 -0.00001 0.00858 0.00858 -3.09342 D57 1.04290 0.00000 0.00000 0.00561 0.00561 1.04851 D58 -1.00024 0.00001 0.00000 0.00713 0.00722 -0.99303 D59 -0.99567 -0.00011 -0.00001 0.00851 0.00842 -0.98724 D60 -3.13396 -0.00013 0.00000 0.00554 0.00546 -3.12850 D61 1.10609 -0.00012 0.00000 0.00706 0.00706 1.11315 D62 1.07960 0.00001 -0.00001 0.00948 0.00942 1.08902 D63 -1.05869 -0.00002 0.00000 0.00651 0.00646 -1.05223 D64 -3.10183 -0.00001 0.00000 0.00803 0.00806 -3.09377 D65 0.87037 -0.00016 0.00004 -0.05025 -0.05007 0.82030 D66 3.00329 -0.00025 0.00004 -0.04944 -0.04939 2.95390 D67 -1.24062 -0.00027 0.00004 -0.05174 -0.05161 -1.29223 D68 1.71149 0.00005 -0.00002 0.06485 0.06461 1.77610 D69 1.76786 0.00055 -0.00002 0.06342 0.06330 1.83116 D70 -1.74610 -0.00008 -0.00008 0.11157 0.11182 -1.63428 D71 1.47997 0.00069 -0.00008 0.11061 0.11098 1.59094 D72 -0.53615 0.00006 -0.00003 0.04823 0.04849 -0.48766 D73 -0.47674 0.00059 -0.00003 0.04815 0.04844 -0.42830 Item Value Threshold Converged? Maximum Force 0.004867 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.131864 0.001800 NO RMS Displacement 0.027937 0.001200 NO Predicted change in Energy=-7.160987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745480 0.748794 -0.299264 2 7 0 1.716734 1.650811 -0.043792 3 6 0 1.131721 2.844506 0.384171 4 6 0 -0.231498 2.633141 0.400190 5 7 0 -0.449420 1.319056 -0.027806 6 6 0 -1.726204 -0.826629 0.243043 7 6 0 -1.780171 0.653408 -0.185735 8 6 0 -2.841602 -3.109320 0.227289 9 6 0 -2.992834 -1.616881 -0.145007 10 6 0 3.157377 1.360980 -0.205258 11 53 0 1.697420 -2.637517 -0.749073 12 1 0 0.973930 -0.296729 -0.590234 13 1 0 1.711139 3.706468 0.671388 14 1 0 -1.036249 3.283310 0.701824 15 1 0 -1.557696 -0.887617 1.328130 16 1 0 -0.855479 -1.292286 -0.238869 17 1 0 -2.072826 0.735084 -1.241406 18 1 0 -2.496021 1.227990 0.415088 19 1 0 -3.717850 -3.691190 -0.088578 20 1 0 -1.948000 -3.529153 -0.252781 21 1 0 -2.724224 -3.234179 1.312828 22 1 0 -3.882848 -1.191248 0.347760 23 1 0 -3.157460 -1.530748 -1.231116 24 1 0 3.294877 0.273753 -0.195897 25 1 0 3.517957 1.761280 -1.159210 26 1 0 3.713748 1.812916 0.621314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.349902 0.000000 3 C 2.237917 1.396532 0.000000 4 C 2.234835 2.226590 1.379600 0.000000 5 N 1.351545 2.191470 2.235336 1.399103 0.000000 6 C 2.980818 4.251331 4.654555 3.772116 2.511474 7 C 2.530000 3.639135 3.688470 2.580899 1.496304 8 C 5.294286 6.596270 7.159606 6.310183 5.039656 9 C 4.426647 5.733070 6.098848 5.097539 3.886183 10 C 2.490152 1.478352 2.579062 3.670073 3.611403 11 I 3.546212 4.345981 5.626440 5.728993 4.558905 12 H 1.109041 2.154824 3.292676 3.319358 2.225537 13 H 3.259218 2.176520 1.077589 2.235937 3.294939 14 H 3.255842 3.286322 2.234624 1.077649 2.176010 15 H 3.260502 4.364365 4.696037 3.874999 2.817134 16 H 2.594749 3.913586 4.631435 4.025758 2.651139 17 H 2.971644 4.078432 4.166687 3.112547 2.109336 18 H 3.353693 4.258715 3.971723 2.665096 2.095954 19 H 6.299140 7.620610 8.152125 7.238143 5.982382 20 H 5.055475 6.348699 7.107314 6.430134 5.079517 21 H 5.522840 6.739856 7.258176 6.439879 5.263457 22 H 5.060023 6.291736 6.436966 5.287823 4.269790 23 H 4.614932 5.940524 6.336329 5.344192 4.111304 24 H 2.595337 2.099990 3.409471 4.284548 3.891102 25 H 3.074290 2.121500 3.041303 4.153345 4.149182 26 H 3.284879 2.111091 2.790569 4.035669 4.242313 6 7 8 9 10 6 C 0.000000 7 C 1.541841 0.000000 8 C 2.540677 3.931330 0.000000 9 C 1.542540 2.574184 1.545591 0.000000 10 C 5.369914 4.988028 7.493894 6.833475 0.000000 11 I 3.998101 4.820910 4.666756 4.837879 4.291292 12 H 2.875043 2.941335 4.810126 4.204313 2.768329 13 H 5.705066 4.716469 8.208511 7.150658 2.891613 14 H 4.192627 2.873598 6.659595 5.343895 4.701558 15 H 1.099786 2.171644 2.792173 2.182104 5.444207 16 H 1.098743 2.154902 2.731960 2.163898 4.810818 17 H 2.182358 1.098527 4.186589 2.753224 5.368461 18 H 2.200836 1.097075 4.355107 2.941737 5.688886 19 H 3.504616 4.758106 1.098250 2.198088 8.532690 20 H 2.756568 4.186464 1.097840 2.181761 7.069692 21 H 2.817229 4.272032 1.098982 2.193875 7.616647 22 H 2.189755 2.847565 2.185797 1.102773 7.508960 23 H 2.171962 2.785729 2.172234 1.101886 7.020801 24 H 5.158950 5.089239 7.020018 6.566003 1.095928 25 H 6.013719 5.499562 8.129522 7.404794 1.095574 26 H 6.058330 5.672647 8.207087 7.571591 1.094082 11 12 13 14 15 11 I 0.000000 12 H 2.455189 0.000000 13 H 6.501080 4.261544 0.000000 14 H 6.680886 4.304290 2.779951 0.000000 15 H 4.239423 3.230852 5.676461 4.249800 0.000000 16 H 2.930401 2.112186 5.692419 4.674790 1.764186 17 H 5.082478 3.281980 5.177480 3.368099 3.082375 18 H 5.820856 3.921225 4.889656 2.537221 2.487949 19 H 5.556225 5.812644 9.207433 7.513945 3.812263 20 H 3.785553 4.370368 8.160736 6.939180 3.103116 21 H 4.915118 5.091818 8.261747 6.760195 2.620567 22 H 5.868060 5.026758 7.442114 5.315088 2.541584 23 H 5.002715 4.359119 7.399406 5.604547 3.085871 24 H 3.366506 2.422343 3.878653 5.349952 5.217174 25 H 4.778282 3.321325 3.224816 5.149836 6.242257 26 H 5.074435 3.664021 2.756536 4.973028 5.964947 16 17 18 19 20 16 H 0.000000 17 H 2.568510 0.000000 18 H 3.077471 1.779332 0.000000 19 H 3.737713 4.860764 5.093612 0.000000 20 H 2.489452 4.379119 4.834955 1.784822 0.000000 21 H 3.109810 4.764817 4.557298 1.777664 1.772192 22 H 3.085337 3.084216 2.789362 2.543093 3.093556 23 H 2.518041 2.512078 3.279958 2.507377 2.532500 24 H 4.436190 5.488001 5.900709 8.056714 6.477121 25 H 5.412784 5.684777 6.239450 9.123189 7.660743 26 H 5.591067 6.173806 6.240665 9.275116 7.833079 21 22 23 24 25 21 H 0.000000 22 H 2.539159 0.000000 23 H 3.092089 1.770395 0.000000 24 H 7.128213 7.345852 6.779421 0.000000 25 H 8.368417 8.109272 7.443373 1.786189 0.000000 26 H 8.209680 8.173623 7.862892 1.792292 1.792000 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.548042 -0.281422 -0.198185 2 7 0 2.489805 -1.215760 0.051476 3 6 0 3.724243 -0.586316 0.225444 4 6 0 3.499381 0.768364 0.092871 5 7 0 2.135221 0.935561 -0.169054 6 6 0 0.032833 2.248874 0.234279 7 6 0 1.436505 2.237759 -0.403574 8 6 0 -2.243589 3.365332 0.396953 9 6 0 -0.820930 3.457986 -0.199963 10 6 0 2.198999 -2.663481 0.122603 11 53 0 -1.855047 -1.265176 -0.034374 12 1 0 0.474966 -0.540236 -0.305402 13 1 0 4.625701 -1.127824 0.460691 14 1 0 4.175049 1.602097 0.191296 15 1 0 0.128158 2.224670 1.329658 16 1 0 -0.484827 1.325029 -0.058595 17 1 0 1.364189 2.388781 -1.489265 18 1 0 2.080840 3.023078 0.010769 19 1 0 -2.875746 4.195760 0.055015 20 1 0 -2.715329 2.418793 0.102374 21 1 0 -2.212095 3.392232 1.495154 22 1 0 -0.341606 4.402604 0.106721 23 1 0 -0.891458 3.478067 -1.299406 24 1 0 1.125927 -2.792459 0.304095 25 1 0 2.465045 -3.148456 -0.823071 26 1 0 2.770574 -3.109010 0.942250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989227 0.4242092 0.2525275 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 590.0524640969 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.706514854 A.U. after 13 cycles Convg = 0.1561D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003256241 -0.009793365 -0.001662681 2 7 0.003787886 0.002644994 -0.000945097 3 6 -0.001698306 0.002184233 0.003544658 4 6 0.001023897 0.002631701 0.001478538 5 7 -0.004450363 0.000792076 0.000282517 6 6 0.001687133 0.003216895 -0.000669677 7 6 -0.000378165 -0.000075321 -0.000258682 8 6 0.000178579 0.000500687 -0.000076262 9 6 -0.000322434 0.000285282 -0.000215348 10 6 0.000702695 0.000374205 -0.000709756 11 53 0.002598567 0.001043583 -0.000497086 12 1 -0.003672784 0.000495957 -0.000446845 13 1 -0.000452343 0.000314481 -0.000745746 14 1 0.000338268 0.000475332 -0.000940380 15 1 -0.000125812 -0.000178613 -0.000422454 16 1 -0.002271026 -0.004214168 0.001387982 17 1 0.000038312 -0.000204048 0.000577086 18 1 0.000185531 -0.000207361 -0.000455874 19 1 0.000436379 0.000405329 0.000022531 20 1 -0.001107160 -0.000391644 0.000478318 21 1 -0.000145762 -0.000009775 -0.000420090 22 1 0.000486197 -0.000148079 -0.000259135 23 1 0.000074595 0.000026897 0.000493890 24 1 -0.000028387 0.000342881 -0.000096465 25 1 -0.000011413 -0.000045825 0.000813580 26 1 -0.000130323 -0.000466332 -0.000257520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009793365 RMS 0.001795980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006019687 RMS 0.000874306 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 7 9 10 DE= -6.11D-04 DEPred=-7.16D-04 R= 8.53D-01 SS= 1.41D+00 RLast= 3.85D-01 DXNew= 2.0182D+00 1.1543D+00 Trust test= 8.53D-01 RLast= 3.85D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00216 0.00312 0.00386 0.00572 0.00580 Eigenvalues --- 0.00596 0.00688 0.00733 0.00748 0.00872 Eigenvalues --- 0.01366 0.01402 0.01901 0.02063 0.03225 Eigenvalues --- 0.03477 0.03757 0.04143 0.04504 0.04657 Eigenvalues --- 0.04930 0.05205 0.05953 0.05975 0.07193 Eigenvalues --- 0.07470 0.07486 0.07684 0.07954 0.08923 Eigenvalues --- 0.09280 0.11290 0.12222 0.12323 0.14152 Eigenvalues --- 0.15712 0.15974 0.15990 0.16034 0.16110 Eigenvalues --- 0.16574 0.18234 0.20159 0.21353 0.22934 Eigenvalues --- 0.23823 0.24837 0.27228 0.27600 0.28080 Eigenvalues --- 0.30076 0.32872 0.33926 0.34666 0.35037 Eigenvalues --- 0.35892 0.36275 0.36959 0.37114 0.37221 Eigenvalues --- 0.37226 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37790 Eigenvalues --- 0.44296 0.57014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.20577301D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98388 0.01612 Iteration 1 RMS(Cart)= 0.04090324 RMS(Int)= 0.00239233 Iteration 2 RMS(Cart)= 0.00216799 RMS(Int)= 0.00044208 Iteration 3 RMS(Cart)= 0.00001132 RMS(Int)= 0.00044190 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55095 0.00602 0.00037 0.00420 0.00452 2.55547 R2 2.55405 0.00464 0.00028 0.00355 0.00407 2.55812 R3 2.09578 -0.00112 -0.00005 0.00060 0.00087 2.09666 R4 2.63906 0.00359 0.00021 0.00360 0.00395 2.64302 R5 2.79368 0.00049 0.00008 -0.00174 -0.00166 2.79202 R6 2.60707 -0.00079 -0.00001 -0.00323 -0.00310 2.60396 R7 2.03635 -0.00019 0.00000 -0.00043 -0.00044 2.03591 R8 2.64392 0.00315 0.00020 0.00248 0.00262 2.64654 R9 2.03646 -0.00023 -0.00001 -0.00042 -0.00042 2.03604 R10 2.82761 -0.00035 0.00006 -0.00637 -0.00615 2.82145 R11 2.91366 -0.00039 -0.00002 0.00112 0.00095 2.91461 R12 2.91498 -0.00067 -0.00006 0.00164 0.00200 2.91698 R13 2.07829 -0.00042 -0.00002 -0.00111 -0.00113 2.07716 R14 2.07632 0.00018 -0.00003 0.00097 0.00114 2.07746 R15 2.07591 -0.00058 -0.00003 -0.00078 -0.00081 2.07510 R16 2.07317 -0.00048 -0.00003 -0.00055 -0.00058 2.07259 R17 2.92074 -0.00058 -0.00002 0.00005 0.00008 2.92082 R18 2.07539 -0.00057 -0.00004 -0.00050 -0.00054 2.07486 R19 2.07462 -0.00045 -0.00003 0.00020 -0.00048 2.07413 R20 2.07678 -0.00043 -0.00004 -0.00042 -0.00045 2.07632 R21 2.08394 -0.00057 -0.00004 -0.00074 -0.00078 2.08316 R22 2.08226 -0.00050 -0.00003 -0.00091 -0.00094 2.08132 R23 2.07100 -0.00035 -0.00004 0.00024 0.00020 2.07120 R24 2.07033 -0.00073 -0.00004 -0.00062 -0.00066 2.06968 R25 2.06751 -0.00045 -0.00003 -0.00032 -0.00035 2.06717 R26 4.63964 0.00009 0.00092 -0.02888 -0.02765 4.61199 R27 5.53766 0.00069 0.00017 0.02672 0.02709 5.56474 R28 7.15366 0.00069 -0.00168 0.17578 0.17346 7.32711 A1 1.89247 -0.00253 -0.00016 -0.00321 -0.00341 1.88907 A2 2.13103 0.00242 0.00001 0.01545 0.01598 2.14701 A3 2.25567 0.00016 0.00013 -0.01140 -0.01178 2.24389 A4 1.90472 0.00029 0.00003 0.00054 0.00043 1.90514 A5 2.15253 0.00013 -0.00001 0.00186 0.00183 2.15436 A6 2.22593 -0.00042 -0.00002 -0.00246 -0.00249 2.22344 A7 1.86140 0.00066 0.00002 0.00119 0.00120 1.86260 A8 2.14142 0.00008 0.00007 0.00140 0.00132 2.14273 A9 2.27939 -0.00069 -0.00008 -0.00147 -0.00171 2.27769 A10 1.86947 0.00081 0.00005 0.00006 0.00001 1.86948 A11 2.27669 -0.00078 -0.00009 -0.00113 -0.00117 2.27552 A12 2.13645 -0.00002 0.00006 0.00107 0.00118 2.13763 A13 1.89656 0.00079 0.00005 0.00183 0.00189 1.89845 A14 2.18631 -0.00099 0.00001 -0.00585 -0.00656 2.17975 A15 2.20017 0.00020 -0.00006 0.00429 0.00481 2.20498 A16 1.97476 -0.00078 0.00005 -0.00772 -0.00764 1.96712 A17 1.91025 0.00000 -0.00002 0.00101 0.00125 1.91150 A18 1.88871 0.00088 -0.00005 0.01161 0.00984 1.89855 A19 1.92368 0.00020 -0.00002 -0.00040 -0.00074 1.92295 A20 1.89998 0.00004 0.00008 -0.00740 -0.00548 1.89450 A21 1.86274 -0.00030 -0.00004 0.00374 0.00352 1.86626 A22 1.94609 -0.00032 -0.00008 0.00239 0.00140 1.94749 A23 1.88103 0.00030 0.00010 0.00192 0.00200 1.88303 A24 1.86452 0.00007 0.00002 0.00059 0.00122 1.86574 A25 1.92617 0.00013 -0.00001 -0.00193 -0.00166 1.92451 A26 1.95334 -0.00006 0.00001 -0.00322 -0.00303 1.95031 A27 1.88969 -0.00010 -0.00004 0.00047 0.00031 1.89000 A28 1.94362 -0.00012 0.00000 -0.00231 -0.00230 1.94132 A29 1.92152 0.00019 -0.00004 0.00471 0.00422 1.92574 A30 1.93701 -0.00004 -0.00001 -0.00047 -0.00029 1.93673 A31 1.89763 -0.00014 0.00002 -0.00214 -0.00192 1.89571 A32 1.88506 0.00005 0.00002 -0.00050 -0.00053 1.88453 A33 1.87712 0.00006 0.00001 0.00067 0.00079 1.87790 A34 1.93237 -0.00014 -0.00002 0.00103 0.00185 1.93422 A35 1.93111 -0.00007 -0.00004 0.00119 0.00093 1.93204 A36 1.90773 0.00008 0.00002 -0.00150 -0.00175 1.90598 A37 1.92200 0.00005 0.00003 -0.00214 -0.00250 1.91950 A38 1.90448 0.00012 0.00001 0.00049 0.00039 1.90487 A39 1.86471 -0.00003 0.00000 0.00090 0.00104 1.86574 A40 1.89212 -0.00003 0.00008 -0.00295 -0.00287 1.88926 A41 1.92218 0.00024 0.00010 -0.00115 -0.00106 1.92112 A42 1.90928 0.00014 0.00004 -0.00036 -0.00032 1.90896 A43 1.90564 -0.00002 -0.00010 0.00343 0.00334 1.90898 A44 1.91722 -0.00015 -0.00004 -0.00043 -0.00048 1.91675 A45 1.91722 -0.00018 -0.00008 0.00141 0.00133 1.91855 A46 0.78746 -0.00016 -0.00014 0.00898 0.00701 0.79447 A47 1.50306 -0.00045 0.00005 -0.01099 -0.01178 1.49128 A48 0.71723 -0.00026 0.00019 -0.02078 -0.01949 0.69774 A49 2.92425 -0.00123 0.00014 -0.01641 -0.01564 2.90861 A50 2.86249 0.00060 -0.00027 0.02301 0.02062 2.88311 A51 2.42051 0.00005 0.00010 -0.00763 -0.00856 2.41195 D1 -0.01700 0.00059 -0.00025 0.02076 0.02050 0.00349 D2 3.12087 0.00047 -0.00021 0.00232 0.00208 3.12295 D3 -3.07073 0.00012 -0.00009 0.01228 0.01209 -3.05864 D4 0.06714 0.00001 -0.00005 -0.00615 -0.00633 0.06082 D5 0.01205 -0.00023 0.00043 -0.01082 -0.01040 0.00165 D6 3.13641 -0.00035 0.00030 0.00505 0.00525 -3.14153 D7 3.05751 0.00042 0.00024 0.00029 0.00050 3.05801 D8 -0.10132 0.00029 0.00011 0.01616 0.01614 -0.08517 D9 1.10781 -0.00008 0.00097 -0.09242 -0.09161 1.01620 D10 -1.92608 -0.00055 0.00119 -0.10371 -0.10274 -2.02882 D11 0.01527 -0.00069 -0.00002 -0.02249 -0.02256 -0.00729 D12 3.11409 0.00027 0.00070 0.00189 0.00261 3.11669 D13 -3.12240 -0.00057 -0.00006 -0.00308 -0.00323 -3.12563 D14 -0.02359 0.00038 0.00066 0.02130 0.02194 -0.00164 D15 -0.35048 0.00021 -0.00074 0.07563 0.07488 -0.27560 D16 1.73346 0.00032 -0.00075 0.07733 0.07657 1.81003 D17 -2.44091 0.00033 -0.00077 0.07812 0.07734 -2.36356 D18 2.78668 0.00008 -0.00070 0.05367 0.05298 2.83967 D19 -1.41257 0.00018 -0.00070 0.05537 0.05468 -1.35789 D20 0.69625 0.00020 -0.00072 0.05616 0.05545 0.75171 D21 -0.00767 0.00055 0.00028 0.01546 0.01575 0.00808 D22 3.09750 0.00092 0.00075 0.01557 0.01633 3.11383 D23 -3.10185 -0.00054 -0.00052 -0.01167 -0.01219 -3.11404 D24 0.00332 -0.00017 -0.00005 -0.01156 -0.01161 -0.00829 D25 -0.00247 -0.00023 -0.00044 -0.00327 -0.00371 -0.00618 D26 -3.12665 -0.00009 -0.00031 -0.01918 -0.01950 3.13703 D27 -3.11122 -0.00054 -0.00087 -0.00332 -0.00418 -3.11540 D28 0.04778 -0.00040 -0.00074 -0.01923 -0.01996 0.02781 D29 0.67776 0.00044 -0.00039 0.03210 0.03173 0.70949 D30 -1.43874 0.00028 -0.00039 0.03176 0.03161 -1.40713 D31 2.81701 0.00022 -0.00041 0.02996 0.02964 2.84665 D32 -2.48403 0.00030 -0.00054 0.05065 0.05005 -2.43397 D33 1.68266 0.00014 -0.00054 0.05031 0.04993 1.73259 D34 -0.34478 0.00008 -0.00055 0.04851 0.04797 -0.29681 D35 -2.95499 -0.00036 0.00012 -0.03131 -0.03114 -2.98613 D36 -0.86497 -0.00011 0.00018 -0.02862 -0.02882 -0.89380 D37 1.24078 -0.00019 0.00013 -0.03151 -0.03159 1.20919 D38 1.17556 -0.00006 0.00012 -0.02610 -0.02576 1.14980 D39 -3.01760 0.00019 0.00019 -0.02342 -0.02345 -3.04105 D40 -0.91185 0.00010 0.00014 -0.02630 -0.02621 -0.93806 D41 -0.84809 -0.00020 0.00021 -0.03751 -0.03615 -0.88424 D42 1.24192 0.00005 0.00027 -0.03482 -0.03383 1.20810 D43 -2.93551 -0.00003 0.00023 -0.03771 -0.03660 -2.97211 D44 3.07715 0.00045 -0.00001 0.01026 0.01011 3.08726 D45 -1.07009 0.00037 -0.00001 0.00907 0.00885 -1.06124 D46 0.97870 0.00034 -0.00002 0.00997 0.00960 0.98830 D47 -1.06083 0.00004 -0.00002 0.00575 0.00575 -1.05507 D48 1.07512 -0.00005 -0.00002 0.00456 0.00449 1.07961 D49 3.12391 -0.00008 -0.00003 0.00545 0.00524 3.12914 D50 0.97666 -0.00019 -0.00003 0.00571 0.00638 0.98305 D51 3.11261 -0.00027 -0.00003 0.00452 0.00512 3.11773 D52 -1.12179 -0.00030 -0.00005 0.00542 0.00587 -1.11592 D53 2.05685 -0.00023 0.00187 -0.17309 -0.17140 1.88544 D54 -2.07354 -0.00061 0.00195 -0.17986 -0.17804 -2.25157 D55 0.00250 -0.00052 0.00195 -0.18219 -0.17988 -0.17738 D56 -3.09342 -0.00010 -0.00014 0.00928 0.00919 -3.08423 D57 1.04851 0.00004 -0.00009 0.00854 0.00848 1.05699 D58 -0.99303 -0.00002 -0.00012 0.00839 0.00843 -0.98460 D59 -0.98724 -0.00023 -0.00014 0.00824 0.00809 -0.97915 D60 -3.12850 -0.00008 -0.00009 0.00750 0.00737 -3.12112 D61 1.11315 -0.00014 -0.00011 0.00734 0.00733 1.12048 D62 1.08902 -0.00006 -0.00015 0.01179 0.01160 1.10062 D63 -1.05223 0.00009 -0.00010 0.01105 0.01089 -1.04135 D64 -3.09377 0.00003 -0.00013 0.01090 0.01084 -3.08293 D65 0.82030 -0.00012 0.00081 -0.06950 -0.06847 0.75183 D66 2.95390 -0.00023 0.00080 -0.07077 -0.06990 2.88400 D67 -1.29223 -0.00022 0.00083 -0.07212 -0.07111 -1.36334 D68 1.77610 -0.00029 -0.00104 0.06664 0.06496 1.84106 D69 1.83116 0.00030 -0.00102 0.05199 0.05089 1.88205 D70 -1.63428 -0.00024 -0.00180 0.18457 0.18324 -1.45104 D71 1.59094 0.00067 -0.00179 0.16424 0.16323 1.75417 D72 -0.48766 -0.00014 -0.00078 0.08439 0.08403 -0.40363 D73 -0.42830 0.00050 -0.00078 0.07055 0.07019 -0.35812 Item Value Threshold Converged? Maximum Force 0.006020 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.189657 0.001800 NO RMS Displacement 0.042257 0.001200 NO Predicted change in Energy=-5.142693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754361 0.748948 -0.322385 2 7 0 1.720391 1.653768 -0.045276 3 6 0 1.126434 2.831100 0.420831 4 6 0 -0.235102 2.619257 0.410423 5 7 0 -0.445562 1.313935 -0.051329 6 6 0 -1.715366 -0.833128 0.231346 7 6 0 -1.766045 0.639204 -0.225271 8 6 0 -2.865551 -3.101045 0.270288 9 6 0 -2.993977 -1.615567 -0.136944 10 6 0 3.163468 1.377152 -0.199997 11 53 0 1.731340 -2.604699 -0.827540 12 1 0 0.973541 -0.292766 -0.635095 13 1 0 1.698469 3.690852 0.727920 14 1 0 -1.043991 3.263056 0.713847 15 1 0 -1.544240 -0.875513 1.316302 16 1 0 -0.855562 -1.322830 -0.247707 17 1 0 -2.038013 0.698872 -1.287481 18 1 0 -2.498233 1.218215 0.350528 19 1 0 -3.747536 -3.676253 -0.040790 20 1 0 -1.975410 -3.547515 -0.191237 21 1 0 -2.761354 -3.202547 1.359359 22 1 0 -3.877689 -1.167569 0.346330 23 1 0 -3.157040 -1.552001 -1.224339 24 1 0 3.297937 0.292643 -0.283921 25 1 0 3.544100 1.861642 -1.105485 26 1 0 3.700630 1.750791 0.676623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.352296 0.000000 3 C 2.241911 1.398624 0.000000 4 C 2.239218 2.227955 1.377957 0.000000 5 N 1.353697 2.192459 2.235150 1.400491 0.000000 6 C 2.984817 4.250365 4.640937 3.760614 2.510416 7 C 2.524662 3.635516 3.686230 2.582344 1.493048 8 C 5.317656 6.613524 7.151849 6.297679 5.044981 9 C 4.435690 5.737788 6.087835 5.083771 3.883777 10 C 2.492673 1.477473 2.578546 3.669567 3.612644 11 I 3.529394 4.329735 5.610014 5.717444 4.549406 12 H 1.109503 2.166719 3.301045 3.321717 2.221739 13 H 3.263323 2.178995 1.077359 2.233342 3.294516 14 H 3.260151 3.287534 2.232306 1.077425 2.177771 15 H 3.256952 4.348445 4.655464 3.840296 2.805564 16 H 2.624822 3.941655 4.650847 4.044521 2.675666 17 H 2.954872 4.071916 4.180724 3.133886 2.107670 18 H 3.354458 4.259478 3.967940 2.662380 2.093827 19 H 6.318922 7.635926 8.143360 7.223173 5.983738 20 H 5.091998 6.382288 7.119184 6.435817 5.098402 21 H 5.550029 6.755948 7.238827 6.416839 5.267973 22 H 5.057282 6.281067 6.405946 5.254769 4.253879 23 H 4.626764 5.954534 6.345574 5.348791 4.116024 24 H 2.584468 2.097204 3.414069 4.286912 3.887277 25 H 3.103866 2.119710 3.019040 4.141778 4.162767 26 H 3.268365 2.109952 2.803388 4.039193 4.232218 6 7 8 9 10 6 C 0.000000 7 C 1.542346 0.000000 8 C 2.543204 3.929880 0.000000 9 C 1.543597 2.568970 1.545631 0.000000 10 C 5.373493 4.984507 7.524925 6.846493 0.000000 11 I 4.017398 4.808050 4.752157 4.876877 4.277843 12 H 2.876271 2.922645 4.841981 4.211787 2.788139 13 H 5.689223 4.714232 8.195705 7.136183 2.891446 14 H 4.178789 2.878872 6.634501 5.322335 4.700474 15 H 1.099186 2.172558 2.791595 2.182049 5.434720 16 H 1.099347 2.163113 2.733208 2.161199 4.841981 17 H 2.181275 1.098097 4.189371 2.755762 5.357060 18 H 2.198885 1.096767 4.335593 2.917826 5.690624 19 H 3.505300 4.752211 1.097967 2.196252 8.562957 20 H 2.759365 4.192088 1.097585 2.184685 7.117618 21 H 2.825004 4.273259 1.098743 2.193523 7.649101 22 H 2.191052 2.837287 2.183697 1.102362 7.506795 23 H 2.171226 2.781076 2.172190 1.101389 7.041167 24 H 5.163920 5.076166 7.057823 6.576553 1.096032 25 H 6.058952 5.519672 8.222205 7.468300 1.095225 26 H 6.017303 5.650980 8.174360 7.537375 1.093898 11 12 13 14 15 11 I 0.000000 12 H 2.440559 0.000000 13 H 6.484944 4.272300 0.000000 14 H 6.671498 4.305107 2.775662 0.000000 15 H 4.279670 3.238328 5.631433 4.212001 0.000000 16 H 2.944734 2.134646 5.710685 4.689396 1.766492 17 H 5.033205 3.237037 5.193754 3.401240 3.082561 18 H 5.821667 3.912509 4.885557 2.535388 2.495299 19 H 5.637844 5.838642 9.193700 7.485495 3.813182 20 H 3.877342 4.414375 8.169222 6.933296 3.098092 21 H 5.032320 5.137520 8.234542 6.720866 2.626463 22 H 5.908005 5.026222 7.405633 5.272129 2.543840 23 H 5.016162 4.358277 7.407752 5.604134 3.084415 24 H 3.338314 2.422570 3.889723 5.354553 5.231824 25 H 4.828205 3.386816 3.180210 5.130742 6.264845 26 H 5.011078 3.651541 2.788389 4.979936 5.900452 16 17 18 19 20 16 H 0.000000 17 H 2.562537 0.000000 18 H 3.084341 1.778930 0.000000 19 H 3.734291 4.859879 5.066528 0.000000 20 H 2.491280 4.386054 4.824835 1.783154 0.000000 21 H 3.122185 4.769701 4.542038 1.776900 1.772303 22 H 3.083867 3.088259 2.755881 2.541711 3.093830 23 H 2.510604 2.514485 3.253971 2.502382 2.538823 24 H 4.456749 5.444678 5.903795 8.090114 6.524078 25 H 5.498515 5.704835 6.248501 9.217908 7.782019 26 H 5.573187 6.155994 6.230239 9.243520 7.812980 21 22 23 24 25 21 H 0.000000 22 H 2.532502 0.000000 23 H 3.091337 1.770346 0.000000 24 H 7.185522 7.349765 6.778925 0.000000 25 H 8.454597 8.146585 7.521460 1.788106 0.000000 26 H 8.170613 8.127536 7.845364 1.791927 1.792400 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530472 -0.300118 -0.205151 2 7 0 2.467734 -1.236980 0.064168 3 6 0 3.703204 -0.609191 0.252968 4 6 0 3.491932 0.741537 0.080731 5 7 0 2.130482 0.913325 -0.199123 6 6 0 0.053461 2.257343 0.227244 7 6 0 1.436485 2.210507 -0.453843 8 6 0 -2.180933 3.451181 0.451126 9 6 0 -0.777240 3.487983 -0.194838 10 6 0 2.170787 -2.680988 0.162103 11 53 0 -1.860632 -1.264549 -0.041113 12 1 0 0.452785 -0.538291 -0.318563 13 1 0 4.600513 -1.150879 0.502190 14 1 0 4.174955 1.570808 0.162169 15 1 0 0.180955 2.242279 1.318907 16 1 0 -0.504744 1.349457 -0.042408 17 1 0 1.329583 2.328210 -1.540367 18 1 0 2.098041 3.003797 -0.085154 19 1 0 -2.797897 4.292796 0.109702 20 1 0 -2.693692 2.514795 0.196270 21 1 0 -2.111210 3.504241 1.546370 22 1 0 -0.259576 4.421046 0.081963 23 1 0 -0.884191 3.494255 -1.291004 24 1 0 1.086508 -2.802037 0.266842 25 1 0 2.508152 -3.196380 -0.743477 26 1 0 2.676805 -3.096941 1.038197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5901426 0.4265743 0.2522626 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 589.8665806591 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15686. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.707327048 A.U. after 12 cycles Convg = 0.3294D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15686. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322332 -0.005102998 -0.002343214 2 7 0.001831861 0.000939658 0.001445989 3 6 -0.000516551 0.001769465 0.000128694 4 6 0.000000684 0.000694831 0.001939789 5 7 -0.001796437 0.000783701 0.000921941 6 6 0.000172727 0.002092217 -0.001340805 7 6 -0.000624749 -0.000671645 -0.000235742 8 6 -0.000203548 0.000699374 -0.000055760 9 6 0.000403976 -0.000077293 0.000052868 10 6 0.000484182 -0.000024258 -0.000573522 11 53 0.002456320 0.000511341 -0.000537511 12 1 -0.001944216 0.001123851 -0.000330106 13 1 -0.000083038 0.000226555 -0.000521520 14 1 0.000107898 0.000350059 -0.000610500 15 1 0.000037943 -0.000068625 -0.000025130 16 1 -0.001836106 -0.002760397 0.001585472 17 1 -0.000142641 -0.000121431 0.000381934 18 1 0.000015101 -0.000194356 -0.000361674 19 1 0.000309134 0.000163407 0.000048315 20 1 -0.000854500 -0.000212005 0.000205646 21 1 -0.000066499 -0.000025707 -0.000234779 22 1 0.000312092 0.000087370 -0.000209958 23 1 -0.000051396 0.000015480 0.000256280 24 1 0.000310588 0.000365369 0.000070670 25 1 0.000112757 -0.000121779 0.000593436 26 1 0.000242086 -0.000442186 -0.000250811 ------------------------------------------------------------------- Cartesian Forces: Max 0.005102998 RMS 0.001067697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003304022 RMS 0.000515574 Search for a local minimum. Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -8.12D-04 DEPred=-5.14D-04 R= 1.58D+00 SS= 1.41D+00 RLast= 5.38D-01 DXNew= 2.0182D+00 1.6146D+00 Trust test= 1.58D+00 RLast= 5.38D-01 DXMaxT set to 1.61D+00 ITU= 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00088 0.00315 0.00391 0.00550 0.00577 Eigenvalues --- 0.00600 0.00684 0.00734 0.00743 0.00881 Eigenvalues --- 0.01304 0.01416 0.01909 0.02067 0.03272 Eigenvalues --- 0.03516 0.03784 0.04310 0.04636 0.04674 Eigenvalues --- 0.05210 0.05474 0.05929 0.06073 0.07328 Eigenvalues --- 0.07488 0.07550 0.07708 0.07968 0.08889 Eigenvalues --- 0.09273 0.11312 0.12268 0.12352 0.14311 Eigenvalues --- 0.15675 0.15985 0.15992 0.16058 0.16253 Eigenvalues --- 0.16582 0.18230 0.19855 0.21336 0.22940 Eigenvalues --- 0.23888 0.24870 0.27145 0.27625 0.28110 Eigenvalues --- 0.30108 0.32909 0.33567 0.34975 0.35091 Eigenvalues --- 0.35828 0.36312 0.36913 0.37114 0.37225 Eigenvalues --- 0.37228 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37237 0.37733 Eigenvalues --- 0.42731 0.54668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.17461550D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.34078 -1.28881 -0.05197 Iteration 1 RMS(Cart)= 0.07367136 RMS(Int)= 0.03822315 Iteration 2 RMS(Cart)= 0.02434222 RMS(Int)= 0.00455787 Iteration 3 RMS(Cart)= 0.00519152 RMS(Int)= 0.00248025 Iteration 4 RMS(Cart)= 0.00001150 RMS(Int)= 0.00248023 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00248023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55547 0.00330 0.00486 -0.00239 0.00217 2.55763 R2 2.55812 0.00256 0.00453 -0.00058 0.00508 2.56320 R3 2.09666 -0.00124 0.00133 -0.00482 -0.00178 2.09487 R4 2.64302 0.00188 0.00461 0.00096 0.00635 2.64936 R5 2.79202 0.00117 -0.00247 0.00629 0.00382 2.79584 R6 2.60396 0.00044 -0.00414 0.00251 -0.00083 2.60313 R7 2.03591 -0.00001 -0.00057 0.00054 -0.00003 2.03588 R8 2.64654 0.00162 0.00287 0.00026 0.00281 2.64936 R9 2.03604 -0.00004 -0.00054 0.00054 0.00000 2.03603 R10 2.82145 0.00084 -0.00845 0.00551 -0.00227 2.81918 R11 2.91461 -0.00050 0.00134 -0.00140 -0.00074 2.91387 R12 2.91698 -0.00091 0.00288 -0.00139 0.00344 2.92041 R13 2.07716 -0.00001 -0.00145 0.00130 -0.00014 2.07702 R14 2.07746 0.00010 0.00163 0.00056 0.00327 2.08074 R15 2.07510 -0.00034 -0.00099 0.00012 -0.00087 2.07423 R16 2.07259 -0.00030 -0.00067 0.00015 -0.00052 2.07207 R17 2.92082 -0.00070 0.00017 -0.00174 -0.00101 2.91982 R18 2.07486 -0.00035 -0.00059 0.00040 -0.00019 2.07467 R19 2.07413 -0.00011 -0.00054 0.00163 -0.00224 2.07189 R20 2.07632 -0.00023 -0.00049 0.00059 0.00010 2.07642 R21 2.08316 -0.00031 -0.00091 0.00051 -0.00040 2.08276 R22 2.08132 -0.00025 -0.00115 0.00043 -0.00072 2.08060 R23 2.07120 -0.00034 0.00039 -0.00012 0.00027 2.07147 R24 2.06968 -0.00050 -0.00076 -0.00020 -0.00096 2.06872 R25 2.06717 -0.00024 -0.00037 0.00049 0.00012 2.06728 R26 4.61199 0.00019 -0.04003 0.00683 -0.03147 4.58052 R27 5.56474 0.00095 0.03578 0.08760 0.12453 5.68927 R28 7.32711 0.00075 0.23797 0.22773 0.46236 7.78948 A1 1.88907 -0.00093 -0.00405 0.00398 -0.00013 1.88894 A2 2.14701 0.00076 0.02139 0.00082 0.02505 2.17206 A3 2.24389 0.00017 -0.01623 -0.00595 -0.02505 2.21884 A4 1.90514 -0.00006 0.00047 -0.00207 -0.00208 1.90306 A5 2.15436 0.00003 0.00249 0.00149 0.00409 2.15846 A6 2.22344 0.00004 -0.00328 0.00094 -0.00223 2.22120 A7 1.86260 0.00035 0.00153 0.00037 0.00230 1.86490 A8 2.14273 -0.00010 0.00153 -0.00299 -0.00203 2.14070 A9 2.27769 -0.00025 -0.00203 0.00247 -0.00012 2.27756 A10 1.86948 0.00040 -0.00013 0.00000 -0.00079 1.86870 A11 2.27552 -0.00037 -0.00127 0.00193 0.00052 2.27604 A12 2.13763 -0.00001 0.00139 -0.00047 0.00078 2.13840 A13 1.89845 0.00025 0.00237 -0.00209 0.00068 1.89912 A14 2.17975 -0.00072 -0.00883 -0.00412 -0.01685 2.16291 A15 2.20498 0.00047 0.00665 0.00617 0.01616 2.22115 A16 1.96712 -0.00039 -0.01042 -0.00375 -0.01350 1.95362 A17 1.91150 -0.00011 0.00174 -0.00154 0.00179 1.91329 A18 1.89855 0.00039 0.01336 0.00470 0.00837 1.90692 A19 1.92295 0.00017 -0.00093 0.00189 -0.00069 1.92225 A20 1.89450 0.00015 -0.00759 -0.00161 -0.00063 1.89387 A21 1.86626 -0.00020 0.00485 0.00058 0.00566 1.87191 A22 1.94749 -0.00017 0.00214 0.00601 0.00344 1.95094 A23 1.88303 0.00019 0.00236 0.00080 0.00317 1.88620 A24 1.86574 0.00017 0.00156 0.00212 0.00669 1.87244 A25 1.92451 0.00008 -0.00220 -0.00158 -0.00287 1.92164 A26 1.95031 -0.00013 -0.00411 -0.00458 -0.00723 1.94308 A27 1.89000 -0.00012 0.00054 -0.00272 -0.00285 1.88715 A28 1.94132 0.00002 -0.00308 0.00158 -0.00194 1.93938 A29 1.92574 0.00011 0.00578 0.00054 0.00506 1.93080 A30 1.93673 -0.00001 -0.00036 0.00039 0.00105 1.93777 A31 1.89571 -0.00010 -0.00265 -0.00184 -0.00310 1.89261 A32 1.88453 -0.00001 -0.00076 -0.00058 -0.00146 1.88306 A33 1.87790 -0.00002 0.00102 -0.00022 0.00024 1.87814 A34 1.93422 -0.00008 0.00256 0.00198 0.00886 1.94308 A35 1.93204 -0.00013 0.00139 -0.00208 -0.00103 1.93100 A36 1.90598 0.00008 -0.00243 0.00032 -0.00432 1.90166 A37 1.91950 0.00010 -0.00346 0.00076 -0.00530 1.91421 A38 1.90487 0.00009 0.00049 0.00016 0.00066 1.90553 A39 1.86574 -0.00006 0.00139 -0.00124 0.00083 1.86657 A40 1.88926 0.00037 -0.00412 0.00197 -0.00215 1.88710 A41 1.92112 0.00023 -0.00173 0.00141 -0.00032 1.92080 A42 1.90896 0.00049 -0.00056 0.00367 0.00310 1.91206 A43 1.90898 -0.00021 0.00478 0.00141 0.00619 1.91517 A44 1.91675 -0.00051 -0.00051 -0.00680 -0.00731 1.90944 A45 1.91855 -0.00037 0.00205 -0.00164 0.00041 1.91895 A46 0.79447 -0.00006 0.00987 0.00322 0.00291 0.79738 A47 1.49128 -0.00035 -0.01595 -0.02076 -0.04120 1.45008 A48 0.69774 -0.00027 -0.02676 -0.02397 -0.04473 0.65301 A49 2.90861 -0.00100 -0.02141 -0.02156 -0.04047 2.86814 A50 2.88311 0.00029 0.02853 0.01400 0.02826 2.91137 A51 2.41195 0.00003 -0.01178 -0.00802 -0.02708 2.38487 D1 0.00349 -0.00030 0.02829 -0.02532 0.00292 0.00641 D2 3.12295 -0.00001 0.00347 -0.00883 -0.00551 3.11743 D3 -3.05864 -0.00038 0.01651 -0.01089 0.00600 -3.05264 D4 0.06082 -0.00009 -0.00832 0.00560 -0.00243 0.05838 D5 0.00165 0.00012 -0.01532 0.01338 -0.00198 -0.00032 D6 -3.14153 -0.00007 0.00607 -0.00965 -0.00380 3.13785 D7 3.05801 0.00023 -0.00010 -0.00165 -0.00213 3.05588 D8 -0.08517 0.00005 0.02129 -0.02468 -0.00395 -0.08912 D9 1.01620 -0.00014 -0.12597 -0.07540 -0.20174 0.81446 D10 -2.02882 -0.00019 -0.14159 -0.05843 -0.19993 -2.22875 D11 -0.00729 0.00037 -0.03018 0.02741 -0.00275 -0.01004 D12 3.11669 0.00050 0.00124 0.01944 0.02070 3.13739 D13 -3.12563 0.00006 -0.00413 0.01008 0.00597 -3.11966 D14 -0.00164 0.00019 0.02729 0.00211 0.02942 0.02777 D15 -0.27560 -0.00011 0.10279 0.04073 0.14356 -0.13205 D16 1.81003 0.00000 0.10509 0.04447 0.14958 1.95961 D17 -2.36356 0.00000 0.10618 0.04565 0.15186 -2.21170 D18 2.83967 0.00023 0.07329 0.06031 0.13357 2.97323 D19 -1.35789 0.00034 0.07558 0.06404 0.13959 -1.21830 D20 0.75171 0.00034 0.07667 0.06523 0.14187 0.89357 D21 0.00808 -0.00028 0.02023 -0.01865 0.00149 0.00958 D22 3.11383 0.00031 0.01948 0.02827 0.04774 -3.12161 D23 -3.11404 -0.00043 -0.01467 -0.00976 -0.02445 -3.13848 D24 -0.00829 0.00016 -0.01541 0.03716 0.02180 0.01351 D25 -0.00618 0.00011 -0.00355 0.00373 0.00026 -0.00592 D26 3.13703 0.00030 -0.02513 0.02719 0.00219 3.13923 D27 -3.11540 -0.00042 -0.00281 -0.03870 -0.04151 3.12628 D28 0.02781 -0.00023 -0.02438 -0.01524 -0.03957 -0.01176 D29 0.70949 0.00039 0.04379 0.04633 0.08915 0.79865 D30 -1.40713 0.00027 0.04365 0.04405 0.08849 -1.31864 D31 2.84665 0.00023 0.04105 0.04574 0.08677 2.93342 D32 -2.43397 0.00018 0.06884 0.01926 0.08697 -2.34701 D33 1.73259 0.00006 0.06870 0.01698 0.08630 1.81889 D34 -0.29681 0.00002 0.06610 0.01867 0.08458 -0.21223 D35 -2.98613 -0.00017 -0.04214 -0.01372 -0.05494 -3.04107 D36 -0.89380 0.00001 -0.03924 -0.00985 -0.05063 -0.94443 D37 1.20919 -0.00017 -0.04279 -0.01741 -0.06088 1.14831 D38 1.14980 -0.00004 -0.03494 -0.01243 -0.04607 1.10373 D39 -3.04105 0.00014 -0.03203 -0.00855 -0.04176 -3.08281 D40 -0.93806 -0.00004 -0.03559 -0.01611 -0.05200 -0.99007 D41 -0.88424 0.00004 -0.04915 -0.01492 -0.05869 -0.94293 D42 1.20810 0.00022 -0.04624 -0.01105 -0.05438 1.15372 D43 -2.97211 0.00004 -0.04980 -0.01861 -0.06463 -3.03673 D44 3.08726 0.00032 0.01359 0.01752 0.03026 3.11752 D45 -1.06124 0.00031 0.01190 0.01842 0.02890 -1.03234 D46 0.98830 0.00022 0.01294 0.01587 0.02669 1.01499 D47 -1.05507 0.00004 0.00777 0.01427 0.02267 -1.03240 D48 1.07961 0.00002 0.00608 0.01517 0.02132 1.10092 D49 3.12914 -0.00007 0.00712 0.01262 0.01911 -3.13493 D50 0.98305 -0.00002 0.00866 0.01510 0.02873 1.01178 D51 3.11773 -0.00003 0.00697 0.01599 0.02737 -3.13808 D52 -1.11592 -0.00013 0.00802 0.01345 0.02517 -1.09075 D53 1.88544 -0.00032 -0.23584 -0.16431 -0.40028 1.48517 D54 -2.25157 -0.00046 -0.24499 -0.16699 -0.41203 -2.66360 D55 -0.17738 -0.00029 -0.24745 -0.16529 -0.41006 -0.58743 D56 -3.08423 -0.00007 0.01277 0.00282 0.01644 -3.06779 D57 1.05699 0.00007 0.01166 0.00359 0.01541 1.07240 D58 -0.98460 0.00003 0.01168 0.00456 0.01706 -0.96754 D59 -0.97915 -0.00011 0.01129 0.00190 0.01463 -0.96452 D60 -3.12112 0.00004 0.01017 0.00267 0.01361 -3.10752 D61 1.12048 0.00000 0.01019 0.00364 0.01526 1.13573 D62 1.10062 -0.00007 0.01605 0.00223 0.01889 1.11951 D63 -1.04135 0.00007 0.01493 0.00300 0.01786 -1.02349 D64 -3.08293 0.00003 0.01495 0.00397 0.01951 -3.06343 D65 0.75183 -0.00007 -0.09441 -0.05683 -0.14954 0.60229 D66 2.88400 -0.00004 -0.09629 -0.05572 -0.15078 2.73322 D67 -1.36334 -0.00011 -0.09803 -0.05749 -0.15399 -1.51734 D68 1.84106 -0.00017 0.09046 0.05265 0.14101 1.98207 D69 1.88205 0.00021 0.07152 0.05217 0.12311 2.00516 D70 -1.45104 -0.00019 0.25150 0.14842 0.40361 -1.04742 D71 1.75417 0.00043 0.22462 0.14938 0.37774 2.13191 D72 -0.40363 -0.00018 0.11518 0.05923 0.17615 -0.22749 D73 -0.35812 0.00026 0.09662 0.06013 0.15783 -0.20029 Item Value Threshold Converged? Maximum Force 0.003304 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.351698 0.001800 NO RMS Displacement 0.083231 0.001200 NO Predicted change in Energy=-7.127138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769722 0.758403 -0.360726 2 7 0 1.727777 1.660475 -0.044180 3 6 0 1.118457 2.811936 0.473914 4 6 0 -0.240728 2.589104 0.451215 5 7 0 -0.438062 1.301815 -0.067910 6 6 0 -1.699821 -0.851236 0.219612 7 6 0 -1.739247 0.605189 -0.285259 8 6 0 -2.925973 -3.085547 0.350577 9 6 0 -2.994287 -1.619077 -0.131224 10 6 0 3.177013 1.406473 -0.199453 11 53 0 1.835465 -2.521375 -0.981903 12 1 0 0.971509 -0.272449 -0.715027 13 1 0 1.681297 3.670363 0.800990 14 1 0 -1.057977 3.226582 0.745432 15 1 0 -1.536971 -0.860839 1.306549 16 1 0 -0.847631 -1.372992 -0.242902 17 1 0 -1.961247 0.626018 -1.360010 18 1 0 -2.510636 1.186482 0.233730 19 1 0 -3.814498 -3.647576 0.034414 20 1 0 -2.037740 -3.584313 -0.054840 21 1 0 -2.865593 -3.138070 1.446455 22 1 0 -3.872641 -1.123093 0.312882 23 1 0 -3.134745 -1.603263 -1.223122 24 1 0 3.311436 0.352759 -0.470032 25 1 0 3.587839 2.045711 -0.987491 26 1 0 3.687280 1.606520 0.747307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.353442 0.000000 3 C 2.243933 1.401982 0.000000 4 C 2.243150 2.232214 1.377517 0.000000 5 N 1.356385 2.195464 2.235350 1.401979 0.000000 6 C 3.004392 4.257547 4.628843 3.744133 2.512037 7 C 2.514776 3.632080 3.689518 2.593043 1.491848 8 C 5.379597 6.658675 7.152128 6.278721 5.061005 9 C 4.457897 5.749864 6.075749 5.062619 3.881997 10 C 2.498210 1.479496 2.581937 3.674634 3.618981 11 I 3.504086 4.287049 5.574739 5.699246 4.541046 12 H 1.108559 2.181323 3.308867 3.319356 2.209968 13 H 3.264975 2.180854 1.077342 2.232856 3.294950 14 H 3.264349 3.291900 2.232156 1.077423 2.179576 15 H 3.274536 4.340515 4.608020 3.783378 2.788155 16 H 2.678163 3.984236 4.678990 4.067964 2.711634 17 H 2.911063 4.050977 4.198344 3.177173 2.108629 18 H 3.361157 4.273880 3.983730 2.677149 2.097582 19 H 6.370546 7.674529 8.139563 7.200120 5.992266 20 H 5.180211 6.456549 7.152143 6.449528 5.141340 21 H 5.627070 6.807868 7.226414 6.378161 5.281929 22 H 5.054237 6.264218 6.357786 5.195222 4.221553 23 H 4.643927 5.973777 6.361103 5.362339 4.128691 24 H 2.576200 2.097485 3.427498 4.297418 3.888592 25 H 3.160977 2.120866 2.969958 4.125902 4.196057 26 H 3.234066 2.114004 2.850723 4.059851 4.216145 6 7 8 9 10 6 C 0.000000 7 C 1.541954 0.000000 8 C 2.552008 3.928631 0.000000 9 C 1.545415 2.558557 1.545100 0.000000 10 C 5.390396 4.981870 7.597842 6.873394 0.000000 11 I 4.090386 4.799926 4.976453 4.986412 4.223738 12 H 2.888694 2.881519 4.923353 4.228685 2.819368 13 H 5.675810 4.719677 8.189758 7.120976 2.891929 14 H 4.161376 2.897957 6.594566 5.291336 4.705395 15 H 1.099111 2.173478 2.791511 2.183091 5.443380 16 H 1.101079 2.170247 2.757638 2.163599 4.891326 17 H 2.178492 1.097638 4.199109 2.759989 5.325196 18 H 2.193152 1.096491 4.293762 2.870240 5.708361 19 H 3.510794 4.742875 1.097867 2.194308 8.630140 20 H 2.767530 4.206438 1.096398 2.187000 7.219591 21 H 2.844956 4.275450 1.098796 2.193848 7.737891 22 H 2.191746 2.810000 2.179181 1.102151 7.507250 23 H 2.169339 2.775655 2.171930 1.101008 7.067156 24 H 5.199799 5.060362 7.169422 6.615518 1.096173 25 H 6.148881 5.562920 8.399403 7.582100 1.094718 26 H 5.944736 5.613916 8.118374 7.471254 1.093960 11 12 13 14 15 11 I 0.000000 12 H 2.423905 0.000000 13 H 6.445161 4.283442 0.000000 14 H 6.662936 4.300579 2.775546 0.000000 15 H 4.400877 3.274972 5.580738 4.153469 0.000000 16 H 3.010634 2.177928 5.737650 4.709260 1.771521 17 H 4.946117 3.134375 5.215946 3.465793 3.082416 18 H 5.840768 3.892808 4.905482 2.556182 2.508085 19 H 5.850069 5.904152 9.183879 7.440296 3.817245 20 H 4.122014 4.523259 8.197195 6.927385 3.085686 21 H 5.327023 5.254250 8.212527 6.653398 2.640187 22 H 6.017818 5.024538 7.352666 5.198952 2.551765 23 H 5.060050 4.346326 7.423101 5.613873 3.082744 24 H 3.271261 2.434371 3.908880 5.369170 5.304348 25 H 4.891740 3.506178 3.077834 5.097164 6.322525 26 H 4.843440 3.611697 2.878593 5.014187 5.804602 16 17 18 19 20 16 H 0.000000 17 H 2.546391 0.000000 18 H 3.089283 1.776501 0.000000 19 H 3.748724 4.862361 5.010779 0.000000 20 H 2.518266 4.408651 4.802852 1.780123 0.000000 21 H 3.168848 4.781468 4.505380 1.775916 1.771542 22 H 3.085779 3.084053 2.682435 2.540461 3.091874 23 H 2.498949 2.522999 3.208521 2.494529 2.548109 24 H 4.508619 5.354243 5.923419 8.187556 6.654818 25 H 5.649366 5.739918 6.278618 9.394274 8.013372 26 H 5.515743 6.108030 6.233326 9.186425 7.769430 21 22 23 24 25 21 H 0.000000 22 H 2.521759 0.000000 23 H 3.091070 1.770413 0.000000 24 H 7.349455 7.375775 6.778378 0.000000 25 H 8.628004 8.209205 7.652690 1.791717 0.000000 26 H 8.120350 8.049342 7.792645 1.787481 1.792290 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480538 -0.394025 -0.217090 2 7 0 2.353604 -1.381799 0.089281 3 6 0 3.625555 -0.824449 0.281781 4 6 0 3.503600 0.531298 0.070521 5 7 0 2.158183 0.780824 -0.234659 6 6 0 0.201150 2.289320 0.217882 7 6 0 1.530693 2.099470 -0.539678 8 6 0 -1.868397 3.747543 0.539297 9 6 0 -0.522416 3.588539 -0.202582 10 6 0 1.967920 -2.803299 0.228898 11 53 0 -1.927037 -1.193524 -0.050205 12 1 0 0.388476 -0.538545 -0.341261 13 1 0 4.487174 -1.417615 0.539527 14 1 0 4.244677 1.312687 0.103295 15 1 0 0.390759 2.295192 1.300499 16 1 0 -0.461986 1.435973 0.007109 17 1 0 1.358801 2.152414 -1.622479 18 1 0 2.257063 2.875754 -0.271235 19 1 0 -2.413901 4.631547 0.183947 20 1 0 -2.500622 2.865034 0.385811 21 1 0 -1.711465 3.859968 1.621002 22 1 0 0.113871 4.467498 -0.009435 23 1 0 -0.708566 3.559256 -1.287345 24 1 0 0.874728 -2.866517 0.178611 25 1 0 2.409858 -3.393388 -0.580357 26 1 0 2.309721 -3.182051 1.196610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5686454 0.4305327 0.2505105 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 589.0327019405 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15675. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.708275348 A.U. after 13 cycles Convg = 0.5253D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15675. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002397964 -0.002000543 -0.001013750 2 7 0.000751197 0.000417488 0.001943467 3 6 0.000623416 0.000607650 -0.001440548 4 6 -0.000840201 -0.000309110 -0.000384096 5 7 0.000959013 0.000486920 0.000115010 6 6 -0.000486390 0.000099750 -0.001609296 7 6 -0.000882925 -0.000136081 0.000393190 8 6 -0.000393878 0.000736660 0.000448711 9 6 0.000767813 -0.000234034 0.000131447 10 6 -0.000473754 -0.000429327 -0.000197581 11 53 0.001896959 -0.000190080 -0.000549949 12 1 0.001390333 0.001546470 -0.000382198 13 1 -0.000018343 0.000036269 0.000038514 14 1 0.000158708 -0.000148163 0.000711767 15 1 0.000184209 0.000081092 0.000019588 16 1 -0.002010384 -0.001232844 0.002042149 17 1 0.000036400 0.000117476 0.000168743 18 1 0.000424697 0.000279764 0.000044477 19 1 0.000286756 0.000113748 0.000059754 20 1 -0.000043944 -0.000202786 -0.000532359 21 1 0.000004834 0.000106105 -0.000177687 22 1 0.000260794 0.000296181 -0.000211064 23 1 -0.000296320 -0.000106207 0.000098736 24 1 0.000126476 0.000280661 0.000195510 25 1 -0.000142384 -0.000133203 0.000171855 26 1 0.000114883 -0.000083855 -0.000084391 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397964 RMS 0.000768716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001669516 RMS 0.000308772 Search for a local minimum. Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -9.48D-04 DEPred=-7.13D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 1.22D+00 DXNew= 2.7155D+00 3.6693D+00 Trust test= 1.33D+00 RLast= 1.22D+00 DXMaxT set to 2.72D+00 ITU= 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00063 0.00325 0.00403 0.00497 0.00583 Eigenvalues --- 0.00610 0.00682 0.00725 0.00749 0.00902 Eigenvalues --- 0.01195 0.01509 0.01929 0.02130 0.03361 Eigenvalues --- 0.03601 0.03807 0.04336 0.04663 0.04693 Eigenvalues --- 0.05289 0.05447 0.05862 0.06190 0.07354 Eigenvalues --- 0.07472 0.07713 0.08044 0.08503 0.08980 Eigenvalues --- 0.09301 0.11340 0.12300 0.12897 0.14994 Eigenvalues --- 0.15673 0.15996 0.16002 0.16077 0.16223 Eigenvalues --- 0.16669 0.18266 0.18986 0.21189 0.22939 Eigenvalues --- 0.23865 0.24878 0.27168 0.27714 0.28135 Eigenvalues --- 0.30171 0.32949 0.33596 0.35047 0.35115 Eigenvalues --- 0.35889 0.36399 0.36920 0.37120 0.37224 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37233 0.37777 Eigenvalues --- 0.43261 0.54814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.80461687D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19379 0.00494 -0.15422 -0.04450 Iteration 1 RMS(Cart)= 0.03564297 RMS(Int)= 0.00802032 Iteration 2 RMS(Cart)= 0.00789412 RMS(Int)= 0.00121557 Iteration 3 RMS(Cart)= 0.00002779 RMS(Int)= 0.00121510 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00121510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.55763 0.00074 0.00029 0.00395 0.00410 2.56174 R2 2.56320 -0.00038 0.00101 0.00280 0.00434 2.56753 R3 2.09487 -0.00102 -0.00004 -0.00319 -0.00241 2.09246 R4 2.64936 -0.00028 0.00142 0.00000 0.00176 2.65113 R5 2.79584 -0.00030 0.00020 -0.00118 -0.00098 2.79487 R6 2.60313 0.00055 -0.00076 0.00025 -0.00016 2.60297 R7 2.03588 0.00003 -0.00008 -0.00003 -0.00011 2.03577 R8 2.64936 -0.00006 0.00051 0.00064 0.00101 2.65037 R9 2.03603 -0.00002 -0.00006 -0.00017 -0.00023 2.03581 R10 2.81918 0.00014 -0.00183 0.00019 -0.00138 2.81780 R11 2.91387 0.00022 0.00010 0.00058 0.00039 2.91426 R12 2.92041 -0.00111 0.00124 -0.00366 -0.00163 2.91878 R13 2.07702 0.00005 -0.00019 -0.00027 -0.00045 2.07656 R14 2.08074 -0.00022 0.00095 -0.00234 -0.00089 2.07985 R15 2.07423 -0.00017 -0.00024 -0.00100 -0.00124 2.07299 R16 2.07207 -0.00013 -0.00013 -0.00077 -0.00090 2.07117 R17 2.91982 -0.00074 -0.00013 -0.00256 -0.00240 2.91742 R18 2.07467 -0.00031 -0.00003 -0.00132 -0.00135 2.07332 R19 2.07189 0.00056 -0.00044 0.00146 -0.00049 2.07140 R20 2.07642 -0.00018 0.00003 -0.00084 -0.00081 2.07561 R21 2.08276 -0.00016 -0.00012 -0.00092 -0.00104 2.08173 R22 2.08060 -0.00006 -0.00023 -0.00067 -0.00091 2.07970 R23 2.07147 -0.00030 0.00020 -0.00114 -0.00094 2.07052 R24 2.06872 -0.00026 -0.00021 -0.00123 -0.00144 2.06728 R25 2.06728 -0.00003 0.00004 -0.00034 -0.00030 2.06698 R26 4.58052 0.00006 -0.01413 0.01419 0.00088 4.58140 R27 5.68927 0.00167 0.02906 0.10244 0.13205 5.82132 R28 7.78948 0.00035 0.12870 0.14368 0.27088 8.06036 A1 1.88894 -0.00024 -0.00026 -0.00277 -0.00307 1.88587 A2 2.17206 -0.00073 0.00800 -0.00607 0.00316 2.17522 A3 2.21884 0.00095 -0.00757 0.00888 0.00009 2.21894 A4 1.90306 0.00018 -0.00041 0.00173 0.00112 1.90419 A5 2.15846 -0.00056 0.00119 -0.00210 -0.00085 2.15760 A6 2.22120 0.00038 -0.00087 0.00067 -0.00015 2.22105 A7 1.86490 -0.00021 0.00061 -0.00056 0.00029 1.86519 A8 2.14070 0.00014 -0.00033 0.00109 0.00055 2.14125 A9 2.27756 0.00007 -0.00014 -0.00048 -0.00083 2.27674 A10 1.86870 0.00001 -0.00028 0.00094 0.00035 1.86905 A11 2.27604 -0.00019 0.00012 -0.00216 -0.00213 2.27391 A12 2.13840 0.00018 0.00023 0.00155 0.00168 2.14009 A13 1.89912 0.00026 0.00037 0.00077 0.00135 1.90047 A14 2.16291 -0.00021 -0.00460 0.00120 -0.00516 2.15774 A15 2.22115 -0.00005 0.00426 -0.00195 0.00381 2.22496 A16 1.95362 -0.00010 -0.00428 -0.00101 -0.00495 1.94868 A17 1.91329 -0.00018 0.00066 -0.00196 -0.00055 1.91275 A18 1.90692 0.00004 0.00372 0.00349 0.00286 1.90978 A19 1.92225 0.00024 -0.00023 0.00147 0.00046 1.92272 A20 1.89387 0.00012 -0.00142 -0.00069 0.00164 1.89551 A21 1.87191 -0.00012 0.00191 -0.00127 0.00082 1.87273 A22 1.95094 -0.00017 0.00117 0.00243 0.00162 1.95256 A23 1.88620 -0.00004 0.00074 -0.00019 0.00048 1.88667 A24 1.87244 -0.00021 0.00147 -0.00422 -0.00140 1.87104 A25 1.92164 0.00002 -0.00087 0.00037 -0.00011 1.92153 A26 1.94308 0.00042 -0.00204 0.00135 -0.00007 1.94301 A27 1.88715 -0.00003 -0.00038 0.00005 -0.00060 1.88655 A28 1.93938 -0.00009 -0.00083 -0.00125 -0.00234 1.93704 A29 1.93080 0.00022 0.00192 0.00124 0.00264 1.93344 A30 1.93777 -0.00006 0.00017 -0.00011 0.00056 1.93833 A31 1.89261 -0.00003 -0.00105 -0.00154 -0.00188 1.89073 A32 1.88306 0.00006 -0.00043 0.00035 -0.00013 1.88294 A33 1.87814 -0.00010 0.00017 0.00132 0.00114 1.87928 A34 1.94308 -0.00025 0.00215 -0.00076 0.00322 1.94630 A35 1.93100 -0.00016 0.00011 -0.00326 -0.00318 1.92782 A36 1.90166 0.00026 -0.00125 0.00292 0.00061 1.90227 A37 1.91421 0.00030 -0.00162 0.00267 -0.00016 1.91405 A38 1.90553 -0.00001 0.00018 -0.00041 -0.00012 1.90541 A39 1.86657 -0.00014 0.00037 -0.00114 -0.00049 1.86608 A40 1.88710 0.00021 -0.00122 0.00038 -0.00084 1.88626 A41 1.92080 -0.00012 -0.00054 -0.00043 -0.00097 1.91983 A42 1.91206 0.00020 0.00043 0.00106 0.00148 1.91354 A43 1.91517 -0.00002 0.00212 0.00131 0.00344 1.91860 A44 1.90944 -0.00022 -0.00140 -0.00238 -0.00378 1.90566 A45 1.91895 -0.00005 0.00057 0.00005 0.00062 1.91958 A46 0.79738 -0.00016 0.00235 -0.00262 -0.00489 0.79248 A47 1.45008 -0.00045 -0.01046 -0.01871 -0.03095 1.41913 A48 0.65301 -0.00029 -0.01308 -0.01590 -0.02602 0.62699 A49 2.86814 0.00008 -0.01133 -0.00969 -0.01975 2.84839 A50 2.91137 -0.00026 0.01033 0.00310 0.00495 2.91632 A51 2.38487 -0.00008 -0.00721 -0.00592 -0.01652 2.36836 D1 0.00641 -0.00054 0.00534 -0.01113 -0.00583 0.00058 D2 3.11743 -0.00031 -0.00007 -0.00152 -0.00164 3.11579 D3 -3.05264 -0.00032 0.00382 -0.01208 -0.00812 -3.06076 D4 0.05838 -0.00009 -0.00159 -0.00247 -0.00394 0.05444 D5 -0.00032 0.00023 -0.00363 0.00659 0.00296 0.00263 D6 3.13785 0.00031 -0.00052 0.01169 0.01103 -3.13430 D7 3.05588 -0.00010 -0.00097 0.00665 0.00551 3.06139 D8 -0.08912 -0.00002 0.00213 0.01174 0.01358 -0.07554 D9 0.81446 -0.00013 -0.05999 -0.01543 -0.07556 0.73890 D10 -2.22875 0.00021 -0.06245 -0.01581 -0.07819 -2.30694 D11 -0.01004 0.00063 -0.00496 0.01137 0.00645 -0.00359 D12 3.13739 0.00012 0.00260 0.00279 0.00541 -3.14038 D13 -3.11966 0.00042 0.00069 0.00138 0.00209 -3.11758 D14 0.02777 -0.00009 0.00824 -0.00720 0.00105 0.02882 D15 -0.13205 -0.00018 0.04475 0.01432 0.05908 -0.07297 D16 1.95961 -0.00015 0.04628 0.01589 0.06218 2.02179 D17 -2.21170 -0.00016 0.04692 0.01635 0.06328 -2.14842 D18 2.97323 0.00008 0.03834 0.02574 0.06406 3.03729 D19 -1.21830 0.00011 0.03986 0.02731 0.06716 -1.15114 D20 0.89357 0.00010 0.04050 0.02778 0.06827 0.96184 D21 0.00958 -0.00048 0.00265 -0.00713 -0.00451 0.00507 D22 -3.12161 -0.00062 0.01043 -0.04316 -0.03272 3.12885 D23 -3.13848 0.00009 -0.00572 0.00238 -0.00335 3.14135 D24 0.01351 -0.00005 0.00205 -0.03365 -0.03156 -0.01805 D25 -0.00592 0.00016 0.00053 0.00052 0.00107 -0.00485 D26 3.13923 0.00008 -0.00258 -0.00480 -0.00738 3.13185 D27 3.12628 0.00028 -0.00648 0.03303 0.02659 -3.13032 D28 -0.01176 0.00020 -0.00959 0.02771 0.01814 0.00638 D29 0.79865 -0.00026 0.02466 0.00685 0.03108 0.82972 D30 -1.31864 -0.00015 0.02452 0.00499 0.02987 -1.28877 D31 2.93342 0.00001 0.02382 0.00722 0.03106 2.96448 D32 -2.34701 -0.00017 0.02828 0.01292 0.04070 -2.30631 D33 1.81889 -0.00006 0.02814 0.01106 0.03949 1.85838 D34 -0.21223 0.00011 0.02745 0.01329 0.04068 -0.17155 D35 -3.04107 0.00012 -0.01716 0.00242 -0.01426 -3.05533 D36 -0.94443 -0.00004 -0.01604 0.00403 -0.01266 -0.95709 D37 1.14831 0.00022 -0.01845 0.00520 -0.01353 1.13478 D38 1.10373 0.00001 -0.01438 0.00261 -0.01112 1.09262 D39 -3.08281 -0.00014 -0.01326 0.00422 -0.00952 -3.09233 D40 -0.99007 0.00011 -0.01567 0.00540 -0.01039 -1.00046 D41 -0.94293 0.00024 -0.01914 0.00324 -0.01345 -0.95639 D42 1.15372 0.00008 -0.01802 0.00485 -0.01186 1.14186 D43 -3.03673 0.00033 -0.02042 0.00603 -0.01273 -3.04946 D44 3.11752 0.00012 0.00790 0.00102 0.00858 3.12610 D45 -1.03234 0.00022 0.00739 0.00162 0.00837 -1.02397 D46 1.01499 0.00012 0.00715 0.00009 0.00630 1.02128 D47 -1.03240 -0.00002 0.00558 -0.00114 0.00482 -1.02758 D48 1.10092 0.00009 0.00507 -0.00054 0.00461 1.10554 D49 -3.13493 -0.00002 0.00483 -0.00207 0.00254 -3.13239 D50 1.01178 0.00005 0.00692 -0.00224 0.00703 1.01881 D51 -3.13808 0.00015 0.00641 -0.00164 0.00682 -3.13126 D52 -1.09075 0.00005 0.00617 -0.00317 0.00475 -1.08600 D53 1.48517 -0.00029 -0.11679 -0.11575 -0.23234 1.25282 D54 -2.66360 -0.00031 -0.12060 -0.11527 -0.23562 -2.89922 D55 -0.58743 -0.00002 -0.12058 -0.11460 -0.23373 -0.82116 D56 -3.06779 -0.00007 0.00539 -0.00573 0.00012 -3.06767 D57 1.07240 0.00010 0.00492 -0.00293 0.00209 1.07449 D58 -0.96754 0.00009 0.00530 -0.00284 0.00284 -0.96469 D59 -0.96452 -0.00002 0.00482 -0.00767 -0.00205 -0.96657 D60 -3.10752 0.00014 0.00434 -0.00487 -0.00008 -3.10759 D61 1.13573 0.00014 0.00473 -0.00478 0.00068 1.13641 D62 1.11951 -0.00004 0.00638 -0.00527 0.00147 1.12098 D63 -1.02349 0.00012 0.00591 -0.00248 0.00344 -1.02005 D64 -3.06343 0.00012 0.00629 -0.00238 0.00420 -3.05923 D65 0.60229 0.00020 -0.04481 -0.00541 -0.04933 0.55296 D66 2.73322 0.00020 -0.04531 -0.00718 -0.05181 2.68141 D67 -1.51734 0.00020 -0.04627 -0.00686 -0.05234 -1.56967 D68 1.98207 -0.00017 0.04311 -0.00568 0.03655 2.01862 D69 2.00516 -0.00023 0.03679 0.00090 0.03739 2.04256 D70 -1.04742 0.00019 0.11961 0.10653 0.22790 -0.81952 D71 2.13191 0.00011 0.11058 0.11798 0.23050 2.36241 D72 -0.22749 -0.00012 0.05299 0.00735 0.06102 -0.16647 D73 -0.20029 -0.00018 0.04669 0.01559 0.06288 -0.13741 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.153041 0.001800 NO RMS Displacement 0.037942 0.001200 NO Predicted change in Energy=-2.651156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774713 0.759174 -0.383339 2 7 0 1.728818 1.660189 -0.043425 3 6 0 1.112484 2.803720 0.486332 4 6 0 -0.245697 2.576302 0.455511 5 7 0 -0.437112 1.296595 -0.085558 6 6 0 -1.697808 -0.855959 0.218171 7 6 0 -1.731356 0.591674 -0.312382 8 6 0 -2.948932 -3.075134 0.385584 9 6 0 -2.994903 -1.619859 -0.127717 10 6 0 3.179255 1.412957 -0.193385 11 53 0 1.912504 -2.479206 -1.062889 12 1 0 0.979024 -0.262657 -0.757769 13 1 0 1.670142 3.660157 0.827030 14 1 0 -1.063625 3.198165 0.779330 15 1 0 -1.542579 -0.846221 1.305979 16 1 0 -0.845818 -1.390068 -0.229240 17 1 0 -1.936079 0.593477 -1.390090 18 1 0 -2.512067 1.179891 0.183338 19 1 0 -3.840862 -3.631136 0.070833 20 1 0 -2.064492 -3.595588 0.000345 21 1 0 -2.902241 -3.105418 1.482539 22 1 0 -3.870486 -1.104173 0.297666 23 1 0 -3.126407 -1.625993 -1.220344 24 1 0 3.314361 0.382552 -0.540536 25 1 0 3.604375 2.110363 -0.921147 26 1 0 3.674789 1.534194 0.774162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355613 0.000000 3 C 2.247351 1.402916 0.000000 4 C 2.246522 2.233138 1.377434 0.000000 5 N 1.358681 2.196640 2.236008 1.402514 0.000000 6 C 3.013939 4.259248 4.622002 3.734350 2.512985 7 C 2.512662 3.631372 3.690328 2.595302 1.491118 8 C 5.399878 6.669982 7.146060 6.265069 5.063914 9 C 4.464879 5.751465 6.067597 5.050352 3.879404 10 C 2.499068 1.478980 2.582205 3.674879 3.619845 11 I 3.499066 4.267041 5.563221 5.702766 4.553301 12 H 1.107284 2.183990 3.311837 3.321397 2.211012 13 H 3.268407 2.181972 1.077284 2.232309 3.295415 14 H 3.268021 3.292420 2.230894 1.077302 2.180944 15 H 3.286476 4.336475 4.587292 3.757507 2.783898 16 H 2.696128 3.995916 4.683466 4.069536 2.721368 17 H 2.896445 4.047573 4.207122 3.192997 2.107862 18 H 3.361703 4.274016 3.983215 2.675907 2.095559 19 H 6.386284 7.683261 8.131153 7.183695 5.991035 20 H 5.212701 6.481845 7.161041 6.450382 5.156472 21 H 5.651244 6.818085 7.213069 6.355624 5.283323 22 H 5.051109 6.253818 6.335394 5.168163 4.206971 23 H 4.648477 5.979744 6.364220 5.363419 4.130565 24 H 2.572230 2.096049 3.429982 4.298681 3.887933 25 H 3.181500 2.119144 2.944701 4.115257 4.206429 26 H 3.217282 2.114503 2.874012 4.069119 4.207528 6 7 8 9 10 6 C 0.000000 7 C 1.542159 0.000000 8 C 2.553052 3.926210 0.000000 9 C 1.544551 2.553728 1.543832 0.000000 10 C 5.394729 4.980238 7.617929 6.879136 0.000000 11 I 4.160577 4.824032 5.107520 5.069090 4.184451 12 H 2.910309 2.876528 4.964486 4.246300 2.822627 13 H 5.666489 4.720597 8.178927 7.110046 2.892849 14 H 4.141619 2.903703 6.562293 5.269337 4.704804 15 H 1.098870 2.173079 2.791596 2.182486 5.444970 16 H 1.100607 2.172186 2.764153 2.163718 4.905043 17 H 2.178105 1.096981 4.199713 2.759266 5.316982 18 H 2.192924 1.096015 4.282171 2.858056 5.708537 19 H 3.509415 4.735926 1.097154 2.190960 8.648395 20 H 2.772630 4.212119 1.096137 2.187595 7.253961 21 H 2.847692 4.273313 1.098366 2.192806 7.759448 22 H 2.188255 2.797129 2.177540 1.101602 7.501728 23 H 2.168680 2.772834 2.170371 1.100529 7.074690 24 H 5.218370 5.055200 7.214023 6.632260 1.095674 25 H 6.181445 5.580954 8.458295 7.621979 1.093956 26 H 5.906501 5.594222 8.079020 7.432780 1.093800 11 12 13 14 15 11 I 0.000000 12 H 2.424371 0.000000 13 H 6.428243 4.286921 0.000000 14 H 6.669607 4.302601 2.772940 0.000000 15 H 4.496196 3.310300 5.555034 4.106557 0.000000 16 H 3.080509 2.209174 5.740255 4.702822 1.771481 17 H 4.935589 3.103325 5.227330 3.500279 3.081616 18 H 5.875280 3.892859 4.904787 2.554725 2.511047 19 H 5.976077 5.938395 9.170929 7.406373 3.816208 20 H 4.265358 4.576698 8.202240 6.911124 3.088057 21 H 5.482073 5.307023 8.192031 6.603799 2.642693 22 H 6.097935 5.033870 7.326501 5.159513 2.549978 23 H 5.113061 4.350544 7.425766 5.614825 3.082023 24 H 3.229197 2.432546 3.913615 5.369961 5.339416 25 H 4.893533 3.542652 3.033025 5.085781 6.339765 26 H 4.752661 3.583661 2.922519 5.022090 5.759351 16 17 18 19 20 16 H 0.000000 17 H 2.543755 0.000000 18 H 3.090517 1.775196 0.000000 19 H 3.752695 4.858997 4.992428 0.000000 20 H 2.530256 4.415662 4.799897 1.778123 0.000000 21 H 3.178284 4.781975 4.494889 1.774909 1.771720 22 H 3.083502 3.077737 2.659947 2.537296 3.091466 23 H 2.497806 2.524231 3.196986 2.489615 2.548931 24 H 4.532789 5.322908 5.925117 8.226827 6.711946 25 H 5.704031 5.763462 6.284627 9.454121 8.095869 26 H 5.476679 6.086935 6.225093 9.146601 7.736460 21 22 23 24 25 21 H 0.000000 22 H 2.519207 0.000000 23 H 3.089421 1.769266 0.000000 24 H 7.409785 7.384779 6.780847 0.000000 25 H 8.678602 8.227533 7.704110 1.792848 0.000000 26 H 8.079921 8.007447 7.760226 1.784550 1.791927 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.393844 -0.587325 -0.223517 2 7 0 2.116243 -1.686393 0.104928 3 6 0 3.457463 -1.316958 0.286092 4 6 0 3.533454 0.038668 0.054085 5 7 0 2.238159 0.476606 -0.258113 6 6 0 0.543786 2.270346 0.218004 7 6 0 1.802410 1.866649 -0.576444 8 6 0 -1.247081 4.054147 0.577064 9 6 0 0.025473 3.662655 -0.204446 10 6 0 1.528474 -3.033502 0.269876 11 53 0 -2.082822 -0.944768 -0.054719 12 1 0 0.294210 -0.572541 -0.352612 13 1 0 4.224958 -2.024587 0.552086 14 1 0 4.377175 0.706971 0.099740 15 1 0 0.767971 2.259993 1.293713 16 1 0 -0.252514 1.531127 0.042510 17 1 0 1.602367 1.922828 -1.653567 18 1 0 2.645404 2.530077 -0.351783 19 1 0 -1.650230 5.009378 0.218243 20 1 0 -2.023333 3.288414 0.464815 21 1 0 -1.034883 4.159174 1.649607 22 1 0 0.804447 4.426309 -0.050954 23 1 0 -0.201616 3.648728 -1.281201 24 1 0 0.442176 -2.946668 0.156216 25 1 0 1.929657 -3.712162 -0.488552 26 1 0 1.756010 -3.413924 1.269829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5591519 0.4290230 0.2486218 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 588.6173085760 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15659. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.708520032 A.U. after 15 cycles Convg = 0.3389D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15659. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003190023 0.002010078 0.000884654 2 7 -0.000912383 -0.000070513 0.000388611 3 6 0.000872901 -0.000700391 -0.001412983 4 6 -0.000740743 -0.001410067 0.000352392 5 7 0.002767548 -0.000577410 -0.000138198 6 6 -0.000526223 0.000276572 -0.001576111 7 6 -0.000461570 0.000285116 0.000580801 8 6 -0.000542070 0.000585930 0.000477055 9 6 0.000861213 -0.000218382 0.000173868 10 6 -0.000326970 -0.000456718 0.000043889 11 53 0.001144797 -0.000197664 -0.000363733 12 1 0.001830242 0.000840270 -0.000496626 13 1 0.000131709 -0.000091052 0.000249209 14 1 -0.000130563 0.000182289 -0.000304552 15 1 0.000137158 0.000045181 0.000235965 16 1 -0.001091097 -0.000789229 0.001566932 17 1 -0.000016751 0.000080611 -0.000165027 18 1 0.000054500 0.000238056 0.000215054 19 1 -0.000079475 -0.000282190 0.000041463 20 1 0.000137272 -0.000190753 -0.000532087 21 1 0.000065653 0.000055241 0.000071654 22 1 -0.000132089 0.000316271 -0.000106236 23 1 -0.000253829 -0.000071760 -0.000176085 24 1 0.000201069 -0.000051030 0.000107211 25 1 0.000075803 0.000050635 -0.000220903 26 1 0.000123922 0.000140911 0.000103783 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190023 RMS 0.000773822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002223723 RMS 0.000338116 Search for a local minimum. Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -2.45D-04 DEPred=-2.65D-04 R= 9.23D-01 SS= 1.41D+00 RLast= 6.56D-01 DXNew= 4.5669D+00 1.9684D+00 Trust test= 9.23D-01 RLast= 6.56D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00045 0.00321 0.00406 0.00469 0.00618 Eigenvalues --- 0.00649 0.00675 0.00726 0.00766 0.00921 Eigenvalues --- 0.01028 0.01581 0.01957 0.02154 0.03385 Eigenvalues --- 0.03596 0.03784 0.04365 0.04619 0.04668 Eigenvalues --- 0.05204 0.05416 0.05824 0.06169 0.07348 Eigenvalues --- 0.07468 0.07720 0.08074 0.08881 0.09095 Eigenvalues --- 0.09323 0.11363 0.12311 0.13217 0.15323 Eigenvalues --- 0.15699 0.15996 0.16004 0.16097 0.16206 Eigenvalues --- 0.16772 0.18250 0.18690 0.21094 0.22954 Eigenvalues --- 0.24025 0.24874 0.27233 0.27658 0.28109 Eigenvalues --- 0.30178 0.32957 0.33836 0.35001 0.35123 Eigenvalues --- 0.36050 0.36423 0.37100 0.37140 0.37224 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37243 0.38955 Eigenvalues --- 0.43896 0.56149 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.98436451D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50753 -0.20901 -0.74463 0.51681 -0.07071 Iteration 1 RMS(Cart)= 0.02862922 RMS(Int)= 0.01412496 Iteration 2 RMS(Cart)= 0.01379674 RMS(Int)= 0.00068067 Iteration 3 RMS(Cart)= 0.00010690 RMS(Int)= 0.00064661 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00064661 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56174 -0.00120 -0.00093 0.00049 -0.00048 2.56125 R2 2.56753 -0.00222 0.00066 -0.00355 -0.00279 2.56474 R3 2.09246 -0.00016 -0.00193 0.00003 -0.00158 2.09088 R4 2.65113 -0.00139 0.00009 -0.00314 -0.00296 2.64817 R5 2.79487 0.00011 0.00105 -0.00121 -0.00016 2.79471 R6 2.60297 0.00044 0.00109 0.00061 0.00180 2.60478 R7 2.03577 0.00008 0.00015 -0.00004 0.00011 2.03588 R8 2.65037 -0.00108 -0.00070 -0.00182 -0.00255 2.64781 R9 2.03581 0.00012 0.00011 0.00009 0.00019 2.03600 R10 2.81780 0.00015 0.00110 -0.00059 0.00043 2.81823 R11 2.91426 0.00013 -0.00036 0.00083 0.00051 2.91477 R12 2.91878 -0.00045 -0.00041 -0.00178 -0.00217 2.91661 R13 2.07656 0.00025 0.00034 0.00033 0.00066 2.07723 R14 2.07985 -0.00010 0.00016 -0.00153 -0.00113 2.07871 R15 2.07299 0.00016 -0.00038 0.00011 -0.00027 2.07272 R16 2.07117 0.00019 -0.00021 0.00037 0.00016 2.07133 R17 2.91742 -0.00015 -0.00146 -0.00045 -0.00185 2.91557 R18 2.07332 0.00020 -0.00032 0.00023 -0.00009 2.07323 R19 2.07140 0.00070 -0.00056 0.00205 0.00095 2.07234 R20 2.07561 0.00007 -0.00002 -0.00012 -0.00014 2.07547 R21 2.08173 0.00021 -0.00012 0.00032 0.00020 2.08192 R22 2.07970 0.00021 -0.00011 0.00037 0.00026 2.07996 R23 2.07052 0.00003 -0.00032 0.00002 -0.00030 2.07022 R24 2.06728 0.00021 -0.00056 0.00025 -0.00031 2.06697 R25 2.06698 0.00016 0.00017 0.00031 0.00048 2.06746 R26 4.58140 0.00009 -0.00065 0.01762 0.01721 4.59860 R27 5.82132 0.00106 0.09139 0.09161 0.18325 6.00457 R28 8.06036 0.00036 0.20548 0.11576 0.32084 8.38120 A1 1.88587 0.00071 0.00063 -0.00045 0.00010 1.88597 A2 2.17522 -0.00124 0.00190 -0.01049 -0.00826 2.16696 A3 2.21894 0.00052 -0.00276 0.01171 0.00872 2.22766 A4 1.90419 -0.00015 -0.00038 0.00078 0.00036 1.90454 A5 2.15760 -0.00007 0.00003 -0.00100 -0.00091 2.15669 A6 2.22105 0.00022 0.00046 -0.00015 0.00037 2.22142 A7 1.86519 -0.00027 0.00019 -0.00105 -0.00071 1.86448 A8 2.14125 0.00005 -0.00123 0.00067 -0.00051 2.14074 A9 2.27674 0.00023 0.00066 0.00043 0.00114 2.27788 A10 1.86905 -0.00029 -0.00026 0.00013 -0.00035 1.86870 A11 2.27391 0.00019 0.00001 -0.00025 -0.00038 2.27353 A12 2.14009 0.00010 0.00031 0.00063 0.00081 2.14090 A13 1.90047 0.00001 -0.00017 0.00058 0.00060 1.90107 A14 2.15774 0.00044 -0.00477 0.00585 0.00035 2.15809 A15 2.22496 -0.00045 0.00488 -0.00642 -0.00094 2.22402 A16 1.94868 0.00019 -0.00336 0.00187 -0.00192 1.94676 A17 1.91275 -0.00018 -0.00020 -0.00272 -0.00249 1.91025 A18 1.90978 -0.00009 -0.00021 0.00522 0.00451 1.91428 A19 1.92272 0.00012 0.00043 -0.00052 -0.00050 1.92222 A20 1.89551 0.00000 0.00276 -0.00071 0.00368 1.89920 A21 1.87273 -0.00004 0.00072 -0.00326 -0.00324 1.86949 A22 1.95256 -0.00012 0.00159 0.00157 0.00313 1.95569 A23 1.88667 -0.00010 -0.00013 -0.00155 -0.00222 1.88445 A24 1.87104 0.00000 0.00064 -0.00423 -0.00303 1.86800 A25 1.92153 0.00001 -0.00015 0.00111 0.00143 1.92296 A26 1.94301 0.00020 -0.00090 0.00177 0.00042 1.94343 A27 1.88655 0.00001 -0.00111 0.00112 0.00000 1.88655 A28 1.93704 0.00016 -0.00073 0.00171 0.00102 1.93805 A29 1.93344 -0.00005 0.00113 -0.00180 -0.00158 1.93186 A30 1.93833 0.00002 0.00075 0.00053 0.00166 1.93999 A31 1.89073 -0.00003 -0.00113 -0.00138 -0.00235 1.88838 A32 1.88294 -0.00004 -0.00033 0.00034 -0.00008 1.88286 A33 1.87928 -0.00007 0.00025 0.00057 0.00127 1.88055 A34 1.94630 -0.00013 0.00355 -0.00070 0.00296 1.94927 A35 1.92782 -0.00004 -0.00214 -0.00176 -0.00409 1.92373 A36 1.90227 0.00014 -0.00030 0.00283 0.00264 1.90491 A37 1.91405 0.00016 -0.00070 0.00231 0.00158 1.91563 A38 1.90541 -0.00001 -0.00009 -0.00061 -0.00074 1.90467 A39 1.86608 -0.00012 -0.00046 -0.00212 -0.00257 1.86351 A40 1.88626 0.00030 -0.00016 0.00141 0.00125 1.88752 A41 1.91983 -0.00004 -0.00054 -0.00139 -0.00193 1.91791 A42 1.91354 -0.00001 0.00165 -0.00108 0.00057 1.91411 A43 1.91860 -0.00010 0.00252 0.00088 0.00340 1.92200 A44 1.90566 -0.00011 -0.00371 0.00008 -0.00363 1.90203 A45 1.91958 -0.00004 0.00021 0.00012 0.00034 1.91991 A46 0.79248 -0.00004 -0.00411 -0.00149 -0.00672 0.78577 A47 1.41913 -0.00022 -0.02297 -0.01349 -0.03597 1.38316 A48 0.62699 -0.00019 -0.01872 -0.01177 -0.02892 0.59807 A49 2.84839 0.00032 -0.01573 -0.00290 -0.01740 2.83099 A50 2.91632 -0.00036 0.00295 -0.00166 -0.00419 2.91213 A51 2.36836 0.00004 -0.01307 -0.00517 -0.01874 2.34962 D1 0.00058 -0.00022 -0.01012 0.00352 -0.00658 -0.00600 D2 3.11579 -0.00015 -0.00247 -0.01075 -0.01315 3.10264 D3 -3.06076 -0.00014 -0.00733 -0.00701 -0.01451 -3.07527 D4 0.05444 -0.00007 0.00032 -0.02128 -0.02107 0.03337 D5 0.00263 0.00009 0.00367 -0.00166 0.00208 0.00472 D6 -3.13430 0.00005 0.00081 -0.00349 -0.00278 -3.13708 D7 3.06139 -0.00010 0.00088 0.00787 0.00934 3.07073 D8 -0.07554 -0.00014 -0.00198 0.00604 0.00447 -0.07107 D9 0.73890 0.00011 -0.06198 0.02238 -0.03985 0.69905 D10 -2.30694 0.00022 -0.05877 0.01067 -0.04874 -2.35568 D11 -0.00359 0.00027 0.01261 -0.00401 0.00856 0.00497 D12 -3.14038 0.00001 0.00469 -0.01355 -0.00885 3.13395 D13 -3.11758 0.00021 0.00455 0.01092 0.01545 -3.10212 D14 0.02882 -0.00005 -0.00337 0.00139 -0.00196 0.02686 D15 -0.07297 -0.00015 0.04270 0.00213 0.04481 -0.02815 D16 2.02179 -0.00011 0.04534 0.00324 0.04857 2.07036 D17 -2.14842 -0.00020 0.04632 0.00181 0.04812 -2.10030 D18 3.03729 -0.00008 0.05181 -0.01480 0.03702 3.07431 D19 -1.15114 -0.00005 0.05445 -0.01369 0.04077 -1.11036 D20 0.96184 -0.00013 0.05543 -0.01511 0.04033 1.00217 D21 0.00507 -0.00021 -0.01009 0.00291 -0.00708 -0.00201 D22 3.12885 0.00003 -0.01293 0.03568 0.02285 -3.13148 D23 3.14135 0.00008 -0.00127 0.01345 0.01219 -3.12964 D24 -0.01805 0.00031 -0.00411 0.04622 0.04212 0.02407 D25 -0.00485 0.00008 0.00422 -0.00084 0.00324 -0.00161 D26 3.13185 0.00013 0.00699 0.00112 0.00835 3.14020 D27 -3.13032 -0.00014 0.00677 -0.03051 -0.02387 3.12900 D28 0.00638 -0.00009 0.00954 -0.02856 -0.01876 -0.01238 D29 0.82972 -0.00017 0.02994 0.00166 0.03236 0.86209 D30 -1.28877 -0.00003 0.02920 0.00032 0.03011 -1.25866 D31 2.96448 0.00001 0.03022 0.00199 0.03279 2.99727 D32 -2.30631 -0.00022 0.02664 -0.00055 0.02656 -2.27975 D33 1.85838 -0.00009 0.02591 -0.00188 0.02431 1.88269 D34 -0.17155 -0.00004 0.02693 -0.00021 0.02699 -0.14457 D35 -3.05533 0.00024 -0.01027 0.00719 -0.00306 -3.05839 D36 -0.95709 0.00003 -0.00948 0.00702 -0.00284 -0.95992 D37 1.13478 0.00018 -0.01154 0.01030 -0.00162 1.13316 D38 1.09262 0.00009 -0.00844 0.00848 0.00058 1.09319 D39 -3.09233 -0.00011 -0.00765 0.00832 0.00080 -3.09152 D40 -1.00046 0.00004 -0.00971 0.01159 0.00202 -0.99844 D41 -0.95639 0.00030 -0.00915 0.01097 0.00333 -0.95306 D42 1.14186 0.00009 -0.00837 0.01080 0.00356 1.14541 D43 -3.04946 0.00024 -0.01042 0.01407 0.00478 -3.04469 D44 3.12610 0.00005 0.00892 0.00361 0.01268 3.13878 D45 -1.02397 0.00014 0.00898 0.00484 0.01387 -1.01011 D46 1.02128 0.00006 0.00699 0.00293 0.00996 1.03124 D47 -1.02758 0.00002 0.00672 0.00105 0.00786 -1.01972 D48 1.10554 0.00011 0.00678 0.00228 0.00905 1.11459 D49 -3.13239 0.00003 0.00479 0.00038 0.00514 -3.12725 D50 1.01881 0.00005 0.00943 -0.00359 0.00582 1.02463 D51 -3.13126 0.00013 0.00949 -0.00236 0.00701 -3.12425 D52 -1.08600 0.00005 0.00750 -0.00427 0.00310 -1.08290 D53 1.25282 -0.00029 -0.16916 -0.09170 -0.26002 0.99280 D54 -2.89922 -0.00012 -0.17171 -0.08662 -0.25724 3.12672 D55 -0.82116 0.00000 -0.16933 -0.08944 -0.25765 -1.07881 D56 -3.06767 0.00003 0.00147 -0.01200 -0.01059 -3.07826 D57 1.07449 0.00006 0.00228 -0.01090 -0.00851 1.06598 D58 -0.96469 0.00011 0.00329 -0.00931 -0.00589 -0.97058 D59 -0.96657 0.00007 0.00031 -0.01380 -0.01393 -0.98049 D60 -3.10759 0.00010 0.00112 -0.01270 -0.01184 -3.11944 D61 1.13641 0.00015 0.00213 -0.01111 -0.00922 1.12719 D62 1.12098 -0.00004 0.00187 -0.01392 -0.01228 1.10870 D63 -1.02005 -0.00001 0.00268 -0.01282 -0.01019 -1.03024 D64 -3.05923 0.00005 0.00369 -0.01123 -0.00757 -3.06680 D65 0.55296 0.00015 -0.04267 0.01217 -0.03011 0.52285 D66 2.68141 0.00030 -0.04361 0.01226 -0.03136 2.65005 D67 -1.56967 0.00020 -0.04446 0.01224 -0.03201 -1.60169 D68 2.01862 -0.00003 0.03623 -0.02315 0.01260 2.03122 D69 2.04256 -0.00022 0.03750 -0.01550 0.02173 2.06429 D70 -0.81952 0.00028 0.16232 0.08062 0.24336 -0.57616 D71 2.36241 -0.00003 0.16478 0.09409 0.26075 2.62316 D72 -0.16647 -0.00003 0.04950 -0.01057 0.03958 -0.12690 D73 -0.13741 -0.00025 0.05114 -0.00085 0.05207 -0.08534 Item Value Threshold Converged? Maximum Force 0.002224 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.189552 0.001800 NO RMS Displacement 0.032573 0.001200 NO Predicted change in Energy=-2.250485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779642 0.761638 -0.397496 2 7 0 1.729612 1.663174 -0.048525 3 6 0 1.109386 2.797767 0.491664 4 6 0 -0.248083 2.559684 0.468247 5 7 0 -0.432843 1.286787 -0.087500 6 6 0 -1.701870 -0.863441 0.223349 7 6 0 -1.724397 0.579073 -0.322306 8 6 0 -2.977578 -3.067844 0.411488 9 6 0 -2.998276 -1.623050 -0.129379 10 6 0 3.181039 1.419267 -0.193472 11 53 0 2.012811 -2.432929 -1.137367 12 1 0 0.997254 -0.248428 -0.793268 13 1 0 1.664493 3.649549 0.848022 14 1 0 -1.069582 3.181097 0.784133 15 1 0 -1.561508 -0.840311 1.313326 16 1 0 -0.845291 -1.407021 -0.201870 17 1 0 -1.914947 0.572059 -1.402443 18 1 0 -2.508971 1.175158 0.157868 19 1 0 -3.874515 -3.617778 0.100489 20 1 0 -2.098597 -3.608092 0.039823 21 1 0 -2.938443 -3.079649 1.509016 22 1 0 -3.874112 -1.087983 0.271086 23 1 0 -3.115002 -1.649151 -1.223530 24 1 0 3.319086 0.407066 -0.589134 25 1 0 3.615153 2.153420 -0.878267 26 1 0 3.665538 1.487936 0.785046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355356 0.000000 3 C 2.246143 1.401352 0.000000 4 C 2.244705 2.232053 1.378388 0.000000 5 N 1.357203 2.195313 2.235389 1.401163 0.000000 6 C 3.030550 4.269985 4.623807 3.727097 2.516055 7 C 2.511812 3.630484 3.689916 2.593704 1.491343 8 C 5.425504 6.689677 7.149482 6.254793 5.068281 9 C 4.475633 5.758362 6.066482 5.041427 3.879478 10 C 2.498160 1.478898 2.580973 3.673867 3.617862 11 I 3.503337 4.247804 5.552486 5.711026 4.573810 12 H 1.106446 2.178351 3.308010 3.320810 2.213633 13 H 3.267155 2.180303 1.077342 2.233826 3.294945 14 H 3.266444 3.291336 2.231676 1.077403 2.180273 15 H 3.312723 4.353567 4.587419 3.741552 2.785811 16 H 2.716939 4.009955 4.688496 4.066997 2.727599 17 H 2.882130 4.038123 4.205711 3.198214 2.106310 18 H 3.360715 4.271574 3.979546 2.669244 2.093555 19 H 6.410027 7.701746 8.133357 7.172677 5.994597 20 H 5.250719 6.515308 7.178464 6.453636 5.172116 21 H 5.675776 6.834549 7.208603 6.334297 5.281350 22 H 5.052279 6.250819 6.323208 5.147080 4.196480 23 H 4.654298 5.985183 6.368863 5.366156 4.135731 24 H 2.571229 2.096781 3.430211 4.298431 3.886196 25 H 3.195046 2.117563 2.927586 4.111294 4.214574 26 H 3.202235 2.115031 2.887151 4.070065 4.195060 6 7 8 9 10 6 C 0.000000 7 C 1.542431 0.000000 8 C 2.553864 3.925420 0.000000 9 C 1.543403 2.551340 1.542853 0.000000 10 C 5.406227 4.978536 7.643867 6.887940 0.000000 11 I 4.256019 4.868594 5.263654 5.175223 4.134622 12 H 2.949071 2.883392 5.019944 4.277218 2.812450 13 H 5.664776 4.720388 8.176964 7.106125 2.891156 14 H 4.131894 2.902330 6.544354 5.256824 4.703991 15 H 1.099221 2.171745 2.789349 2.181371 5.465151 16 H 1.100009 2.175294 2.771496 2.165010 4.919279 17 H 2.179280 1.096838 4.203383 2.759130 5.305510 18 H 2.193532 1.096102 4.276328 2.855153 5.706070 19 H 3.510250 4.734482 1.097107 2.190793 8.674045 20 H 2.779242 4.219421 1.096637 2.185965 7.294060 21 H 2.844932 4.267775 1.098289 2.193080 7.783750 22 H 2.184338 2.784324 2.177919 1.101707 7.501817 23 H 2.169732 2.776863 2.169068 1.100669 7.079288 24 H 5.242548 5.053464 7.261144 6.651451 1.095516 25 H 6.211742 5.594502 8.508182 7.652450 1.093791 26 H 5.886726 5.577066 8.063850 7.410858 1.094054 11 12 13 14 15 11 I 0.000000 12 H 2.433476 0.000000 13 H 6.407779 4.281736 0.000000 14 H 6.686598 4.303678 2.774651 0.000000 15 H 4.617151 3.366798 5.548191 4.085800 0.000000 16 H 3.177481 2.255452 5.741967 4.698227 1.769165 17 H 4.952525 3.086293 5.229524 3.507540 3.081414 18 H 5.928105 3.901905 4.900685 2.547124 2.508961 19 H 6.131620 5.990447 9.168066 7.386455 3.812518 20 H 4.435139 4.643886 8.215070 6.906950 3.093685 21 H 5.651240 5.367126 8.179611 6.573815 2.636073 22 H 6.200684 5.056472 7.311169 5.133581 2.548674 23 H 5.188082 4.365524 7.430418 5.616560 3.082726 24 H 3.173718 2.421207 3.913667 5.370429 5.384746 25 H 4.865103 3.553800 3.003922 5.076064 6.368934 26 H 4.669086 3.553277 2.946306 5.028732 5.746462 16 17 18 19 20 16 H 0.000000 17 H 2.549961 0.000000 18 H 3.092716 1.775151 0.000000 19 H 3.762321 4.863481 4.983998 0.000000 20 H 2.544387 4.425780 4.802273 1.776981 0.000000 21 H 3.179010 4.781121 4.484800 1.774756 1.772886 22 H 3.082082 3.065088 2.645418 2.535540 3.091422 23 H 2.500800 2.530991 3.201914 2.491059 2.542949 24 H 4.558829 5.299414 5.925725 8.271809 6.772618 25 H 5.747157 5.775592 6.287723 9.505777 8.166079 26 H 5.449987 6.063477 6.214156 9.131776 7.729820 21 22 23 24 25 21 H 0.000000 22 H 2.524813 0.000000 23 H 3.089386 1.767776 0.000000 24 H 7.464321 7.397110 6.784391 0.000000 25 H 8.719734 8.241164 7.737812 1.794716 0.000000 26 H 8.062229 7.984099 7.736369 1.782325 1.792210 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144937 -0.958838 -0.225646 2 7 0 1.495520 -2.224080 0.110871 3 6 0 2.884996 -2.285220 0.282351 4 6 0 3.372275 -1.017537 0.046787 5 7 0 2.273658 -0.206299 -0.266569 6 6 0 1.243782 2.037069 0.220455 7 6 0 2.285886 1.247683 -0.598069 8 6 0 0.139541 4.308501 0.599225 9 6 0 1.183886 3.516612 -0.214808 10 6 0 0.520597 -3.319984 0.299704 11 53 0 -2.294108 -0.312426 -0.056854 12 1 0 0.100810 -0.618628 -0.360847 13 1 0 3.397135 -3.191451 0.560064 14 1 0 4.383054 -0.645109 0.067322 15 1 0 1.488713 1.966836 1.289737 16 1 0 0.249043 1.587143 0.085994 17 1 0 2.082264 1.351932 -1.670787 18 1 0 3.302027 1.611820 -0.407538 19 1 0 0.059903 5.341604 0.238670 20 1 0 -0.849232 3.840911 0.519839 21 1 0 0.409295 4.342583 1.663325 22 1 0 2.174679 3.985944 -0.106112 23 1 0 0.923403 3.568358 -1.282957 24 1 0 -0.484900 -2.911766 0.149745 25 1 0 0.714030 -4.118582 -0.422240 26 1 0 0.597872 -3.710080 1.318924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5507680 0.4243659 0.2457018 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 588.1242449145 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15654. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.708877443 A.U. after 16 cycles Convg = 0.9768D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15654. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001466017 0.001238003 0.000816103 2 7 -0.000438039 -0.000497672 -0.000031034 3 6 -0.000065031 -0.000952126 0.000527904 4 6 -0.000006293 0.000567023 -0.000797831 5 7 0.001357866 -0.001220737 -0.000723428 6 6 0.000093780 0.000505771 -0.000559886 7 6 0.000086552 0.000625679 0.000306650 8 6 -0.000175148 0.000170435 0.000298451 9 6 -0.000000665 0.000115930 -0.000170529 10 6 0.000024213 0.000081600 0.000113382 11 53 0.000575671 0.000204189 -0.000170636 12 1 0.000988485 0.000155154 -0.000192221 13 1 -0.000046818 0.000107466 -0.000157864 14 1 -0.000054869 -0.000258526 0.000433408 15 1 -0.000076066 0.000007031 0.000158611 16 1 -0.000631666 -0.000343738 0.000735553 17 1 -0.000172012 -0.000078611 -0.000197808 18 1 -0.000126232 -0.000192551 0.000158541 19 1 -0.000131733 -0.000166453 0.000039982 20 1 -0.000004083 -0.000186509 -0.000267288 21 1 0.000114680 0.000079286 0.000094903 22 1 -0.000249405 -0.000003038 0.000041770 23 1 0.000032146 0.000024450 -0.000090846 24 1 0.000102348 -0.000259804 -0.000136204 25 1 0.000240572 -0.000025405 -0.000311788 26 1 0.000027762 0.000303155 0.000082105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466017 RMS 0.000448095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001144741 RMS 0.000201082 Search for a local minimum. Step number 14 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -3.57D-04 DEPred=-2.25D-04 R= 1.59D+00 SS= 1.41D+00 RLast= 7.09D-01 DXNew= 4.5669D+00 2.1260D+00 Trust test= 1.59D+00 RLast= 7.09D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00032 0.00303 0.00406 0.00445 0.00619 Eigenvalues --- 0.00664 0.00713 0.00723 0.00775 0.00855 Eigenvalues --- 0.01039 0.01690 0.01968 0.02197 0.03412 Eigenvalues --- 0.03598 0.03766 0.04347 0.04590 0.04694 Eigenvalues --- 0.05217 0.05491 0.05788 0.06174 0.07386 Eigenvalues --- 0.07475 0.07719 0.08110 0.08997 0.09382 Eigenvalues --- 0.09533 0.11362 0.12322 0.13532 0.15559 Eigenvalues --- 0.15715 0.16006 0.16009 0.16125 0.16255 Eigenvalues --- 0.16875 0.18195 0.18666 0.21186 0.23003 Eigenvalues --- 0.24059 0.24920 0.27206 0.27724 0.28161 Eigenvalues --- 0.29886 0.32978 0.33790 0.35010 0.35101 Eigenvalues --- 0.36075 0.36412 0.37095 0.37141 0.37225 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37240 0.37278 0.38656 Eigenvalues --- 0.43879 0.55575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.47990415D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33429 0.23331 -0.66180 0.05200 0.04220 Iteration 1 RMS(Cart)= 0.02613184 RMS(Int)= 0.01018508 Iteration 2 RMS(Cart)= 0.01111645 RMS(Int)= 0.00097899 Iteration 3 RMS(Cart)= 0.00006612 RMS(Int)= 0.00097442 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00097442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56125 -0.00060 0.00177 -0.00231 -0.00053 2.56072 R2 2.56474 -0.00114 0.00088 -0.00355 -0.00253 2.56221 R3 2.09088 -0.00018 -0.00177 0.00056 -0.00080 2.09008 R4 2.64817 -0.00037 -0.00075 -0.00166 -0.00228 2.64590 R5 2.79471 0.00039 -0.00090 0.00247 0.00158 2.79629 R6 2.60478 -0.00024 0.00072 -0.00044 0.00036 2.60513 R7 2.03588 0.00001 0.00000 0.00005 0.00004 2.03592 R8 2.64781 -0.00013 -0.00065 -0.00051 -0.00125 2.64656 R9 2.03600 0.00002 -0.00005 0.00018 0.00014 2.03613 R10 2.81823 -0.00004 -0.00017 0.00094 0.00065 2.81888 R11 2.91477 -0.00020 0.00042 -0.00180 -0.00127 2.91350 R12 2.91661 0.00009 -0.00206 0.00157 -0.00051 2.91610 R13 2.07723 0.00015 0.00002 0.00084 0.00086 2.07809 R14 2.07871 -0.00001 -0.00124 -0.00008 -0.00115 2.07756 R15 2.07272 0.00022 -0.00068 0.00105 0.00038 2.07310 R16 2.07133 0.00006 -0.00038 0.00052 0.00013 2.07147 R17 2.91557 0.00010 -0.00189 0.00127 -0.00050 2.91507 R18 2.07323 0.00018 -0.00075 0.00114 0.00039 2.07362 R19 2.07234 0.00042 0.00027 0.00092 0.00068 2.07302 R20 2.07547 0.00010 -0.00050 0.00062 0.00012 2.07558 R21 2.08192 0.00021 -0.00045 0.00114 0.00069 2.08262 R22 2.07996 0.00009 -0.00032 0.00062 0.00030 2.08027 R23 2.07022 0.00030 -0.00067 0.00145 0.00078 2.07100 R24 2.06697 0.00028 -0.00080 0.00127 0.00047 2.06743 R25 2.06746 0.00010 -0.00001 0.00058 0.00057 2.06804 R26 4.59860 -0.00034 0.01038 -0.01132 -0.00067 4.59793 R27 6.00457 0.00065 0.12333 0.05390 0.17742 6.18199 R28 8.38120 0.00030 0.21013 0.08535 0.29509 8.67628 A1 1.88597 0.00049 -0.00155 0.00268 0.00100 1.88697 A2 2.16696 -0.00051 -0.00400 -0.00734 -0.01109 2.15587 A3 2.22766 0.00002 0.00583 0.00449 0.01023 2.23789 A4 1.90454 -0.00028 0.00094 -0.00168 -0.00075 1.90380 A5 2.15669 0.00029 -0.00125 0.00229 0.00104 2.15772 A6 2.22142 -0.00001 0.00035 -0.00045 -0.00009 2.22133 A7 1.86448 0.00006 -0.00034 0.00068 0.00035 1.86483 A8 2.14074 0.00002 0.00028 -0.00032 -0.00015 2.14060 A9 2.27788 -0.00008 0.00000 -0.00002 -0.00012 2.27775 A10 1.86870 -0.00018 0.00016 -0.00053 -0.00047 1.86823 A11 2.27353 0.00019 -0.00133 0.00173 0.00048 2.27400 A12 2.14090 -0.00001 0.00110 -0.00114 0.00005 2.14095 A13 1.90107 -0.00009 0.00082 -0.00111 -0.00014 1.90094 A14 2.15809 0.00061 -0.00095 0.00636 0.00464 2.16273 A15 2.22402 -0.00052 0.00012 -0.00524 -0.00450 2.21952 A16 1.94676 0.00007 -0.00186 0.00153 -0.00125 1.94551 A17 1.91025 -0.00003 -0.00136 -0.00016 -0.00103 1.90923 A18 1.91428 -0.00003 0.00193 -0.00123 0.00097 1.91526 A19 1.92222 0.00002 0.00019 -0.00121 -0.00171 1.92051 A20 1.89920 -0.00004 0.00245 0.00090 0.00589 1.90509 A21 1.86949 0.00001 -0.00130 0.00012 -0.00291 1.86658 A22 1.95569 -0.00018 0.00158 0.00052 0.00253 1.95822 A23 1.88445 0.00007 -0.00085 0.00182 -0.00002 1.88443 A24 1.86800 0.00029 -0.00249 0.00256 0.00078 1.86878 A25 1.92296 0.00001 0.00076 0.00016 0.00178 1.92474 A26 1.94343 -0.00018 0.00091 -0.00470 -0.00486 1.93857 A27 1.88655 0.00002 -0.00009 -0.00016 -0.00020 1.88635 A28 1.93805 0.00005 -0.00071 0.00295 0.00261 1.94067 A29 1.93186 0.00002 0.00032 -0.00281 -0.00429 1.92757 A30 1.93999 -0.00002 0.00079 -0.00004 0.00119 1.94119 A31 1.88838 -0.00002 -0.00148 0.00026 -0.00140 1.88697 A32 1.88286 0.00001 0.00006 0.00038 0.00026 1.88312 A33 1.88055 -0.00004 0.00102 -0.00076 0.00164 1.88219 A34 1.94927 -0.00028 0.00191 -0.00121 0.00040 1.94966 A35 1.92373 0.00020 -0.00312 0.00207 -0.00174 1.92199 A36 1.90491 0.00002 0.00171 -0.00047 0.00212 1.90703 A37 1.91563 0.00001 0.00104 -0.00087 0.00067 1.91630 A38 1.90467 0.00011 -0.00040 0.00060 -0.00012 1.90455 A39 1.86351 -0.00005 -0.00126 -0.00008 -0.00138 1.86213 A40 1.88752 0.00009 0.00027 0.00148 0.00174 1.88926 A41 1.91791 0.00024 -0.00112 0.00120 0.00008 1.91799 A42 1.91411 -0.00014 0.00075 -0.00085 -0.00010 1.91401 A43 1.92200 -0.00021 0.00236 -0.00160 0.00076 1.92276 A44 1.90203 0.00011 -0.00265 0.00106 -0.00159 1.90044 A45 1.91991 -0.00009 0.00037 -0.00124 -0.00087 1.91904 A46 0.78577 0.00006 -0.00559 0.00074 -0.00531 0.78046 A47 1.38316 -0.00008 -0.02521 -0.00713 -0.03123 1.35193 A48 0.59807 -0.00014 -0.01940 -0.00763 -0.02527 0.57279 A49 2.83099 0.00014 -0.01255 -0.00291 -0.01290 2.81809 A50 2.91213 -0.00036 -0.00212 -0.00440 -0.01278 2.89935 A51 2.34962 0.00006 -0.01273 -0.00514 -0.01743 2.33219 D1 -0.00600 0.00012 -0.00665 0.00627 -0.00036 -0.00636 D2 3.10264 0.00012 -0.00490 0.01127 0.00649 3.10913 D3 -3.07527 0.00012 -0.01054 0.00838 -0.00289 -3.07816 D4 0.03337 0.00013 -0.00878 0.01337 0.00396 0.03733 D5 0.00472 -0.00006 0.00300 -0.00201 0.00113 0.00585 D6 -3.13708 -0.00001 0.00547 -0.00253 0.00263 -3.13445 D7 3.07073 -0.00009 0.00643 -0.00485 0.00265 3.07337 D8 -0.07107 -0.00005 0.00890 -0.00537 0.00414 -0.06693 D9 0.69905 0.00009 -0.03334 0.00328 -0.03056 0.66848 D10 -2.35568 0.00008 -0.03751 0.00603 -0.03296 -2.38864 D11 0.00497 -0.00013 0.00773 -0.00813 -0.00056 0.00440 D12 3.13395 -0.00001 -0.00195 0.01696 0.01505 -3.13419 D13 -3.10212 -0.00015 0.00593 -0.01343 -0.00776 -3.10988 D14 0.02686 -0.00003 -0.00376 0.01167 0.00786 0.03472 D15 -0.02815 -0.00010 0.03183 -0.02195 0.00982 -0.01833 D16 2.07036 -0.00016 0.03421 -0.02228 0.01187 2.08222 D17 -2.10030 -0.00020 0.03444 -0.02360 0.01078 -2.08952 D18 3.07431 -0.00010 0.03392 -0.01602 0.01795 3.09226 D19 -1.11036 -0.00015 0.03629 -0.01636 0.01999 -1.09037 D20 1.00217 -0.00020 0.03652 -0.01768 0.01890 1.02107 D21 -0.00201 0.00009 -0.00573 0.00670 0.00122 -0.00079 D22 -3.13148 -0.00016 -0.01612 0.00057 -0.01537 3.13633 D23 -3.12964 -0.00004 0.00499 -0.02109 -0.01607 3.13748 D24 0.02407 -0.00029 -0.00540 -0.02722 -0.03266 -0.00859 D25 -0.00161 -0.00002 0.00182 -0.00304 -0.00148 -0.00309 D26 3.14020 -0.00007 -0.00078 -0.00250 -0.00304 3.13716 D27 3.12900 0.00020 0.01120 0.00253 0.01356 -3.14062 D28 -0.01238 0.00016 0.00859 0.00308 0.01200 -0.00038 D29 0.86209 -0.00001 0.01872 0.01010 0.03055 0.89264 D30 -1.25866 0.00005 0.01735 0.00834 0.02674 -1.23192 D31 2.99727 -0.00015 0.01917 0.00630 0.02659 3.02386 D32 -2.27975 0.00004 0.02167 0.00947 0.03233 -2.24741 D33 1.88269 0.00010 0.02030 0.00771 0.02852 1.91121 D34 -0.14457 -0.00010 0.02212 0.00568 0.02837 -0.11620 D35 -3.05839 0.00016 -0.00263 0.00566 0.00264 -3.05576 D36 -0.95992 0.00013 -0.00215 0.00842 0.00552 -0.95440 D37 1.13316 0.00004 -0.00115 0.00528 0.00329 1.13645 D38 1.09319 0.00011 -0.00069 0.00628 0.00632 1.09952 D39 -3.09152 0.00008 -0.00021 0.00904 0.00920 -3.08232 D40 -0.99844 -0.00001 0.00078 0.00590 0.00697 -0.99146 D41 -0.95306 0.00012 0.00053 0.00695 0.00988 -0.94318 D42 1.14541 0.00009 0.00101 0.00972 0.01276 1.15817 D43 -3.04469 0.00001 0.00200 0.00657 0.01053 -3.03416 D44 3.13878 -0.00002 0.00583 0.00081 0.00700 -3.13740 D45 -1.01011 -0.00006 0.00629 0.00032 0.00691 -1.00320 D46 1.03124 0.00001 0.00398 0.00114 0.00548 1.03672 D47 -1.01972 0.00000 0.00299 0.00080 0.00369 -1.01603 D48 1.11459 -0.00003 0.00345 0.00031 0.00359 1.11818 D49 -3.12725 0.00003 0.00114 0.00113 0.00216 -3.12509 D50 1.02463 0.00000 0.00296 0.00078 0.00264 1.02728 D51 -3.12425 -0.00003 0.00342 0.00029 0.00255 -3.12170 D52 -1.08290 0.00003 0.00111 0.00111 0.00112 -1.08179 D53 0.99280 -0.00009 -0.17386 -0.05785 -0.23048 0.76232 D54 3.12672 -0.00006 -0.17340 -0.05616 -0.22763 2.89910 D55 -1.07881 -0.00005 -0.17257 -0.05704 -0.22811 -1.30692 D56 -3.07826 0.00005 -0.00541 -0.01126 -0.01725 -3.09551 D57 1.06598 -0.00002 -0.00347 -0.01246 -0.01577 1.05020 D58 -0.97058 -0.00003 -0.00232 -0.01222 -0.01443 -0.98501 D59 -0.98049 0.00008 -0.00754 -0.01085 -0.02015 -1.00064 D60 -3.11944 0.00000 -0.00560 -0.01205 -0.01867 -3.13811 D61 1.12719 -0.00001 -0.00445 -0.01181 -0.01733 1.10986 D62 1.10870 0.00002 -0.00554 -0.01369 -0.02015 1.08855 D63 -1.03024 -0.00005 -0.00360 -0.01488 -0.01867 -1.04891 D64 -3.06680 -0.00006 -0.00245 -0.01465 -0.01732 -3.08413 D65 0.52285 0.00013 -0.02109 0.00855 -0.01240 0.51045 D66 2.65005 0.00020 -0.02274 0.01062 -0.01274 2.63731 D67 -1.60169 0.00018 -0.02290 0.01080 -0.01230 -1.61399 D68 2.03122 -0.00001 0.00893 -0.00898 -0.00110 2.03012 D69 2.06429 -0.00020 0.01474 -0.00306 0.01157 2.07586 D70 -0.57616 0.00020 0.16495 0.04915 0.21344 -0.36272 D71 2.62316 -0.00012 0.17552 0.06007 0.23816 2.86132 D72 -0.12690 0.00009 0.02772 -0.00801 0.02094 -0.10595 D73 -0.08534 -0.00014 0.03527 -0.00007 0.03878 -0.04656 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.177659 0.001800 NO RMS Displacement 0.029968 0.001200 NO Predicted change in Energy=-1.626299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787670 0.760466 -0.409365 2 7 0 1.733142 1.660732 -0.046280 3 6 0 1.107006 2.783318 0.508849 4 6 0 -0.249533 2.539581 0.479378 5 7 0 -0.426804 1.274061 -0.093713 6 6 0 -1.710771 -0.867600 0.229738 7 6 0 -1.717825 0.566907 -0.335208 8 6 0 -3.006462 -3.058854 0.432966 9 6 0 -3.005155 -1.624543 -0.134771 10 6 0 3.186624 1.429797 -0.200129 11 53 0 2.106824 -2.385450 -1.190005 12 1 0 1.021998 -0.239072 -0.820824 13 1 0 1.656779 3.638256 0.865982 14 1 0 -1.074045 3.147066 0.814185 15 1 0 -1.591746 -0.829140 1.322278 16 1 0 -0.846500 -1.418831 -0.167572 17 1 0 -1.896350 0.548474 -1.417464 18 1 0 -2.506737 1.169622 0.129493 19 1 0 -3.908861 -3.604636 0.129834 20 1 0 -2.133358 -3.615247 0.070319 21 1 0 -2.968964 -3.051986 1.530657 22 1 0 -3.884031 -1.074460 0.238792 23 1 0 -3.102916 -1.670247 -1.230298 24 1 0 3.332147 0.430201 -0.625202 25 1 0 3.615875 2.187440 -0.862430 26 1 0 3.671995 1.472145 0.779789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355075 0.000000 3 C 2.244331 1.400148 0.000000 4 C 2.242968 2.231523 1.378577 0.000000 5 N 1.355862 2.194797 2.234617 1.400500 0.000000 6 C 3.049797 4.281260 4.620278 3.715699 2.517916 7 C 2.514055 3.631682 3.688439 2.590536 1.491685 8 C 5.449051 6.705819 7.145442 6.240615 5.070125 9 C 4.488785 5.766483 6.062455 5.030960 3.879624 10 C 2.499352 1.479732 2.580596 3.674306 3.618347 11 I 3.499479 4.221295 5.531898 5.709220 4.584009 12 H 1.106022 2.171382 3.303044 3.320878 2.217496 13 H 3.265507 2.179141 1.077364 2.233959 3.294200 14 H 3.264800 3.290880 2.232157 1.077475 2.179759 15 H 3.344706 4.373476 4.582007 3.722942 2.790264 16 H 2.734651 4.019077 4.683139 4.055113 2.726402 17 H 2.874920 4.036146 4.210149 3.205390 2.106742 18 H 3.363168 4.271846 3.975810 2.663490 2.094481 19 H 6.434458 7.719282 8.130715 7.159907 5.998031 20 H 5.282932 6.542123 7.185674 6.449654 5.181174 21 H 5.693046 6.841509 7.190855 6.306038 5.274072 22 H 5.060816 6.254213 6.313940 5.131155 4.192676 23 H 4.660360 5.990391 6.370425 5.365393 4.137916 24 H 2.574883 2.099088 3.431396 4.300932 3.888996 25 H 3.200041 2.118538 2.920598 4.106803 4.215262 26 H 3.199985 2.115917 2.893398 4.075298 4.195521 6 7 8 9 10 6 C 0.000000 7 C 1.541759 0.000000 8 C 2.553764 3.923877 0.000000 9 C 1.543133 2.549479 1.542587 0.000000 10 C 5.426536 4.981611 7.674835 6.904447 0.000000 11 I 4.346674 4.906631 5.406773 5.274924 4.086800 12 H 2.994454 2.896905 5.074608 4.313717 2.802854 13 H 5.661090 4.718474 8.172184 7.101562 2.890383 14 H 4.106646 2.897029 6.510991 5.234306 4.704374 15 H 1.099677 2.170738 2.786381 2.180226 5.500303 16 H 1.099398 2.174963 2.777724 2.168682 4.937796 17 H 2.180133 1.097037 4.203481 2.756221 5.300495 18 H 2.189494 1.096173 4.268704 2.850547 5.708827 19 H 3.511829 4.734835 1.097311 2.192594 8.706336 20 H 2.784522 4.222266 1.096995 2.182887 7.336745 21 H 2.836720 4.259481 1.098352 2.193753 7.808537 22 H 2.183101 2.777770 2.178452 1.102073 7.513861 23 H 2.171178 2.779302 2.168866 1.100830 7.087301 24 H 5.276953 5.060139 7.312399 6.680112 1.095927 25 H 6.236927 5.599325 8.547338 7.674551 1.094039 26 H 5.895009 5.577888 8.077872 7.416888 1.094357 11 12 13 14 15 11 I 0.000000 12 H 2.433121 0.000000 13 H 6.380804 4.275738 0.000000 14 H 6.689053 4.304948 2.775130 0.000000 15 H 4.734246 3.431140 5.542450 4.041830 0.000000 16 H 3.271367 2.304312 5.736617 4.675793 1.767139 17 H 4.968405 3.081065 5.233126 3.522659 3.081687 18 H 5.971981 3.916567 4.896063 2.536078 2.500999 19 H 6.278284 6.045175 9.163937 7.354590 3.807141 20 H 4.591292 4.706269 8.222623 6.885083 3.102119 21 H 5.797404 5.419384 8.160798 6.521679 2.623203 22 H 6.296864 5.088200 7.300934 5.103761 2.547292 23 H 5.258758 4.385299 7.431641 5.612730 3.083301 24 H 3.122229 2.413086 3.914346 5.372868 5.442733 25 H 4.826579 3.552167 2.988366 5.072205 6.402501 26 H 4.605528 3.537331 2.959825 5.033035 5.770371 16 17 18 19 20 16 H 0.000000 17 H 2.556307 0.000000 18 H 3.089454 1.775240 0.000000 19 H 3.774155 4.867510 4.975891 0.000000 20 H 2.556724 4.427894 4.799781 1.776532 0.000000 21 H 3.171124 4.775482 4.472012 1.775143 1.774285 22 H 3.083880 3.054174 2.635297 2.532643 3.090120 23 H 2.506793 2.532500 3.204578 2.498272 2.532721 24 H 4.592324 5.289503 5.933707 8.323592 6.835287 25 H 5.779343 5.777447 6.285399 9.547480 8.221610 26 H 5.447204 6.057025 6.220220 9.146886 7.751583 21 22 23 24 25 21 H 0.000000 22 H 2.533155 0.000000 23 H 3.090310 1.767294 0.000000 24 H 7.515142 7.421841 6.796180 0.000000 25 H 8.748631 8.252349 7.756238 1.795735 0.000000 26 H 8.070558 7.991959 7.733984 1.781893 1.792116 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783954 -1.245380 -0.229462 2 7 0 0.716871 -2.553069 0.119363 3 6 0 2.015260 -3.048067 0.291333 4 6 0 2.877889 -2.001874 0.042680 5 7 0 2.091088 -0.888350 -0.277336 6 6 0 1.867664 1.569339 0.222411 7 6 0 2.567237 0.483350 -0.619163 8 6 0 1.588961 4.077297 0.615070 9 6 0 2.281351 2.986285 -0.227463 10 6 0 -0.554275 -3.285933 0.310955 11 53 0 -2.306097 0.388031 -0.056523 12 1 0 -0.106196 -0.603707 -0.367928 13 1 0 2.215944 -4.070645 0.564780 14 1 0 3.954327 -1.964443 0.071540 15 1 0 2.114604 1.423994 1.284101 16 1 0 0.777091 1.465543 0.129928 17 1 0 2.379785 0.650356 -1.687087 18 1 0 3.651385 0.497198 -0.457838 19 1 0 1.852537 5.080952 0.258286 20 1 0 0.498624 3.970642 0.558615 21 1 0 1.879615 4.007698 1.671978 22 1 0 3.375377 3.101068 -0.160396 23 1 0 2.013297 3.123931 -1.286248 24 1 0 -1.381814 -2.587657 0.141706 25 1 0 -0.613572 -4.119345 -0.395324 26 1 0 -0.611828 -3.661369 1.337284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5460829 0.4192262 0.2433075 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.6861396758 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3476 LenP2D= 15648. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709051672 A.U. after 15 cycles Convg = 0.9570D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3476 LenP2D= 15648. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261868 0.000128377 0.000292577 2 7 0.000078298 -0.000254325 -0.000635744 3 6 -0.000361326 0.000249732 0.000114608 4 6 0.000365569 0.000895904 0.000454594 5 7 -0.000356798 -0.001332562 -0.000462284 6 6 0.000679378 0.000507678 0.000263978 7 6 0.000414066 0.000789850 0.000101188 8 6 0.000182149 -0.000080133 -0.000090988 9 6 -0.000607260 0.000072515 -0.000205885 10 6 0.000193901 0.000233469 0.000429863 11 53 0.000365131 0.000075140 -0.000180023 12 1 -0.000156164 -0.000185457 -0.000214226 13 1 -0.000067196 -0.000132092 0.000394641 14 1 0.000003800 -0.000048688 -0.000121085 15 1 -0.000172088 0.000066871 -0.000049716 16 1 -0.000563881 -0.000631549 0.000026888 17 1 -0.000065492 -0.000191256 -0.000018895 18 1 0.000044992 0.000043752 -0.000028184 19 1 -0.000042820 0.000082576 0.000003460 20 1 -0.000155071 -0.000372482 0.000136285 21 1 0.000085977 0.000074262 -0.000016272 22 1 0.000017191 -0.000107822 0.000090550 23 1 0.000202341 0.000072904 0.000063400 24 1 -0.000216426 -0.000217397 -0.000041021 25 1 -0.000000735 -0.000067224 -0.000289350 26 1 -0.000129404 0.000327957 -0.000018357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332562 RMS 0.000326210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000746350 RMS 0.000162449 Search for a local minimum. Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.74D-04 DEPred=-1.63D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 6.30D-01 DXNew= 4.5669D+00 1.8914D+00 Trust test= 1.07D+00 RLast= 6.30D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00025 0.00279 0.00404 0.00458 0.00609 Eigenvalues --- 0.00650 0.00683 0.00727 0.00806 0.00997 Eigenvalues --- 0.01081 0.01679 0.02043 0.02197 0.03442 Eigenvalues --- 0.03675 0.03785 0.04379 0.04586 0.04698 Eigenvalues --- 0.05234 0.05461 0.05785 0.06228 0.07418 Eigenvalues --- 0.07484 0.07702 0.08125 0.08981 0.09414 Eigenvalues --- 0.09745 0.11353 0.12280 0.13800 0.15615 Eigenvalues --- 0.15737 0.16001 0.16016 0.16157 0.16320 Eigenvalues --- 0.16827 0.18220 0.18791 0.21139 0.22981 Eigenvalues --- 0.24206 0.24912 0.27153 0.27756 0.28163 Eigenvalues --- 0.30019 0.32994 0.33685 0.35034 0.35146 Eigenvalues --- 0.36192 0.36497 0.37100 0.37171 0.37225 Eigenvalues --- 0.37227 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37234 0.37243 0.37253 0.39450 Eigenvalues --- 0.44602 0.55710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.46196847D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98508 0.35299 -0.06562 -0.34070 0.06825 Iteration 1 RMS(Cart)= 0.02084020 RMS(Int)= 0.00250423 Iteration 2 RMS(Cart)= 0.00123875 RMS(Int)= 0.00116771 Iteration 3 RMS(Cart)= 0.00001533 RMS(Int)= 0.00116766 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116766 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56072 0.00014 0.00081 0.00020 0.00101 2.56173 R2 2.56221 -0.00009 -0.00007 -0.00050 -0.00029 2.56192 R3 2.09008 0.00026 -0.00106 0.00092 0.00049 2.09057 R4 2.64590 0.00042 -0.00092 0.00111 0.00038 2.64628 R5 2.79629 -0.00020 -0.00060 0.00055 -0.00005 2.79624 R6 2.60513 -0.00045 0.00062 -0.00142 -0.00068 2.60445 R7 2.03592 -0.00001 0.00001 -0.00008 -0.00008 2.03585 R8 2.64656 0.00075 -0.00076 0.00227 0.00139 2.64796 R9 2.03613 -0.00007 0.00000 -0.00019 -0.00019 2.03594 R10 2.81888 -0.00062 -0.00009 -0.00152 -0.00173 2.81714 R11 2.91350 0.00018 0.00035 -0.00056 -0.00013 2.91337 R12 2.91610 0.00023 -0.00141 0.00178 0.00047 2.91657 R13 2.07809 -0.00007 0.00010 -0.00005 0.00005 2.07814 R14 2.07756 0.00005 -0.00083 0.00000 -0.00070 2.07686 R15 2.07310 0.00004 -0.00038 0.00029 -0.00008 2.07302 R16 2.07147 -0.00002 -0.00016 -0.00013 -0.00028 2.07118 R17 2.91507 0.00017 -0.00120 0.00137 0.00045 2.91552 R18 2.07362 -0.00001 -0.00039 0.00019 -0.00020 2.07342 R19 2.07302 0.00016 0.00033 0.00002 -0.00036 2.07266 R20 2.07558 -0.00001 -0.00028 -0.00002 -0.00030 2.07528 R21 2.08262 -0.00004 -0.00020 0.00009 -0.00010 2.08251 R22 2.08027 -0.00008 -0.00011 -0.00027 -0.00038 2.07989 R23 2.07100 0.00018 -0.00039 0.00093 0.00054 2.07154 R24 2.06743 0.00012 -0.00044 0.00062 0.00018 2.06761 R25 2.06804 -0.00005 0.00006 -0.00010 -0.00004 2.06800 R26 4.59793 0.00003 0.00821 -0.00025 0.00843 4.60636 R27 6.18199 0.00022 0.08678 0.04357 0.13055 6.31254 R28 8.67628 0.00022 0.14630 0.06260 0.20826 8.88454 A1 1.88697 -0.00016 -0.00081 0.00032 -0.00065 1.88632 A2 2.15587 0.00042 -0.00347 0.00027 -0.00281 2.15305 A3 2.23789 -0.00026 0.00453 -0.00011 0.00418 2.24207 A4 1.90380 0.00013 0.00058 -0.00036 0.00020 1.90400 A5 2.15772 0.00015 -0.00084 0.00186 0.00102 2.15874 A6 2.22133 -0.00028 0.00024 -0.00151 -0.00126 2.22007 A7 1.86483 -0.00001 -0.00032 0.00054 0.00031 1.86514 A8 2.14060 0.00011 0.00012 0.00067 0.00071 2.14130 A9 2.27775 -0.00010 0.00017 -0.00119 -0.00109 2.27666 A10 1.86823 -0.00002 0.00004 -0.00027 -0.00040 1.86783 A11 2.27400 0.00008 -0.00075 0.00093 0.00028 2.27428 A12 2.14095 -0.00006 0.00068 -0.00067 0.00011 2.14105 A13 1.90094 0.00006 0.00053 -0.00020 0.00055 1.90148 A14 2.16273 0.00034 -0.00021 0.00362 0.00228 2.16501 A15 2.21952 -0.00040 -0.00031 -0.00342 -0.00283 2.21669 A16 1.94551 0.00005 -0.00106 0.00003 -0.00201 1.94350 A17 1.90923 -0.00004 -0.00110 0.00090 0.00050 1.90972 A18 1.91526 0.00019 0.00172 -0.00159 -0.00006 1.91520 A19 1.92051 0.00001 0.00003 -0.00079 -0.00176 1.91874 A20 1.90509 -0.00030 0.00165 -0.00105 0.00410 1.90919 A21 1.86658 0.00009 -0.00122 0.00259 -0.00071 1.86587 A22 1.95822 0.00003 0.00123 -0.00041 0.00104 1.95926 A23 1.88443 0.00014 -0.00084 0.00249 0.00048 1.88492 A24 1.86878 -0.00008 -0.00188 0.00165 0.00079 1.86957 A25 1.92474 -0.00017 0.00062 -0.00106 0.00065 1.92540 A26 1.93857 0.00007 0.00069 -0.00247 -0.00299 1.93558 A27 1.88635 0.00003 0.00003 0.00001 0.00007 1.88641 A28 1.94067 -0.00011 -0.00020 0.00034 0.00056 1.94122 A29 1.92757 0.00023 -0.00009 0.00053 -0.00174 1.92583 A30 1.94119 -0.00012 0.00062 -0.00125 -0.00005 1.94114 A31 1.88697 -0.00004 -0.00108 0.00074 -0.00057 1.88640 A32 1.88312 0.00008 0.00003 0.00030 0.00012 1.88324 A33 1.88219 -0.00003 0.00070 -0.00064 0.00175 1.88394 A34 1.94966 -0.00014 0.00127 -0.00079 0.00037 1.95003 A35 1.92199 0.00007 -0.00215 0.00137 -0.00171 1.92028 A36 1.90703 -0.00006 0.00132 -0.00182 0.00050 1.90753 A37 1.91630 0.00003 0.00084 -0.00090 0.00044 1.91674 A38 1.90455 0.00006 -0.00033 0.00075 -0.00002 1.90453 A39 1.86213 0.00004 -0.00104 0.00150 0.00044 1.86258 A40 1.88926 -0.00033 0.00032 -0.00140 -0.00108 1.88817 A41 1.91799 0.00007 -0.00090 0.00085 -0.00005 1.91794 A42 1.91401 -0.00017 0.00039 -0.00089 -0.00051 1.91350 A43 1.92276 0.00005 0.00165 -0.00089 0.00076 1.92352 A44 1.90044 0.00029 -0.00173 0.00238 0.00064 1.90109 A45 1.91904 0.00008 0.00027 -0.00006 0.00021 1.91926 A46 0.78046 0.00012 -0.00372 0.00060 -0.00392 0.77655 A47 1.35193 0.00006 -0.01731 -0.00516 -0.02144 1.33049 A48 0.57279 -0.00007 -0.01344 -0.00562 -0.01698 0.55581 A49 2.81809 0.00001 -0.00831 -0.00102 -0.00607 2.81202 A50 2.89935 -0.00048 -0.00180 -0.00779 -0.01612 2.88323 A51 2.33219 -0.00019 -0.00873 -0.00467 -0.01322 2.31897 D1 -0.00636 0.00011 -0.00401 0.00527 0.00127 -0.00509 D2 3.10913 0.00002 -0.00461 0.00438 -0.00012 3.10901 D3 -3.07816 0.00005 -0.00748 -0.00155 -0.00988 -3.08804 D4 0.03733 -0.00004 -0.00809 -0.00244 -0.01127 0.02606 D5 0.00585 -0.00006 0.00163 -0.00303 -0.00122 0.00463 D6 -3.13445 -0.00006 0.00229 -0.00544 -0.00352 -3.13797 D7 3.07337 0.00004 0.00476 0.00424 0.01030 3.08367 D8 -0.06693 0.00004 0.00542 0.00182 0.00799 -0.05893 D9 0.66848 0.00006 -0.01983 0.00425 -0.01614 0.65235 D10 -2.38864 -0.00003 -0.02364 -0.00403 -0.02939 -2.41804 D11 0.00440 -0.00013 0.00485 -0.00548 -0.00083 0.00358 D12 -3.13419 -0.00021 -0.00316 -0.01313 -0.01625 3.13275 D13 -3.10988 -0.00004 0.00550 -0.00462 0.00058 -3.10930 D14 0.03472 -0.00012 -0.00250 -0.01226 -0.01484 0.01988 D15 -0.01833 -0.00009 0.02130 -0.03075 -0.00951 -0.02784 D16 2.08222 -0.00019 0.02297 -0.03218 -0.00927 2.07295 D17 -2.08952 -0.00015 0.02298 -0.03228 -0.00936 -2.09888 D18 3.09226 -0.00020 0.02058 -0.03177 -0.01113 3.08113 D19 -1.09037 -0.00030 0.02226 -0.03321 -0.01089 -1.10126 D20 1.02107 -0.00026 0.02227 -0.03331 -0.01098 1.01009 D21 -0.00079 0.00009 -0.00374 0.00353 0.00008 -0.00071 D22 3.13633 0.00004 -0.00422 0.00130 -0.00271 3.13362 D23 3.13748 0.00019 0.00512 0.01200 0.01714 -3.12857 D24 -0.00859 0.00014 0.00464 0.00977 0.01435 0.00576 D25 -0.00309 -0.00002 0.00139 -0.00039 0.00070 -0.00239 D26 3.13716 -0.00002 0.00071 0.00212 0.00309 3.14025 D27 -3.14062 0.00002 0.00181 0.00162 0.00322 -3.13740 D28 -0.00038 0.00002 0.00112 0.00414 0.00562 0.00524 D29 0.89264 -0.00002 0.01287 0.01137 0.02626 0.91890 D30 -1.23192 0.00008 0.01188 0.01127 0.02445 -1.20747 D31 3.02386 0.00003 0.01323 0.00916 0.02372 3.04758 D32 -2.24741 -0.00002 0.01365 0.00850 0.02353 -2.22389 D33 1.91121 0.00008 0.01266 0.00840 0.02171 1.93292 D34 -0.11620 0.00002 0.01401 0.00629 0.02099 -0.09521 D35 -3.05576 0.00002 -0.00121 -0.00311 -0.00478 -3.06054 D36 -0.95440 0.00011 -0.00103 -0.00096 -0.00302 -0.95742 D37 1.13645 0.00007 -0.00013 -0.00323 -0.00443 1.13202 D38 1.09952 0.00000 0.00022 -0.00274 -0.00158 1.09794 D39 -3.08232 0.00009 0.00039 -0.00059 0.00018 -3.08213 D40 -0.99146 0.00005 0.00130 -0.00287 -0.00123 -0.99269 D41 -0.94318 -0.00019 0.00132 -0.00548 -0.00098 -0.94416 D42 1.15817 -0.00011 0.00149 -0.00333 0.00079 1.15896 D43 -3.03416 -0.00015 0.00240 -0.00560 -0.00063 -3.03478 D44 -3.13740 -0.00006 0.00445 -0.00645 -0.00164 -3.13904 D45 -1.00320 -0.00006 0.00489 -0.00719 -0.00203 -1.00523 D46 1.03672 -0.00001 0.00318 -0.00566 -0.00219 1.03453 D47 -1.01603 -0.00007 0.00237 -0.00584 -0.00355 -1.01958 D48 1.11818 -0.00007 0.00281 -0.00657 -0.00394 1.11424 D49 -3.12509 -0.00002 0.00109 -0.00504 -0.00410 -3.12919 D50 1.02728 -0.00013 0.00188 -0.00378 -0.00302 1.02425 D51 -3.12170 -0.00013 0.00232 -0.00451 -0.00342 -3.12512 D52 -1.08179 -0.00008 0.00061 -0.00298 -0.00358 -1.08536 D53 0.76232 0.00001 -0.12045 -0.03822 -0.15711 0.60521 D54 2.89910 0.00001 -0.11964 -0.03987 -0.15699 2.74211 D55 -1.30692 -0.00009 -0.11939 -0.03991 -0.15727 -1.46419 D56 -3.09551 -0.00003 -0.00441 -0.00771 -0.01285 -3.10836 D57 1.05020 -0.00004 -0.00312 -0.00828 -0.01122 1.03898 D58 -0.98501 -0.00015 -0.00217 -0.01000 -0.01200 -0.99701 D59 -1.00064 0.00000 -0.00596 -0.00620 -0.01436 -1.01500 D60 -3.13811 -0.00002 -0.00467 -0.00677 -0.01274 3.13234 D61 1.10986 -0.00012 -0.00372 -0.00849 -0.01351 1.09635 D62 1.08855 0.00003 -0.00474 -0.00747 -0.01334 1.07521 D63 -1.04891 0.00001 -0.00345 -0.00804 -0.01172 -1.06063 D64 -3.08413 -0.00009 -0.00249 -0.00976 -0.01249 -3.09662 D65 0.51045 -0.00001 -0.01323 0.00476 -0.00821 0.50224 D66 2.63731 -0.00004 -0.01424 0.00599 -0.00897 2.62834 D67 -1.61399 0.00002 -0.01439 0.00638 -0.00821 -1.62219 D68 2.03012 0.00004 0.00461 -0.00455 -0.00130 2.02882 D69 2.07586 -0.00006 0.00896 -0.00219 0.00682 2.08268 D70 -0.36272 0.00007 0.11363 0.03998 0.15273 -0.20999 D71 2.86132 -0.00009 0.12161 0.04486 0.16954 3.03086 D72 -0.10595 0.00012 0.01767 -0.00233 0.01706 -0.08889 D73 -0.04656 0.00001 0.02338 0.00129 0.02923 -0.01733 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.113819 0.001800 NO RMS Displacement 0.021628 0.001200 NO Predicted change in Energy=-8.359823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795707 0.757734 -0.416777 2 7 0 1.736273 1.661005 -0.046488 3 6 0 1.103763 2.775728 0.517692 4 6 0 -0.251150 2.525396 0.485712 5 7 0 -0.421306 1.263016 -0.098164 6 6 0 -1.715156 -0.871294 0.234874 7 6 0 -1.709865 0.556088 -0.347673 8 6 0 -3.027077 -3.052763 0.448081 9 6 0 -3.011121 -1.623982 -0.133851 10 6 0 3.191374 1.440525 -0.200106 11 53 0 2.164691 -2.356736 -1.250235 12 1 0 1.038857 -0.233147 -0.844430 13 1 0 1.648829 3.624952 0.894986 14 1 0 -1.078843 3.124649 0.827114 15 1 0 -1.609289 -0.820348 1.328284 16 1 0 -0.848166 -1.430117 -0.144481 17 1 0 -1.875431 0.525694 -1.431673 18 1 0 -2.503663 1.164382 0.100800 19 1 0 -3.936152 -3.591668 0.153085 20 1 0 -2.161729 -3.621424 0.086447 21 1 0 -2.985955 -3.035503 1.545367 22 1 0 -3.888674 -1.063631 0.227190 23 1 0 -3.099997 -1.679905 -1.229459 24 1 0 3.343107 0.440612 -0.622991 25 1 0 3.614882 2.200010 -0.864148 26 1 0 3.676091 1.488729 0.779843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355610 0.000000 3 C 2.245091 1.400349 0.000000 4 C 2.243887 2.231650 1.378215 0.000000 5 N 1.355708 2.194587 2.234593 1.401238 0.000000 6 C 3.063138 4.289996 4.618123 3.707255 2.517984 7 C 2.514623 3.631449 3.686755 2.588543 1.490768 8 C 5.466401 6.719651 7.144227 6.230814 5.070934 9 C 4.499395 5.773779 6.059226 5.021816 3.878553 10 C 2.500474 1.479705 2.579946 3.673998 3.618474 11 I 3.502669 4.216016 5.531123 5.717081 4.595352 12 H 1.106280 2.170464 3.303471 3.323095 2.219796 13 H 3.266416 2.179703 1.077324 2.233035 3.294016 14 H 3.265500 3.290944 2.231872 1.077374 2.180406 15 H 3.364459 4.386330 4.577059 3.707893 2.790423 16 H 2.750120 4.030381 4.683763 4.049649 2.727146 17 H 2.866851 4.031387 4.211683 3.211458 2.106270 18 H 3.364386 4.271462 3.972878 2.659762 2.094165 19 H 6.452328 7.733487 8.128801 7.149011 5.998769 20 H 5.308171 6.566289 7.195343 6.449273 5.188536 21 H 5.704352 6.847674 7.179994 6.286941 5.268386 22 H 5.067099 6.256083 6.304720 5.116594 4.188292 23 H 4.666802 5.995882 6.369991 5.361184 4.137149 24 H 2.575332 2.098483 3.430537 4.300492 3.888778 25 H 3.198132 2.118553 2.923466 4.107822 4.213728 26 H 3.203570 2.115513 2.888246 4.072397 4.196486 6 7 8 9 10 6 C 0.000000 7 C 1.541690 0.000000 8 C 2.554486 3.923273 0.000000 9 C 1.543380 2.547880 1.542826 0.000000 10 C 5.441300 4.982585 7.699279 6.918564 0.000000 11 I 4.411949 4.930654 5.506649 5.345304 4.071368 12 H 3.026006 2.902608 5.113964 4.340699 2.801725 13 H 5.654057 4.716243 8.164293 7.094007 2.889704 14 H 4.089402 2.894101 6.488428 5.215999 4.703850 15 H 1.099704 2.171065 2.787213 2.179174 5.522126 16 H 1.099029 2.174586 2.780604 2.171651 4.955963 17 H 2.180515 1.096993 4.202989 2.755947 5.293976 18 H 2.187167 1.096022 4.263669 2.843862 5.709663 19 H 3.512826 4.734025 1.097206 2.193126 8.732087 20 H 2.790102 4.224245 1.096805 2.181690 7.373001 21 H 2.831276 4.255765 1.098192 2.193809 7.825656 22 H 2.182025 2.775097 2.178941 1.102018 7.521998 23 H 2.171614 2.776630 2.168916 1.100628 7.097746 24 H 5.295569 5.061785 7.343712 6.699106 1.096212 25 H 6.249005 5.596621 8.569083 7.685061 1.094134 26 H 5.910350 5.581186 8.103559 7.432537 1.094337 11 12 13 14 15 11 I 0.000000 12 H 2.437583 0.000000 13 H 6.375631 4.275811 0.000000 14 H 6.699364 4.307378 2.774004 0.000000 15 H 4.822051 3.475366 5.528450 4.011925 0.000000 16 H 3.340453 2.341692 5.733166 4.662950 1.766398 17 H 4.966278 3.068187 5.238239 3.534295 3.082211 18 H 6.001425 3.923773 4.891658 2.529880 2.499155 19 H 6.380804 6.084851 9.155437 7.329901 3.804682 20 H 4.701496 4.752967 8.227031 6.872462 3.113419 21 H 5.899599 5.455588 8.140385 6.488485 2.617107 22 H 6.363814 5.110639 7.286473 5.079050 2.543067 23 H 5.308058 4.401303 7.430081 5.603418 3.082709 24 H 3.099557 2.410924 3.913419 5.372196 5.470257 25 H 4.797505 3.543522 2.998396 5.074089 6.420380 26 H 4.603601 3.543744 2.947287 5.028704 5.793777 16 17 18 19 20 16 H 0.000000 17 H 2.556822 0.000000 18 H 3.087436 1.775126 0.000000 19 H 3.781072 4.869364 4.967371 0.000000 20 H 2.565268 4.425522 4.798027 1.775923 0.000000 21 H 3.162751 4.772647 4.467484 1.775006 1.775134 22 H 3.084986 3.054657 2.626456 2.529568 3.089409 23 H 2.512033 2.530833 3.196118 2.503082 2.526153 24 H 4.614691 5.281510 5.935692 8.357583 6.877983 25 H 5.797806 5.767925 6.280147 9.570602 8.256026 26 H 5.462869 6.052903 6.225404 9.173304 7.789390 21 22 23 24 25 21 H 0.000000 22 H 2.537868 0.000000 23 H 3.090358 1.767379 0.000000 24 H 7.539375 7.435335 6.810138 0.000000 25 H 8.762843 8.255043 7.763813 1.796525 0.000000 26 H 8.089348 8.002851 7.745508 1.782517 1.792309 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.627299 1.316434 -0.226488 2 7 0 -0.406793 2.606681 0.126098 3 6 0 -1.637934 3.253649 0.289504 4 6 0 -2.617859 2.319636 0.030964 5 7 0 -1.967335 1.119832 -0.286457 6 6 0 -2.078410 -1.342979 0.225857 7 6 0 -2.605135 -0.180623 -0.639185 8 6 0 -2.146214 -3.864315 0.630410 9 6 0 -2.665050 -2.695062 -0.232125 10 6 0 0.940702 3.182686 0.331044 11 53 0 2.268933 -0.646236 -0.057793 12 1 0 0.183603 0.577309 -0.367865 13 1 0 -1.717576 4.288550 0.578061 14 1 0 -3.691113 2.411041 0.053453 15 1 0 -2.335393 -1.160321 1.279396 16 1 0 -0.981685 -1.382283 0.166574 17 1 0 -2.409993 -0.376970 -1.700675 18 1 0 -3.686231 -0.055403 -0.509505 19 1 0 -2.541760 -4.824739 0.276871 20 1 0 -1.051173 -3.911439 0.589823 21 1 0 -2.440931 -3.744202 1.681477 22 1 0 -3.765855 -2.661483 -0.192840 23 1 0 -2.391036 -2.873050 -1.283134 24 1 0 1.679609 2.387700 0.177117 25 1 0 1.109026 3.997838 -0.379114 26 1 0 1.029134 3.555816 1.355996 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5443156 0.4133010 0.2411939 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.2643613404 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15638. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709178469 A.U. after 17 cycles Convg = 0.4289D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15638. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913402 0.000709576 -0.000215705 2 7 -0.000234996 -0.000237642 -0.000190448 3 6 -0.000220766 -0.000228399 0.000735400 4 6 0.000437152 0.000306036 0.000277854 5 7 -0.000638932 -0.000599254 -0.000414333 6 6 0.000586814 0.000486285 0.000382157 7 6 0.000365211 0.000460170 0.000180194 8 6 0.000137113 0.000206913 -0.000356864 9 6 -0.000439961 -0.000163508 -0.000058819 10 6 0.000190447 0.000119830 0.000341971 11 53 -0.000020547 0.000182389 0.000023964 12 1 -0.000529058 -0.000249390 0.000119108 13 1 0.000018635 0.000066350 -0.000132547 14 1 -0.000084555 -0.000026014 -0.000136119 15 1 -0.000137139 0.000198109 -0.000016557 16 1 -0.000592372 -0.000773357 -0.000360708 17 1 -0.000037958 -0.000268276 0.000036554 18 1 0.000107638 0.000260307 -0.000099374 19 1 -0.000093433 0.000088084 -0.000045561 20 1 -0.000000694 -0.000536277 0.000256856 21 1 0.000134325 0.000021937 0.000042360 22 1 0.000009597 -0.000127359 0.000061829 23 1 0.000147645 0.000058671 -0.000026082 24 1 0.000095411 -0.000106150 -0.000137675 25 1 -0.000013444 -0.000176844 -0.000263851 26 1 -0.000099536 0.000327816 -0.000003605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913402 RMS 0.000312079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000644233 RMS 0.000165792 Search for a local minimum. Step number 16 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -1.27D-04 DEPred=-8.36D-05 R= 1.52D+00 SS= 1.41D+00 RLast= 4.44D-01 DXNew= 4.5669D+00 1.3332D+00 Trust test= 1.52D+00 RLast= 4.44D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00034 0.00259 0.00407 0.00467 0.00544 Eigenvalues --- 0.00643 0.00676 0.00726 0.00910 0.00985 Eigenvalues --- 0.01141 0.01728 0.02056 0.02211 0.03461 Eigenvalues --- 0.03695 0.03818 0.04387 0.04591 0.04690 Eigenvalues --- 0.05217 0.05444 0.05769 0.06261 0.07337 Eigenvalues --- 0.07484 0.07729 0.08128 0.08941 0.09420 Eigenvalues --- 0.09938 0.11339 0.12263 0.13778 0.15565 Eigenvalues --- 0.15708 0.15981 0.16066 0.16178 0.16347 Eigenvalues --- 0.16824 0.18314 0.18599 0.21171 0.22992 Eigenvalues --- 0.24269 0.24865 0.27071 0.27762 0.28163 Eigenvalues --- 0.30081 0.33007 0.33594 0.34983 0.35081 Eigenvalues --- 0.36167 0.36500 0.37103 0.37176 0.37222 Eigenvalues --- 0.37227 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37243 0.37264 0.39458 Eigenvalues --- 0.44360 0.55713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.34982141D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33456 -0.26686 -0.16607 0.05163 0.04675 Iteration 1 RMS(Cart)= 0.01642113 RMS(Int)= 0.00071595 Iteration 2 RMS(Cart)= 0.00033067 RMS(Int)= 0.00013275 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00013275 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56173 -0.00001 0.00016 -0.00056 -0.00040 2.56133 R2 2.56192 0.00011 -0.00020 -0.00052 -0.00082 2.56110 R3 2.09057 0.00012 0.00038 0.00027 0.00053 2.09109 R4 2.64628 0.00015 0.00018 -0.00011 0.00005 2.64632 R5 2.79624 0.00014 0.00015 0.00054 0.00069 2.79693 R6 2.60445 -0.00027 -0.00037 -0.00060 -0.00099 2.60346 R7 2.03585 0.00001 -0.00003 0.00010 0.00007 2.03592 R8 2.64796 0.00026 0.00059 0.00058 0.00118 2.64914 R9 2.03594 0.00001 -0.00006 0.00006 0.00000 2.03594 R10 2.81714 -0.00031 -0.00051 -0.00083 -0.00137 2.81578 R11 2.91337 0.00030 -0.00020 0.00139 0.00124 2.91462 R12 2.91657 0.00028 0.00041 0.00093 0.00129 2.91786 R13 2.07814 -0.00002 0.00003 0.00010 0.00013 2.07827 R14 2.07686 -0.00005 -0.00016 -0.00029 -0.00045 2.07642 R15 2.07302 -0.00002 0.00008 -0.00005 0.00003 2.07305 R16 2.07118 0.00003 -0.00006 0.00013 0.00007 2.07125 R17 2.91552 0.00007 0.00041 0.00053 0.00091 2.91643 R18 2.07342 0.00004 0.00003 0.00015 0.00019 2.07360 R19 2.07266 0.00019 -0.00014 0.00060 0.00059 2.07325 R20 2.07528 0.00005 -0.00004 0.00016 0.00012 2.07540 R21 2.08251 -0.00006 0.00004 -0.00012 -0.00008 2.08243 R22 2.07989 0.00001 -0.00009 0.00010 0.00001 2.07990 R23 2.07154 0.00016 0.00031 0.00058 0.00088 2.07242 R24 2.06761 0.00004 0.00019 0.00018 0.00037 2.06798 R25 2.06800 -0.00004 -0.00001 -0.00005 -0.00006 2.06794 R26 4.60636 0.00002 0.00104 0.00896 0.00988 4.61624 R27 6.31254 -0.00006 0.03149 0.03782 0.06929 6.38183 R28 8.88454 0.00007 0.04542 0.04004 0.08559 8.97013 A1 1.88632 0.00003 -0.00002 0.00047 0.00047 1.88679 A2 2.15305 0.00054 -0.00103 0.00156 0.00047 2.15352 A3 2.24207 -0.00057 0.00123 -0.00235 -0.00110 2.24097 A4 1.90400 -0.00002 -0.00007 -0.00002 -0.00008 1.90392 A5 2.15874 0.00039 0.00054 0.00191 0.00243 2.16118 A6 2.22007 -0.00037 -0.00046 -0.00171 -0.00218 2.21789 A7 1.86514 0.00004 0.00018 -0.00012 0.00004 1.86518 A8 2.14130 -0.00004 0.00025 -0.00019 0.00005 2.14136 A9 2.27666 0.00000 -0.00045 0.00041 -0.00005 2.27662 A10 1.86783 0.00007 -0.00015 0.00023 0.00010 1.86792 A11 2.27428 0.00008 0.00026 0.00096 0.00120 2.27548 A12 2.14105 -0.00015 -0.00012 -0.00116 -0.00129 2.13976 A13 1.90148 -0.00012 0.00005 -0.00056 -0.00052 1.90096 A14 2.16501 0.00033 0.00129 0.00239 0.00380 2.16881 A15 2.21669 -0.00021 -0.00134 -0.00183 -0.00327 2.21342 A16 1.94350 0.00028 -0.00034 0.00145 0.00105 1.94455 A17 1.90972 -0.00018 0.00037 -0.00061 -0.00030 1.90942 A18 1.91520 0.00021 -0.00053 0.00041 0.00031 1.91551 A19 1.91874 0.00003 -0.00068 0.00086 0.00026 1.91900 A20 1.90919 -0.00046 0.00133 -0.00427 -0.00324 1.90595 A21 1.86587 0.00011 -0.00015 0.00217 0.00196 1.86783 A22 1.95926 0.00029 0.00014 0.00221 0.00252 1.96178 A23 1.88492 0.00008 0.00036 0.00046 0.00084 1.88576 A24 1.86957 -0.00028 0.00068 -0.00294 -0.00239 1.86718 A25 1.92540 -0.00027 0.00020 -0.00183 -0.00167 1.92373 A26 1.93558 0.00014 -0.00137 0.00182 0.00041 1.93599 A27 1.88641 0.00005 0.00004 0.00017 0.00023 1.88665 A28 1.94122 -0.00014 0.00037 -0.00103 -0.00061 1.94062 A29 1.92583 0.00030 -0.00084 0.00326 0.00236 1.92819 A30 1.94114 -0.00009 -0.00012 -0.00127 -0.00141 1.93973 A31 1.88640 -0.00008 0.00003 0.00028 0.00025 1.88665 A32 1.88324 0.00010 0.00007 0.00013 0.00020 1.88344 A33 1.88394 -0.00009 0.00052 -0.00143 -0.00081 1.88313 A34 1.95003 -0.00005 -0.00029 0.00014 -0.00030 1.94973 A35 1.92028 0.00002 -0.00014 -0.00019 -0.00037 1.91991 A36 1.90753 -0.00002 0.00002 -0.00066 -0.00052 1.90701 A37 1.91674 0.00003 0.00004 0.00008 0.00026 1.91700 A38 1.90453 -0.00001 0.00007 -0.00009 -0.00007 1.90446 A39 1.86258 0.00004 0.00033 0.00075 0.00106 1.86363 A40 1.88817 0.00015 -0.00033 0.00168 0.00135 1.88952 A41 1.91794 -0.00001 0.00022 -0.00113 -0.00091 1.91703 A42 1.91350 -0.00018 -0.00030 -0.00105 -0.00135 1.91215 A43 1.92352 -0.00019 -0.00019 -0.00216 -0.00235 1.92117 A44 1.90109 0.00018 0.00064 0.00247 0.00311 1.90420 A45 1.91926 0.00006 -0.00005 0.00024 0.00019 1.91945 A46 0.77655 0.00035 -0.00078 0.00204 0.00165 0.77820 A47 1.33049 0.00029 -0.00430 -0.00212 -0.00640 1.32409 A48 0.55581 -0.00006 -0.00333 -0.00388 -0.00755 0.54827 A49 2.81202 -0.00010 -0.00027 0.00012 -0.00028 2.81174 A50 2.88323 -0.00064 -0.00608 -0.01001 -0.01496 2.86828 A51 2.31897 -0.00034 -0.00299 -0.00435 -0.00706 2.31192 D1 -0.00509 0.00011 0.00132 0.00055 0.00187 -0.00322 D2 3.10901 0.00012 0.00177 0.00712 0.00890 3.11791 D3 -3.08804 0.00008 -0.00169 0.00619 0.00448 -3.08356 D4 0.02606 0.00009 -0.00125 0.01275 0.01151 0.03757 D5 0.00463 -0.00005 -0.00067 -0.00036 -0.00103 0.00360 D6 -3.13797 -0.00006 -0.00124 0.00046 -0.00077 -3.13874 D7 3.08367 0.00002 0.00245 -0.00619 -0.00374 3.07993 D8 -0.05893 0.00002 0.00188 -0.00537 -0.00348 -0.06241 D9 0.65235 0.00008 -0.00002 -0.00794 -0.00791 0.64444 D10 -2.41804 0.00002 -0.00361 -0.00124 -0.00481 -2.42285 D11 0.00358 -0.00012 -0.00146 -0.00054 -0.00199 0.00158 D12 3.13275 0.00005 -0.00380 0.00685 0.00304 3.13579 D13 -3.10930 -0.00014 -0.00195 -0.00747 -0.00941 -3.11870 D14 0.01988 0.00003 -0.00429 -0.00009 -0.00437 0.01550 D15 -0.02784 -0.00007 -0.00969 -0.03679 -0.04647 -0.07431 D16 2.07295 -0.00022 -0.00998 -0.03906 -0.04905 2.02390 D17 -2.09888 -0.00027 -0.01009 -0.04015 -0.05024 -2.14912 D18 3.08113 -0.00005 -0.00914 -0.02895 -0.03809 3.04304 D19 -1.10126 -0.00020 -0.00944 -0.03123 -0.04067 -1.14193 D20 1.01009 -0.00025 -0.00955 -0.03231 -0.04186 0.96823 D21 -0.00071 0.00009 0.00102 0.00031 0.00132 0.00061 D22 3.13362 0.00013 -0.00267 0.00506 0.00239 3.13601 D23 -3.12857 -0.00010 0.00360 -0.00785 -0.00425 -3.13281 D24 0.00576 -0.00006 -0.00008 -0.00310 -0.00318 0.00258 D25 -0.00239 -0.00002 -0.00024 0.00002 -0.00021 -0.00261 D26 3.14025 -0.00002 0.00035 -0.00082 -0.00049 3.13976 D27 -3.13740 -0.00006 0.00310 -0.00430 -0.00119 -3.13859 D28 0.00524 -0.00006 0.00369 -0.00514 -0.00147 0.00378 D29 0.91890 0.00003 0.00622 0.01290 0.01914 0.93804 D30 -1.20747 0.00013 0.00563 0.01347 0.01906 -1.18842 D31 3.04758 0.00019 0.00506 0.01455 0.01959 3.06716 D32 -2.22389 0.00002 0.00554 0.01387 0.01945 -2.20444 D33 1.93292 0.00013 0.00496 0.01444 0.01936 1.95229 D34 -0.09521 0.00018 0.00438 0.01551 0.01990 -0.07532 D35 -3.06054 0.00007 -0.00045 -0.00093 -0.00147 -3.06201 D36 -0.95742 0.00017 0.00023 -0.00013 0.00013 -0.95729 D37 1.13202 0.00014 -0.00047 0.00007 -0.00040 1.13162 D38 1.09794 -0.00003 0.00036 -0.00256 -0.00227 1.09566 D39 -3.08213 0.00008 0.00105 -0.00176 -0.00067 -3.08281 D40 -0.99269 0.00004 0.00035 -0.00156 -0.00121 -0.99390 D41 -0.94416 -0.00019 0.00064 -0.00507 -0.00464 -0.94880 D42 1.15896 -0.00008 0.00133 -0.00427 -0.00304 1.15592 D43 -3.03478 -0.00011 0.00063 -0.00407 -0.00358 -3.03836 D44 -3.13904 -0.00006 -0.00172 -0.00986 -0.01158 3.13256 D45 -1.00523 -0.00005 -0.00197 -0.00980 -0.01171 -1.01694 D46 1.03453 0.00000 -0.00164 -0.00939 -0.01095 1.02358 D47 -1.01958 -0.00009 -0.00194 -0.00908 -0.01109 -1.03067 D48 1.11424 -0.00008 -0.00218 -0.00901 -0.01122 1.10302 D49 -3.12919 -0.00003 -0.00185 -0.00861 -0.01046 -3.13965 D50 1.02425 -0.00020 -0.00173 -0.00845 -0.01047 1.01378 D51 -3.12512 -0.00019 -0.00198 -0.00839 -0.01060 -3.13572 D52 -1.08536 -0.00014 -0.00165 -0.00798 -0.00984 -1.09520 D53 0.60521 -0.00006 -0.03172 -0.03046 -0.06223 0.54298 D54 2.74211 0.00012 -0.03161 -0.03115 -0.06283 2.67928 D55 -1.46419 -0.00003 -0.03179 -0.03120 -0.06316 -1.52735 D56 -3.10836 -0.00006 -0.00443 -0.00622 -0.01070 -3.11907 D57 1.03898 -0.00007 -0.00408 -0.00612 -0.01021 1.02877 D58 -0.99701 -0.00012 -0.00454 -0.00702 -0.01159 -1.00860 D59 -1.01500 -0.00005 -0.00470 -0.00437 -0.00922 -1.02422 D60 3.13234 -0.00006 -0.00436 -0.00428 -0.00873 3.12361 D61 1.09635 -0.00012 -0.00482 -0.00518 -0.01011 1.08624 D62 1.07521 -0.00003 -0.00469 -0.00484 -0.00960 1.06562 D63 -1.06063 -0.00003 -0.00434 -0.00474 -0.00910 -1.06974 D64 -3.09662 -0.00009 -0.00480 -0.00564 -0.01048 -3.10710 D65 0.50224 -0.00006 0.00168 0.00285 0.00446 0.50669 D66 2.62834 -0.00010 0.00164 0.00377 0.00532 2.63367 D67 -1.62219 -0.00007 0.00202 0.00333 0.00527 -1.61693 D68 2.02882 0.00014 -0.00346 0.00038 -0.00298 2.02584 D69 2.08268 0.00005 -0.00082 0.00423 0.00346 2.08613 D70 -0.20999 0.00002 0.03095 0.03053 0.06134 -0.14865 D71 3.03086 -0.00013 0.03642 0.03822 0.07443 3.10529 D72 -0.08889 0.00016 0.00038 -0.00335 -0.00293 -0.09182 D73 -0.01733 0.00007 0.00434 0.00237 0.00676 -0.01057 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.103711 0.001800 NO RMS Displacement 0.016506 0.001200 NO Predicted change in Energy=-4.471160D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803733 0.756537 -0.419734 2 7 0 1.740814 1.660148 -0.042280 3 6 0 1.104089 2.767872 0.530938 4 6 0 -0.249511 2.513934 0.494660 5 7 0 -0.415154 1.255043 -0.099456 6 6 0 -1.721859 -0.872780 0.240559 7 6 0 -1.703055 0.550238 -0.354003 8 6 0 -3.039434 -3.052176 0.448477 9 6 0 -3.019125 -1.622517 -0.132438 10 6 0 3.197367 1.453152 -0.204209 11 53 0 2.187982 -2.352785 -1.269752 12 1 0 1.050155 -0.231949 -0.851759 13 1 0 1.645774 3.617343 0.912620 14 1 0 -1.080423 3.107587 0.838019 15 1 0 -1.624242 -0.813028 1.334359 16 1 0 -0.857045 -1.441037 -0.128933 17 1 0 -1.859731 0.509945 -1.439018 18 1 0 -2.497199 1.167161 0.081989 19 1 0 -3.954198 -3.584806 0.159358 20 1 0 -2.179962 -3.627456 0.082384 21 1 0 -2.991184 -3.034629 1.545529 22 1 0 -3.896066 -1.060319 0.227082 23 1 0 -3.104433 -1.677503 -1.228383 24 1 0 3.359273 0.441737 -0.596037 25 1 0 3.602832 2.194678 -0.899405 26 1 0 3.690604 1.543610 0.768436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355398 0.000000 3 C 2.244874 1.400374 0.000000 4 C 2.243632 2.231289 1.377692 0.000000 5 N 1.355276 2.194442 2.234759 1.401863 0.000000 6 C 3.077219 4.299515 4.617862 3.701649 2.520062 7 C 2.516122 3.631708 3.685252 2.586334 1.490045 8 C 5.479965 6.730350 7.144826 6.226346 5.073382 9 C 4.511838 5.782823 6.059412 5.017394 3.880992 10 C 2.502241 1.480073 2.578903 3.673506 3.619466 11 I 3.508071 4.220223 5.535200 5.721842 4.600254 12 H 1.106560 2.170783 3.303587 3.322928 2.219062 13 H 3.266253 2.179789 1.077360 2.232557 3.294266 14 H 3.264876 3.290802 2.231994 1.077373 2.180220 15 H 3.381633 4.397197 4.572977 3.696438 2.791887 16 H 2.769852 4.046446 4.690031 4.049662 2.732212 17 H 2.862479 4.029611 4.214640 3.216814 2.106276 18 H 3.363999 4.268400 3.966499 2.652583 2.091783 19 H 6.466878 7.744892 8.129013 7.143651 6.001328 20 H 5.326721 6.583827 7.203222 6.450836 5.194844 21 H 5.712845 6.852290 7.174237 6.277551 5.267180 22 H 5.080103 6.264815 6.304674 5.113144 4.193360 23 H 4.674637 6.001931 6.369319 5.356081 4.136003 24 H 2.580885 2.100140 3.430282 4.301971 3.892861 25 H 3.183283 2.118371 2.935668 4.109245 4.203219 26 H 3.219512 2.114835 2.871460 4.067062 4.206395 6 7 8 9 10 6 C 0.000000 7 C 1.542348 0.000000 8 C 2.555191 3.925210 0.000000 9 C 1.544063 2.549901 1.543308 0.000000 10 C 5.459539 4.985161 7.721507 6.936114 0.000000 11 I 4.445033 4.940274 5.546831 5.379660 4.079142 12 H 3.047603 2.905124 5.135078 4.360062 2.805247 13 H 5.652771 4.714459 8.163890 7.092924 2.887641 14 H 4.075747 2.889398 6.475504 5.203291 4.703496 15 H 1.099772 2.171468 2.793088 2.180015 5.545330 16 H 1.098792 2.175216 2.773444 2.169686 4.981993 17 H 2.179889 1.097008 4.200362 2.756581 5.290429 18 H 2.188070 1.096060 4.269793 2.846170 5.708922 19 H 3.513547 4.736008 1.097304 2.193190 8.755460 20 H 2.796984 4.227411 1.097116 2.184062 7.403404 21 H 2.826256 4.256615 1.098253 2.193266 7.842189 22 H 2.182321 2.782238 2.179525 1.101973 7.537927 23 H 2.171838 2.773307 2.169288 1.100635 7.110740 24 H 5.314674 5.069273 7.364909 6.720122 1.096679 25 H 6.249892 5.581585 8.571229 7.681766 1.094330 26 H 5.950828 5.598055 8.155798 7.473714 1.094305 11 12 13 14 15 11 I 0.000000 12 H 2.442809 0.000000 13 H 6.379590 4.276078 0.000000 14 H 6.703792 4.306647 2.774449 0.000000 15 H 4.866755 3.502737 5.522596 3.989149 0.000000 16 H 3.377121 2.371030 5.739002 4.655627 1.767543 17 H 4.960630 3.059855 5.241631 3.541181 3.081774 18 H 6.013996 3.925954 4.884422 2.518748 2.500326 19 H 6.425465 6.107990 9.154127 7.314867 3.806845 20 H 4.746787 4.778676 8.234844 6.865914 3.130059 21 H 5.934179 5.471236 8.133308 6.471352 2.616989 22 H 6.397391 5.129833 7.284399 5.066806 2.539369 23 H 5.335483 4.414983 7.428577 5.591397 3.083169 24 H 3.104057 2.418941 3.911087 5.373470 5.489653 25 H 4.776859 3.522350 3.022827 5.077885 6.431042 26 H 4.646933 3.570661 2.915902 5.021311 5.841370 16 17 18 19 20 16 H 0.000000 17 H 2.555001 0.000000 18 H 3.088250 1.775320 0.000000 19 H 3.777725 4.869145 4.970917 0.000000 20 H 2.564214 4.419875 4.805100 1.776417 0.000000 21 H 3.146094 4.769875 4.476718 1.775264 1.774914 22 H 3.083397 3.064029 2.634301 2.526064 3.091302 23 H 2.513058 2.525584 3.190285 2.507135 2.524892 24 H 4.641160 5.287086 5.940053 8.382751 6.906642 25 H 5.805390 5.741873 6.263330 9.572466 8.264494 26 H 5.513121 6.061975 6.237134 9.225759 7.853288 21 22 23 24 25 21 H 0.000000 22 H 2.540672 0.000000 23 H 3.090179 1.768043 0.000000 24 H 7.549817 7.454773 6.831584 0.000000 25 H 8.763812 8.252117 7.751737 1.795594 0.000000 26 H 8.136980 8.039345 7.780449 1.784851 1.792564 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581131 1.335243 -0.227752 2 7 0 -0.321823 2.616803 0.129276 3 6 0 -1.532965 3.299865 0.295442 4 6 0 -2.540175 2.397695 0.031527 5 7 0 -1.925955 1.179359 -0.290359 6 6 0 -2.141939 -1.277181 0.228753 7 6 0 -2.606778 -0.096775 -0.648404 8 6 0 -2.304636 -3.795226 0.631221 9 6 0 -2.775265 -2.607145 -0.234094 10 6 0 1.041761 3.156860 0.328251 11 53 0 2.258480 -0.717529 -0.056590 12 1 0 0.206652 0.570955 -0.368238 13 1 0 -1.581428 4.336436 0.585056 14 1 0 -3.610308 2.520746 0.051688 15 1 0 -2.407799 -1.079898 1.277511 16 1 0 -1.047420 -1.363663 0.185241 17 1 0 -2.401946 -0.306245 -1.705567 18 1 0 -3.683913 0.072972 -0.537442 19 1 0 -2.741764 -4.738757 0.280871 20 1 0 -1.212359 -3.890131 0.591374 21 1 0 -2.593415 -3.658767 1.682005 22 1 0 -3.874242 -2.532853 -0.201294 23 1 0 -2.500651 -2.794331 -1.283354 24 1 0 1.757481 2.333919 0.213280 25 1 0 1.244017 3.936796 -0.412256 26 1 0 1.128869 3.568745 1.338334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5428283 0.4102721 0.2399363 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.8838261746 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15638. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709266213 A.U. after 12 cycles Convg = 0.5267D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15638. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001105839 -0.000253183 -0.000571148 2 7 0.000127290 -0.000108790 0.000002467 3 6 -0.000040171 0.000085167 0.000371763 4 6 0.000006212 -0.000067391 0.000217435 5 7 -0.000654604 0.000137443 0.000025796 6 6 0.000441624 0.000491298 0.000288734 7 6 0.000103834 -0.000019800 0.000097885 8 6 0.000101404 0.000387182 -0.000245781 9 6 -0.000078623 -0.000115996 0.000055722 10 6 0.000013375 -0.000048032 0.000255598 11 53 -0.000164388 0.000494015 0.000181290 12 1 -0.000502165 -0.000066293 0.000013451 13 1 0.000034021 -0.000013700 -0.000059800 14 1 -0.000011843 0.000024362 -0.000052302 15 1 -0.000073984 0.000072507 -0.000095405 16 1 -0.000246010 -0.000557955 -0.000327792 17 1 0.000023015 -0.000156034 0.000070246 18 1 -0.000071812 0.000049456 -0.000161798 19 1 0.000001009 0.000078199 -0.000036377 20 1 -0.000127161 -0.000284713 0.000195107 21 1 0.000050636 -0.000062172 0.000042327 22 1 -0.000019976 -0.000197787 0.000007283 23 1 0.000061792 0.000082110 -0.000013713 24 1 -0.000075354 0.000060926 -0.000035706 25 1 0.000064040 -0.000223855 -0.000145220 26 1 -0.000068003 0.000213036 -0.000080062 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105839 RMS 0.000243252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000469075 RMS 0.000112936 Search for a local minimum. Step number 17 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -8.77D-05 DEPred=-4.47D-05 R= 1.96D+00 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 4.5669D+00 6.7561D-01 Trust test= 1.96D+00 RLast= 2.25D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00033 0.00179 0.00369 0.00428 0.00474 Eigenvalues --- 0.00645 0.00676 0.00721 0.00891 0.00994 Eigenvalues --- 0.01159 0.01767 0.02123 0.02242 0.03464 Eigenvalues --- 0.03683 0.03802 0.04432 0.04598 0.04713 Eigenvalues --- 0.05209 0.05467 0.05773 0.06265 0.07330 Eigenvalues --- 0.07505 0.07672 0.08128 0.08918 0.09433 Eigenvalues --- 0.09905 0.11353 0.12283 0.13734 0.15573 Eigenvalues --- 0.15750 0.15975 0.16034 0.16204 0.16477 Eigenvalues --- 0.16590 0.18322 0.18518 0.21186 0.23013 Eigenvalues --- 0.24253 0.25507 0.27167 0.27846 0.28157 Eigenvalues --- 0.29995 0.33148 0.33758 0.35053 0.35515 Eigenvalues --- 0.36252 0.36605 0.37166 0.37188 0.37209 Eigenvalues --- 0.37227 0.37228 0.37230 0.37230 0.37231 Eigenvalues --- 0.37234 0.37241 0.37260 0.37375 0.39528 Eigenvalues --- 0.44356 0.55981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.48586907D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75334 -0.48697 -0.35753 -0.13480 0.22597 Iteration 1 RMS(Cart)= 0.02256476 RMS(Int)= 0.00097041 Iteration 2 RMS(Cart)= 0.00064382 RMS(Int)= 0.00056116 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00056115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056115 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56133 -0.00003 0.00013 -0.00088 -0.00075 2.56059 R2 2.56110 0.00047 0.00017 0.00105 0.00095 2.56205 R3 2.09109 -0.00041 0.00096 -0.00140 -0.00088 2.09021 R4 2.64632 0.00021 0.00101 -0.00009 0.00081 2.64713 R5 2.79693 -0.00007 0.00040 -0.00009 0.00031 2.79724 R6 2.60346 0.00014 -0.00137 0.00098 -0.00046 2.60300 R7 2.03592 -0.00002 0.00000 0.00003 0.00003 2.03595 R8 2.64914 0.00009 0.00195 -0.00050 0.00152 2.65066 R9 2.03594 0.00001 -0.00011 0.00016 0.00005 2.03599 R10 2.81578 -0.00001 -0.00165 -0.00001 -0.00165 2.81413 R11 2.91462 -0.00005 0.00090 -0.00042 0.00053 2.91515 R12 2.91786 0.00002 0.00163 -0.00023 0.00127 2.91913 R13 2.07827 -0.00010 -0.00012 -0.00014 -0.00026 2.07800 R14 2.07642 0.00000 -0.00016 -0.00020 -0.00038 2.07604 R15 2.07305 -0.00007 0.00003 -0.00019 -0.00016 2.07289 R16 2.07125 0.00002 -0.00007 0.00027 0.00020 2.07145 R17 2.91643 -0.00017 0.00127 -0.00109 0.00000 2.91643 R18 2.07360 -0.00003 0.00007 0.00002 0.00009 2.07369 R19 2.07325 0.00000 0.00007 0.00014 0.00067 2.07392 R20 2.07540 0.00005 0.00003 0.00032 0.00035 2.07575 R21 2.08243 -0.00008 -0.00020 -0.00020 -0.00040 2.08203 R22 2.07990 0.00000 -0.00018 0.00025 0.00007 2.07997 R23 2.07242 -0.00006 0.00081 -0.00018 0.00063 2.07305 R24 2.06798 -0.00003 0.00035 0.00002 0.00037 2.06836 R25 2.06794 -0.00009 -0.00022 -0.00021 -0.00043 2.06751 R26 4.61624 -0.00033 0.00586 -0.02455 -0.01908 4.59716 R27 6.38183 -0.00019 0.02939 0.01724 0.04654 6.42837 R28 8.97013 0.00004 0.02055 0.03857 0.05958 9.02971 A1 1.88679 0.00001 0.00007 0.00028 0.00044 1.88723 A2 2.15352 0.00019 0.00248 -0.00142 0.00081 2.15433 A3 2.24097 -0.00021 -0.00262 0.00038 -0.00218 2.23879 A4 1.90392 0.00001 -0.00002 0.00011 0.00009 1.90401 A5 2.16118 -0.00011 0.00222 -0.00095 0.00124 2.16242 A6 2.21789 0.00011 -0.00205 0.00085 -0.00123 2.21666 A7 1.86518 0.00003 0.00024 -0.00009 0.00008 1.86526 A8 2.14136 -0.00006 0.00036 -0.00069 -0.00030 2.14106 A9 2.27662 0.00004 -0.00057 0.00079 0.00024 2.27686 A10 1.86792 0.00003 0.00009 -0.00001 0.00016 1.86809 A11 2.27548 -0.00001 0.00102 0.00014 0.00111 2.27659 A12 2.13976 -0.00002 -0.00113 -0.00007 -0.00126 2.13850 A13 1.90096 -0.00008 -0.00037 -0.00029 -0.00077 1.90019 A14 2.16881 -0.00007 0.00297 -0.00029 0.00329 2.17209 A15 2.21342 0.00015 -0.00260 0.00058 -0.00253 2.21089 A16 1.94455 0.00006 0.00080 0.00085 0.00194 1.94649 A17 1.90942 -0.00009 0.00056 -0.00023 -0.00007 1.90935 A18 1.91551 0.00022 -0.00089 -0.00096 -0.00116 1.91435 A19 1.91900 0.00002 -0.00001 0.00064 0.00119 1.92019 A20 1.90595 -0.00024 -0.00272 -0.00135 -0.00596 1.89999 A21 1.86783 0.00003 0.00228 0.00104 0.00413 1.87195 A22 1.96178 0.00001 0.00124 -0.00071 0.00063 1.96241 A23 1.88576 0.00007 0.00127 -0.00018 0.00160 1.88737 A24 1.86718 0.00000 -0.00098 0.00120 -0.00036 1.86681 A25 1.92373 -0.00006 -0.00157 -0.00158 -0.00364 1.92008 A26 1.93599 0.00000 -0.00014 0.00169 0.00198 1.93797 A27 1.88665 -0.00002 0.00021 -0.00037 -0.00014 1.88651 A28 1.94062 -0.00009 -0.00078 -0.00056 -0.00147 1.93914 A29 1.92819 0.00018 0.00206 0.00085 0.00375 1.93194 A30 1.93973 0.00000 -0.00156 0.00074 -0.00107 1.93865 A31 1.88665 -0.00007 0.00070 -0.00028 0.00046 1.88711 A32 1.88344 0.00004 0.00018 0.00004 0.00029 1.88373 A33 1.88313 -0.00007 -0.00058 -0.00084 -0.00202 1.88111 A34 1.94973 -0.00001 -0.00083 0.00040 -0.00061 1.94912 A35 1.91991 0.00009 0.00035 0.00103 0.00176 1.92167 A36 1.90701 -0.00004 -0.00105 -0.00018 -0.00150 1.90551 A37 1.91700 -0.00009 -0.00010 -0.00142 -0.00155 1.91545 A38 1.90446 0.00005 0.00012 0.00055 0.00081 1.90527 A39 1.86363 0.00001 0.00162 -0.00042 0.00117 1.86480 A40 1.88952 -0.00013 0.00029 -0.00057 -0.00029 1.88923 A41 1.91703 0.00018 -0.00027 0.00167 0.00141 1.91844 A42 1.91215 -0.00006 -0.00127 -0.00030 -0.00157 1.91058 A43 1.92117 -0.00013 -0.00241 -0.00280 -0.00521 1.91597 A44 1.90420 0.00016 0.00348 0.00208 0.00556 1.90976 A45 1.91945 -0.00002 0.00020 -0.00009 0.00012 1.91956 A46 0.77820 0.00011 0.00220 0.00196 0.00493 0.78313 A47 1.32409 0.00004 0.00044 -0.00228 -0.00219 1.32189 A48 0.54827 -0.00007 -0.00137 -0.00400 -0.00660 0.54167 A49 2.81174 -0.00043 0.00328 -0.00363 -0.00183 2.80991 A50 2.86828 -0.00038 -0.01345 -0.00918 -0.01905 2.84922 A51 2.31192 -0.00023 -0.00301 -0.00510 -0.00786 2.30405 D1 -0.00322 -0.00001 0.00327 -0.00300 0.00026 -0.00296 D2 3.11791 -0.00001 0.00905 -0.00252 0.00650 3.12441 D3 -3.08356 0.00000 0.00429 0.00915 0.01379 -3.06977 D4 0.03757 0.00000 0.01007 0.00963 0.02002 0.05759 D5 0.00360 0.00002 -0.00167 0.00166 -0.00008 0.00353 D6 -3.13874 0.00003 -0.00113 0.00641 0.00546 -3.13328 D7 3.07993 0.00002 -0.00242 -0.01137 -0.01431 3.06562 D8 -0.06241 0.00003 -0.00188 -0.00662 -0.00877 -0.07118 D9 0.64444 -0.00006 0.00153 -0.01787 -0.01606 0.62838 D10 -2.42285 -0.00006 0.00256 -0.00311 0.00020 -2.42265 D11 0.00158 0.00000 -0.00360 0.00318 -0.00034 0.00124 D12 3.13579 0.00003 -0.00141 0.00496 0.00353 3.13933 D13 -3.11870 0.00000 -0.00972 0.00271 -0.00687 -3.12557 D14 0.01550 0.00003 -0.00752 0.00449 -0.00299 0.01252 D15 -0.07431 -0.00006 -0.04857 -0.03123 -0.07977 -0.15408 D16 2.02390 -0.00019 -0.05148 -0.03399 -0.08544 1.93846 D17 -2.14912 -0.00014 -0.05220 -0.03323 -0.08541 -2.23453 D18 3.04304 -0.00006 -0.04166 -0.03068 -0.07236 2.97068 D19 -1.14193 -0.00019 -0.04457 -0.03344 -0.07804 -1.21997 D20 0.96823 -0.00014 -0.04530 -0.03268 -0.07800 0.89023 D21 0.00061 0.00001 0.00251 -0.00210 0.00029 0.00090 D22 3.13601 0.00003 -0.00268 0.00821 0.00545 3.14146 D23 -3.13281 -0.00002 0.00008 -0.00406 -0.00400 -3.13681 D24 0.00258 -0.00001 -0.00511 0.00625 0.00117 0.00375 D25 -0.00261 -0.00002 -0.00057 0.00032 -0.00014 -0.00274 D26 3.13976 -0.00003 -0.00115 -0.00458 -0.00584 3.13393 D27 -3.13859 -0.00003 0.00412 -0.00900 -0.00481 3.13979 D28 0.00378 -0.00004 0.00354 -0.01391 -0.01051 -0.00673 D29 0.93804 0.00011 0.01131 0.01424 0.02478 0.96282 D30 -1.18842 0.00013 0.01163 0.01680 0.02785 -1.16057 D31 3.06716 0.00011 0.01124 0.01671 0.02739 3.09456 D32 -2.20444 0.00012 0.01197 0.01985 0.03132 -2.17312 D33 1.95229 0.00014 0.01228 0.02242 0.03439 1.98667 D34 -0.07532 0.00013 0.01189 0.02233 0.03393 -0.04138 D35 -3.06201 0.00001 -0.00193 -0.00120 -0.00301 -3.06502 D36 -0.95729 0.00005 -0.00057 -0.00301 -0.00308 -0.96037 D37 1.13162 -0.00001 -0.00142 -0.00341 -0.00435 1.12726 D38 1.09566 0.00000 -0.00284 -0.00241 -0.00574 1.08992 D39 -3.08281 0.00005 -0.00148 -0.00422 -0.00581 -3.08862 D40 -0.99390 -0.00001 -0.00233 -0.00463 -0.00709 -1.00099 D41 -0.94880 -0.00011 -0.00541 -0.00298 -0.01002 -0.95882 D42 1.15592 -0.00007 -0.00405 -0.00479 -0.01009 1.14583 D43 -3.03836 -0.00013 -0.00490 -0.00520 -0.01136 -3.04973 D44 3.13256 0.00006 -0.01266 -0.00377 -0.01655 3.11601 D45 -1.01694 -0.00001 -0.01312 -0.00458 -0.01772 -1.03465 D46 1.02358 0.00003 -0.01158 -0.00461 -0.01617 1.00741 D47 -1.03067 0.00000 -0.01141 -0.00306 -0.01454 -1.04520 D48 1.10302 -0.00007 -0.01187 -0.00387 -0.01570 1.08732 D49 -3.13965 -0.00003 -0.01033 -0.00389 -0.01415 3.12939 D50 1.01378 -0.00009 -0.01025 -0.00221 -0.01235 1.00143 D51 -3.13572 -0.00016 -0.01071 -0.00302 -0.01351 3.13395 D52 -1.09520 -0.00012 -0.00917 -0.00304 -0.01197 -1.10717 D53 0.54298 -0.00001 -0.00896 -0.02930 -0.03904 0.50394 D54 2.67928 0.00005 -0.01027 -0.02972 -0.04120 2.63808 D55 -1.52735 -0.00005 -0.01046 -0.02910 -0.04070 -1.56805 D56 -3.11907 -0.00002 -0.00752 -0.00176 -0.00901 -3.12808 D57 1.02877 -0.00006 -0.00732 -0.00235 -0.00975 1.01902 D58 -1.00860 -0.00004 -0.00928 -0.00136 -0.01074 -1.01934 D59 -1.02422 -0.00005 -0.00579 -0.00191 -0.00690 -1.03113 D60 3.12361 -0.00009 -0.00559 -0.00251 -0.00764 3.11596 D61 1.08624 -0.00007 -0.00755 -0.00151 -0.00863 1.07761 D62 1.06562 -0.00001 -0.00617 -0.00192 -0.00767 1.05795 D63 -1.06974 -0.00005 -0.00597 -0.00252 -0.00841 -1.07815 D64 -3.10710 -0.00003 -0.00793 -0.00152 -0.00940 -3.11650 D65 0.50669 -0.00005 0.00910 -0.00422 0.00472 0.51142 D66 2.63367 -0.00009 0.00987 -0.00457 0.00553 2.63919 D67 -1.61693 -0.00012 0.01014 -0.00511 0.00505 -1.61188 D68 2.02584 -0.00002 -0.00534 0.00050 -0.00416 2.02168 D69 2.08613 0.00003 -0.00155 0.00320 0.00166 2.08779 D70 -0.14865 -0.00014 0.01244 0.02708 0.03975 -0.10890 D71 3.10529 -0.00004 0.02060 0.03279 0.05191 -3.12598 D72 -0.09182 0.00001 -0.00851 0.00409 -0.00514 -0.09696 D73 -0.01057 0.00008 -0.00242 0.00842 0.00413 -0.00644 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.146608 0.001800 NO RMS Displacement 0.022613 0.001200 NO Predicted change in Energy=-4.936511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810326 0.758265 -0.430956 2 7 0 1.744577 1.657618 -0.038049 3 6 0 1.104439 2.755482 0.551160 4 6 0 -0.248391 2.499815 0.508202 5 7 0 -0.410899 1.249137 -0.105700 6 6 0 -1.728908 -0.870102 0.244518 7 6 0 -1.697852 0.546402 -0.365609 8 6 0 -3.045310 -3.050539 0.449305 9 6 0 -3.026790 -1.619844 -0.129114 10 6 0 3.201995 1.461080 -0.206590 11 53 0 2.201073 -2.333843 -1.287990 12 1 0 1.058701 -0.227913 -0.865934 13 1 0 1.643876 3.601361 0.943887 14 1 0 -1.082074 3.087790 0.854686 15 1 0 -1.636801 -0.798871 1.337969 16 1 0 -0.867917 -1.448143 -0.118066 17 1 0 -1.843302 0.490724 -1.451420 18 1 0 -2.494313 1.172627 0.052804 19 1 0 -3.964639 -3.579018 0.166954 20 1 0 -2.190568 -3.630093 0.077847 21 1 0 -2.988067 -3.033952 1.546124 22 1 0 -3.904584 -1.060735 0.232489 23 1 0 -3.111338 -1.672166 -1.225284 24 1 0 3.373196 0.430272 -0.540590 25 1 0 3.588797 2.161454 -0.953483 26 1 0 3.704773 1.621192 0.751839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355004 0.000000 3 C 2.244979 1.400803 0.000000 4 C 2.244080 2.231503 1.377446 0.000000 5 N 1.355779 2.194882 2.235350 1.402669 0.000000 6 C 3.091207 4.305149 4.611588 3.690231 2.520114 7 C 2.517959 3.632136 3.684201 2.584629 1.489174 8 C 5.490699 6.734037 7.137272 6.215517 5.073003 9 C 4.524375 5.789299 6.055848 5.009717 3.882587 10 C 2.502872 1.480237 2.578643 3.673562 3.620511 11 I 3.497116 4.207435 5.521441 5.708803 4.588895 12 H 1.106093 2.170494 3.303164 3.322234 2.217962 13 H 3.266220 2.180017 1.077376 2.232465 3.294950 14 H 3.265079 3.291250 2.232352 1.077401 2.180244 15 H 3.397381 4.400167 4.557070 3.673898 2.789507 16 H 2.789738 4.059221 4.691323 4.045046 2.735752 17 H 2.855638 4.028912 4.222396 3.228050 2.106639 18 H 3.365466 4.267511 3.962928 2.648203 2.090835 19 H 6.478412 7.749808 8.122134 7.132963 6.001207 20 H 5.340593 6.592320 7.201157 6.444613 5.196902 21 H 5.719926 6.849697 7.159337 6.261445 5.264520 22 H 5.096990 6.275002 6.305186 5.110899 4.201870 23 H 4.681603 6.006404 6.366521 5.348539 4.132777 24 H 2.586097 2.100316 3.427211 4.301030 3.896029 25 H 3.156243 2.119674 2.964600 4.120075 4.189107 26 H 3.243681 2.113674 2.844051 4.056950 4.220492 6 7 8 9 10 6 C 0.000000 7 C 1.542628 0.000000 8 C 2.555221 3.926538 0.000000 9 C 1.544736 2.552376 1.543308 0.000000 10 C 5.472816 4.987026 7.733933 6.949521 0.000000 11 I 4.464961 4.934391 5.572825 5.402161 4.070960 12 H 3.068595 2.906626 5.151696 4.378539 2.807337 13 H 5.644358 4.713248 8.153578 7.087131 2.886543 14 H 4.056551 2.885647 6.457376 5.187639 4.703800 15 H 1.099632 2.171557 2.800648 2.181375 5.559405 16 H 1.098592 2.174461 2.762357 2.165718 5.003559 17 H 2.177416 1.096924 4.195011 2.757469 5.286418 18 H 2.189827 1.096164 4.277375 2.848599 5.709501 19 H 3.513223 4.737197 1.097351 2.192164 8.769422 20 H 2.803294 4.228774 1.097473 2.187053 7.421636 21 H 2.821685 4.258910 1.098438 2.192630 7.848197 22 H 2.184045 2.794687 2.178229 1.101764 7.553529 23 H 2.171345 2.767494 2.169912 1.100671 7.121316 24 H 5.323423 5.075395 7.368388 6.732912 1.097010 25 H 6.237269 5.559015 8.552429 7.664449 1.094526 26 H 5.999068 5.620696 8.214634 7.522920 1.094078 11 12 13 14 15 11 I 0.000000 12 H 2.432713 0.000000 13 H 6.365406 4.275654 0.000000 14 H 6.690607 4.305501 2.775341 0.000000 15 H 4.897048 3.528301 5.502743 3.955681 0.000000 16 H 3.401748 2.400026 5.738845 4.644007 1.769964 17 H 4.935774 3.046449 5.251092 3.555608 3.079998 18 H 6.011631 3.928040 4.880306 2.511032 2.504751 19 H 6.456263 6.126231 9.144228 7.295785 3.810423 20 H 4.778315 4.798260 8.230851 6.852896 3.148076 21 H 5.953951 5.483449 8.114492 6.448769 2.620084 22 H 6.419635 5.151148 7.281939 5.056080 2.536434 23 H 5.353826 4.427666 7.424786 5.576860 3.083370 24 H 3.093996 2.428156 3.905128 5.372023 5.489976 25 H 4.716500 3.481109 3.075070 5.093585 6.428152 26 H 4.697267 3.610828 2.864480 5.007534 5.893443 16 17 18 19 20 16 H 0.000000 17 H 2.547237 0.000000 18 H 3.089141 1.775245 0.000000 19 H 3.769821 4.866417 4.975241 0.000000 20 H 2.559041 4.409125 4.812380 1.777041 0.000000 21 H 3.127196 4.766457 4.491003 1.775640 1.774042 22 H 3.081286 3.080822 2.647462 2.519852 3.092469 23 H 2.511783 2.517369 3.179163 2.510485 2.525756 24 H 4.657683 5.295764 5.943977 8.391594 6.915526 25 H 5.795637 5.704995 6.244566 9.553156 8.246618 26 H 5.575576 6.075644 6.254480 9.284619 7.923718 21 22 23 24 25 21 H 0.000000 22 H 2.541501 0.000000 23 H 3.090366 1.768670 0.000000 24 H 7.537964 7.469058 6.851148 0.000000 25 H 8.746166 8.242559 7.724139 1.792751 0.000000 26 H 8.191177 8.084848 7.823975 1.788465 1.792611 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510760 1.356672 -0.237203 2 7 0 -0.196906 2.621902 0.132560 3 6 0 -1.378022 3.354410 0.307617 4 6 0 -2.422914 2.499120 0.035517 5 7 0 -1.861505 1.258254 -0.299970 6 6 0 -2.214295 -1.180059 0.230263 7 6 0 -2.599774 0.017001 -0.663134 8 6 0 -2.497620 -3.686827 0.636453 9 6 0 -2.909084 -2.479731 -0.232694 10 6 0 1.188467 3.105187 0.328209 11 53 0 2.226315 -0.812495 -0.055664 12 1 0 0.241537 0.557545 -0.374631 13 1 0 -1.381544 4.389943 0.604934 14 1 0 -3.486894 2.667662 0.053783 15 1 0 -2.484732 -0.959522 1.273056 16 1 0 -1.126249 -1.328923 0.200285 17 1 0 -2.383960 -0.213710 -1.713580 18 1 0 -3.668726 0.244012 -0.577199 19 1 0 -2.985660 -4.607015 0.291125 20 1 0 -1.411724 -3.840849 0.597049 21 1 0 -2.776255 -3.530166 1.687350 22 1 0 -4.003407 -2.355409 -0.202959 23 1 0 -2.639232 -2.680413 -1.280731 24 1 0 1.863421 2.241718 0.280347 25 1 0 1.447785 3.821937 -0.457292 26 1 0 1.273851 3.579678 1.310337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5424174 0.4100407 0.2399256 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.7861663016 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709321653 A.U. after 13 cycles Convg = 0.3978D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154944 -0.000441770 0.000031039 2 7 0.000281798 0.000465306 0.000265596 3 6 0.000056458 0.000114584 -0.000007255 4 6 -0.000219654 -0.000433176 -0.000165030 5 7 -0.000031117 0.001075190 0.000421421 6 6 0.000043199 0.000264422 0.000000667 7 6 -0.000114098 -0.000549668 -0.000199653 8 6 0.000083983 0.000221677 -0.000004806 9 6 0.000268668 0.000091105 0.000177816 10 6 -0.000142843 -0.000222306 -0.000036361 11 53 0.000084327 0.000063364 0.000189738 12 1 -0.000387136 -0.000129210 -0.000644236 13 1 0.000029477 -0.000049585 -0.000009957 14 1 0.000076309 0.000011512 0.000134845 15 1 0.000057916 -0.000173722 -0.000089081 16 1 0.000214962 -0.000275196 0.000010436 17 1 0.000118345 0.000128719 0.000013322 18 1 -0.000086892 -0.000155755 -0.000119048 19 1 0.000086585 -0.000034504 0.000009086 20 1 -0.000252086 0.000054612 0.000033151 21 1 -0.000094044 -0.000077727 -0.000014012 22 1 -0.000019620 -0.000026522 -0.000050865 23 1 -0.000089353 0.000022625 0.000012692 24 1 -0.000103252 0.000093221 0.000070033 25 1 0.000014269 -0.000072887 0.000042848 26 1 -0.000031144 0.000035692 -0.000072388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075190 RMS 0.000223790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000649700 RMS 0.000130566 Search for a local minimum. Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -5.54D-05 DEPred=-4.94D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 2.54D-01 DXNew= 4.5669D+00 7.6227D-01 Trust test= 1.12D+00 RLast= 2.54D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00033 0.00145 0.00338 0.00452 0.00475 Eigenvalues --- 0.00653 0.00683 0.00729 0.00873 0.01002 Eigenvalues --- 0.01163 0.01769 0.02243 0.02282 0.03465 Eigenvalues --- 0.03663 0.03796 0.04460 0.04612 0.04722 Eigenvalues --- 0.05209 0.05496 0.05780 0.06295 0.07343 Eigenvalues --- 0.07514 0.07683 0.08120 0.08931 0.09455 Eigenvalues --- 0.09896 0.11385 0.12303 0.13912 0.15477 Eigenvalues --- 0.15800 0.15913 0.16020 0.16136 0.16376 Eigenvalues --- 0.16678 0.18305 0.19181 0.21325 0.23037 Eigenvalues --- 0.24319 0.26203 0.27419 0.27880 0.28155 Eigenvalues --- 0.29960 0.33199 0.33984 0.35064 0.35771 Eigenvalues --- 0.36256 0.36693 0.37170 0.37198 0.37218 Eigenvalues --- 0.37227 0.37230 0.37230 0.37231 0.37234 Eigenvalues --- 0.37240 0.37255 0.37297 0.37379 0.39536 Eigenvalues --- 0.44446 0.55970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.47103676D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03109 0.09454 0.02116 -0.20190 0.05511 Iteration 1 RMS(Cart)= 0.01217505 RMS(Int)= 0.00028151 Iteration 2 RMS(Cart)= 0.00011524 RMS(Int)= 0.00012531 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56059 0.00017 0.00010 -0.00005 0.00006 2.56064 R2 2.56205 0.00012 0.00002 -0.00032 -0.00031 2.56174 R3 2.09021 0.00023 0.00015 0.00070 0.00090 2.09111 R4 2.64713 -0.00003 0.00021 -0.00014 0.00010 2.64723 R5 2.79724 -0.00023 0.00000 -0.00036 -0.00035 2.79689 R6 2.60300 0.00020 -0.00026 0.00062 0.00037 2.60337 R7 2.03595 -0.00003 0.00000 -0.00005 -0.00006 2.03589 R8 2.65066 -0.00027 0.00047 -0.00094 -0.00049 2.65018 R9 2.03599 -0.00001 -0.00003 0.00002 -0.00001 2.03598 R10 2.81413 0.00022 -0.00051 -0.00024 -0.00079 2.81335 R11 2.91515 -0.00010 0.00022 -0.00020 0.00005 2.91520 R12 2.91913 -0.00023 0.00030 -0.00025 0.00005 2.91918 R13 2.07800 -0.00009 -0.00003 -0.00022 -0.00025 2.07775 R14 2.07604 0.00009 -0.00011 0.00033 0.00024 2.07628 R15 2.07289 -0.00003 -0.00003 -0.00012 -0.00015 2.07273 R16 2.07145 -0.00007 -0.00003 -0.00012 -0.00016 2.07129 R17 2.91643 -0.00014 0.00021 -0.00050 -0.00024 2.91618 R18 2.07369 -0.00006 -0.00002 -0.00007 -0.00009 2.07360 R19 2.07392 -0.00016 0.00000 -0.00035 -0.00039 2.07354 R20 2.07575 -0.00001 -0.00003 0.00005 0.00003 2.07577 R21 2.08203 -0.00001 -0.00008 -0.00007 -0.00015 2.08188 R22 2.07997 -0.00001 -0.00007 0.00003 -0.00004 2.07992 R23 2.07305 -0.00012 0.00017 -0.00011 0.00005 2.07310 R24 2.06836 -0.00007 0.00006 -0.00010 -0.00004 2.06832 R25 2.06751 -0.00007 -0.00006 -0.00022 -0.00028 2.06723 R26 4.59716 0.00007 0.00192 0.00406 0.00600 4.60316 R27 6.42837 -0.00023 0.01954 0.00772 0.02729 6.45566 R28 9.02971 0.00008 0.02691 0.03171 0.05857 9.08828 A1 1.88723 -0.00015 -0.00008 -0.00021 -0.00030 1.88694 A2 2.15433 0.00005 0.00028 0.00162 0.00198 2.15631 A3 2.23879 0.00010 -0.00016 -0.00175 -0.00196 2.23683 A4 1.90401 0.00005 0.00006 -0.00003 0.00002 1.90403 A5 2.16242 -0.00040 0.00044 -0.00081 -0.00037 2.16205 A6 2.21666 0.00035 -0.00049 0.00087 0.00038 2.21704 A7 1.86526 -0.00005 0.00003 -0.00003 0.00001 1.86527 A8 2.14106 -0.00003 0.00011 -0.00044 -0.00034 2.14072 A9 2.27686 0.00008 -0.00015 0.00049 0.00034 2.27719 A10 1.86809 0.00001 -0.00002 -0.00033 -0.00037 1.86772 A11 2.27659 -0.00010 0.00020 -0.00007 0.00014 2.27673 A12 2.13850 0.00010 -0.00019 0.00040 0.00022 2.13873 A13 1.90019 0.00014 0.00000 0.00060 0.00063 1.90082 A14 2.17209 -0.00052 0.00066 -0.00294 -0.00244 2.16966 A15 2.21089 0.00038 -0.00066 0.00232 0.00178 2.21267 A16 1.94649 -0.00019 -0.00003 -0.00088 -0.00102 1.94547 A17 1.90935 0.00005 0.00009 0.00030 0.00045 1.90980 A18 1.91435 0.00019 -0.00006 0.00089 0.00092 1.91527 A19 1.92019 -0.00002 -0.00010 -0.00098 -0.00119 1.91901 A20 1.89999 0.00003 -0.00031 0.00147 0.00149 1.90148 A21 1.87195 -0.00006 0.00043 -0.00079 -0.00063 1.87133 A22 1.96241 -0.00003 0.00035 -0.00092 -0.00055 1.96186 A23 1.88737 -0.00004 0.00023 -0.00064 -0.00053 1.88683 A24 1.86681 0.00007 -0.00024 0.00125 0.00112 1.86793 A25 1.92008 0.00019 -0.00033 0.00073 0.00054 1.92062 A26 1.93797 -0.00015 -0.00006 -0.00019 -0.00039 1.93758 A27 1.88651 -0.00004 0.00005 -0.00021 -0.00016 1.88634 A28 1.93914 0.00006 -0.00018 0.00021 0.00008 1.93923 A29 1.93194 0.00002 0.00039 -0.00035 -0.00025 1.93169 A30 1.93865 0.00004 -0.00028 0.00070 0.00049 1.93914 A31 1.88711 -0.00005 0.00004 -0.00050 -0.00050 1.88661 A32 1.88373 -0.00006 0.00004 -0.00027 -0.00026 1.88347 A33 1.88111 -0.00002 0.00000 0.00019 0.00042 1.88153 A34 1.94912 -0.00001 -0.00002 0.00048 0.00043 1.94955 A35 1.92167 0.00005 -0.00015 0.00031 0.00003 1.92170 A36 1.90551 0.00000 -0.00015 0.00017 0.00017 1.90568 A37 1.91545 -0.00007 0.00001 -0.00069 -0.00059 1.91486 A38 1.90527 0.00006 0.00002 0.00022 0.00016 1.90543 A39 1.86480 -0.00004 0.00031 -0.00054 -0.00023 1.86457 A40 1.88923 -0.00015 -0.00009 -0.00029 -0.00038 1.88885 A41 1.91844 0.00010 -0.00008 0.00056 0.00047 1.91892 A42 1.91058 0.00000 -0.00029 -0.00041 -0.00070 1.90989 A43 1.91597 0.00003 -0.00039 -0.00093 -0.00132 1.91464 A44 1.90976 0.00005 0.00075 0.00117 0.00192 1.91168 A45 1.91956 -0.00003 0.00011 -0.00009 0.00002 1.91958 A46 0.78313 -0.00016 0.00008 0.00112 0.00123 0.78436 A47 1.32189 -0.00024 -0.00230 -0.00189 -0.00411 1.31778 A48 0.54167 -0.00006 -0.00225 -0.00305 -0.00522 0.53645 A49 2.80991 -0.00065 -0.00027 -0.00387 -0.00376 2.80615 A50 2.84922 -0.00005 -0.00413 -0.00540 -0.00971 2.83951 A51 2.30405 -0.00004 -0.00211 -0.00322 -0.00526 2.29879 D1 -0.00296 -0.00004 0.00045 -0.00065 -0.00021 -0.00317 D2 3.12441 -0.00006 0.00094 0.00147 0.00243 3.12684 D3 -3.06977 -0.00003 -0.00030 0.00398 0.00358 -3.06620 D4 0.05759 -0.00005 0.00020 0.00611 0.00622 0.06381 D5 0.00353 0.00001 -0.00037 0.00047 0.00013 0.00366 D6 -3.13328 0.00006 -0.00059 0.00496 0.00435 -3.12893 D7 3.06562 0.00000 0.00045 -0.00426 -0.00366 3.06196 D8 -0.07118 0.00004 0.00024 0.00023 0.00056 -0.07062 D9 0.62838 -0.00008 -0.00218 -0.00164 -0.00383 0.62455 D10 -2.42265 -0.00005 -0.00310 0.00386 0.00062 -2.42203 D11 0.00124 0.00005 -0.00035 0.00058 0.00021 0.00145 D12 3.13933 -0.00001 -0.00272 0.00573 0.00301 -3.14085 D13 -3.12557 0.00008 -0.00088 -0.00161 -0.00252 -3.12809 D14 0.01252 0.00001 -0.00325 0.00354 0.00028 0.01279 D15 -0.15408 -0.00003 -0.01026 -0.01753 -0.02780 -0.18188 D16 1.93846 -0.00003 -0.01083 -0.01852 -0.02936 1.90910 D17 -2.23453 0.00000 -0.01094 -0.01854 -0.02948 -2.26401 D18 2.97068 -0.00005 -0.00966 -0.01503 -0.02468 2.94600 D19 -1.21997 -0.00005 -0.01024 -0.01601 -0.02624 -1.24620 D20 0.89023 -0.00003 -0.01034 -0.01603 -0.02636 0.86387 D21 0.00090 -0.00004 0.00012 -0.00028 -0.00013 0.00077 D22 3.14146 -0.00009 0.00092 -0.00333 -0.00239 3.13907 D23 -3.13681 0.00003 0.00274 -0.00598 -0.00323 -3.14004 D24 0.00375 -0.00002 0.00354 -0.00902 -0.00549 -0.00175 D25 -0.00274 0.00002 0.00015 -0.00011 0.00000 -0.00274 D26 3.13393 -0.00003 0.00038 -0.00475 -0.00436 3.12956 D27 3.13979 0.00006 -0.00057 0.00264 0.00205 -3.14135 D28 -0.00673 0.00001 -0.00035 -0.00200 -0.00232 -0.00905 D29 0.96282 0.00014 0.00535 0.01103 0.01661 0.97943 D30 -1.16057 -0.00005 0.00537 0.01114 0.01665 -1.14392 D31 3.09456 -0.00002 0.00533 0.01107 0.01654 3.11110 D32 -2.17312 0.00020 0.00509 0.01634 0.02160 -2.15152 D33 1.98667 0.00000 0.00512 0.01645 0.02164 2.00832 D34 -0.04138 0.00003 0.00507 0.01637 0.02153 -0.01986 D35 -3.06502 -0.00019 -0.00113 -0.00969 -0.01089 -3.07591 D36 -0.96037 -0.00013 -0.00083 -0.01061 -0.01156 -0.97193 D37 1.12726 -0.00015 -0.00102 -0.01052 -0.01167 1.11559 D38 1.08992 -0.00007 -0.00104 -0.00808 -0.00903 1.08089 D39 -3.08862 -0.00001 -0.00075 -0.00900 -0.00970 -3.09832 D40 -1.00099 -0.00003 -0.00094 -0.00891 -0.00980 -1.01079 D41 -0.95882 -0.00014 -0.00158 -0.00781 -0.00907 -0.96789 D42 1.14583 -0.00008 -0.00128 -0.00874 -0.00974 1.13609 D43 -3.04973 -0.00010 -0.00148 -0.00865 -0.00984 -3.05957 D44 3.11601 0.00016 -0.00260 0.00193 -0.00063 3.11538 D45 -1.03465 0.00010 -0.00270 0.00159 -0.00106 -1.03572 D46 1.00741 0.00009 -0.00250 0.00122 -0.00123 1.00619 D47 -1.04520 0.00008 -0.00257 0.00104 -0.00156 -1.04676 D48 1.08732 0.00003 -0.00267 0.00071 -0.00199 1.08533 D49 3.12939 0.00001 -0.00247 0.00034 -0.00215 3.12723 D50 1.00143 0.00002 -0.00229 0.00039 -0.00212 0.99930 D51 3.13395 -0.00004 -0.00239 0.00005 -0.00256 3.13140 D52 -1.10717 -0.00005 -0.00219 -0.00031 -0.00272 -1.10988 D53 0.50394 -0.00001 -0.01939 -0.01614 -0.03535 0.46859 D54 2.63808 -0.00010 -0.01967 -0.01572 -0.03508 2.60300 D55 -1.56805 -0.00014 -0.01971 -0.01652 -0.03603 -1.60408 D56 -3.12808 0.00002 -0.00256 0.00178 -0.00088 -3.12895 D57 1.01902 0.00000 -0.00236 0.00155 -0.00080 1.01822 D58 -1.01934 0.00006 -0.00276 0.00246 -0.00028 -1.01962 D59 -1.03113 0.00001 -0.00237 0.00106 -0.00162 -1.03275 D60 3.11596 -0.00001 -0.00217 0.00082 -0.00154 3.11442 D61 1.07761 0.00005 -0.00257 0.00174 -0.00103 1.07658 D62 1.05795 0.00002 -0.00229 0.00152 -0.00093 1.05701 D63 -1.07815 0.00001 -0.00210 0.00128 -0.00085 -1.07900 D64 -3.11650 0.00006 -0.00249 0.00219 -0.00034 -3.11684 D65 0.51142 -0.00005 0.00018 -0.00541 -0.00519 0.50623 D66 2.63919 0.00001 0.00023 -0.00569 -0.00557 2.63363 D67 -1.61188 -0.00009 0.00029 -0.00617 -0.00591 -1.61779 D68 2.02168 -0.00019 -0.00063 -0.01026 -0.01101 2.01067 D69 2.08779 0.00002 0.00085 -0.01084 -0.00991 2.07788 D70 -0.10890 -0.00032 0.01960 0.01683 0.03625 -0.07265 D71 -3.12598 0.00008 0.02273 0.01631 0.03931 -3.08668 D72 -0.09696 -0.00023 0.00082 0.00712 0.00820 -0.08876 D73 -0.00644 0.00005 0.00313 0.00689 0.01063 0.00419 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.049723 0.001800 NO RMS Displacement 0.012212 0.001200 NO Predicted change in Energy=-1.597811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812659 0.761411 -0.439685 2 7 0 1.744945 1.657420 -0.034558 3 6 0 1.102135 2.747996 0.565301 4 6 0 -0.250477 2.491163 0.516517 5 7 0 -0.409572 1.247396 -0.111570 6 6 0 -1.727165 -0.870768 0.241066 7 6 0 -1.692797 0.541467 -0.378775 8 6 0 -3.051297 -3.045566 0.459112 9 6 0 -3.027795 -1.618371 -0.127371 10 6 0 3.202570 1.465418 -0.204883 11 53 0 2.211045 -2.325346 -1.314302 12 1 0 1.061194 -0.221819 -0.882382 13 1 0 1.639829 3.591130 0.966154 14 1 0 -1.085622 3.073281 0.869294 15 1 0 -1.636060 -0.792690 1.333999 16 1 0 -0.867142 -1.453795 -0.116178 17 1 0 -1.827320 0.478403 -1.465510 18 1 0 -2.494709 1.168637 0.027414 19 1 0 -3.973039 -3.571986 0.180995 20 1 0 -2.199867 -3.630555 0.089176 21 1 0 -2.992522 -3.023547 1.555768 22 1 0 -3.903436 -1.054520 0.231843 23 1 0 -3.113681 -1.676385 -1.223128 24 1 0 3.377258 0.430611 -0.524497 25 1 0 3.583860 2.155443 -0.964111 26 1 0 3.707007 1.643568 0.749312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355034 0.000000 3 C 2.245064 1.400853 0.000000 4 C 2.244242 2.231708 1.377644 0.000000 5 N 1.355614 2.194538 2.234997 1.402413 0.000000 6 C 3.094857 4.303865 4.604945 3.682263 2.519330 7 C 2.515829 3.630690 3.683978 2.585179 1.488758 8 C 5.498279 6.735408 7.129350 6.205099 5.072860 9 C 4.528795 5.789513 6.049899 5.001635 3.881747 10 C 2.502486 1.480050 2.578763 3.673705 3.619919 11 I 3.499787 4.209207 5.522806 5.710495 4.591153 12 H 1.106568 2.172064 3.304128 3.322299 2.217182 13 H 3.266176 2.179841 1.077346 2.232792 3.294636 14 H 3.265217 3.291462 2.232600 1.077395 2.180136 15 H 3.399620 4.393994 4.541482 3.656748 2.784941 16 H 2.798844 4.063167 4.690151 4.042682 2.739677 17 H 2.846383 4.024771 4.225749 3.235130 2.105828 18 H 3.364922 4.268187 3.964970 2.650448 2.091247 19 H 6.485867 7.751676 8.114632 7.122627 6.000861 20 H 5.352044 6.598449 7.198321 6.438802 5.199987 21 H 5.726006 6.847203 7.145484 6.245869 5.262376 22 H 5.098050 6.271347 6.294924 5.098727 4.198075 23 H 4.687513 6.011090 6.367631 5.347220 4.134762 24 H 2.587236 2.099892 3.425509 4.300006 3.895861 25 H 3.146093 2.119836 2.974757 4.123968 4.183166 26 H 3.251026 2.112897 2.835309 4.053923 4.224251 6 7 8 9 10 6 C 0.000000 7 C 1.542657 0.000000 8 C 2.555507 3.926115 0.000000 9 C 1.544763 2.551533 1.543178 0.000000 10 C 5.473475 4.984832 7.739556 6.952209 0.000000 11 I 4.477105 4.932931 5.599639 5.417938 4.072324 12 H 3.075421 2.901843 5.165824 4.386368 2.809140 13 H 5.636572 4.713351 8.143064 7.079648 2.886545 14 H 4.044969 2.887287 6.439908 5.174648 4.704006 15 H 1.099500 2.171817 2.800674 2.180431 5.556938 16 H 1.098719 2.175255 2.763191 2.166940 5.009215 17 H 2.177773 1.096843 4.197695 2.761922 5.278558 18 H 2.189508 1.096082 4.272664 2.841752 5.709732 19 H 3.513422 4.736384 1.097303 2.192074 8.775745 20 H 2.804094 4.228695 1.097269 2.186605 7.432479 21 H 2.822060 4.259233 1.098451 2.192880 7.850469 22 H 2.184034 2.794092 2.177626 1.101686 7.552228 23 H 2.171476 2.765991 2.169903 1.100648 7.127607 24 H 5.323046 5.073360 7.374118 6.736523 1.097038 25 H 6.230361 5.548932 8.549934 7.658706 1.094507 26 H 6.009196 5.625398 8.230849 7.534347 1.093930 11 12 13 14 15 11 I 0.000000 12 H 2.435886 0.000000 13 H 6.366432 4.276738 0.000000 14 H 6.691882 4.305215 2.775902 0.000000 15 H 4.915563 3.537431 5.484947 3.932514 0.000000 16 H 3.416188 2.413154 5.736516 4.638244 1.769551 17 H 4.918563 3.028838 5.255776 3.568588 3.080504 18 H 6.012673 3.924989 4.883043 2.514351 2.508236 19 H 6.483279 6.139860 9.134057 7.278084 3.809905 20 H 4.809310 4.816422 8.225880 6.840435 3.149753 21 H 5.983469 5.497897 8.096930 6.424860 2.620285 22 H 6.433696 5.155816 7.269736 5.038369 2.534620 23 H 5.364901 4.434123 7.425330 5.572305 3.082723 24 H 3.095020 2.432674 3.902509 5.370629 5.484873 25 H 4.699440 3.467261 3.092956 5.099790 6.420309 26 H 4.716852 3.625249 2.848376 5.002776 5.901321 16 17 18 19 20 16 H 0.000000 17 H 2.544804 0.000000 18 H 3.089781 1.775007 0.000000 19 H 3.771158 4.870394 4.968154 0.000000 20 H 2.560588 4.409011 4.808637 1.776513 0.000000 21 H 3.126782 4.769640 4.489776 1.775443 1.774163 22 H 3.082145 3.088870 2.639835 2.518941 3.091676 23 H 2.514323 2.521227 3.168774 2.510650 2.525070 24 H 4.661829 5.289180 5.943845 8.399129 6.926326 25 H 5.792842 5.687243 6.237460 9.550991 8.248557 26 H 5.591563 6.073864 6.261628 9.300973 7.946277 21 22 23 24 25 21 H 0.000000 22 H 2.541576 0.000000 23 H 3.090597 1.768437 0.000000 24 H 7.538754 7.469014 6.860015 0.000000 25 H 8.741884 8.233697 7.720560 1.791924 0.000000 26 H 8.204635 8.091125 7.838010 1.789578 1.792485 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492311 1.362540 -0.242826 2 7 0 -0.166865 2.621825 0.137179 3 6 0 -1.341122 3.364802 0.314649 4 6 0 -2.393930 2.521848 0.033712 5 7 0 -1.843669 1.278377 -0.309442 6 6 0 -2.234354 -1.151843 0.227606 7 6 0 -2.590480 0.044578 -0.678785 8 6 0 -2.567943 -3.650252 0.648659 9 6 0 -2.949400 -2.441745 -0.231909 10 6 0 1.222879 3.090156 0.336741 11 53 0 2.222726 -0.837945 -0.055881 12 1 0 0.250737 0.554404 -0.381706 13 1 0 -1.334654 4.398816 0.617050 14 1 0 -3.456302 2.700160 0.052417 15 1 0 -2.511087 -0.919040 1.265933 16 1 0 -1.148755 -1.320240 0.210281 17 1 0 -2.359227 -0.193818 -1.724134 18 1 0 -3.658097 0.283760 -0.612600 19 1 0 -3.071014 -4.563290 0.306090 20 1 0 -1.485226 -3.825685 0.617882 21 1 0 -2.851151 -3.481250 1.696431 22 1 0 -4.041369 -2.297150 -0.211683 23 1 0 -2.675407 -2.654744 -1.276411 24 1 0 1.886308 2.216850 0.310451 25 1 0 1.499731 3.787951 -0.459740 26 1 0 1.304718 3.582433 1.310213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5425051 0.4082697 0.2395250 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.7593350653 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709336409 A.U. after 12 cycles Convg = 0.4548D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262301 -0.000733969 0.000087711 2 7 0.000219870 0.000449443 0.000133179 3 6 -0.000016137 0.000103746 -0.000202605 4 6 -0.000058437 -0.000427647 -0.000031626 5 7 -0.000132648 0.000933463 0.000380258 6 6 -0.000155691 0.000132517 0.000025713 7 6 -0.000108906 -0.000556387 -0.000145976 8 6 0.000022325 0.000172912 -0.000026015 9 6 0.000280042 0.000018038 0.000109954 10 6 -0.000151859 -0.000237768 -0.000075725 11 53 0.000014212 0.000224633 0.000275514 12 1 -0.000227378 0.000198077 -0.000627454 13 1 0.000018808 -0.000066396 0.000089414 14 1 0.000070689 0.000045159 0.000060497 15 1 0.000076557 -0.000055720 0.000027269 16 1 0.000120019 -0.000155478 -0.000106398 17 1 0.000054848 0.000064497 0.000015584 18 1 -0.000082767 -0.000097389 -0.000067537 19 1 0.000039471 -0.000032620 -0.000004839 20 1 -0.000112999 -0.000024246 0.000043663 21 1 -0.000059943 -0.000043406 -0.000028822 22 1 -0.000015351 0.000060637 -0.000022963 23 1 -0.000089348 -0.000005568 0.000001276 24 1 -0.000046331 0.000075787 0.000071972 25 1 0.000040938 -0.000016272 0.000057089 26 1 0.000037714 -0.000026043 -0.000039132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933463 RMS 0.000212729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000653189 RMS 0.000117048 Search for a local minimum. Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -1.48D-05 DEPred=-1.60D-05 R= 9.24D-01 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.5669D+00 4.1842D-01 Trust test= 9.24D-01 RLast= 1.39D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00024 0.00138 0.00301 0.00456 0.00472 Eigenvalues --- 0.00643 0.00691 0.00724 0.00873 0.01002 Eigenvalues --- 0.01244 0.01776 0.02164 0.02537 0.03468 Eigenvalues --- 0.03679 0.03808 0.04376 0.04606 0.04739 Eigenvalues --- 0.05201 0.05459 0.05740 0.06275 0.07219 Eigenvalues --- 0.07517 0.07695 0.08127 0.09048 0.09445 Eigenvalues --- 0.09897 0.11371 0.12315 0.13878 0.14603 Eigenvalues --- 0.15740 0.15920 0.16006 0.16168 0.16273 Eigenvalues --- 0.16610 0.18242 0.18843 0.20983 0.22993 Eigenvalues --- 0.24561 0.25479 0.27140 0.27851 0.28168 Eigenvalues --- 0.29935 0.33191 0.33817 0.35136 0.35444 Eigenvalues --- 0.36263 0.36977 0.37170 0.37218 0.37224 Eigenvalues --- 0.37226 0.37229 0.37230 0.37231 0.37234 Eigenvalues --- 0.37240 0.37256 0.37299 0.38600 0.39938 Eigenvalues --- 0.44394 0.55876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.84694883D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.12575 -0.83170 -0.84404 0.77906 -0.22907 Iteration 1 RMS(Cart)= 0.02286664 RMS(Int)= 0.00092019 Iteration 2 RMS(Cart)= 0.00040480 RMS(Int)= 0.00034835 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00034835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034835 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56064 0.00009 0.00030 0.00035 0.00065 2.56129 R2 2.56174 0.00022 0.00031 0.00033 0.00076 2.56250 R3 2.09111 -0.00024 0.00057 -0.00013 0.00072 2.09183 R4 2.64723 -0.00005 0.00041 -0.00059 -0.00012 2.64711 R5 2.79689 -0.00009 -0.00070 0.00026 -0.00044 2.79645 R6 2.60337 0.00015 0.00067 -0.00021 0.00051 2.60388 R7 2.03589 -0.00001 -0.00011 0.00002 -0.00009 2.03580 R8 2.65018 -0.00021 -0.00043 -0.00088 -0.00136 2.64882 R9 2.03598 -0.00001 -0.00004 -0.00005 -0.00009 2.03589 R10 2.81335 0.00035 -0.00101 0.00047 -0.00062 2.81272 R11 2.91520 -0.00011 -0.00050 0.00021 -0.00028 2.91492 R12 2.91918 -0.00021 -0.00017 -0.00019 -0.00032 2.91886 R13 2.07775 0.00003 -0.00042 0.00040 -0.00002 2.07773 R14 2.07628 0.00007 0.00025 0.00022 0.00045 2.07673 R15 2.07273 -0.00002 -0.00025 -0.00011 -0.00036 2.07237 R16 2.07129 -0.00002 -0.00022 -0.00005 -0.00028 2.07102 R17 2.91618 -0.00008 -0.00067 0.00015 -0.00034 2.91584 R18 2.07360 -0.00002 -0.00022 0.00010 -0.00013 2.07347 R19 2.07354 -0.00003 -0.00064 0.00019 -0.00066 2.07288 R20 2.07577 -0.00003 0.00000 -0.00014 -0.00014 2.07563 R21 2.08188 0.00004 -0.00026 0.00019 -0.00007 2.08182 R22 2.07992 0.00000 -0.00012 0.00002 -0.00011 2.07982 R23 2.07310 -0.00010 -0.00012 0.00010 -0.00002 2.07308 R24 2.06832 -0.00004 -0.00010 -0.00005 -0.00014 2.06818 R25 2.06723 -0.00002 -0.00042 0.00002 -0.00039 2.06683 R26 4.60316 -0.00017 -0.00236 -0.00118 -0.00333 4.59983 R27 6.45566 -0.00014 0.03620 0.01131 0.04755 6.50321 R28 9.08828 0.00008 0.08409 0.03355 0.11739 9.20567 A1 1.88694 -0.00002 -0.00061 0.00018 -0.00051 1.88642 A2 2.15631 -0.00007 0.00156 0.00042 0.00214 2.15844 A3 2.23683 0.00009 -0.00129 -0.00097 -0.00234 2.23449 A4 1.90403 -0.00002 0.00015 -0.00037 -0.00022 1.90381 A5 2.16205 -0.00036 -0.00115 -0.00033 -0.00147 2.16059 A6 2.21704 0.00038 0.00098 0.00069 0.00169 2.21873 A7 1.86527 0.00001 0.00008 0.00016 0.00029 1.86555 A8 2.14072 -0.00003 -0.00034 -0.00021 -0.00055 2.14017 A9 2.27719 0.00002 0.00022 0.00004 0.00026 2.27746 A10 1.86772 0.00005 -0.00051 0.00041 -0.00017 1.86755 A11 2.27673 -0.00012 -0.00012 -0.00053 -0.00061 2.27612 A12 2.13873 0.00007 0.00062 0.00012 0.00078 2.13951 A13 1.90082 -0.00001 0.00090 -0.00038 0.00061 1.90143 A14 2.16966 -0.00044 -0.00334 -0.00173 -0.00556 2.16410 A15 2.21267 0.00045 0.00241 0.00208 0.00483 2.21750 A16 1.94547 -0.00008 -0.00162 -0.00015 -0.00195 1.94352 A17 1.90980 -0.00002 0.00077 -0.00045 0.00053 1.91032 A18 1.91527 0.00011 0.00051 -0.00076 -0.00040 1.91486 A19 1.91901 0.00002 -0.00153 0.00055 -0.00135 1.91766 A20 1.90148 0.00002 0.00265 0.00084 0.00460 1.90607 A21 1.87133 -0.00005 -0.00073 -0.00002 -0.00139 1.86994 A22 1.96186 -0.00003 -0.00158 0.00084 -0.00087 1.96099 A23 1.88683 -0.00004 -0.00048 0.00001 -0.00081 1.88603 A24 1.86793 0.00009 0.00264 -0.00076 0.00230 1.87023 A25 1.92062 0.00015 0.00060 0.00025 0.00128 1.92190 A26 1.93758 -0.00014 -0.00077 -0.00021 -0.00133 1.93626 A27 1.88634 -0.00003 -0.00034 -0.00019 -0.00055 1.88580 A28 1.93923 0.00004 0.00012 0.00023 0.00044 1.93967 A29 1.93169 0.00003 -0.00087 0.00072 -0.00078 1.93092 A30 1.93914 0.00000 0.00100 -0.00057 0.00062 1.93977 A31 1.88661 -0.00003 -0.00070 -0.00006 -0.00083 1.88578 A32 1.88347 -0.00003 -0.00029 -0.00015 -0.00050 1.88297 A33 1.88153 -0.00002 0.00073 -0.00019 0.00103 1.88256 A34 1.94955 -0.00001 0.00055 0.00058 0.00116 1.95071 A35 1.92170 -0.00001 0.00037 -0.00150 -0.00142 1.92028 A36 1.90568 0.00003 0.00015 0.00076 0.00118 1.90686 A37 1.91486 0.00000 -0.00116 0.00083 -0.00022 1.91465 A38 1.90543 0.00002 0.00046 -0.00041 -0.00008 1.90535 A39 1.86457 -0.00003 -0.00040 -0.00030 -0.00069 1.86388 A40 1.88885 -0.00008 -0.00151 0.00142 -0.00009 1.88877 A41 1.91892 0.00009 0.00143 -0.00043 0.00101 1.91992 A42 1.90989 0.00007 -0.00062 0.00006 -0.00055 1.90934 A43 1.91464 0.00002 -0.00155 -0.00040 -0.00196 1.91269 A44 1.91168 -0.00003 0.00223 -0.00009 0.00214 1.91382 A45 1.91958 -0.00006 0.00000 -0.00053 -0.00053 1.91905 A46 0.78436 -0.00010 0.00103 0.00230 0.00327 0.78763 A47 1.31778 -0.00016 -0.00667 -0.00073 -0.00713 1.31065 A48 0.53645 -0.00005 -0.00755 -0.00288 -0.01004 0.52641 A49 2.80615 -0.00065 -0.00600 -0.00605 -0.01093 2.79522 A50 2.83951 -0.00008 -0.01200 -0.00502 -0.01810 2.82141 A51 2.29879 -0.00006 -0.00738 -0.00315 -0.01063 2.28816 D1 -0.00317 -0.00004 -0.00090 0.00029 -0.00062 -0.00379 D2 3.12684 -0.00007 -0.00028 0.00018 -0.00008 3.12676 D3 -3.06620 -0.00005 0.00335 0.00510 0.00812 -3.05808 D4 0.06381 -0.00008 0.00397 0.00499 0.00866 0.07247 D5 0.00366 0.00002 0.00041 -0.00040 0.00009 0.00375 D6 -3.12893 0.00005 0.00612 0.00306 0.00906 -3.11987 D7 3.06196 0.00002 -0.00391 -0.00541 -0.00888 3.05308 D8 -0.07062 0.00005 0.00179 -0.00195 0.00009 -0.07053 D9 0.62455 -0.00004 -0.00838 0.00755 -0.00086 0.62368 D10 -2.42203 -0.00004 -0.00333 0.01329 0.00954 -2.41249 D11 0.00145 0.00004 0.00104 -0.00007 0.00092 0.00237 D12 -3.14085 -0.00005 -0.00096 0.00009 -0.00086 3.14148 D13 -3.12809 0.00008 0.00045 0.00005 0.00038 -3.12771 D14 0.01279 -0.00001 -0.00156 0.00021 -0.00140 0.01140 D15 -0.18188 0.00000 -0.03136 -0.00556 -0.03695 -0.21883 D16 1.90910 0.00002 -0.03332 -0.00544 -0.03879 1.87031 D17 -2.26401 0.00004 -0.03281 -0.00633 -0.03917 -2.30318 D18 2.94600 -0.00004 -0.03066 -0.00570 -0.03633 2.90968 D19 -1.24620 -0.00002 -0.03261 -0.00558 -0.03816 -1.28437 D20 0.86387 0.00000 -0.03210 -0.00647 -0.03854 0.82532 D21 0.00077 -0.00003 -0.00077 -0.00017 -0.00084 -0.00007 D22 3.13907 -0.00006 -0.00303 0.00151 -0.00149 3.13758 D23 -3.14004 0.00007 0.00145 -0.00035 0.00113 -3.13891 D24 -0.00175 0.00004 -0.00081 0.00133 0.00048 -0.00127 D25 -0.00274 0.00001 0.00024 0.00035 0.00048 -0.00226 D26 3.12956 -0.00003 -0.00565 -0.00323 -0.00890 3.12066 D27 -3.14135 0.00003 0.00229 -0.00116 0.00107 -3.14028 D28 -0.00905 0.00000 -0.00361 -0.00475 -0.00832 -0.01737 D29 0.97943 0.00015 0.02147 0.01206 0.03418 1.01361 D30 -1.14392 0.00001 0.02206 0.01120 0.03369 -1.11023 D31 3.11110 0.00001 0.02133 0.01180 0.03355 -3.13854 D32 -2.15152 0.00019 0.02822 0.01616 0.04485 -2.10667 D33 2.00832 0.00005 0.02880 0.01529 0.04436 2.05267 D34 -0.01986 0.00005 0.02808 0.01590 0.04421 0.02436 D35 -3.07591 -0.00008 -0.01343 -0.00396 -0.01751 -3.09342 D36 -0.97193 -0.00005 -0.01469 -0.00321 -0.01822 -0.99016 D37 1.11559 -0.00007 -0.01521 -0.00341 -0.01893 1.09667 D38 1.08089 -0.00004 -0.01096 -0.00424 -0.01488 1.06601 D39 -3.09832 -0.00001 -0.01221 -0.00349 -0.01560 -3.11391 D40 -1.01079 -0.00003 -0.01274 -0.00369 -0.01630 -1.02709 D41 -0.96789 -0.00004 -0.01082 -0.00351 -0.01327 -0.98116 D42 1.13609 0.00000 -0.01208 -0.00276 -0.01399 1.12210 D43 -3.05957 -0.00003 -0.01260 -0.00296 -0.01469 -3.07427 D44 3.11538 0.00010 0.00041 0.00126 0.00179 3.11717 D45 -1.03572 0.00009 -0.00043 0.00167 0.00131 -1.03440 D46 1.00619 0.00007 -0.00062 0.00089 0.00035 1.00654 D47 -1.04676 0.00004 -0.00074 0.00096 0.00024 -1.04653 D48 1.08533 0.00003 -0.00159 0.00137 -0.00024 1.08509 D49 3.12723 0.00000 -0.00177 0.00060 -0.00120 3.12603 D50 0.99930 0.00001 -0.00096 0.00174 0.00048 0.99978 D51 3.13140 -0.00001 -0.00180 0.00215 0.00000 3.13140 D52 -1.10988 -0.00003 -0.00199 0.00138 -0.00096 -1.11085 D53 0.46859 -0.00005 -0.05303 -0.01583 -0.06832 0.40026 D54 2.60300 -0.00006 -0.05301 -0.01595 -0.06804 2.53495 D55 -1.60408 -0.00006 -0.05382 -0.01486 -0.06793 -1.67201 D56 -3.12895 0.00000 -0.00069 0.00216 0.00125 -3.12770 D57 1.01822 0.00001 -0.00072 0.00309 0.00242 1.02064 D58 -1.01962 0.00004 0.00015 0.00321 0.00342 -1.01620 D59 -1.03275 0.00001 -0.00207 0.00272 -0.00002 -1.03277 D60 3.11442 0.00003 -0.00210 0.00364 0.00115 3.11558 D61 1.07658 0.00006 -0.00123 0.00377 0.00215 1.07874 D62 1.05701 0.00001 -0.00108 0.00259 0.00117 1.05818 D63 -1.07900 0.00002 -0.00111 0.00351 0.00234 -1.07666 D64 -3.11684 0.00005 -0.00024 0.00363 0.00334 -3.11350 D65 0.50623 -0.00005 -0.00879 -0.01024 -0.01888 0.48735 D66 2.63363 0.00000 -0.00962 -0.00955 -0.01935 2.61427 D67 -1.61779 -0.00006 -0.00995 -0.00986 -0.01984 -1.63763 D68 2.01067 -0.00018 -0.01227 -0.01768 -0.03029 1.98038 D69 2.07788 -0.00001 -0.01101 -0.01628 -0.02706 2.05081 D70 -0.07265 -0.00029 0.05375 0.01143 0.06482 -0.00783 D71 -3.08668 0.00004 0.05741 0.01470 0.07302 -3.01365 D72 -0.08876 -0.00019 0.01324 0.00843 0.02228 -0.06649 D73 0.00419 0.00005 0.01616 0.01104 0.02875 0.03294 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.090909 0.001800 NO RMS Displacement 0.022990 0.001200 NO Predicted change in Energy=-2.302474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815933 0.769054 -0.460216 2 7 0 1.745231 1.657885 -0.031920 3 6 0 1.097967 2.732825 0.590790 4 6 0 -0.254120 2.473582 0.533362 5 7 0 -0.408363 1.244968 -0.123494 6 6 0 -1.724630 -0.871574 0.235700 7 6 0 -1.684375 0.531671 -0.403533 8 6 0 -3.062932 -3.035680 0.480328 9 6 0 -3.028115 -1.617189 -0.125901 10 6 0 3.203154 1.471560 -0.203962 11 53 0 2.231573 -2.298016 -1.359208 12 1 0 1.065732 -0.207252 -0.918210 13 1 0 1.632900 3.567221 1.012924 14 1 0 -1.091018 3.045310 0.898612 15 1 0 -1.637602 -0.779079 1.327829 16 1 0 -0.863450 -1.460822 -0.109070 17 1 0 -1.798795 0.453978 -1.491428 18 1 0 -2.496675 1.159906 -0.020693 19 1 0 -3.986334 -3.560798 0.205548 20 1 0 -2.214062 -3.630433 0.121275 21 1 0 -3.009040 -2.999314 1.576778 22 1 0 -3.900711 -1.042531 0.223349 23 1 0 -3.112831 -1.689947 -1.220812 24 1 0 3.382461 0.433570 -0.510386 25 1 0 3.579162 2.151779 -0.974482 26 1 0 3.708941 1.667326 0.745818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355379 0.000000 3 C 2.245117 1.400791 0.000000 4 C 2.244465 2.232108 1.377912 0.000000 5 N 1.356015 2.194733 2.234491 1.401693 0.000000 6 C 3.103292 4.302292 4.591822 3.666206 2.518199 7 C 2.512191 3.628864 3.684452 2.587358 1.488429 8 C 5.514183 6.738722 7.113433 6.184190 5.072995 9 C 4.536808 5.789626 6.038279 4.986390 3.880083 10 C 2.501600 1.479816 2.579579 3.674293 3.619513 11 I 3.495589 4.200877 5.513340 5.703388 4.587917 12 H 1.106947 2.173928 3.304871 3.322038 2.216635 13 H 3.266085 2.179423 1.077296 2.233130 3.294095 14 H 3.265611 3.291679 2.232500 1.077349 2.179897 15 H 3.407881 4.385347 4.512209 3.622845 2.777432 16 H 2.813535 4.066632 4.682268 4.032807 2.743831 17 H 2.828334 4.017421 4.233203 3.250323 2.104806 18 H 3.364419 4.271051 3.971075 2.657400 2.092570 19 H 6.500202 7.755119 8.099889 7.102860 6.000460 20 H 5.373499 6.608008 7.188952 6.424188 5.204805 21 H 5.742853 6.846933 7.120189 6.215375 5.260073 22 H 5.098611 6.263711 6.274959 5.075115 4.189206 23 H 4.696848 6.018489 6.369744 5.346432 4.139079 24 H 2.588848 2.099618 3.423167 4.298345 3.895946 25 H 3.132384 2.120296 2.990655 4.131730 4.176942 26 H 3.260507 2.112137 2.824271 4.049819 4.229218 6 7 8 9 10 6 C 0.000000 7 C 1.542509 0.000000 8 C 2.556218 3.925254 0.000000 9 C 1.544594 2.549572 1.542997 0.000000 10 C 5.474179 4.981080 7.749019 6.955226 0.000000 11 I 4.497779 4.924946 5.653302 5.445080 4.060575 12 H 3.091756 2.893784 5.196323 4.401734 2.810183 13 H 5.619607 4.714364 8.119901 7.064000 2.887612 14 H 4.022797 2.892410 6.406391 5.151783 4.704495 15 H 1.099488 2.172065 2.800369 2.179285 5.553798 16 H 1.098959 2.175007 2.768625 2.170371 5.014492 17 H 2.178431 1.096652 4.202805 2.768687 5.264269 18 H 2.188310 1.095936 4.263169 2.829444 5.711284 19 H 3.513992 4.734796 1.097235 2.192181 8.785275 20 H 2.804272 4.228369 1.096918 2.185619 7.448647 21 H 2.824088 4.259603 1.098376 2.193113 7.858187 22 H 2.182821 2.789846 2.177281 1.101649 7.547725 23 H 2.172157 2.764782 2.169646 1.100592 7.135879 24 H 5.323760 5.068912 7.386494 6.741582 1.097028 25 H 6.223777 5.536746 8.552403 7.653843 1.094431 26 H 6.019130 5.630149 8.249061 7.545585 1.093721 11 12 13 14 15 11 I 0.000000 12 H 2.434124 0.000000 13 H 6.355031 4.277570 0.000000 14 H 6.684946 4.304831 2.775823 0.000000 15 H 4.949530 3.560855 5.448457 3.887021 0.000000 16 H 3.441352 2.438829 5.724670 4.623033 1.768830 17 H 4.882092 2.995216 5.266934 3.595586 3.081334 18 H 6.008758 3.919872 4.890493 2.525023 2.513201 19 H 6.534941 6.167047 9.112425 7.245954 3.809726 20 H 4.871431 4.853426 8.209774 6.814032 3.149333 21 H 6.047798 5.533926 8.061322 6.377789 2.621499 22 H 6.456442 5.163953 7.245281 5.006077 2.531984 23 H 5.380665 4.444136 7.426261 5.567975 3.082458 24 H 3.083278 2.438074 3.898872 5.368284 5.481841 25 H 4.665263 3.447538 3.121088 5.110525 6.411333 26 H 4.726276 3.642744 2.826817 4.996178 5.908397 16 17 18 19 20 16 H 0.000000 17 H 2.540127 0.000000 18 H 3.089247 1.774382 0.000000 19 H 3.776412 4.876831 4.955331 0.000000 20 H 2.566013 4.410858 4.800768 1.775640 0.000000 21 H 3.132506 4.775333 4.484812 1.775003 1.774483 22 H 3.083898 3.098073 2.623281 2.519784 3.090702 23 H 2.519561 2.529098 3.153029 2.509501 2.524771 24 H 4.666640 5.273355 5.944039 8.412293 6.945228 25 H 5.791081 5.663230 6.229712 9.553152 8.258093 26 H 5.605613 6.067341 6.273331 9.318928 7.971090 21 22 23 24 25 21 H 0.000000 22 H 2.540835 0.000000 23 H 3.090586 1.767910 0.000000 24 H 7.549320 7.467385 6.870433 0.000000 25 H 8.743402 8.221126 7.720253 1.790619 0.000000 26 H 8.221878 8.094634 7.853374 1.790751 1.791917 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436321 1.375611 -0.257404 2 7 0 -0.070651 2.617804 0.142963 3 6 0 -1.220474 3.395940 0.329049 4 6 0 -2.299935 2.592094 0.033686 5 7 0 -1.789980 1.337434 -0.327587 6 6 0 -2.286351 -1.069200 0.222915 7 6 0 -2.569798 0.127934 -0.707602 8 6 0 -2.750269 -3.542597 0.671617 9 6 0 -3.054013 -2.329750 -0.232585 10 6 0 1.333648 3.035142 0.351836 11 53 0 2.199996 -0.910941 -0.055763 12 1 0 0.277712 0.541949 -0.400572 13 1 0 -1.180564 4.424100 0.648205 14 1 0 -3.355799 2.805174 0.054385 15 1 0 -2.572527 -0.808820 1.252079 16 1 0 -1.208878 -1.285291 0.231197 17 1 0 -2.314428 -0.129988 -1.742449 18 1 0 -3.629890 0.404381 -0.678286 19 1 0 -3.289602 -4.435210 0.330610 20 1 0 -1.677332 -3.770613 0.664963 21 1 0 -3.046481 -3.345973 1.710860 22 1 0 -4.137575 -2.130966 -0.235705 23 1 0 -2.772156 -2.571764 -1.268581 24 1 0 1.962380 2.136163 0.350813 25 1 0 1.649169 3.704498 -0.454507 26 1 0 1.421677 3.544506 1.315696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5432546 0.4060210 0.2392697 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.7885808635 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15635. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709341328 A.U. after 12 cycles Convg = 0.3499D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15635. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160623 -0.000493673 0.000508377 2 7 -0.000115795 0.000028174 -0.000149120 3 6 0.000020185 0.000025975 -0.000140469 4 6 0.000007705 -0.000154338 0.000113839 5 7 0.000222084 0.000173088 -0.000058160 6 6 -0.000128436 -0.000005943 0.000082433 7 6 -0.000139221 -0.000175110 0.000063617 8 6 -0.000113191 0.000171052 -0.000064812 9 6 0.000226042 -0.000113915 0.000038375 10 6 -0.000045607 -0.000021722 -0.000113300 11 53 0.000074567 0.000092813 0.000311301 12 1 -0.000077130 0.000539845 -0.000717742 13 1 -0.000018520 0.000017475 0.000048585 14 1 0.000008354 0.000041637 0.000027979 15 1 0.000032565 0.000109535 0.000105594 16 1 -0.000161126 -0.000163110 -0.000258370 17 1 0.000002078 -0.000056721 0.000004471 18 1 -0.000040756 0.000115368 0.000003090 19 1 -0.000037515 -0.000005100 -0.000037802 20 1 0.000098187 -0.000177173 0.000077844 21 1 0.000033865 -0.000008109 0.000008959 22 1 -0.000043226 0.000073560 0.000011794 23 1 -0.000011668 -0.000012396 -0.000024384 24 1 -0.000068026 -0.000015111 0.000070566 25 1 0.000039525 0.000101092 0.000029030 26 1 0.000074438 -0.000087192 0.000058305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717742 RMS 0.000164038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000519942 RMS 0.000083900 Search for a local minimum. Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -4.92D-06 DEPred=-2.30D-05 R= 2.14D-01 Trust test= 2.14D-01 RLast= 2.56D-01 DXMaxT set to 2.72D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00021 0.00142 0.00260 0.00444 0.00485 Eigenvalues --- 0.00610 0.00717 0.00723 0.00899 0.01070 Eigenvalues --- 0.01250 0.01762 0.02213 0.02597 0.03469 Eigenvalues --- 0.03707 0.03817 0.04385 0.04617 0.04757 Eigenvalues --- 0.05217 0.05433 0.05725 0.06273 0.07225 Eigenvalues --- 0.07516 0.07709 0.08141 0.09059 0.09426 Eigenvalues --- 0.10066 0.11376 0.12270 0.13373 0.14002 Eigenvalues --- 0.15718 0.15927 0.16004 0.16144 0.16404 Eigenvalues --- 0.16708 0.18257 0.18957 0.20708 0.22947 Eigenvalues --- 0.24600 0.25213 0.27110 0.27903 0.28251 Eigenvalues --- 0.29963 0.33245 0.33768 0.35184 0.35282 Eigenvalues --- 0.36302 0.36986 0.37171 0.37211 0.37224 Eigenvalues --- 0.37226 0.37229 0.37231 0.37233 0.37234 Eigenvalues --- 0.37243 0.37265 0.37310 0.38710 0.40655 Eigenvalues --- 0.44388 0.55999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.35182703D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50400 -0.33013 -0.19266 0.04505 -0.02626 Iteration 1 RMS(Cart)= 0.02328141 RMS(Int)= 0.00085500 Iteration 2 RMS(Cart)= 0.00041517 RMS(Int)= 0.00026665 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00026664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56129 -0.00014 0.00034 -0.00034 0.00002 2.56131 R2 2.56250 -0.00006 0.00029 -0.00005 0.00037 2.56286 R3 2.09183 -0.00037 0.00055 -0.00040 0.00044 2.09227 R4 2.64711 -0.00002 -0.00006 -0.00009 -0.00009 2.64702 R5 2.79645 0.00001 -0.00027 -0.00030 -0.00057 2.79588 R6 2.60388 0.00003 0.00030 0.00015 0.00047 2.60435 R7 2.03580 0.00002 -0.00006 0.00002 -0.00003 2.03576 R8 2.64882 -0.00001 -0.00077 -0.00020 -0.00101 2.64781 R9 2.03589 0.00002 -0.00005 0.00005 0.00000 2.03590 R10 2.81272 0.00026 -0.00046 -0.00001 -0.00057 2.81216 R11 2.91492 0.00003 -0.00011 0.00008 -0.00005 2.91487 R12 2.91886 -0.00012 -0.00014 -0.00041 -0.00054 2.91832 R13 2.07773 0.00012 -0.00005 0.00020 0.00015 2.07788 R14 2.07673 0.00005 0.00027 0.00022 0.00046 2.07719 R15 2.07237 0.00000 -0.00021 -0.00017 -0.00037 2.07200 R16 2.07102 0.00010 -0.00017 0.00021 0.00004 2.07106 R17 2.91584 -0.00003 -0.00019 -0.00034 -0.00038 2.91547 R18 2.07347 0.00004 -0.00008 0.00004 -0.00003 2.07344 R19 2.07288 0.00017 -0.00040 0.00022 -0.00037 2.07251 R20 2.07563 0.00001 -0.00007 0.00001 -0.00006 2.07557 R21 2.08182 0.00008 -0.00006 0.00010 0.00005 2.08186 R22 2.07982 0.00003 -0.00006 -0.00001 -0.00007 2.07974 R23 2.07308 -0.00001 0.00001 0.00000 0.00001 2.07310 R24 2.06818 0.00005 -0.00008 0.00011 0.00004 2.06821 R25 2.06683 0.00007 -0.00024 0.00006 -0.00018 2.06665 R26 4.59983 -0.00010 -0.00002 0.00154 0.00174 4.60157 R27 6.50321 0.00003 0.02966 0.02457 0.05426 6.55748 R28 9.20567 0.00005 0.07048 0.05254 0.12280 9.32847 A1 1.88642 0.00006 -0.00031 -0.00019 -0.00059 1.88584 A2 2.15844 0.00000 0.00142 -0.00018 0.00128 2.15972 A3 2.23449 -0.00005 -0.00151 0.00007 -0.00141 2.23308 A4 1.90381 0.00000 -0.00011 0.00025 0.00017 1.90398 A5 2.16059 -0.00013 -0.00076 -0.00062 -0.00140 2.15919 A6 2.21873 0.00012 0.00088 0.00036 0.00123 2.21995 A7 1.86555 -0.00002 0.00014 -0.00015 0.00003 1.86558 A8 2.14017 0.00004 -0.00033 0.00025 -0.00010 2.14007 A9 2.27746 -0.00002 0.00018 -0.00009 0.00007 2.27753 A10 1.86755 -0.00001 -0.00015 -0.00011 -0.00031 1.86724 A11 2.27612 -0.00004 -0.00027 -0.00031 -0.00056 2.27556 A12 2.13951 0.00005 0.00042 0.00042 0.00087 2.14038 A13 1.90143 -0.00003 0.00042 0.00020 0.00071 1.90214 A14 2.16410 -0.00010 -0.00319 -0.00081 -0.00439 2.15971 A15 2.21750 0.00013 0.00270 0.00055 0.00349 2.22098 A16 1.94352 0.00010 -0.00117 -0.00017 -0.00146 1.94205 A17 1.91032 -0.00013 0.00034 -0.00059 -0.00011 1.91022 A18 1.91486 0.00007 -0.00001 -0.00024 -0.00041 1.91445 A19 1.91766 0.00006 -0.00090 0.00033 -0.00084 1.91682 A20 1.90607 -0.00008 0.00260 -0.00002 0.00342 1.90950 A21 1.86994 -0.00002 -0.00083 0.00073 -0.00056 1.86938 A22 1.96099 -0.00002 -0.00048 -0.00014 -0.00080 1.96019 A23 1.88603 -0.00003 -0.00051 -0.00023 -0.00100 1.88503 A24 1.87023 0.00002 0.00130 0.00007 0.00174 1.87197 A25 1.92190 0.00004 0.00076 -0.00039 0.00076 1.92265 A26 1.93626 -0.00001 -0.00076 0.00067 -0.00038 1.93587 A27 1.88580 0.00000 -0.00030 0.00001 -0.00031 1.88548 A28 1.93967 -0.00001 0.00025 -0.00014 0.00013 1.93980 A29 1.93092 0.00006 -0.00044 0.00021 -0.00067 1.93025 A30 1.93977 -0.00003 0.00038 -0.00004 0.00052 1.94029 A31 1.88578 -0.00001 -0.00051 0.00004 -0.00048 1.88531 A32 1.88297 0.00002 -0.00030 0.00022 -0.00012 1.88285 A33 1.88256 -0.00003 0.00061 -0.00029 0.00061 1.88317 A34 1.95071 0.00000 0.00066 0.00052 0.00123 1.95193 A35 1.92028 -0.00003 -0.00075 -0.00044 -0.00136 1.91892 A36 1.90686 0.00002 0.00064 0.00010 0.00088 1.90773 A37 1.91465 0.00002 -0.00017 -0.00026 -0.00040 1.91425 A38 1.90535 -0.00001 -0.00003 0.00016 0.00007 1.90542 A39 1.86388 0.00000 -0.00038 -0.00010 -0.00048 1.86340 A40 1.88877 -0.00013 -0.00007 -0.00133 -0.00140 1.88737 A41 1.91992 0.00004 0.00054 0.00059 0.00113 1.92105 A42 1.90934 0.00008 -0.00041 0.00009 -0.00032 1.90902 A43 1.91269 0.00009 -0.00118 0.00037 -0.00081 1.91188 A44 1.91382 -0.00005 0.00139 0.00015 0.00154 1.91536 A45 1.91905 -0.00003 -0.00026 0.00010 -0.00016 1.91888 A46 0.78763 0.00001 0.00181 0.00216 0.00412 0.79174 A47 1.31065 -0.00004 -0.00443 -0.00223 -0.00632 1.30433 A48 0.52641 -0.00004 -0.00604 -0.00416 -0.00993 0.51649 A49 2.79522 -0.00052 -0.00613 -0.00810 -0.01339 2.78184 A50 2.82141 -0.00017 -0.01085 -0.00698 -0.01847 2.80293 A51 2.28816 -0.00010 -0.00631 -0.00469 -0.01125 2.27692 D1 -0.00379 0.00000 -0.00031 -0.00001 -0.00034 -0.00413 D2 3.12676 -0.00003 0.00049 -0.00122 -0.00070 3.12606 D3 -3.05808 -0.00005 0.00457 0.00331 0.00758 -3.05050 D4 0.07247 -0.00008 0.00537 0.00210 0.00722 0.07969 D5 0.00375 0.00000 0.00004 -0.00026 -0.00014 0.00361 D6 -3.11987 0.00000 0.00520 0.00344 0.00856 -3.11131 D7 3.05308 0.00005 -0.00494 -0.00378 -0.00831 3.04477 D8 -0.07053 0.00006 0.00022 -0.00008 0.00039 -0.07014 D9 0.62368 0.00005 -0.00101 0.01400 0.01301 0.63670 D10 -2.41249 -0.00001 0.00479 0.01802 0.02248 -2.39001 D11 0.00237 0.00001 0.00046 0.00028 0.00069 0.00306 D12 3.14148 -0.00002 0.00011 0.00143 0.00155 -3.14015 D13 -3.12771 0.00004 -0.00036 0.00154 0.00109 -3.12662 D14 0.01140 0.00001 -0.00071 0.00269 0.00195 0.01334 D15 -0.21883 0.00000 -0.02318 -0.00565 -0.02886 -0.24769 D16 1.87031 0.00006 -0.02434 -0.00566 -0.03003 1.84028 D17 -2.30318 0.00010 -0.02458 -0.00511 -0.02972 -2.33290 D18 2.90968 -0.00002 -0.02224 -0.00709 -0.02930 2.88038 D19 -1.28437 0.00003 -0.02340 -0.00709 -0.03047 -1.31484 D20 0.82532 0.00007 -0.02364 -0.00654 -0.03015 0.79517 D21 -0.00007 -0.00001 -0.00042 -0.00042 -0.00076 -0.00082 D22 3.13758 -0.00001 -0.00121 -0.00046 -0.00165 3.13593 D23 -3.13891 0.00002 -0.00003 -0.00170 -0.00171 -3.14062 D24 -0.00127 0.00002 -0.00082 -0.00174 -0.00260 -0.00387 D25 -0.00226 0.00001 0.00024 0.00043 0.00057 -0.00169 D26 3.12066 0.00000 -0.00515 -0.00344 -0.00862 3.11204 D27 -3.14028 0.00001 0.00095 0.00047 0.00138 -3.13890 D28 -0.01737 0.00000 -0.00444 -0.00340 -0.00781 -0.02518 D29 1.01361 0.00011 0.02015 0.01488 0.03559 1.04920 D30 -1.11023 0.00009 0.01985 0.01560 0.03583 -1.07440 D31 -3.13854 0.00010 0.01978 0.01567 0.03580 -3.10274 D32 -2.10667 0.00012 0.02628 0.01927 0.04598 -2.06070 D33 2.05267 0.00010 0.02598 0.02000 0.04622 2.09889 D34 0.02436 0.00011 0.02591 0.02007 0.04619 0.07054 D35 -3.09342 0.00008 -0.01070 -0.00158 -0.01231 -3.10573 D36 -0.99016 0.00005 -0.01113 -0.00223 -0.01359 -1.00374 D37 1.09667 0.00007 -0.01150 -0.00204 -0.01373 1.08294 D38 1.06601 0.00003 -0.00902 -0.00148 -0.01022 1.05579 D39 -3.11391 0.00000 -0.00946 -0.00213 -0.01150 -3.12541 D40 -1.02709 0.00002 -0.00982 -0.00194 -0.01164 -1.03873 D41 -0.98116 0.00009 -0.00820 -0.00188 -0.00924 -0.99040 D42 1.12210 0.00006 -0.00864 -0.00253 -0.01052 1.11158 D43 -3.07427 0.00007 -0.00900 -0.00234 -0.01066 -3.08492 D44 3.11717 0.00006 0.00080 0.00448 0.00539 3.12256 D45 -1.03440 0.00007 0.00050 0.00419 0.00476 -1.02964 D46 1.00654 0.00006 -0.00002 0.00387 0.00392 1.01045 D47 -1.04653 -0.00001 -0.00017 0.00384 0.00372 -1.04280 D48 1.08509 0.00000 -0.00047 0.00356 0.00309 1.08818 D49 3.12603 -0.00001 -0.00099 0.00324 0.00225 3.12828 D50 0.99978 -0.00004 -0.00017 0.00490 0.00456 1.00434 D51 3.13140 -0.00003 -0.00047 0.00462 0.00393 3.13533 D52 -1.11085 -0.00004 -0.00099 0.00430 0.00309 -1.10776 D53 0.40026 -0.00008 -0.04148 -0.02592 -0.06696 0.33330 D54 2.53495 0.00003 -0.04127 -0.02630 -0.06684 2.46812 D55 -1.67201 0.00005 -0.04139 -0.02551 -0.06629 -1.73830 D56 -3.12770 -0.00002 0.00037 -0.00003 0.00023 -3.12748 D57 1.02064 0.00000 0.00100 0.00036 0.00141 1.02205 D58 -1.01620 0.00000 0.00157 0.00054 0.00217 -1.01403 D59 -1.03277 0.00000 -0.00040 0.00007 -0.00073 -1.03350 D60 3.11558 0.00002 0.00023 0.00046 0.00045 3.11603 D61 1.07874 0.00002 0.00080 0.00064 0.00121 1.07995 D62 1.05818 -0.00002 0.00032 -0.00019 -0.00006 1.05812 D63 -1.07666 0.00000 0.00095 0.00021 0.00112 -1.07554 D64 -3.11350 -0.00001 0.00153 0.00038 0.00188 -3.11162 D65 0.48735 -0.00006 -0.01039 -0.01326 -0.02347 0.46388 D66 2.61427 -0.00004 -0.01069 -0.01328 -0.02402 2.59025 D67 -1.63763 -0.00004 -0.01098 -0.01315 -0.02409 -1.66172 D68 1.98038 -0.00015 -0.01718 -0.02697 -0.04429 1.93609 D69 2.05081 -0.00007 -0.01530 -0.02484 -0.03992 2.01089 D70 -0.00783 -0.00022 0.03984 0.01946 0.05906 0.05123 D71 -3.01365 -0.00004 0.04462 0.02448 0.06980 -2.94385 D72 -0.06649 -0.00007 0.01267 0.01283 0.02594 -0.04055 D73 0.03294 0.00005 0.01644 0.01677 0.03440 0.06734 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.085934 0.001800 NO RMS Displacement 0.023429 0.001200 NO Predicted change in Energy=-1.628227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819535 0.777373 -0.481513 2 7 0 1.745513 1.658598 -0.030867 3 6 0 1.094346 2.716280 0.616723 4 6 0 -0.257086 2.453944 0.552363 5 7 0 -0.406468 1.241669 -0.134165 6 6 0 -1.723328 -0.872146 0.232205 7 6 0 -1.675993 0.522117 -0.425850 8 6 0 -3.076079 -3.024984 0.502351 9 6 0 -3.027206 -1.617430 -0.127437 10 6 0 3.203601 1.479106 -0.206141 11 53 0 2.254324 -2.272336 -1.399568 12 1 0 1.071565 -0.190451 -0.956533 13 1 0 1.626302 3.542552 1.058116 14 1 0 -1.095617 3.013823 0.931948 15 1 0 -1.644085 -0.764718 1.323641 16 1 0 -0.859806 -1.466899 -0.097707 17 1 0 -1.770785 0.429679 -1.514281 18 1 0 -2.497093 1.152631 -0.066167 19 1 0 -3.999990 -3.549417 0.228044 20 1 0 -2.227972 -3.630355 0.160239 21 1 0 -3.031783 -2.970855 1.598465 22 1 0 -3.898912 -1.031671 0.205284 23 1 0 -3.104534 -1.708105 -1.221519 24 1 0 3.385963 0.440341 -0.508127 25 1 0 3.574823 2.156357 -0.981610 26 1 0 3.710764 1.682898 0.741104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355387 0.000000 3 C 2.245218 1.400744 0.000000 4 C 2.244750 2.232294 1.378162 0.000000 5 N 1.356210 2.194430 2.234000 1.401159 0.000000 6 C 3.113914 4.301945 4.578640 3.649006 2.517253 7 C 2.509166 3.626886 3.684574 2.588851 1.488129 8 C 5.531882 6.742997 7.097016 6.161808 5.073096 9 C 4.545093 5.789692 6.026775 4.971095 3.878500 10 C 2.500406 1.479513 2.580051 3.674506 3.618585 11 I 3.493161 4.193384 5.504296 5.696924 4.585770 12 H 1.107180 2.174867 3.305260 3.321883 2.216267 13 H 3.266121 2.179307 1.077279 2.233384 3.293593 14 H 3.266096 3.291758 2.232451 1.077350 2.179920 15 H 3.421411 4.381384 4.485096 3.588652 2.771729 16 H 2.829178 4.069506 4.672056 4.019810 2.746485 17 H 2.810206 4.009378 4.240130 3.264958 2.103666 18 H 3.363533 4.272816 3.976151 2.663387 2.093625 19 H 6.515551 7.758947 8.084695 7.082009 5.999925 20 H 5.396963 6.618015 7.178158 6.407562 5.209718 21 H 5.762653 6.849022 7.094523 6.182371 5.257341 22 H 5.099811 6.257224 6.256920 5.053007 4.180965 23 H 4.703565 6.022898 6.370629 5.345771 4.142833 24 H 2.588600 2.098333 3.420044 4.295468 3.894163 25 H 3.121426 2.120860 3.003489 4.138255 4.171989 26 H 3.267105 2.111573 2.815847 4.046476 4.232302 6 7 8 9 10 6 C 0.000000 7 C 1.542481 0.000000 8 C 2.556878 3.924758 0.000000 9 C 1.544308 2.548037 1.542799 0.000000 10 C 5.476785 4.977403 7.760359 6.958282 0.000000 11 I 4.521607 4.919805 5.709375 5.471908 4.049533 12 H 3.112754 2.887638 5.231240 4.418551 2.809998 13 H 5.602831 4.714905 8.096530 7.048836 2.888603 14 H 3.998051 2.896385 6.369770 5.128532 4.704666 15 H 1.099569 2.172022 2.798915 2.178478 5.556532 16 H 1.099202 2.174861 2.774810 2.172825 5.020157 17 H 2.178811 1.096455 4.207766 2.773552 5.249481 18 H 2.188027 1.095959 4.255691 2.820995 5.711751 19 H 3.514397 4.733490 1.097217 2.192087 8.795811 20 H 2.804917 4.229800 1.096723 2.184811 7.466111 21 H 2.825473 4.258740 1.098343 2.193289 7.870119 22 H 2.181591 2.784593 2.176832 1.101675 7.544466 23 H 2.172526 2.765449 2.169495 1.100553 7.140160 24 H 5.326872 5.063285 7.401860 6.745968 1.097035 25 H 6.222184 5.527266 8.560545 7.652311 1.094452 26 H 6.026324 5.632614 8.263316 7.552931 1.093626 11 12 13 14 15 11 I 0.000000 12 H 2.435045 0.000000 13 H 6.344096 4.278067 0.000000 14 H 6.678439 4.304696 2.775665 0.000000 15 H 4.988624 3.592176 5.414657 3.838179 0.000000 16 H 3.470068 2.469229 5.710627 4.603549 1.768723 17 H 4.849283 2.962194 5.277064 3.621835 3.081630 18 H 6.007023 3.915603 4.896746 2.534641 2.517026 19 H 6.587602 6.197301 9.090666 7.211586 3.808565 20 H 4.936414 4.895617 8.192204 6.784015 3.147428 21 H 6.117111 5.576390 8.025846 6.325295 2.620739 22 H 6.478975 5.173308 7.223492 4.975191 2.531054 23 H 5.391421 4.451213 7.426099 5.565048 3.082325 24 H 3.071464 2.440370 3.895284 5.364810 5.487159 25 H 4.640229 3.431389 3.143048 5.119566 6.409669 26 H 4.727321 3.654692 2.811368 4.990900 5.916467 16 17 18 19 20 16 H 0.000000 17 H 2.536449 0.000000 18 H 3.089279 1.774040 0.000000 19 H 3.782030 4.882444 4.945151 0.000000 20 H 2.572734 4.415531 4.795899 1.775161 0.000000 21 H 3.139485 4.779428 4.478843 1.774883 1.774696 22 H 3.085028 3.101834 2.609590 2.519876 3.089859 23 H 2.521892 2.536674 3.144460 2.508686 2.524414 24 H 4.672532 5.253999 5.942478 8.426886 6.966601 25 H 5.794410 5.642754 6.222031 9.560172 8.274193 26 H 5.613816 6.058440 6.282544 9.332527 7.989783 21 22 23 24 25 21 H 0.000000 22 H 2.540334 0.000000 23 H 3.090654 1.767587 0.000000 24 H 7.567129 7.466269 6.873958 0.000000 25 H 8.751704 8.211513 7.720455 1.790130 0.000000 26 H 8.237379 8.097108 7.861239 1.791653 1.791755 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390172 1.384390 -0.273874 2 7 0 0.006114 2.610543 0.146343 3 6 0 -1.123894 3.414169 0.344718 4 6 0 -2.223290 2.642076 0.037257 5 7 0 -1.744553 1.381704 -0.344212 6 6 0 -2.330420 -1.000845 0.218622 7 6 0 -2.549669 0.192401 -0.733923 8 6 0 -2.905961 -3.446670 0.692240 9 6 0 -3.136887 -2.236664 -0.236623 10 6 0 1.420535 2.987261 0.361877 11 53 0 2.182809 -0.968021 -0.054541 12 1 0 0.301061 0.532629 -0.424029 13 1 0 -1.058200 4.436184 0.678930 14 1 0 -3.273433 2.881285 0.063019 15 1 0 -2.628918 -0.715432 1.237686 16 1 0 -1.261584 -1.254976 0.253983 17 1 0 -2.270939 -0.084961 -1.757444 18 1 0 -3.601609 0.499821 -0.740307 19 1 0 -3.472679 -4.321816 0.350430 20 1 0 -1.843631 -3.718200 0.715185 21 1 0 -3.219394 -3.222663 1.720802 22 1 0 -4.210901 -1.993491 -0.269009 23 1 0 -2.841430 -2.506461 -1.261871 24 1 0 2.020245 2.068766 0.376031 25 1 0 1.764133 3.636369 -0.449556 26 1 0 1.516037 3.505603 1.320115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5443119 0.4033397 0.2388976 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.8018019274 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15637. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709346878 A.U. after 12 cycles Convg = 0.2537D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3475 LenP2D= 15637. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082889 -0.000418479 0.000728506 2 7 -0.000127767 0.000001604 -0.000265091 3 6 -0.000061620 -0.000013375 -0.000200221 4 6 0.000138229 0.000026290 0.000252487 5 7 0.000251604 -0.000421489 -0.000395222 6 6 -0.000090851 0.000006601 0.000173577 7 6 -0.000136009 0.000120783 0.000208317 8 6 -0.000144291 0.000154142 -0.000111354 9 6 0.000104786 -0.000198511 0.000022930 10 6 0.000047580 0.000071870 -0.000126831 11 53 0.000065784 0.000037068 0.000361861 12 1 -0.000053693 0.000784155 -0.000715704 13 1 -0.000023022 0.000011766 0.000072956 14 1 -0.000035959 0.000016646 -0.000039514 15 1 0.000000930 0.000170816 0.000120336 16 1 -0.000335739 -0.000094983 -0.000339208 17 1 -0.000068183 -0.000135036 -0.000017833 18 1 0.000037006 0.000185656 0.000037433 19 1 -0.000058296 0.000009176 -0.000043832 20 1 0.000173176 -0.000311770 0.000113103 21 1 0.000076545 0.000024912 0.000022900 22 1 -0.000056385 0.000070933 0.000000706 23 1 0.000047009 -0.000033960 -0.000035392 24 1 0.000070885 -0.000075421 0.000052112 25 1 0.000009656 0.000139914 0.000045255 26 1 0.000085736 -0.000129308 0.000077724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784155 RMS 0.000209320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000527504 RMS 0.000106351 Search for a local minimum. Step number 21 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -5.55D-06 DEPred=-1.63D-05 R= 3.41D-01 Trust test= 3.41D-01 RLast= 2.56D-01 DXMaxT set to 2.72D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00018 0.00134 0.00231 0.00435 0.00495 Eigenvalues --- 0.00587 0.00718 0.00737 0.00929 0.01119 Eigenvalues --- 0.01252 0.01754 0.02326 0.02617 0.03472 Eigenvalues --- 0.03745 0.03820 0.04455 0.04627 0.04766 Eigenvalues --- 0.05221 0.05447 0.05714 0.06292 0.07255 Eigenvalues --- 0.07521 0.07705 0.08154 0.09046 0.09434 Eigenvalues --- 0.10274 0.11403 0.12051 0.12724 0.14001 Eigenvalues --- 0.15714 0.15927 0.16009 0.16115 0.16370 Eigenvalues --- 0.17033 0.18337 0.19601 0.21090 0.23052 Eigenvalues --- 0.24794 0.26217 0.27301 0.27966 0.28430 Eigenvalues --- 0.29993 0.33242 0.33942 0.35129 0.35706 Eigenvalues --- 0.36294 0.37008 0.37174 0.37219 0.37224 Eigenvalues --- 0.37228 0.37230 0.37231 0.37233 0.37239 Eigenvalues --- 0.37249 0.37267 0.37340 0.38649 0.41432 Eigenvalues --- 0.44577 0.56018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.69440212D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85627 -0.84706 -0.26073 0.24705 0.00447 Iteration 1 RMS(Cart)= 0.03151224 RMS(Int)= 0.00110028 Iteration 2 RMS(Cart)= 0.00069018 RMS(Int)= 0.00024927 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00024927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024927 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56131 -0.00005 0.00001 0.00064 0.00069 2.56200 R2 2.56286 -0.00014 0.00040 0.00023 0.00093 2.56379 R3 2.09227 -0.00053 0.00016 -0.00034 0.00030 2.09257 R4 2.64702 -0.00001 -0.00010 -0.00012 -0.00020 2.64682 R5 2.79588 0.00021 -0.00041 -0.00011 -0.00052 2.79536 R6 2.60435 -0.00005 0.00032 -0.00009 0.00019 2.60454 R7 2.03576 0.00003 -0.00001 -0.00006 -0.00007 2.03569 R8 2.64781 0.00010 -0.00076 -0.00039 -0.00119 2.64662 R9 2.03590 0.00002 0.00000 -0.00003 -0.00002 2.03587 R10 2.81216 0.00019 -0.00029 -0.00040 -0.00086 2.81130 R11 2.91487 0.00009 -0.00006 0.00002 -0.00015 2.91472 R12 2.91832 0.00002 -0.00048 -0.00013 -0.00064 2.91767 R13 2.07788 0.00014 0.00020 -0.00005 0.00015 2.07803 R14 2.07719 -0.00003 0.00034 0.00012 0.00032 2.07751 R15 2.07200 0.00003 -0.00028 -0.00021 -0.00050 2.07150 R16 2.07106 0.00009 0.00007 -0.00008 -0.00001 2.07105 R17 2.91547 0.00003 -0.00026 -0.00031 -0.00046 2.91501 R18 2.07344 0.00006 -0.00001 -0.00013 -0.00013 2.07331 R19 2.07251 0.00027 -0.00023 -0.00002 -0.00047 2.07203 R20 2.07557 0.00002 -0.00006 -0.00006 -0.00013 2.07544 R21 2.08186 0.00009 0.00008 -0.00003 0.00005 2.08191 R22 2.07974 0.00003 -0.00005 -0.00010 -0.00015 2.07959 R23 2.07310 0.00007 -0.00001 0.00005 0.00004 2.07314 R24 2.06821 0.00006 0.00004 -0.00012 -0.00008 2.06813 R25 2.06665 0.00008 -0.00008 -0.00017 -0.00025 2.06640 R26 4.60157 -0.00009 0.00004 0.00455 0.00497 4.60654 R27 6.55748 0.00010 0.03983 0.02149 0.06127 6.61875 R28 9.32847 0.00004 0.09123 0.05684 0.14787 9.47635 A1 1.88584 0.00018 -0.00044 -0.00010 -0.00074 1.88510 A2 2.15972 0.00008 0.00061 0.00060 0.00092 2.16064 A3 2.23308 -0.00025 -0.00072 -0.00124 -0.00152 2.23156 A4 1.90398 -0.00011 0.00013 -0.00023 0.00001 1.90399 A5 2.15919 0.00015 -0.00112 -0.00018 -0.00135 2.15784 A6 2.21995 -0.00004 0.00098 0.00039 0.00131 2.22127 A7 1.86558 0.00004 0.00002 0.00015 0.00021 1.86579 A8 2.14007 0.00002 0.00000 -0.00001 -0.00003 2.14005 A9 2.27753 -0.00006 -0.00002 -0.00015 -0.00019 2.27734 A10 1.86724 0.00002 -0.00018 0.00016 -0.00005 1.86719 A11 2.27556 0.00001 -0.00052 -0.00038 -0.00089 2.27468 A12 2.14038 -0.00003 0.00070 0.00021 0.00093 2.14130 A13 1.90214 -0.00012 0.00046 0.00001 0.00056 1.90270 A14 2.15971 0.00019 -0.00321 -0.00075 -0.00416 2.15555 A15 2.22098 -0.00007 0.00259 0.00059 0.00321 2.22419 A16 1.94205 0.00024 -0.00102 -0.00008 -0.00120 1.94085 A17 1.91022 -0.00018 -0.00020 0.00013 0.00004 1.91025 A18 1.91445 0.00000 -0.00058 -0.00023 -0.00098 1.91347 A19 1.91682 0.00007 -0.00044 0.00014 -0.00045 1.91637 A20 1.90950 -0.00013 0.00263 -0.00071 0.00253 1.91203 A21 1.86938 -0.00001 -0.00036 0.00079 0.00011 1.86949 A22 1.96019 -0.00002 -0.00056 -0.00026 -0.00105 1.95914 A23 1.88503 -0.00003 -0.00073 0.00006 -0.00095 1.88408 A24 1.87197 0.00002 0.00124 0.00018 0.00183 1.87381 A25 1.92265 -0.00002 0.00054 -0.00012 0.00087 1.92352 A26 1.93587 0.00003 -0.00025 0.00025 -0.00033 1.93555 A27 1.88548 0.00001 -0.00023 -0.00010 -0.00036 1.88512 A28 1.93980 -0.00004 0.00010 -0.00016 -0.00011 1.93969 A29 1.93025 0.00011 -0.00054 0.00036 -0.00050 1.92975 A30 1.94029 -0.00007 0.00033 -0.00001 0.00054 1.94082 A31 1.88531 -0.00002 -0.00029 -0.00023 -0.00038 1.88493 A32 1.88285 0.00006 -0.00004 0.00014 0.00006 1.88291 A33 1.88317 -0.00004 0.00044 -0.00012 0.00040 1.88357 A34 1.95193 0.00003 0.00096 0.00065 0.00167 1.95360 A35 1.91892 -0.00004 -0.00120 0.00011 -0.00107 1.91785 A36 1.90773 0.00000 0.00073 -0.00020 0.00048 1.90821 A37 1.91425 0.00004 -0.00019 -0.00036 -0.00063 1.91362 A38 1.90542 -0.00004 0.00001 -0.00006 -0.00001 1.90542 A39 1.86340 0.00001 -0.00036 -0.00019 -0.00054 1.86286 A40 1.88737 0.00007 -0.00110 0.00028 -0.00082 1.88654 A41 1.92105 -0.00005 0.00085 0.00009 0.00094 1.92200 A42 1.90902 0.00007 -0.00009 -0.00019 -0.00029 1.90873 A43 1.91188 0.00006 -0.00035 0.00004 -0.00031 1.91157 A44 1.91536 -0.00014 0.00084 -0.00001 0.00082 1.91618 A45 1.91888 -0.00002 -0.00015 -0.00020 -0.00034 1.91854 A46 0.79174 0.00009 0.00322 0.00407 0.00786 0.79960 A47 1.30433 0.00009 -0.00444 -0.00059 -0.00435 1.29998 A48 0.51649 0.00001 -0.00725 -0.00440 -0.01147 0.50501 A49 2.78184 -0.00046 -0.01061 -0.01130 -0.02137 2.76047 A50 2.80293 -0.00017 -0.01346 -0.00756 -0.02155 2.78139 A51 2.27692 -0.00016 -0.00837 -0.00618 -0.01512 2.26180 D1 -0.00413 0.00003 -0.00024 0.00040 0.00013 -0.00400 D2 3.12606 0.00001 -0.00124 -0.00073 -0.00193 3.12413 D3 -3.05050 -0.00004 0.00560 0.00814 0.01335 -3.03715 D4 0.07969 -0.00006 0.00461 0.00700 0.01129 0.09098 D5 0.00361 -0.00002 -0.00015 -0.00084 -0.00090 0.00270 D6 -3.11131 -0.00003 0.00629 0.00491 0.01114 -3.10017 D7 3.04477 0.00007 -0.00622 -0.00887 -0.01464 3.03013 D8 -0.07014 0.00007 0.00023 -0.00311 -0.00260 -0.07274 D9 0.63670 0.00012 0.01217 0.02081 0.03305 0.66974 D10 -2.39001 0.00001 0.01918 0.03005 0.04890 -2.34111 D11 0.00306 -0.00002 0.00055 0.00020 0.00069 0.00376 D12 -3.14015 -0.00003 0.00055 -0.00211 -0.00155 3.14149 D13 -3.12662 0.00000 0.00160 0.00139 0.00288 -3.12375 D14 0.01334 -0.00001 0.00160 -0.00092 0.00064 0.01398 D15 -0.24769 0.00002 -0.01770 -0.00820 -0.02594 -0.27363 D16 1.84028 0.00011 -0.01830 -0.00793 -0.02627 1.81401 D17 -2.33290 0.00010 -0.01801 -0.00824 -0.02628 -2.35918 D18 2.88038 0.00000 -0.01889 -0.00955 -0.02841 2.85197 D19 -1.31484 0.00008 -0.01949 -0.00928 -0.02873 -1.34357 D20 0.79517 0.00008 -0.01920 -0.00959 -0.02875 0.76642 D21 -0.00082 0.00001 -0.00062 -0.00070 -0.00121 -0.00204 D22 3.13593 0.00002 -0.00085 -0.00157 -0.00239 3.13354 D23 -3.14062 0.00002 -0.00062 0.00186 0.00127 -3.13935 D24 -0.00387 0.00004 -0.00084 0.00099 0.00009 -0.00377 D25 -0.00169 0.00001 0.00049 0.00096 0.00133 -0.00036 D26 3.11204 0.00002 -0.00634 -0.00508 -0.01147 3.10057 D27 -3.13890 -0.00001 0.00070 0.00175 0.00240 -3.13650 D28 -0.02518 0.00001 -0.00614 -0.00429 -0.01040 -0.03558 D29 1.04920 0.00010 0.02650 0.01979 0.04693 1.09614 D30 -1.07440 0.00016 0.02668 0.02006 0.04716 -1.02724 D31 -3.10274 0.00015 0.02668 0.02006 0.04712 -3.05562 D32 -2.06070 0.00009 0.03421 0.02664 0.06135 -1.99935 D33 2.09889 0.00015 0.03439 0.02691 0.06157 2.16046 D34 0.07054 0.00014 0.03439 0.02691 0.06153 0.13208 D35 -3.10573 0.00021 -0.00795 -0.00144 -0.00926 -3.11499 D36 -1.00374 0.00015 -0.00888 -0.00163 -0.01057 -1.01431 D37 1.08294 0.00017 -0.00897 -0.00167 -0.01066 1.07227 D38 1.05579 0.00008 -0.00660 -0.00165 -0.00795 1.04784 D39 -3.12541 0.00002 -0.00752 -0.00183 -0.00925 -3.13467 D40 -1.03873 0.00005 -0.00762 -0.00187 -0.00935 -1.04808 D41 -0.99040 0.00020 -0.00571 -0.00254 -0.00753 -0.99793 D42 1.11158 0.00014 -0.00664 -0.00272 -0.00884 1.10274 D43 -3.08492 0.00016 -0.00674 -0.00276 -0.00893 -3.09386 D44 3.12256 0.00000 0.00487 0.00819 0.01318 3.13574 D45 -1.02964 0.00004 0.00444 0.00825 0.01277 -1.01687 D46 1.01045 0.00003 0.00374 0.00797 0.01178 1.02223 D47 -1.04280 -0.00002 0.00365 0.00839 0.01214 -1.03066 D48 1.08818 0.00002 0.00322 0.00845 0.01173 1.09991 D49 3.12828 0.00001 0.00252 0.00817 0.01073 3.13901 D50 1.00434 -0.00007 0.00450 0.00900 0.01350 1.01785 D51 3.13533 -0.00003 0.00407 0.00906 0.01309 -3.13477 D52 -1.10776 -0.00004 0.00337 0.00878 0.01210 -1.09567 D53 0.33330 -0.00010 -0.04890 -0.02272 -0.07119 0.26211 D54 2.46812 0.00012 -0.04885 -0.02342 -0.07167 2.39644 D55 -1.73830 0.00012 -0.04814 -0.02319 -0.07076 -1.80906 D56 -3.12748 -0.00003 0.00047 0.00111 0.00165 -3.12583 D57 1.02205 -0.00002 0.00147 0.00078 0.00232 1.02437 D58 -1.01403 -0.00003 0.00201 0.00125 0.00333 -1.01070 D59 -1.03350 -0.00001 -0.00019 0.00096 0.00076 -1.03273 D60 3.11603 0.00000 0.00082 0.00063 0.00144 3.11747 D61 1.07995 -0.00002 0.00136 0.00110 0.00245 1.08240 D62 1.05812 -0.00003 0.00023 0.00105 0.00128 1.05941 D63 -1.07554 -0.00002 0.00124 0.00071 0.00195 -1.07358 D64 -3.11162 -0.00003 0.00177 0.00118 0.00296 -3.10865 D65 0.46388 -0.00006 -0.01898 -0.01799 -0.03665 0.42723 D66 2.59025 -0.00006 -0.01937 -0.01810 -0.03734 2.55291 D67 -1.66172 -0.00002 -0.01935 -0.01812 -0.03726 -1.69898 D68 1.93609 -0.00013 -0.03542 -0.03770 -0.07297 1.86313 D69 2.01089 -0.00011 -0.03195 -0.03569 -0.06740 1.94350 D70 0.05123 -0.00016 0.04187 0.01345 0.05537 0.10660 D71 -2.94385 -0.00012 0.05032 0.01853 0.06943 -2.87442 D72 -0.04055 0.00001 0.02037 0.01676 0.03741 -0.00314 D73 0.06734 0.00005 0.02703 0.02095 0.04879 0.11613 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.116764 0.001800 NO RMS Displacement 0.031770 0.001200 NO Predicted change in Energy=-1.890998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824097 0.789833 -0.511757 2 7 0 1.746366 1.660545 -0.032852 3 6 0 1.090672 2.692607 0.650299 4 6 0 -0.259584 2.425351 0.579623 5 7 0 -0.403864 1.236998 -0.147347 6 6 0 -1.722763 -0.872269 0.228692 7 6 0 -1.665992 0.510714 -0.451851 8 6 0 -3.094612 -3.009693 0.531971 9 6 0 -3.024141 -1.619914 -0.133630 10 6 0 3.204662 1.491534 -0.214401 11 53 0 2.280951 -2.243732 -1.436325 12 1 0 1.079338 -0.166408 -1.008398 13 1 0 1.619044 3.505653 1.119581 14 1 0 -1.099600 2.967547 0.980937 15 1 0 -1.656538 -0.746758 1.319143 16 1 0 -0.855276 -1.472330 -0.081167 17 1 0 -1.738224 0.400512 -1.540096 18 1 0 -2.496219 1.144305 -0.119589 19 1 0 -4.016292 -3.535559 0.253221 20 1 0 -2.244357 -3.628769 0.222028 21 1 0 -3.071303 -2.927326 1.626906 22 1 0 -3.897440 -1.019979 0.168313 23 1 0 -3.083859 -1.738922 -1.226018 24 1 0 3.391681 0.455688 -0.523560 25 1 0 3.569652 2.175395 -0.986961 26 1 0 3.713600 1.692977 0.732240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355754 0.000000 3 C 2.245436 1.400636 0.000000 4 C 2.245082 2.232462 1.378264 0.000000 5 N 1.356701 2.194536 2.233534 1.400530 0.000000 6 C 3.130071 4.303302 4.560868 3.624685 2.515931 7 C 2.506399 3.625170 3.684371 2.589934 1.487676 8 C 5.557161 6.750201 7.074378 6.130200 5.073064 9 C 4.556182 5.790449 6.011994 4.951330 3.876595 10 C 2.499578 1.479240 2.580549 3.674708 3.618113 11 I 3.489953 4.183168 5.489828 5.684954 4.580959 12 H 1.107338 2.175862 3.305355 3.321406 2.216043 13 H 3.266325 2.179159 1.077240 2.233350 3.293032 14 H 3.266677 3.291738 2.232086 1.077338 2.179879 15 H 3.444830 4.382094 4.452387 3.544100 2.766781 16 H 2.850103 4.072565 4.654939 3.997926 2.747474 17 H 2.788287 4.000229 4.249022 3.283224 2.102374 18 H 3.362134 4.274758 3.981929 2.670677 2.094592 19 H 6.536327 7.764635 8.064044 7.053499 5.998950 20 H 5.429355 6.630813 7.160002 6.381189 5.215319 21 H 5.793556 6.856624 7.061123 6.136262 5.254028 22 H 5.102042 6.251257 6.236736 5.027273 4.171170 23 H 4.709235 6.025869 6.370693 5.345844 4.147531 24 H 2.589262 2.097507 3.417073 4.292821 3.893346 25 H 3.111860 2.121266 3.015538 4.144842 4.168258 26 H 3.272983 2.111025 2.808152 4.043000 4.234984 6 7 8 9 10 6 C 0.000000 7 C 1.542402 0.000000 8 C 2.557836 3.924554 0.000000 9 C 1.543967 2.546647 1.542555 0.000000 10 C 5.483011 4.974098 7.778108 6.963161 0.000000 11 I 4.547848 4.912690 5.775601 5.498196 4.037147 12 H 3.143310 2.881852 5.280043 4.440319 2.810019 13 H 5.579208 4.714925 8.063099 7.028595 2.889699 14 H 3.962119 2.899950 6.317360 5.098129 4.704690 15 H 1.099647 2.172037 2.794382 2.177910 5.567133 16 H 1.099372 2.174196 2.784609 2.174513 5.028453 17 H 2.179179 1.096193 4.214587 2.777382 5.232582 18 H 2.187716 1.095953 4.247152 2.814215 5.712232 19 H 3.514824 4.732163 1.097147 2.191738 8.810931 20 H 2.805423 4.233667 1.096474 2.184045 7.489979 21 H 2.827866 4.256319 1.098276 2.193408 7.893318 22 H 2.180524 2.776146 2.176176 1.101701 7.542812 23 H 2.172522 2.769575 2.169215 1.100473 7.141759 24 H 5.337311 5.058480 7.429334 6.754475 1.097057 25 H 6.227016 5.519916 8.579319 7.655759 1.094410 26 H 6.032254 5.633810 8.276893 7.557918 1.093492 11 12 13 14 15 11 I 0.000000 12 H 2.437677 0.000000 13 H 6.326626 4.278272 0.000000 14 H 6.665486 4.304288 2.774853 0.000000 15 H 5.033622 3.638580 5.371430 3.771024 0.000000 16 H 3.502490 2.511557 5.687211 4.571681 1.768995 17 H 4.812128 2.922800 5.290277 3.654191 3.081907 18 H 6.002828 3.910570 4.903764 2.546746 2.520146 19 H 6.646702 6.237652 9.060147 7.164290 3.805528 20 H 5.014666 4.954678 8.162809 6.737789 3.139296 21 H 6.204620 5.638733 7.977466 6.249353 2.617471 22 H 6.499612 5.184742 7.198462 4.938484 2.533911 23 H 5.392611 4.455600 7.424601 5.564062 3.082123 24 H 3.058387 2.443154 3.891585 5.361394 5.506899 25 H 4.625080 3.418504 3.164170 5.128552 6.416397 26 H 4.717291 3.664215 2.796960 4.985305 5.927490 16 17 18 19 20 16 H 0.000000 17 H 2.532905 0.000000 18 H 3.088842 1.773590 0.000000 19 H 3.789558 4.888582 4.934647 0.000000 20 H 2.582964 4.426778 4.791907 1.774659 0.000000 21 H 3.153617 4.783462 4.467566 1.774813 1.774696 22 H 3.085713 3.098172 2.594307 2.519818 3.088909 23 H 2.519590 2.546873 3.143645 2.507086 2.524504 24 H 4.685041 5.229944 5.941780 8.450532 7.000258 25 H 5.805718 5.624031 6.213717 9.575991 8.303775 26 H 5.617422 6.046186 6.291939 9.344425 8.004908 21 22 23 24 25 21 H 0.000000 22 H 2.539286 0.000000 23 H 3.090572 1.767187 0.000000 24 H 7.605225 7.469107 6.873309 0.000000 25 H 8.773389 8.203813 7.723228 1.789918 0.000000 26 H 8.257272 8.099757 7.862452 1.792080 1.791396 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338395 1.393596 -0.300522 2 7 0 0.089361 2.600174 0.145866 3 6 0 -1.019946 3.425752 0.368666 4 6 0 -2.139344 2.687410 0.050214 5 7 0 -1.693242 1.425969 -0.363601 6 6 0 -2.376617 -0.925862 0.212419 7 6 0 -2.524808 0.259107 -0.763741 8 6 0 -3.077039 -3.334084 0.714820 9 6 0 -3.219475 -2.135594 -0.245809 10 6 0 1.513527 2.935112 0.364314 11 53 0 2.162448 -1.027833 -0.051044 12 1 0 0.328920 0.524915 -0.462647 13 1 0 -0.928150 4.437383 0.727305 14 1 0 -3.183106 2.951362 0.089556 15 1 0 -2.690683 -0.612794 1.218687 16 1 0 -1.319129 -1.218718 0.280050 17 1 0 -2.221388 -0.041654 -1.773254 18 1 0 -3.565471 0.599680 -0.810054 19 1 0 -3.668221 -4.191036 0.368600 20 1 0 -2.029467 -3.650598 0.783120 21 1 0 -3.418499 -3.075311 1.726083 22 1 0 -4.279735 -1.846187 -0.322209 23 1 0 -2.900856 -2.440666 -1.254002 24 1 0 2.084864 1.998741 0.382042 25 1 0 1.879418 3.571535 -0.447365 26 1 0 1.621511 3.452864 1.321392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5458805 0.4004141 0.2385945 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.8177231293 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709372465 A.U. after 12 cycles Convg = 0.3365D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3474 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059089 -0.000191515 0.001031457 2 7 -0.000290009 -0.000271666 -0.000464481 3 6 -0.000027139 -0.000094970 -0.000109812 4 6 0.000151162 0.000256383 0.000396794 5 7 0.000554786 -0.001092759 -0.000829378 6 6 -0.000032220 -0.000054597 0.000179756 7 6 -0.000186187 0.000418055 0.000419961 8 6 -0.000096155 0.000170649 -0.000156562 9 6 -0.000105746 -0.000234707 0.000009317 10 6 0.000126301 0.000212506 -0.000136066 11 53 0.000032820 -0.000013330 0.000414484 12 1 -0.000083764 0.001100247 -0.000747147 13 1 -0.000010333 0.000072499 0.000001720 14 1 -0.000099686 -0.000000806 -0.000121543 15 1 -0.000034397 0.000198686 0.000114815 16 1 -0.000414821 -0.000016474 -0.000344764 17 1 -0.000104404 -0.000207271 -0.000056327 18 1 0.000078835 0.000258933 0.000070757 19 1 -0.000092373 -0.000003351 -0.000048061 20 1 0.000260693 -0.000483456 0.000110541 21 1 0.000086690 0.000056758 0.000065573 22 1 -0.000080797 0.000067173 0.000022179 23 1 0.000102051 -0.000026181 -0.000067969 24 1 0.000106890 -0.000160206 0.000095849 25 1 -0.000007180 0.000205151 0.000022183 26 1 0.000105893 -0.000165750 0.000126724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001100247 RMS 0.000310837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000716811 RMS 0.000159311 Search for a local minimum. Step number 22 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -2.56D-05 DEPred=-1.89D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 3.11D-01 DXNew= 4.5669D+00 9.3449D-01 Trust test= 1.35D+00 RLast= 3.11D-01 DXMaxT set to 2.72D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00019 0.00117 0.00206 0.00420 0.00491 Eigenvalues --- 0.00587 0.00719 0.00742 0.00921 0.01141 Eigenvalues --- 0.01242 0.01781 0.02354 0.02558 0.03478 Eigenvalues --- 0.03772 0.03823 0.04445 0.04637 0.04797 Eigenvalues --- 0.05214 0.05446 0.05696 0.06318 0.07238 Eigenvalues --- 0.07518 0.07692 0.08170 0.09035 0.09433 Eigenvalues --- 0.10050 0.11403 0.11848 0.12524 0.14019 Eigenvalues --- 0.15723 0.15942 0.16012 0.16090 0.16357 Eigenvalues --- 0.17149 0.18313 0.19633 0.21403 0.23125 Eigenvalues --- 0.24752 0.26546 0.27636 0.28063 0.28942 Eigenvalues --- 0.30211 0.33273 0.34291 0.35107 0.36225 Eigenvalues --- 0.36355 0.37043 0.37174 0.37220 0.37224 Eigenvalues --- 0.37229 0.37231 0.37231 0.37233 0.37241 Eigenvalues --- 0.37257 0.37299 0.37411 0.38647 0.43010 Eigenvalues --- 0.44740 0.56118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-8.75348379D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28862 -1.06617 -1.13145 0.45880 0.45020 Iteration 1 RMS(Cart)= 0.03480467 RMS(Int)= 0.00178634 Iteration 2 RMS(Cart)= 0.00117676 RMS(Int)= 0.00073935 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00073935 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073935 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56200 -0.00019 0.00028 -0.00025 0.00018 2.56218 R2 2.56379 -0.00038 0.00073 -0.00059 0.00076 2.56455 R3 2.09257 -0.00072 -0.00057 -0.00101 -0.00119 2.09138 R4 2.64682 0.00001 -0.00022 -0.00028 -0.00079 2.64603 R5 2.79536 0.00031 -0.00023 -0.00020 -0.00043 2.79493 R6 2.60454 -0.00006 -0.00028 0.00022 -0.00039 2.60415 R7 2.03569 0.00005 0.00001 0.00002 0.00003 2.03572 R8 2.64662 0.00027 -0.00030 -0.00031 -0.00052 2.64610 R9 2.03587 0.00003 0.00005 0.00000 0.00005 2.03592 R10 2.81130 0.00017 -0.00031 0.00018 -0.00025 2.81105 R11 2.91472 0.00018 0.00003 0.00016 -0.00017 2.91454 R12 2.91767 0.00018 -0.00068 0.00020 -0.00072 2.91696 R13 2.07803 0.00013 0.00036 -0.00010 0.00026 2.07829 R14 2.07751 -0.00012 0.00000 0.00018 -0.00033 2.07718 R15 2.07150 0.00008 -0.00032 -0.00001 -0.00033 2.07117 R16 2.07105 0.00011 0.00032 -0.00001 0.00030 2.07135 R17 2.91501 0.00012 -0.00026 0.00014 -0.00070 2.91431 R18 2.07331 0.00009 -0.00002 0.00004 0.00002 2.07333 R19 2.07203 0.00041 0.00009 0.00037 0.00062 2.07265 R20 2.07544 0.00007 -0.00006 0.00016 0.00010 2.07554 R21 2.08191 0.00011 0.00020 0.00022 0.00042 2.08234 R22 2.07959 0.00006 -0.00010 0.00012 0.00002 2.07962 R23 2.07314 0.00015 0.00005 0.00011 0.00016 2.07330 R24 2.06813 0.00011 0.00005 0.00009 0.00015 2.06828 R25 2.06640 0.00013 0.00012 -0.00004 0.00007 2.06648 R26 4.60654 -0.00004 0.00712 0.00299 0.01052 4.61706 R27 6.61875 0.00012 0.03551 -0.00226 0.03267 6.65142 R28 9.47635 0.00002 0.08479 0.02893 0.11426 9.59060 A1 1.88510 0.00032 -0.00048 0.00049 -0.00036 1.88474 A2 2.16064 0.00013 -0.00136 0.00050 -0.00270 2.15794 A3 2.23156 -0.00043 0.00074 -0.00137 0.00160 2.23316 A4 1.90399 -0.00014 0.00024 -0.00022 0.00038 1.90437 A5 2.15784 0.00036 -0.00056 -0.00062 -0.00137 2.15647 A6 2.22127 -0.00022 0.00026 0.00079 0.00086 2.22212 A7 1.86579 0.00003 0.00001 -0.00013 -0.00020 1.86559 A8 2.14005 0.00002 0.00059 -0.00032 0.00031 2.14036 A9 2.27734 -0.00005 -0.00061 0.00047 -0.00010 2.27724 A10 1.86719 -0.00003 0.00019 0.00014 0.00059 1.86778 A11 2.27468 0.00012 -0.00077 -0.00003 -0.00094 2.27374 A12 2.14130 -0.00009 0.00058 -0.00010 0.00035 2.14165 A13 1.90270 -0.00017 0.00004 -0.00028 -0.00041 1.90229 A14 2.15555 0.00048 -0.00019 -0.00056 0.00101 2.15656 A15 2.22419 -0.00030 -0.00028 0.00056 -0.00127 2.22292 A16 1.94085 0.00036 0.00037 0.00007 0.00056 1.94141 A17 1.91025 -0.00019 -0.00066 0.00101 -0.00008 1.91018 A18 1.91347 -0.00011 -0.00141 -0.00074 -0.00150 1.91197 A19 1.91637 0.00006 0.00100 0.00010 0.00203 1.91840 A20 1.91203 -0.00012 -0.00083 -0.00098 -0.00402 1.90801 A21 1.86949 -0.00002 0.00156 0.00056 0.00309 1.87258 A22 1.95914 0.00001 -0.00048 0.00009 -0.00008 1.95906 A23 1.88408 -0.00006 -0.00048 -0.00059 -0.00082 1.88326 A24 1.87381 0.00003 0.00016 0.00045 0.00015 1.87395 A25 1.92352 -0.00009 -0.00011 -0.00041 -0.00072 1.92280 A26 1.93555 0.00008 0.00088 0.00058 0.00149 1.93704 A27 1.88512 0.00003 0.00004 -0.00013 -0.00006 1.88507 A28 1.93969 -0.00007 -0.00055 -0.00062 -0.00136 1.93833 A29 1.92975 0.00019 0.00002 0.00235 0.00286 1.93261 A30 1.94082 -0.00010 0.00002 -0.00016 -0.00018 1.94065 A31 1.88493 -0.00005 0.00039 -0.00081 0.00020 1.88513 A32 1.88291 0.00007 0.00063 -0.00061 0.00006 1.88297 A33 1.88357 -0.00005 -0.00048 -0.00023 -0.00165 1.88192 A34 1.95360 0.00001 0.00118 0.00082 0.00176 1.95537 A35 1.91785 -0.00003 -0.00041 0.00063 0.00105 1.91890 A36 1.90821 -0.00002 -0.00033 -0.00079 -0.00182 1.90640 A37 1.91362 0.00006 -0.00044 -0.00045 -0.00108 1.91254 A38 1.90542 -0.00004 0.00000 0.00001 0.00036 1.90578 A39 1.86286 0.00003 -0.00007 -0.00028 -0.00039 1.86247 A40 1.88654 0.00011 -0.00112 -0.00051 -0.00163 1.88491 A41 1.92200 -0.00010 0.00034 0.00048 0.00082 1.92281 A42 1.90873 0.00007 0.00037 -0.00025 0.00012 1.90885 A43 1.91157 0.00010 0.00180 0.00105 0.00284 1.91441 A44 1.91618 -0.00019 -0.00141 -0.00078 -0.00219 1.91399 A45 1.91854 0.00001 0.00000 0.00001 0.00000 1.91855 A46 0.79960 0.00016 0.00751 0.00850 0.01829 0.81789 A47 1.29998 0.00022 0.00132 0.00530 0.00807 1.30805 A48 0.50501 0.00005 -0.00552 -0.00299 -0.00950 0.49551 A49 2.76047 -0.00043 -0.01889 -0.01597 -0.03762 2.72285 A50 2.78139 -0.00014 -0.01104 -0.00581 -0.01573 2.76566 A51 2.26180 -0.00023 -0.00995 -0.00556 -0.01572 2.24608 D1 -0.00400 0.00002 0.00076 -0.00060 0.00024 -0.00376 D2 3.12413 0.00002 -0.00367 -0.00388 -0.00747 3.11665 D3 -3.03715 -0.00008 0.00991 0.00292 0.01270 -3.02445 D4 0.09098 -0.00008 0.00548 -0.00037 0.00500 0.09597 D5 0.00270 0.00000 -0.00133 0.00031 -0.00108 0.00162 D6 -3.10017 -0.00004 0.00607 0.00738 0.01364 -3.08653 D7 3.03013 0.00015 -0.01100 -0.00324 -0.01461 3.01552 D8 -0.07274 0.00011 -0.00360 0.00384 0.00011 -0.07263 D9 0.66974 0.00019 0.04799 0.04327 0.09123 0.76097 D10 -2.34111 0.00002 0.05906 0.04735 0.10649 -2.23461 D11 0.00376 -0.00003 0.00011 0.00066 0.00070 0.00446 D12 3.14149 0.00002 -0.00223 0.00417 0.00193 -3.13977 D13 -3.12375 -0.00003 0.00474 0.00411 0.00880 -3.11494 D14 0.01398 0.00002 0.00240 0.00762 0.01002 0.02401 D15 -0.27363 -0.00002 0.00626 -0.01306 -0.00681 -0.28044 D16 1.81401 0.00011 0.00795 -0.01182 -0.00387 1.81014 D17 -2.35918 0.00011 0.00840 -0.01168 -0.00328 -2.36246 D18 2.85197 -0.00002 0.00100 -0.01698 -0.01597 2.83599 D19 -1.34357 0.00011 0.00270 -0.01574 -0.01304 -1.35661 D20 0.76642 0.00010 0.00315 -0.01559 -0.01244 0.75398 D21 -0.00204 0.00003 -0.00091 -0.00046 -0.00133 -0.00337 D22 3.13354 0.00007 -0.00101 0.00009 -0.00086 3.13268 D23 -3.13935 -0.00003 0.00168 -0.00434 -0.00268 3.14115 D24 -0.00377 0.00002 0.00158 -0.00380 -0.00221 -0.00599 D25 -0.00036 -0.00001 0.00140 0.00010 0.00151 0.00115 D26 3.10057 0.00004 -0.00664 -0.00736 -0.01385 3.08672 D27 -3.13650 -0.00006 0.00150 -0.00039 0.00109 -3.13541 D28 -0.03558 0.00000 -0.00653 -0.00786 -0.01428 -0.04985 D29 1.09614 0.00008 0.02985 0.01658 0.04630 1.14244 D30 -1.02724 0.00022 0.03062 0.01744 0.04781 -0.97943 D31 -3.05562 0.00020 0.03074 0.01767 0.04822 -3.00741 D32 -1.99935 0.00003 0.03879 0.02503 0.06378 -1.93557 D33 2.16046 0.00017 0.03956 0.02589 0.06529 2.22575 D34 0.13208 0.00015 0.03969 0.02612 0.06570 0.19778 D35 -3.11499 0.00034 0.00614 -0.00536 0.00132 -3.11367 D36 -1.01431 0.00021 0.00513 -0.00633 -0.00027 -1.01458 D37 1.07227 0.00024 0.00566 -0.00639 0.00015 1.07242 D38 1.04784 0.00016 0.00508 -0.00621 -0.00154 1.04630 D39 -3.13467 0.00003 0.00406 -0.00718 -0.00313 -3.13779 D40 -1.04808 0.00006 0.00459 -0.00724 -0.00271 -1.05079 D41 -0.99793 0.00035 0.00439 -0.00704 -0.00436 -1.00229 D42 1.10274 0.00022 0.00338 -0.00801 -0.00595 1.09680 D43 -3.09386 0.00025 0.00391 -0.00807 -0.00553 -3.09939 D44 3.13574 -0.00008 0.01684 0.00432 0.02099 -3.12645 D45 -1.01687 -0.00002 0.01680 0.00474 0.02155 -0.99532 D46 1.02223 -0.00002 0.01628 0.00431 0.02063 1.04286 D47 -1.03066 -0.00004 0.01696 0.00570 0.02263 -1.00803 D48 1.09991 0.00002 0.01692 0.00613 0.02319 1.12310 D49 3.13901 0.00002 0.01640 0.00569 0.02227 -3.12191 D50 1.01785 -0.00010 0.01893 0.00586 0.02519 1.04304 D51 -3.13477 -0.00004 0.01889 0.00629 0.02575 -3.10902 D52 -1.09567 -0.00004 0.01837 0.00585 0.02483 -1.07083 D53 0.26211 -0.00012 -0.02861 0.00665 -0.02277 0.23934 D54 2.39644 0.00018 -0.02958 0.00562 -0.02562 2.37082 D55 -1.80906 0.00018 -0.02795 0.00553 -0.02363 -1.83269 D56 -3.12583 -0.00002 0.00143 0.00686 0.00907 -3.11677 D57 1.02437 -0.00003 0.00146 0.00583 0.00730 1.03166 D58 -1.01070 -0.00007 0.00179 0.00641 0.00817 -1.00253 D59 -1.03273 0.00000 0.00157 0.00700 0.01031 -1.02242 D60 3.11747 -0.00001 0.00160 0.00597 0.00854 3.12601 D61 1.08240 -0.00005 0.00193 0.00655 0.00942 1.09182 D62 1.05941 0.00000 0.00099 0.00816 0.01002 1.06943 D63 -1.07358 -0.00001 0.00102 0.00713 0.00825 -1.06533 D64 -3.10865 -0.00005 0.00135 0.00771 0.00913 -3.09952 D65 0.42723 -0.00005 -0.03295 -0.01487 -0.04768 0.37954 D66 2.55291 -0.00004 -0.03336 -0.01470 -0.04747 2.50544 D67 -1.69898 -0.00001 -0.03268 -0.01596 -0.04816 -1.74714 D68 1.86313 -0.00011 -0.07139 -0.05613 -0.12611 1.73702 D69 1.94350 -0.00014 -0.06666 -0.05495 -0.12172 1.82177 D70 0.10660 -0.00013 0.00924 -0.01591 -0.00522 0.10137 D71 -2.87442 -0.00019 0.02092 -0.01242 0.00698 -2.86744 D72 -0.00314 0.00006 0.03004 0.00815 0.03713 0.03399 D73 0.11613 0.00003 0.03961 0.01154 0.04813 0.16427 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.150674 0.001800 NO RMS Displacement 0.035370 0.001200 NO Predicted change in Energy=-2.627430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828952 0.807213 -0.549241 2 7 0 1.747799 1.665380 -0.041707 3 6 0 1.089307 2.665694 0.683804 4 6 0 -0.259223 2.391590 0.610492 5 7 0 -0.400298 1.232059 -0.161713 6 6 0 -1.724043 -0.871791 0.225777 7 6 0 -1.658509 0.501881 -0.472400 8 6 0 -3.114078 -2.993598 0.561741 9 6 0 -3.019408 -1.625528 -0.143779 10 6 0 3.206191 1.506865 -0.229973 11 53 0 2.302342 -2.222546 -1.435019 12 1 0 1.090682 -0.132075 -1.072730 13 1 0 1.614512 3.464742 1.179956 14 1 0 -1.100020 2.912288 1.037865 15 1 0 -1.669949 -0.731704 1.315261 16 1 0 -0.854732 -1.476247 -0.069457 17 1 0 -1.715445 0.376247 -1.559704 18 1 0 -2.493007 1.140699 -0.160968 19 1 0 -4.027554 -3.525951 0.268619 20 1 0 -2.255554 -3.624722 0.301761 21 1 0 -3.127263 -2.877059 1.653792 22 1 0 -3.897854 -1.013718 0.117487 23 1 0 -3.052169 -1.777282 -1.233259 24 1 0 3.394874 0.479869 -0.566717 25 1 0 3.568622 2.214120 -0.982525 26 1 0 3.715822 1.681574 0.721639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355846 0.000000 3 C 2.245470 1.400217 0.000000 4 C 2.244851 2.231788 1.378057 0.000000 5 N 1.357103 2.194650 2.233638 1.400256 0.000000 6 C 3.152379 4.308418 4.542965 3.597688 2.515677 7 C 2.507308 3.625211 3.683665 2.588756 1.487541 8 C 5.588196 6.760775 7.050599 6.095312 5.073870 9 C 4.570832 5.793683 5.998419 4.932017 3.876320 10 C 2.498542 1.479013 2.580518 3.673992 3.617588 11 I 3.483522 4.167110 5.464043 5.660034 4.567260 12 H 1.106709 2.173857 3.303472 3.320296 2.216717 13 H 3.266448 2.178974 1.077257 2.233120 3.293085 14 H 3.266677 3.290946 2.231440 1.077365 2.179856 15 H 3.476944 4.389576 4.422053 3.498831 2.765833 16 H 2.877356 4.079676 4.637065 3.972043 2.747716 17 H 2.771412 3.995026 4.259288 3.300294 2.101523 18 H 3.361158 4.274804 3.983996 2.673887 2.094702 19 H 6.559791 7.771802 8.043079 7.023851 5.998401 20 H 5.466300 6.643040 7.134662 6.346390 5.219684 21 H 5.837710 6.875660 7.031533 6.088743 5.255211 22 H 5.109110 6.251104 6.223388 5.007875 4.165856 23 H 4.712812 6.025895 6.369223 5.345976 4.151718 24 H 2.586777 2.096170 3.414275 4.288697 3.890135 25 H 3.110131 2.121710 3.021188 4.149891 4.170193 26 H 3.273173 2.110942 2.805085 4.039487 4.233772 6 7 8 9 10 6 C 0.000000 7 C 1.542310 0.000000 8 C 2.558737 3.925112 0.000000 9 C 1.543588 2.546745 1.542185 0.000000 10 C 5.492988 4.973336 7.799153 6.969749 0.000000 11 I 4.560105 4.902803 5.824018 5.508607 4.022137 12 H 3.186844 2.884501 5.342267 4.470592 2.805663 13 H 5.555350 4.713967 8.028194 7.009732 2.890437 14 H 3.920222 2.898771 6.258004 5.066765 4.703837 15 H 1.099784 2.172003 2.787376 2.179165 5.583519 16 H 1.099196 2.172881 2.793817 2.171090 5.041411 17 H 2.178443 1.096017 4.220492 2.777097 5.221971 18 H 2.188833 1.096113 4.242693 2.815920 5.711366 19 H 3.514621 4.731270 1.097159 2.190442 8.826375 20 H 2.804801 4.240831 1.096801 2.186037 7.513095 21 H 2.833611 4.253842 1.098331 2.192994 7.929691 22 H 2.181129 2.767612 2.175222 1.101925 7.545961 23 H 2.170857 2.777729 2.169166 1.100485 7.138577 24 H 5.353349 5.054311 7.463568 6.764214 1.097141 25 H 6.244609 5.524028 8.611827 7.671280 1.094487 26 H 6.029733 5.630349 8.278305 7.553092 1.093532 11 12 13 14 15 11 I 0.000000 12 H 2.443245 0.000000 13 H 6.297336 4.276223 0.000000 14 H 6.637601 4.303711 2.773820 0.000000 15 H 5.056258 3.699073 5.330680 3.698709 0.000000 16 H 3.519778 2.568655 5.663176 4.532722 1.770979 17 H 4.786636 2.893074 5.304069 3.682067 3.081403 18 H 5.994163 3.910765 4.906217 2.552673 2.522413 19 H 6.683474 6.286012 9.029574 7.114289 3.802837 20 H 5.075128 5.028430 8.124601 6.679043 3.120844 21 H 6.280904 5.723628 7.932678 6.164870 2.615514 22 H 6.504919 5.203787 7.181338 4.908003 2.545143 23 H 5.376780 4.460459 7.421612 5.564257 3.081999 24 H 3.041484 2.437176 3.889733 5.356811 5.537345 25 H 4.635971 3.413643 3.171581 5.134748 6.434309 26 H 4.678809 3.660662 2.793787 4.980662 5.931511 16 17 18 19 20 16 H 0.000000 17 H 2.528517 0.000000 18 H 3.088807 1.773542 0.000000 19 H 3.792411 4.890374 4.931226 0.000000 20 H 2.591534 4.445731 4.793719 1.775060 0.000000 21 H 3.177461 4.785790 4.453988 1.774905 1.773940 22 H 3.083743 3.083485 2.587014 2.520114 3.090057 23 H 2.504754 2.555599 3.158652 2.502969 2.530596 24 H 4.704552 5.206930 5.938726 8.475660 7.037703 25 H 5.832544 5.624258 6.210518 9.602899 8.346407 26 H 5.611384 6.033826 6.294529 9.342559 7.999401 21 22 23 24 25 21 H 0.000000 22 H 2.534972 0.000000 23 H 3.090342 1.767123 0.000000 24 H 7.664065 7.475481 6.863190 0.000000 25 H 8.815052 8.208363 7.734924 1.791846 0.000000 26 H 8.275135 8.099238 7.847995 1.790800 1.791493 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280541 1.406604 -0.340365 2 7 0 0.182014 2.588900 0.135597 3 6 0 -0.903631 3.431965 0.402474 4 6 0 -2.044706 2.729151 0.081473 5 7 0 -1.635504 1.471898 -0.379598 6 6 0 -2.416259 -0.847193 0.204243 7 6 0 -2.502320 0.332992 -0.784938 8 6 0 -3.237325 -3.213220 0.728553 9 6 0 -3.292999 -2.030109 -0.259113 10 6 0 1.616496 2.879611 0.348268 11 53 0 2.130575 -1.090164 -0.044406 12 1 0 0.364194 0.526963 -0.528391 13 1 0 -0.782675 4.430272 0.788785 14 1 0 -3.081099 3.015832 0.147937 15 1 0 -2.735475 -0.512593 1.202076 16 1 0 -1.372151 -1.179993 0.289775 17 1 0 -2.190148 0.011302 -1.785097 18 1 0 -3.528461 0.711786 -0.855748 19 1 0 -3.845462 -4.053740 0.371549 20 1 0 -2.206876 -3.568283 0.851344 21 1 0 -3.612787 -2.921807 1.718723 22 1 0 -4.337038 -1.699232 -0.380528 23 1 0 -2.951199 -2.368686 -1.248863 24 1 0 2.160315 1.926767 0.340129 25 1 0 1.993056 3.525918 -0.450726 26 1 0 1.747468 3.369784 1.316973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5474148 0.3995836 0.2389502 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.8876239683 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15630. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709446816 A.U. after 13 cycles Convg = 0.4162D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3473 LenP2D= 15630. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000168142 -0.000092520 0.000816550 2 7 -0.000012926 -0.000363150 -0.000448811 3 6 -0.000036073 0.000032564 -0.000047353 4 6 -0.000048925 0.000531695 0.000542925 5 7 0.000612168 -0.001460784 -0.000867023 6 6 0.000078004 -0.000191000 0.000097289 7 6 -0.000086640 0.000568427 0.000237941 8 6 0.000054849 -0.000041342 0.000064995 9 6 -0.000493012 0.000018818 -0.000155287 10 6 0.000159773 0.000372504 -0.000137657 11 53 0.000013364 -0.000107484 0.000373484 12 1 -0.000567459 0.001038459 -0.000564300 13 1 0.000000305 0.000013092 0.000035845 14 1 -0.000140035 -0.000053489 -0.000171864 15 1 -0.000053922 0.000020624 -0.000014125 16 1 0.000036364 0.000225612 0.000031537 17 1 -0.000125062 -0.000140934 -0.000100971 18 1 0.000100305 0.000128140 0.000065855 19 1 -0.000034904 -0.000091054 -0.000001945 20 1 0.000099358 -0.000284555 -0.000091828 21 1 0.000008204 0.000076228 0.000078150 22 1 -0.000004213 -0.000009119 0.000061081 23 1 0.000038146 -0.000004947 -0.000037404 24 1 0.000195594 -0.000190901 0.000114725 25 1 -0.000016278 0.000127193 0.000025756 26 1 0.000054872 -0.000122077 0.000092436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460784 RMS 0.000322184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000684254 RMS 0.000177239 Search for a local minimum. Step number 23 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -7.44D-05 DEPred=-2.63D-05 R= 2.83D+00 SS= 1.41D+00 RLast= 3.26D-01 DXNew= 4.5669D+00 9.7846D-01 Trust test= 2.83D+00 RLast= 3.26D-01 DXMaxT set to 2.72D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00019 0.00067 0.00213 0.00348 0.00489 Eigenvalues --- 0.00589 0.00638 0.00735 0.00857 0.01039 Eigenvalues --- 0.01235 0.01781 0.02223 0.02391 0.03476 Eigenvalues --- 0.03743 0.03815 0.04391 0.04580 0.04758 Eigenvalues --- 0.05212 0.05440 0.05689 0.06309 0.07252 Eigenvalues --- 0.07505 0.07619 0.08190 0.08616 0.09186 Eigenvalues --- 0.09434 0.11394 0.11860 0.12490 0.14219 Eigenvalues --- 0.15723 0.15880 0.16010 0.16096 0.16379 Eigenvalues --- 0.16656 0.18260 0.18972 0.20623 0.23102 Eigenvalues --- 0.24571 0.25654 0.27434 0.27969 0.28279 Eigenvalues --- 0.29864 0.33287 0.33969 0.34950 0.35441 Eigenvalues --- 0.36322 0.36957 0.37172 0.37220 0.37225 Eigenvalues --- 0.37229 0.37230 0.37231 0.37232 0.37239 Eigenvalues --- 0.37250 0.37298 0.37356 0.38136 0.39602 Eigenvalues --- 0.44439 0.56174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.53836292D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79615 0.04214 -2.26855 0.70478 0.72548 Iteration 1 RMS(Cart)= 0.03748107 RMS(Int)= 0.00396348 Iteration 2 RMS(Cart)= 0.00265241 RMS(Int)= 0.00160725 Iteration 3 RMS(Cart)= 0.00004005 RMS(Int)= 0.00160713 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00160713 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56218 0.00008 0.00022 0.00029 0.00087 2.56304 R2 2.56455 -0.00039 0.00031 -0.00104 0.00095 2.56550 R3 2.09138 -0.00068 -0.00184 -0.00320 -0.00417 2.08721 R4 2.64603 0.00023 -0.00059 0.00046 -0.00090 2.64513 R5 2.79493 0.00037 0.00036 0.00020 0.00057 2.79550 R6 2.60415 0.00004 -0.00119 0.00026 -0.00177 2.60238 R7 2.03572 0.00003 0.00008 0.00002 0.00010 2.03582 R8 2.64610 0.00042 0.00102 0.00058 0.00188 2.64798 R9 2.03592 0.00001 0.00008 0.00000 0.00008 2.03601 R10 2.81105 0.00006 0.00034 -0.00015 0.00014 2.81119 R11 2.91454 0.00021 0.00002 0.00037 -0.00058 2.91396 R12 2.91696 0.00042 -0.00011 0.00156 0.00114 2.91810 R13 2.07829 -0.00001 0.00013 -0.00030 -0.00018 2.07811 R14 2.07718 -0.00019 -0.00098 0.00012 -0.00238 2.07480 R15 2.07117 0.00012 0.00011 0.00003 0.00014 2.07131 R16 2.07135 0.00002 0.00037 -0.00003 0.00034 2.07169 R17 2.91431 0.00025 -0.00016 0.00066 -0.00092 2.91339 R18 2.07333 0.00008 0.00005 0.00014 0.00019 2.07352 R19 2.07265 0.00026 0.00111 0.00032 0.00189 2.07454 R20 2.07554 0.00008 0.00017 0.00032 0.00049 2.07603 R21 2.08234 0.00002 0.00036 0.00014 0.00049 2.08283 R22 2.07962 0.00004 0.00007 0.00006 0.00013 2.07975 R23 2.07330 0.00018 0.00016 0.00046 0.00062 2.07391 R24 2.06828 0.00006 0.00010 0.00018 0.00028 2.06856 R25 2.06648 0.00008 0.00039 -0.00002 0.00037 2.06685 R26 4.61706 0.00014 0.01247 0.01082 0.02440 4.64146 R27 6.65142 -0.00008 -0.03474 0.02845 -0.00796 6.64346 R28 9.59060 0.00005 -0.04587 0.09391 0.04933 9.63994 A1 1.88474 0.00030 0.00031 0.00073 0.00020 1.88494 A2 2.15794 0.00033 -0.00475 0.00071 -0.00879 2.14914 A3 2.23316 -0.00062 0.00371 -0.00218 0.00732 2.24048 A4 1.90437 -0.00023 0.00023 -0.00069 0.00042 1.90480 A5 2.15647 0.00061 0.00084 0.00058 0.00092 2.15739 A6 2.22212 -0.00038 -0.00120 0.00004 -0.00166 2.22047 A7 1.86559 0.00009 -0.00023 0.00027 -0.00018 1.86541 A8 2.14036 -0.00004 0.00077 -0.00043 0.00044 2.14080 A9 2.27724 -0.00006 -0.00053 0.00016 -0.00027 2.27697 A10 1.86778 -0.00010 0.00101 -0.00030 0.00146 1.86924 A11 2.27374 0.00024 -0.00025 0.00087 0.00025 2.27398 A12 2.14165 -0.00014 -0.00075 -0.00056 -0.00169 2.13996 A13 1.90229 -0.00006 -0.00131 -0.00001 -0.00190 1.90038 A14 2.15656 0.00058 0.00762 0.00125 0.01381 2.17037 A15 2.22292 -0.00052 -0.00681 -0.00166 -0.01254 2.21038 A16 1.94141 0.00023 0.00295 -0.00088 0.00214 1.94355 A17 1.91018 -0.00004 -0.00026 0.00077 -0.00003 1.91015 A18 1.91197 -0.00020 -0.00114 -0.00259 -0.00297 1.90900 A19 1.91840 -0.00002 0.00342 -0.00131 0.00368 1.92208 A20 1.90801 0.00008 -0.00931 0.00469 -0.00839 1.89962 A21 1.87258 -0.00008 0.00436 -0.00068 0.00563 1.87821 A22 1.95906 -0.00002 0.00084 -0.00006 0.00180 1.96086 A23 1.88326 -0.00005 0.00056 -0.00003 0.00131 1.88457 A24 1.87395 0.00007 -0.00251 0.00032 -0.00363 1.87033 A25 1.92280 0.00000 -0.00185 0.00026 -0.00247 1.92033 A26 1.93704 -0.00001 0.00242 -0.00027 0.00250 1.93954 A27 1.88507 0.00002 0.00050 -0.00021 0.00042 1.88549 A28 1.93833 0.00000 -0.00169 -0.00048 -0.00214 1.93619 A29 1.93261 0.00011 0.00338 0.00297 0.00722 1.93982 A30 1.94065 -0.00006 -0.00089 -0.00010 -0.00141 1.93924 A31 1.88513 -0.00004 0.00112 -0.00190 -0.00013 1.88500 A32 1.88297 0.00002 0.00064 -0.00098 -0.00027 1.88270 A33 1.88192 -0.00003 -0.00260 0.00036 -0.00347 1.87845 A34 1.95537 -0.00012 0.00021 0.00096 0.00062 1.95599 A35 1.91890 0.00007 0.00292 -0.00018 0.00384 1.92274 A36 1.90640 -0.00001 -0.00315 0.00010 -0.00383 1.90257 A37 1.91254 0.00006 -0.00066 -0.00146 -0.00213 1.91041 A38 1.90578 0.00001 0.00024 0.00071 0.00129 1.90706 A39 1.86247 0.00000 0.00042 -0.00017 0.00018 1.86265 A40 1.88491 0.00024 0.00007 -0.00045 -0.00039 1.88452 A41 1.92281 -0.00008 -0.00091 0.00160 0.00068 1.92350 A42 1.90885 -0.00002 0.00071 -0.00110 -0.00040 1.90844 A43 1.91441 0.00005 0.00458 0.00182 0.00640 1.92081 A44 1.91399 -0.00020 -0.00482 -0.00179 -0.00661 1.90738 A45 1.91855 0.00002 0.00033 -0.00010 0.00023 1.91878 A46 0.81789 0.00016 0.01289 0.01852 0.03598 0.85387 A47 1.30805 0.00021 0.01700 0.00891 0.02927 1.33733 A48 0.49551 0.00005 0.00430 -0.00816 -0.00553 0.48998 A49 2.72285 -0.00053 -0.02079 -0.03559 -0.06296 2.65988 A50 2.76566 -0.00001 0.00897 -0.01810 -0.00686 2.75880 A51 2.24608 -0.00009 -0.00139 -0.01242 -0.01239 2.23368 D1 -0.00376 0.00002 0.00124 -0.00163 -0.00011 -0.00388 D2 3.11665 0.00002 -0.00651 -0.00548 -0.01182 3.10483 D3 -3.02445 -0.00006 0.00458 0.00462 0.00921 -3.01523 D4 0.09597 -0.00006 -0.00317 0.00076 -0.00250 0.09348 D5 0.00162 0.00001 -0.00148 0.00118 -0.00058 0.00104 D6 -3.08653 -0.00005 0.00138 0.00910 0.01086 -3.07567 D7 3.01552 0.00018 -0.00558 -0.00514 -0.01205 3.00348 D8 -0.07263 0.00013 -0.00271 0.00278 -0.00060 -0.07323 D9 0.76097 0.00015 0.08235 0.07765 0.15939 0.92037 D10 -2.23461 -0.00003 0.08670 0.08493 0.17158 -2.06303 D11 0.00446 -0.00004 -0.00052 0.00145 0.00077 0.00523 D12 -3.13977 0.00000 -0.00136 0.00124 -0.00017 -3.13995 D13 -3.11494 -0.00006 0.00759 0.00548 0.01297 -3.10197 D14 0.02401 -0.00002 0.00674 0.00527 0.01203 0.03604 D15 -0.28044 -0.00008 0.04092 -0.03829 0.00267 -0.27777 D16 1.81014 0.00008 0.04599 -0.03542 0.01061 1.82076 D17 -2.36246 0.00004 0.04628 -0.03524 0.01107 -2.35138 D18 2.83599 -0.00007 0.03173 -0.04287 -0.01119 2.82480 D19 -1.35661 0.00009 0.03680 -0.04000 -0.00325 -1.35985 D20 0.75398 0.00005 0.03708 -0.03983 -0.00279 0.75119 D21 -0.00337 0.00004 -0.00038 -0.00071 -0.00110 -0.00446 D22 3.13268 0.00009 0.00075 0.00169 0.00268 3.13536 D23 3.14115 -0.00001 0.00055 -0.00047 -0.00006 3.14109 D24 -0.00599 0.00004 0.00168 0.00193 0.00371 -0.00227 D25 0.00115 -0.00003 0.00115 -0.00028 0.00106 0.00221 D26 3.08672 0.00007 -0.00185 -0.00846 -0.00968 3.07704 D27 -3.13541 -0.00007 0.00013 -0.00246 -0.00236 -3.13778 D28 -0.04985 0.00003 -0.00287 -0.01064 -0.01310 -0.06295 D29 1.14244 0.00016 0.00051 0.04667 0.04637 1.18881 D30 -0.97943 0.00021 0.00191 0.04640 0.04743 -0.93199 D31 -3.00741 0.00018 0.00234 0.04650 0.04814 -2.95926 D32 -1.93557 0.00007 0.00391 0.05601 0.05932 -1.87625 D33 2.22575 0.00012 0.00532 0.05575 0.06038 2.28614 D34 0.19778 0.00009 0.00575 0.05585 0.06109 0.25887 D35 -3.11367 0.00022 0.02359 -0.01253 0.01148 -3.10219 D36 -1.01458 0.00014 0.02358 -0.01243 0.01263 -1.00194 D37 1.07242 0.00016 0.02454 -0.01270 0.01315 1.08557 D38 1.04630 0.00011 0.01753 -0.01082 0.00546 1.05176 D39 -3.13779 0.00004 0.01752 -0.01072 0.00661 -3.13118 D40 -1.05079 0.00005 0.01848 -0.01099 0.00713 -1.04366 D41 -1.00229 0.00034 0.01306 -0.00895 0.00039 -1.00190 D42 1.09680 0.00026 0.01305 -0.00885 0.00155 1.09834 D43 -3.09939 0.00028 0.01401 -0.00912 0.00206 -3.09732 D44 -3.12645 -0.00013 0.01875 -0.00180 0.01613 -3.11033 D45 -0.99532 -0.00009 0.02010 -0.00314 0.01654 -0.97878 D46 1.04286 -0.00005 0.02044 -0.00339 0.01672 1.05958 D47 -1.00803 -0.00003 0.02270 -0.00231 0.02002 -0.98801 D48 1.12310 0.00001 0.02404 -0.00365 0.02043 1.14353 D49 -3.12191 0.00005 0.02439 -0.00389 0.02061 -3.10130 D50 1.04304 -0.00008 0.02450 -0.00112 0.02402 1.06705 D51 -3.10902 -0.00004 0.02585 -0.00246 0.02443 -3.08459 D52 -1.07083 -0.00001 0.02620 -0.00271 0.02461 -1.04623 D53 0.23934 -0.00012 0.06754 -0.02292 0.04277 0.28211 D54 2.37082 0.00009 0.06447 -0.02266 0.03823 2.40905 D55 -1.83269 0.00007 0.06596 -0.02202 0.04120 -1.79149 D56 -3.11677 0.00006 0.00737 0.00807 0.01638 -3.10039 D57 1.03166 0.00001 0.00398 0.00868 0.01257 1.04423 D58 -1.00253 -0.00003 0.00371 0.00930 0.01283 -0.98970 D59 -1.02242 0.00008 0.00991 0.00733 0.01960 -1.00282 D60 3.12601 0.00004 0.00652 0.00794 0.01579 -3.14139 D61 1.09182 -0.00001 0.00625 0.00857 0.01605 1.10787 D62 1.06943 0.00007 0.00829 0.00970 0.01909 1.08852 D63 -1.06533 0.00003 0.00490 0.01031 0.01528 -1.05005 D64 -3.09952 -0.00002 0.00463 0.01093 0.01554 -3.08398 D65 0.37954 0.00006 -0.02143 -0.01677 -0.03879 0.34076 D66 2.50544 0.00011 -0.02070 -0.01676 -0.03704 2.46839 D67 -1.74714 0.00009 -0.02073 -0.01871 -0.03923 -1.78637 D68 1.73702 -0.00008 -0.07624 -0.10524 -0.17841 1.55860 D69 1.82177 -0.00008 -0.07667 -0.09521 -0.17187 1.64990 D70 0.10137 -0.00011 -0.08924 0.00187 -0.08418 0.01720 D71 -2.86744 -0.00012 -0.08905 0.02553 -0.06735 -2.93480 D72 0.03399 -0.00005 0.00767 0.00156 0.00767 0.04166 D73 0.16427 -0.00005 0.00916 0.02128 0.02395 0.18822 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.140891 0.001800 NO RMS Displacement 0.038802 0.001200 NO Predicted change in Energy=-7.034529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.840152 0.826007 -0.593463 2 7 0 1.753846 1.674461 -0.059748 3 6 0 1.091223 2.636358 0.711588 4 6 0 -0.253655 2.348749 0.640573 5 7 0 -0.390850 1.219540 -0.177700 6 6 0 -1.730264 -0.872992 0.225485 7 6 0 -1.652435 0.493501 -0.484737 8 6 0 -3.137596 -2.980652 0.582647 9 6 0 -3.021516 -1.630672 -0.152824 10 6 0 3.213503 1.534401 -0.255082 11 53 0 2.315802 -2.220954 -1.367649 12 1 0 1.116804 -0.088691 -1.147286 13 1 0 1.611628 3.421030 1.235099 14 1 0 -1.096644 2.842489 1.094885 15 1 0 -1.684663 -0.722955 1.313937 16 1 0 -0.863967 -1.483019 -0.062377 17 1 0 -1.707810 0.355800 -1.570734 18 1 0 -2.481671 1.143755 -0.182424 19 1 0 -4.039350 -3.521588 0.269271 20 1 0 -2.269436 -3.620034 0.376127 21 1 0 -3.192514 -2.835296 1.670190 22 1 0 -3.905200 -1.012063 0.073540 23 1 0 -3.028380 -1.807177 -1.239110 24 1 0 3.409587 0.521090 -0.628157 25 1 0 3.571310 2.275803 -0.976553 26 1 0 3.722097 1.671110 0.703502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356305 0.000000 3 C 2.245789 1.399741 0.000000 4 C 2.244549 2.230510 1.377121 0.000000 5 N 1.357606 2.195583 2.234894 1.401252 0.000000 6 C 3.188152 4.325494 4.529087 3.568233 2.516998 7 C 2.517017 3.630156 3.681127 2.581638 1.487616 8 C 5.629952 6.782989 7.032094 6.059949 5.075860 9 C 4.598034 5.808326 5.989105 4.911856 3.878754 10 C 2.499824 1.479314 2.579308 3.672403 3.618907 11 I 3.472877 4.147367 5.423680 5.614023 4.536402 12 H 1.104504 2.167318 3.298782 3.318993 2.219141 13 H 3.266950 2.178843 1.077309 2.232158 3.294311 14 H 3.266175 3.289796 2.230733 1.077408 2.179812 15 H 3.523088 4.411117 4.399245 3.454934 2.769877 16 H 2.918505 4.101539 4.625047 3.943230 2.746081 17 H 2.769162 4.000625 4.271361 3.313048 2.102611 18 H 3.362205 4.270398 3.974003 2.663342 2.092199 19 H 6.592073 7.788985 8.027374 6.995013 5.999136 20 H 5.511526 6.663967 7.109783 6.305528 5.220851 21 H 5.898446 6.913542 7.014865 6.047423 5.263622 22 H 5.132422 6.265778 6.219512 4.995034 4.170591 23 H 4.723988 6.031781 6.365640 5.338917 4.152610 24 H 2.587697 2.096386 3.412343 4.285949 3.890253 25 H 3.115749 2.122575 3.021697 4.153406 4.177628 26 H 3.271379 2.111060 2.802367 4.033579 4.230457 6 7 8 9 10 6 C 0.000000 7 C 1.542004 0.000000 8 C 2.559370 3.926162 0.000000 9 C 1.544192 2.548855 1.541700 0.000000 10 C 5.519721 4.981322 7.837343 6.993111 0.000000 11 I 4.552552 4.888221 5.841262 5.505561 4.018254 12 H 3.256597 2.906304 5.427340 4.526848 2.797607 13 H 5.534094 4.709817 7.997647 6.993715 2.888946 14 H 3.868091 2.884762 6.191675 5.027035 4.702219 15 H 1.099690 2.171642 2.782624 2.182319 5.616895 16 H 1.097938 2.169493 2.797919 2.164486 5.076191 17 H 2.176428 1.096092 4.220575 2.771708 5.228705 18 H 2.190495 1.096292 4.245740 2.826616 5.709018 19 H 3.514094 4.731472 1.097259 2.188541 8.856740 20 H 2.803505 4.247699 1.097798 2.191569 7.551771 21 H 2.841828 4.253992 1.098588 2.191744 7.989867 22 H 2.184668 2.766468 2.173419 1.102187 7.567589 23 H 2.168605 2.784856 2.169740 1.100554 7.148116 24 H 5.393538 5.064129 7.522889 6.798170 1.097467 25 H 6.282237 5.541300 8.664343 7.707428 1.094634 26 H 6.035660 5.628878 8.289082 7.557207 1.093727 11 12 13 14 15 11 I 0.000000 12 H 2.456156 0.000000 13 H 6.253171 4.270686 0.000000 14 H 6.583868 4.303313 2.772924 0.000000 15 H 5.043672 3.782608 5.295693 3.620240 0.000000 16 H 3.515568 2.654172 5.644618 4.483682 1.773550 17 H 4.782296 2.890557 5.318553 3.696305 3.079866 18 H 5.978442 3.924143 4.893920 2.536832 2.521691 19 H 6.690225 6.354316 9.003684 7.059932 3.803712 20 H 5.101234 5.124235 8.085610 6.607288 3.100728 21 H 6.320398 5.835429 7.900045 6.079547 2.619641 22 H 6.499178 5.250100 7.171954 4.877366 2.559873 23 H 5.361718 4.488226 7.415224 5.549643 3.082071 24 H 3.043357 2.428618 3.887677 5.353867 5.592027 25 H 4.685091 3.412417 3.169117 5.138267 6.470251 26 H 4.627688 3.648269 2.792650 4.974492 5.944512 16 17 18 19 20 16 H 0.000000 17 H 2.523582 0.000000 18 H 3.087283 1.774018 0.000000 19 H 3.787983 4.884244 4.939213 0.000000 20 H 2.595085 4.462393 4.801116 1.775867 0.000000 21 H 3.201964 4.784458 4.446384 1.775022 1.772706 22 H 3.080482 3.066466 2.596055 2.520719 3.093347 23 H 2.484847 2.555847 3.181741 2.497294 2.543903 24 H 4.753927 5.206105 5.940818 8.522634 7.099916 25 H 5.885248 5.648767 6.208926 9.648004 8.408624 26 H 5.618458 6.032087 6.288855 9.348407 8.000115 21 22 23 24 25 21 H 0.000000 22 H 2.526142 0.000000 23 H 3.089984 1.767504 0.000000 24 H 7.754707 7.506601 6.873247 0.000000 25 H 8.881324 8.234741 7.765023 1.796261 0.000000 26 H 8.309875 8.109989 7.838442 1.787043 1.791920 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197255 1.428435 -0.394954 2 7 0 0.314567 2.577803 0.111558 3 6 0 -0.736334 3.439160 0.447628 4 6 0 -1.906419 2.781880 0.138850 5 7 0 -1.550852 1.532319 -0.386198 6 6 0 -2.455324 -0.743429 0.195337 7 6 0 -2.479056 0.442272 -0.790222 8 6 0 -3.406555 -3.060475 0.721485 9 6 0 -3.383741 -1.884238 -0.274901 10 6 0 1.762235 2.815828 0.301222 11 53 0 2.070804 -1.176567 -0.033353 12 1 0 0.420937 0.543189 -0.627562 13 1 0 -0.574190 4.417383 0.868799 14 1 0 -2.931412 3.094870 0.249465 15 1 0 -2.758660 -0.395825 1.193574 16 1 0 -1.430880 -1.130191 0.275324 17 1 0 -2.188247 0.104041 -1.791445 18 1 0 -3.481948 0.879865 -0.857863 19 1 0 -4.038189 -3.877047 0.349698 20 1 0 -2.397301 -3.459994 0.885663 21 1 0 -3.802308 -2.745341 1.696659 22 1 0 -4.408603 -1.505117 -0.418913 23 1 0 -3.039096 -2.245701 -1.255606 24 1 0 2.275048 1.847217 0.244202 25 1 0 2.140169 3.487000 -0.476543 26 1 0 1.930771 3.256233 1.288075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5472302 0.4020922 0.2400023 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.8213914687 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15626. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709485922 A.U. after 13 cycles Convg = 0.4719D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15626. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000744953 0.000143107 0.000170769 2 7 0.000422787 -0.000245757 -0.000198807 3 6 0.000157839 0.000196247 0.000248266 4 6 -0.000414440 0.000406874 0.000313144 5 7 0.000488518 -0.000550536 -0.000138575 6 6 -0.000361477 -0.000217331 -0.000189683 7 6 0.000334258 0.000253189 -0.000555699 8 6 0.000156245 -0.000586789 0.000663500 9 6 -0.000405025 0.000451770 -0.000319779 10 6 -0.000123052 0.000172648 -0.000065246 11 53 -0.000046956 -0.000094028 0.000253546 12 1 -0.001848339 0.000183690 -0.000261396 13 1 0.000021583 -0.000051448 0.000009868 14 1 -0.000100713 -0.000143454 -0.000080057 15 1 -0.000019048 -0.000320935 -0.000065635 16 1 0.001242828 0.000190511 0.000618830 17 1 -0.000004847 0.000112351 -0.000070769 18 1 -0.000038440 -0.000160776 -0.000077365 19 1 0.000038236 -0.000202606 0.000104918 20 1 -0.000281351 0.000415461 -0.000526108 21 1 -0.000102057 0.000057924 -0.000001030 22 1 0.000208396 0.000028126 0.000055492 23 1 -0.000130497 -0.000049152 0.000019191 24 1 0.000143747 0.000072381 0.000091866 25 1 -0.000027911 -0.000120097 -0.000014023 26 1 -0.000055237 0.000058631 0.000014782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848339 RMS 0.000367035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000803475 RMS 0.000189489 Search for a local minimum. Step number 24 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -3.91D-05 DEPred=-7.03D-05 R= 5.56D-01 SS= 1.41D+00 RLast= 4.17D-01 DXNew= 4.5669D+00 1.2516D+00 Trust test= 5.56D-01 RLast= 4.17D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00025 0.00086 0.00219 0.00346 0.00490 Eigenvalues --- 0.00589 0.00615 0.00739 0.00879 0.01073 Eigenvalues --- 0.01244 0.01768 0.02300 0.02399 0.03463 Eigenvalues --- 0.03699 0.03809 0.04416 0.04578 0.04772 Eigenvalues --- 0.05208 0.05445 0.05687 0.06209 0.07246 Eigenvalues --- 0.07470 0.07595 0.07932 0.08205 0.09338 Eigenvalues --- 0.09445 0.11434 0.11976 0.12506 0.14111 Eigenvalues --- 0.15715 0.15879 0.15997 0.16115 0.16493 Eigenvalues --- 0.16750 0.18230 0.18757 0.20206 0.23010 Eigenvalues --- 0.24626 0.25411 0.27306 0.27968 0.28310 Eigenvalues --- 0.29941 0.33292 0.33813 0.34928 0.35374 Eigenvalues --- 0.36317 0.37034 0.37172 0.37220 0.37225 Eigenvalues --- 0.37229 0.37231 0.37231 0.37237 0.37242 Eigenvalues --- 0.37249 0.37288 0.37335 0.38267 0.39722 Eigenvalues --- 0.44414 0.56199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.64023078D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04452 -1.11938 2.52064 -2.30803 0.86225 Iteration 1 RMS(Cart)= 0.01136523 RMS(Int)= 0.00070171 Iteration 2 RMS(Cart)= 0.00014105 RMS(Int)= 0.00065821 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00065821 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56304 0.00031 0.00084 -0.00091 -0.00032 2.56272 R2 2.56550 -0.00037 0.00025 -0.00228 -0.00334 2.56216 R3 2.08721 -0.00021 0.00115 -0.00285 -0.00305 2.08416 R4 2.64513 0.00038 0.00059 0.00047 0.00136 2.64648 R5 2.79550 -0.00008 0.00023 -0.00048 -0.00025 2.79525 R6 2.60238 0.00028 0.00022 0.00080 0.00145 2.60383 R7 2.03582 -0.00002 -0.00011 0.00011 0.00000 2.03582 R8 2.64798 0.00024 -0.00021 0.00075 0.00050 2.64849 R9 2.03601 -0.00002 -0.00009 0.00004 -0.00005 2.03596 R10 2.81119 -0.00002 -0.00047 -0.00007 -0.00015 2.81104 R11 2.91396 0.00033 -0.00001 0.00124 0.00182 2.91579 R12 2.91810 0.00027 0.00035 0.00068 0.00121 2.91931 R13 2.07811 -0.00011 -0.00021 0.00022 0.00002 2.07813 R14 2.07480 0.00006 0.00032 0.00082 0.00202 2.07682 R15 2.07131 0.00005 -0.00003 -0.00003 -0.00006 2.07125 R16 2.07169 -0.00009 -0.00036 0.00029 -0.00008 2.07161 R17 2.91339 0.00045 0.00037 0.00092 0.00162 2.91501 R18 2.07352 0.00004 -0.00018 0.00032 0.00014 2.07365 R19 2.07454 -0.00031 -0.00094 0.00012 -0.00063 2.07391 R20 2.07603 0.00001 -0.00022 0.00019 -0.00002 2.07601 R21 2.08283 -0.00014 -0.00041 0.00020 -0.00021 2.08262 R22 2.07975 -0.00001 -0.00018 0.00016 -0.00002 2.07973 R23 2.07391 -0.00007 -0.00010 -0.00003 -0.00012 2.07379 R24 2.06856 -0.00008 -0.00029 0.00024 -0.00006 2.06850 R25 2.06685 -0.00001 -0.00028 0.00027 0.00000 2.06684 R26 4.64146 0.00046 -0.00453 0.01212 0.00641 4.64787 R27 6.64346 -0.00069 0.00632 0.01564 0.02273 6.66619 R28 9.63994 0.00005 -0.01270 0.06668 0.05386 9.69379 A1 1.88494 0.00004 -0.00017 0.00085 0.00145 1.88639 A2 2.14914 0.00045 0.00274 0.00221 0.00758 2.15672 A3 2.24048 -0.00047 -0.00238 -0.00371 -0.00964 2.23083 A4 1.90480 -0.00012 -0.00051 -0.00009 -0.00119 1.90360 A5 2.15739 0.00043 0.00076 0.00058 0.00168 2.15907 A6 2.22047 -0.00032 -0.00015 -0.00059 -0.00043 2.22004 A7 1.86541 0.00000 0.00049 -0.00044 0.00007 1.86548 A8 2.14080 -0.00004 -0.00027 0.00006 -0.00023 2.14057 A9 2.27697 0.00004 -0.00024 0.00042 0.00016 2.27713 A10 1.86924 -0.00017 -0.00037 -0.00053 -0.00117 1.86807 A11 2.27398 0.00028 0.00022 0.00117 0.00153 2.27551 A12 2.13996 -0.00010 0.00014 -0.00064 -0.00036 2.13961 A13 1.90038 0.00025 0.00056 0.00022 0.00084 1.90122 A14 2.17037 0.00007 -0.00271 0.00018 -0.00433 2.16604 A15 2.21038 -0.00031 0.00244 -0.00064 0.00358 2.21396 A16 1.94355 -0.00002 -0.00097 0.00046 -0.00008 1.94347 A17 1.91015 0.00015 0.00022 0.00020 0.00018 1.91033 A18 1.90900 -0.00017 0.00041 -0.00270 -0.00212 1.90688 A19 1.92208 -0.00017 -0.00194 -0.00062 -0.00265 1.91943 A20 1.89962 0.00029 0.00465 0.00235 0.00668 1.90629 A21 1.87821 -0.00008 -0.00242 0.00028 -0.00205 1.87616 A22 1.96086 -0.00007 -0.00066 -0.00031 -0.00114 1.95972 A23 1.88457 -0.00003 0.00042 -0.00056 0.00010 1.88467 A24 1.87033 0.00011 0.00083 0.00054 0.00124 1.87157 A25 1.92033 0.00031 0.00127 -0.00050 0.00037 1.92070 A26 1.93954 -0.00027 -0.00164 0.00095 -0.00019 1.93935 A27 1.88549 -0.00005 -0.00017 -0.00014 -0.00034 1.88515 A28 1.93619 0.00019 0.00109 0.00047 0.00158 1.93777 A29 1.93982 -0.00029 -0.00290 -0.00054 -0.00302 1.93680 A30 1.93924 0.00007 0.00045 -0.00006 0.00019 1.93943 A31 1.88500 0.00006 -0.00035 -0.00033 -0.00093 1.88407 A32 1.88270 -0.00010 0.00012 0.00007 0.00023 1.88293 A33 1.87845 0.00007 0.00166 0.00040 0.00202 1.88047 A34 1.95599 -0.00018 -0.00051 0.00061 0.00020 1.95619 A35 1.92274 0.00002 -0.00133 -0.00130 -0.00276 1.91998 A36 1.90257 0.00007 0.00172 0.00005 0.00184 1.90441 A37 1.91041 0.00008 0.00051 0.00011 0.00059 1.91099 A38 1.90706 0.00004 -0.00040 0.00017 -0.00025 1.90681 A39 1.86265 -0.00002 0.00005 0.00035 0.00042 1.86307 A40 1.88452 0.00024 0.00176 -0.00113 0.00063 1.88514 A41 1.92350 0.00001 -0.00046 0.00053 0.00007 1.92356 A42 1.90844 -0.00014 -0.00029 -0.00042 -0.00071 1.90774 A43 1.92081 -0.00009 -0.00252 0.00203 -0.00049 1.92032 A44 1.90738 -0.00006 0.00192 -0.00157 0.00035 1.90773 A45 1.91878 0.00003 -0.00035 0.00051 0.00016 1.91894 A46 0.85387 0.00007 -0.01025 0.01129 -0.00194 0.85194 A47 1.33733 0.00000 -0.00820 0.00498 -0.00624 1.33108 A48 0.48998 -0.00005 0.00194 -0.00538 -0.00334 0.48664 A49 2.65988 -0.00080 0.01829 -0.02780 -0.00825 2.65164 A50 2.75880 0.00005 0.00138 -0.01049 -0.00858 2.75023 A51 2.23368 0.00028 0.00419 -0.00983 -0.00553 2.22816 D1 -0.00388 0.00005 0.00023 -0.00043 -0.00030 -0.00418 D2 3.10483 0.00006 0.00531 -0.00357 0.00158 3.10641 D3 -3.01523 -0.00003 -0.00047 0.00481 0.00510 -3.01014 D4 0.09348 -0.00003 0.00461 0.00167 0.00698 0.10046 D5 0.00104 -0.00002 -0.00005 0.00054 0.00047 0.00151 D6 -3.07567 -0.00009 -0.00544 0.00428 -0.00118 -3.07685 D7 3.00348 0.00016 0.00116 -0.00444 -0.00348 2.99999 D8 -0.07323 0.00010 -0.00424 -0.00070 -0.00514 -0.07837 D9 0.92037 -0.00016 -0.05441 0.02821 -0.02602 0.89435 D10 -2.06303 -0.00033 -0.05552 0.03407 -0.02077 -2.08380 D11 0.00523 -0.00006 -0.00032 0.00014 0.00002 0.00525 D12 -3.13995 -0.00003 -0.00565 0.00873 0.00307 -3.13687 D13 -3.10197 -0.00008 -0.00566 0.00340 -0.00200 -3.10397 D14 0.03604 -0.00005 -0.01100 0.01198 0.00106 0.03710 D15 -0.27777 -0.00009 -0.00519 -0.01545 -0.02058 -0.29835 D16 1.82076 -0.00005 -0.00745 -0.01336 -0.02076 1.80000 D17 -2.35138 -0.00009 -0.00836 -0.01266 -0.02097 -2.37235 D18 2.82480 -0.00008 0.00086 -0.01916 -0.01835 2.80645 D19 -1.35985 -0.00004 -0.00141 -0.01707 -0.01853 -1.37838 D20 0.75119 -0.00008 -0.00231 -0.01637 -0.01874 0.73245 D21 -0.00446 0.00005 0.00028 0.00019 0.00026 -0.00420 D22 3.13536 0.00004 -0.00099 0.00242 0.00127 3.13663 D23 3.14109 0.00001 0.00619 -0.00931 -0.00312 3.13797 D24 -0.00227 0.00000 0.00492 -0.00708 -0.00211 -0.00439 D25 0.00221 -0.00002 -0.00015 -0.00045 -0.00046 0.00176 D26 3.07704 0.00007 0.00531 -0.00426 0.00088 3.07792 D27 -3.13778 -0.00001 0.00100 -0.00247 -0.00137 -3.13914 D28 -0.06295 0.00008 0.00647 -0.00628 -0.00003 -0.06298 D29 1.18881 0.00043 -0.01054 0.03372 0.02234 1.21115 D30 -0.93199 0.00011 -0.01199 0.03491 0.02253 -0.90946 D31 -2.95926 0.00013 -0.01243 0.03508 0.02224 -2.93702 D32 -1.87625 0.00032 -0.01686 0.03809 0.02057 -1.85568 D33 2.28614 0.00000 -0.01832 0.03929 0.02076 2.30689 D34 0.25887 0.00002 -0.01876 0.03946 0.02046 0.27933 D35 -3.10219 -0.00023 -0.00368 -0.00381 -0.00758 -3.10977 D36 -1.00194 -0.00010 -0.00272 -0.00507 -0.00796 -1.00990 D37 1.08557 -0.00014 -0.00316 -0.00496 -0.00826 1.07731 D38 1.05176 -0.00010 -0.00077 -0.00348 -0.00430 1.04746 D39 -3.13118 0.00002 0.00019 -0.00474 -0.00468 -3.13586 D40 -1.04366 -0.00001 -0.00025 -0.00463 -0.00498 -1.04864 D41 -1.00190 0.00001 0.00179 -0.00236 -0.00070 -1.00259 D42 1.09834 0.00014 0.00276 -0.00362 -0.00107 1.09727 D43 -3.09732 0.00010 0.00231 -0.00351 -0.00138 -3.09870 D44 -3.11033 0.00000 -0.00743 0.00551 -0.00175 -3.11207 D45 -0.97878 -0.00001 -0.00807 0.00515 -0.00281 -0.98159 D46 1.05958 0.00002 -0.00778 0.00487 -0.00281 1.05676 D47 -0.98801 0.00005 -0.00909 0.00566 -0.00339 -0.99140 D48 1.14353 0.00005 -0.00973 0.00530 -0.00445 1.13908 D49 -3.10130 0.00007 -0.00943 0.00501 -0.00446 -3.10575 D50 1.06705 0.00003 -0.01042 0.00704 -0.00346 1.06360 D51 -3.08459 0.00003 -0.01106 0.00668 -0.00452 -3.08910 D52 -1.04623 0.00005 -0.01077 0.00639 -0.00452 -1.05075 D53 0.28211 -0.00019 -0.01880 -0.03214 -0.05136 0.23075 D54 2.40905 -0.00015 -0.01675 -0.03177 -0.04859 2.36046 D55 -1.79149 -0.00023 -0.01790 -0.03104 -0.04923 -1.84071 D56 -3.10039 0.00010 -0.00683 0.00163 -0.00538 -3.10577 D57 1.04423 0.00014 -0.00515 0.00279 -0.00242 1.04181 D58 -0.98970 0.00010 -0.00527 0.00221 -0.00311 -0.99281 D59 -1.00282 0.00011 -0.00848 0.00117 -0.00752 -1.01034 D60 -3.14139 0.00015 -0.00679 0.00233 -0.00456 3.13724 D61 1.10787 0.00011 -0.00692 0.00174 -0.00524 1.10262 D62 1.08852 0.00005 -0.00802 0.00127 -0.00686 1.08166 D63 -1.05005 0.00009 -0.00634 0.00243 -0.00389 -1.05394 D64 -3.08398 0.00005 -0.00646 0.00185 -0.00458 -3.08856 D65 0.34076 0.00017 0.01677 -0.01567 0.00086 0.34161 D66 2.46839 0.00027 0.01610 -0.01564 0.00033 2.46872 D67 -1.78637 0.00022 0.01692 -0.01552 0.00116 -1.78520 D68 1.55860 0.00005 0.06030 -0.04690 0.01178 1.57038 D69 1.64990 0.00019 0.06017 -0.04139 0.01807 1.66797 D70 0.01720 -0.00016 0.03099 0.01738 0.04696 0.06416 D71 -2.93480 0.00014 0.02970 0.03110 0.06115 -2.87365 D72 0.04166 -0.00034 -0.00784 0.01041 0.00199 0.04365 D73 0.18822 -0.00010 -0.00979 0.02224 0.01287 0.20109 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.049645 0.001800 NO RMS Displacement 0.011388 0.001200 NO Predicted change in Energy=-3.092930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841118 0.830135 -0.597976 2 7 0 1.755184 1.673913 -0.057956 3 6 0 1.091588 2.628053 0.723415 4 6 0 -0.253715 2.339109 0.650993 5 7 0 -0.388556 1.216979 -0.177799 6 6 0 -1.730877 -0.873346 0.225791 7 6 0 -1.645914 0.488199 -0.495129 8 6 0 -3.144899 -2.977059 0.589885 9 6 0 -3.022404 -1.631200 -0.153849 10 6 0 3.214697 1.539744 -0.257445 11 53 0 2.322993 -2.208525 -1.387470 12 1 0 1.108701 -0.082068 -1.157128 13 1 0 1.611359 3.410087 1.251486 14 1 0 -1.098004 2.826924 1.109210 15 1 0 -1.694245 -0.714814 1.313386 16 1 0 -0.859191 -1.483799 -0.048666 17 1 0 -1.687509 0.341869 -1.580579 18 1 0 -2.479919 1.139471 -0.208695 19 1 0 -4.048847 -3.516892 0.280703 20 1 0 -2.279775 -3.620022 0.383510 21 1 0 -3.197643 -2.825407 1.676663 22 1 0 -3.904037 -1.007711 0.066503 23 1 0 -3.026903 -1.814547 -1.239004 24 1 0 3.415462 0.524138 -0.621493 25 1 0 3.565863 2.275880 -0.987475 26 1 0 3.725475 1.688892 0.698118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356133 0.000000 3 C 2.245288 1.400459 0.000000 4 C 2.244011 2.231764 1.377887 0.000000 5 N 1.355838 2.195170 2.234757 1.401518 0.000000 6 C 3.193055 4.326853 4.524791 3.561274 2.516778 7 C 2.512534 3.628292 3.682084 2.584121 1.487538 8 C 5.638624 6.786903 7.027299 6.051803 5.077079 9 C 4.602415 5.810190 5.986297 4.906807 3.879414 10 C 2.500677 1.479181 2.579554 3.673436 3.618557 11 I 3.471701 4.142865 5.418918 5.610323 4.533198 12 H 1.102890 2.170158 3.298710 3.314751 2.210970 13 H 3.266486 2.179363 1.077310 2.232955 3.294273 14 H 3.265248 3.291260 2.232196 1.077381 2.179824 15 H 3.531039 4.414199 4.391320 3.440978 2.767721 16 H 2.923540 4.099534 4.616164 3.933287 2.744518 17 H 2.756423 3.993101 4.272985 3.320338 2.102591 18 H 3.358052 4.271352 3.979996 2.670988 2.093027 19 H 6.601552 7.793967 8.023741 6.988053 6.001458 20 H 5.523332 6.670947 7.107747 6.299818 5.223826 21 H 5.903268 6.912545 7.003314 6.032490 5.260313 22 H 5.131833 6.263655 6.213419 4.986750 4.167438 23 H 4.729360 6.035940 6.367868 5.339992 4.156583 24 H 2.592573 2.096683 3.411103 4.286747 3.891972 25 H 3.109039 2.122483 3.028731 4.156652 4.173042 26 H 3.276712 2.110432 2.796431 4.032240 4.232633 6 7 8 9 10 6 C 0.000000 7 C 1.542968 0.000000 8 C 2.560787 3.928387 0.000000 9 C 1.544833 2.550108 1.542557 0.000000 10 C 5.524059 4.978733 7.846270 6.997646 0.000000 11 I 4.562804 4.880657 5.865017 5.516193 4.015172 12 H 3.256039 2.889871 5.433797 4.524645 2.806229 13 H 5.529050 4.711467 7.990954 6.990085 2.888901 14 H 3.856548 2.888554 6.176221 5.017320 4.703613 15 H 1.099699 2.172626 2.783093 2.180950 5.625678 16 H 1.099007 2.169572 2.803933 2.170779 5.077594 17 H 2.177521 1.096058 4.224948 2.776779 5.217012 18 H 2.191181 1.096249 4.245674 2.823812 5.708875 19 H 3.516296 4.734634 1.097331 2.190492 8.866693 20 H 2.805422 4.248678 1.097466 2.189900 7.564604 21 H 2.840242 4.254942 1.098575 2.192627 7.994588 22 H 2.183128 2.766278 2.174523 1.102076 7.567750 23 H 2.170522 2.786237 2.170298 1.100544 7.153482 24 H 5.399598 5.063081 7.534200 6.805166 1.097402 25 H 6.280534 5.531802 8.666936 7.704899 1.094605 26 H 6.046482 5.631814 8.305713 7.568535 1.093727 11 12 13 14 15 11 I 0.000000 12 H 2.459549 0.000000 13 H 6.248144 4.271911 0.000000 14 H 6.579694 4.297449 2.775062 0.000000 15 H 5.065964 3.789500 5.286365 3.597374 0.000000 16 H 3.527593 2.658221 5.634193 4.469904 1.773087 17 H 4.756672 2.859690 5.321380 3.709175 3.080853 18 H 5.972148 3.907669 4.901671 2.548345 2.524358 19 H 6.715279 6.361264 8.997966 7.045417 3.802923 20 H 5.129734 5.135412 8.081877 6.594417 3.106083 21 H 6.344043 5.839597 7.885979 6.056347 2.616635 22 H 6.506296 5.242293 7.165243 4.864718 2.554151 23 H 5.366437 4.484575 7.417062 5.547793 3.082220 24 H 3.040996 2.444491 3.884783 5.354394 5.602487 25 H 4.670611 3.409743 3.181110 5.143092 6.473558 26 H 4.637509 3.664115 2.781765 4.972934 5.960682 16 17 18 19 20 16 H 0.000000 17 H 2.523080 0.000000 18 H 3.087704 1.773738 0.000000 19 H 3.796822 4.891863 4.937890 0.000000 20 H 2.601593 4.461502 4.800368 1.775055 0.000000 21 H 3.200787 4.787669 4.448591 1.775220 1.773736 22 H 3.083993 3.073636 2.591184 2.522467 3.092392 23 H 2.495050 2.561402 3.175995 2.500372 2.539782 24 H 4.757373 5.195516 5.941764 8.535795 7.114761 25 H 5.881977 5.629395 6.200759 9.651337 8.415031 26 H 5.625195 6.025556 6.295323 9.365603 8.021632 21 22 23 24 25 21 H 0.000000 22 H 2.528958 0.000000 23 H 3.090648 1.767681 0.000000 24 H 7.761066 7.509658 6.881485 0.000000 25 H 8.880641 8.227530 7.762695 1.795874 0.000000 26 H 8.322621 8.116653 7.849913 1.787213 1.791998 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184951 1.428493 -0.398577 2 7 0 0.334741 2.571708 0.113360 3 6 0 -0.711808 3.438202 0.452780 4 6 0 -1.886255 2.789055 0.139958 5 7 0 -1.536187 1.539786 -0.390164 6 6 0 -2.467625 -0.724022 0.194448 7 6 0 -2.465139 0.453607 -0.802514 8 6 0 -3.451746 -3.027067 0.728415 9 6 0 -3.404306 -1.858336 -0.277218 10 6 0 1.783525 2.801755 0.303305 11 53 0 2.065706 -1.189383 -0.032551 12 1 0 0.418591 0.535670 -0.633035 13 1 0 -0.543843 4.414550 0.876019 14 1 0 -2.909887 3.106685 0.249684 15 1 0 -2.782100 -0.364610 1.185037 16 1 0 -1.445947 -1.116457 0.294385 17 1 0 -2.158482 0.104785 -1.795302 18 1 0 -3.463677 0.896987 -0.892513 19 1 0 -4.092755 -3.837853 0.359812 20 1 0 -2.449112 -3.439504 0.898867 21 1 0 -3.847991 -2.698406 1.698900 22 1 0 -4.422318 -1.466192 -0.433570 23 1 0 -3.055325 -2.232093 -1.251751 24 1 0 2.289813 1.828990 0.262168 25 1 0 2.168535 3.458280 -0.483398 26 1 0 1.952022 3.255891 1.283921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5478271 0.4009948 0.2398732 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 586.7825533610 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15629. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709538084 A.U. after 12 cycles Convg = 0.3084D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15629. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001095977 -0.000259076 0.000215173 2 7 0.000186701 0.000045902 -0.000019377 3 6 -0.000373665 -0.000104423 -0.000134456 4 6 0.000112003 0.000237953 0.000165003 5 7 -0.000662680 0.000120943 0.000008409 6 6 0.000031371 -0.000177159 -0.000336702 7 6 0.000021513 0.000086682 0.000069664 8 6 0.000231949 -0.000145327 0.000282397 9 6 -0.000099056 0.000188931 -0.000153112 10 6 -0.000084672 0.000151307 0.000081934 11 53 -0.000108716 -0.000155871 0.000293253 12 1 -0.000608782 0.000019121 -0.000764567 13 1 0.000029321 -0.000101740 0.000078237 14 1 -0.000037551 -0.000073419 -0.000007224 15 1 -0.000004210 -0.000140395 -0.000009068 16 1 0.000307341 0.000187409 0.000506963 17 1 0.000095118 0.000105211 -0.000023514 18 1 -0.000056977 -0.000105240 -0.000019939 19 1 0.000010260 -0.000013237 0.000059381 20 1 -0.000101996 0.000189752 -0.000291449 21 1 -0.000033110 0.000010420 -0.000032272 22 1 0.000093300 -0.000008716 0.000021693 23 1 -0.000062277 -0.000022978 0.000048891 24 1 0.000053533 -0.000013312 -0.000014771 25 1 0.000004157 -0.000104021 -0.000008090 26 1 -0.000038850 0.000081284 -0.000016458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095977 RMS 0.000232306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000653797 RMS 0.000125003 Search for a local minimum. Step number 25 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= -5.22D-05 DEPred=-3.09D-05 R= 1.69D+00 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 4.5669D+00 4.7417D-01 Trust test= 1.69D+00 RLast= 1.58D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00018 0.00089 0.00204 0.00339 0.00491 Eigenvalues --- 0.00560 0.00625 0.00736 0.00853 0.01059 Eigenvalues --- 0.01234 0.01838 0.02271 0.02397 0.02970 Eigenvalues --- 0.03480 0.03790 0.04199 0.04588 0.04812 Eigenvalues --- 0.05058 0.05239 0.05510 0.05809 0.06614 Eigenvalues --- 0.07484 0.07625 0.07792 0.08203 0.09248 Eigenvalues --- 0.09433 0.11426 0.11909 0.12411 0.13585 Eigenvalues --- 0.15709 0.15858 0.15993 0.16098 0.16368 Eigenvalues --- 0.16767 0.18145 0.18920 0.20052 0.22811 Eigenvalues --- 0.24664 0.25299 0.27574 0.27843 0.28347 Eigenvalues --- 0.31603 0.33293 0.34178 0.35268 0.36240 Eigenvalues --- 0.36755 0.37092 0.37174 0.37220 0.37223 Eigenvalues --- 0.37226 0.37231 0.37233 0.37238 0.37247 Eigenvalues --- 0.37255 0.37303 0.37495 0.38286 0.40763 Eigenvalues --- 0.44601 0.56193 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.05947809D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07983 0.46759 -3.88323 5.11209 -2.77628 Iteration 1 RMS(Cart)= 0.09699323 RMS(Int)= 0.01664175 Iteration 2 RMS(Cart)= 0.02072854 RMS(Int)= 0.00414356 Iteration 3 RMS(Cart)= 0.00046257 RMS(Int)= 0.00413798 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00413798 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00413798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56272 0.00010 0.00250 -0.00190 0.00201 2.56473 R2 2.56216 0.00065 -0.00133 0.00108 0.00613 2.56829 R3 2.08416 0.00021 -0.00613 -0.00389 -0.00014 2.08402 R4 2.64648 0.00014 0.00135 -0.00025 0.00067 2.64715 R5 2.79525 -0.00007 0.00018 -0.00199 -0.00181 2.79344 R6 2.60383 -0.00020 0.00028 -0.00026 -0.00169 2.60214 R7 2.03582 -0.00002 -0.00013 0.00010 -0.00002 2.03580 R8 2.64849 -0.00003 0.00136 0.00006 0.00088 2.64936 R9 2.03596 -0.00001 -0.00011 0.00000 -0.00011 2.03585 R10 2.81104 -0.00020 -0.00172 -0.00167 -0.00777 2.80327 R11 2.91579 0.00000 0.00106 0.00169 0.00054 2.91632 R12 2.91931 -0.00003 0.00296 -0.00127 0.00045 2.91976 R13 2.07813 -0.00003 -0.00046 0.00066 0.00020 2.07833 R14 2.07682 -0.00010 0.00017 0.00064 -0.00308 2.07374 R15 2.07125 0.00000 -0.00045 -0.00051 -0.00097 2.07028 R16 2.07161 -0.00002 -0.00031 0.00051 0.00020 2.07181 R17 2.91501 0.00005 0.00068 0.00051 0.00233 2.91734 R18 2.07365 -0.00002 0.00002 0.00024 0.00026 2.07392 R19 2.07391 -0.00021 -0.00051 -0.00004 -0.00249 2.07143 R20 2.07601 -0.00003 0.00013 -0.00021 -0.00008 2.07593 R21 2.08262 -0.00007 -0.00032 0.00005 -0.00027 2.08235 R22 2.07973 -0.00004 -0.00030 -0.00010 -0.00040 2.07933 R23 2.07379 0.00003 0.00056 -0.00026 0.00031 2.07410 R24 2.06850 -0.00006 -0.00019 0.00003 -0.00016 2.06834 R25 2.06684 -0.00002 -0.00031 0.00022 -0.00009 2.06676 R26 4.64787 0.00015 0.03391 0.02933 0.07012 4.71799 R27 6.66619 -0.00013 0.10602 0.00568 0.10922 6.77541 R28 9.69379 -0.00013 0.27816 0.06921 0.34557 10.03936 A1 1.88639 -0.00020 0.00065 0.00037 -0.00403 1.88235 A2 2.15672 0.00050 0.00344 0.00509 -0.00233 2.15439 A3 2.23083 -0.00029 -0.00705 -0.00746 0.00047 2.23131 A4 1.90360 -0.00007 -0.00148 -0.00030 0.00126 1.90486 A5 2.15907 0.00022 0.00268 0.00140 0.00247 2.16154 A6 2.22004 -0.00016 -0.00138 -0.00131 -0.00409 2.21595 A7 1.86548 0.00027 0.00087 0.00096 0.00201 1.86750 A8 2.14057 -0.00017 -0.00037 -0.00087 -0.00132 2.13925 A9 2.27713 -0.00010 -0.00052 -0.00008 -0.00069 2.27644 A10 1.86807 -0.00008 -0.00053 -0.00088 -0.00133 1.86674 A11 2.27551 0.00011 0.00177 0.00188 0.00361 2.27912 A12 2.13961 -0.00003 -0.00124 -0.00100 -0.00228 2.13733 A13 1.90122 0.00008 0.00049 -0.00014 0.00209 1.90331 A14 2.16604 0.00001 0.00277 0.00073 0.00481 2.17086 A15 2.21396 -0.00009 -0.00366 -0.00180 -0.00951 2.20446 A16 1.94347 -0.00014 -0.00140 0.00147 -0.00277 1.94070 A17 1.91033 0.00004 0.00042 0.00002 0.00425 1.91457 A18 1.90688 0.00008 -0.00611 -0.00146 -0.01138 1.89550 A19 1.91943 -0.00003 -0.00314 -0.00051 -0.00566 1.91376 A20 1.90629 0.00014 0.01063 -0.00098 0.01811 1.92440 A21 1.87616 -0.00009 -0.00041 0.00144 -0.00255 1.87361 A22 1.95972 -0.00012 -0.00117 -0.00145 -0.00459 1.95513 A23 1.88467 -0.00008 0.00140 -0.00270 -0.00493 1.87974 A24 1.87157 0.00014 0.00048 0.00244 0.00780 1.87937 A25 1.92070 0.00022 0.00068 -0.00110 0.00422 1.92492 A26 1.93935 -0.00013 -0.00073 0.00270 -0.00166 1.93768 A27 1.88515 -0.00002 -0.00059 0.00009 -0.00078 1.88437 A28 1.93777 0.00001 0.00125 -0.00025 -0.00054 1.93723 A29 1.93680 -0.00002 -0.00016 -0.00138 -0.00502 1.93179 A30 1.93943 0.00002 -0.00008 -0.00019 0.00286 1.94229 A31 1.88407 0.00003 -0.00271 0.00080 -0.00038 1.88369 A32 1.88293 -0.00003 -0.00013 0.00060 0.00015 1.88308 A33 1.88047 -0.00001 0.00175 0.00052 0.00306 1.88353 A34 1.95619 -0.00009 0.00170 -0.00036 0.00246 1.95864 A35 1.91998 0.00000 -0.00247 -0.00273 -0.00524 1.91473 A36 1.90441 0.00005 0.00164 0.00070 0.00171 1.90611 A37 1.91099 0.00001 -0.00187 0.00166 -0.00090 1.91010 A38 1.90681 0.00003 0.00086 -0.00029 0.00058 1.90738 A39 1.86307 -0.00001 0.00012 0.00110 0.00139 1.86446 A40 1.88514 0.00008 0.00160 -0.00119 0.00041 1.88555 A41 1.92356 0.00005 0.00184 0.00087 0.00271 1.92627 A42 1.90774 -0.00007 -0.00247 -0.00042 -0.00288 1.90485 A43 1.92032 -0.00007 0.00186 0.00158 0.00343 1.92375 A44 1.90773 0.00002 -0.00245 -0.00125 -0.00370 1.90403 A45 1.91894 0.00000 -0.00043 0.00036 -0.00006 1.91888 A46 0.85194 0.00001 0.03268 0.02318 0.06915 0.92109 A47 1.33108 -0.00001 0.00765 0.01525 0.03663 1.36771 A48 0.48664 0.00000 -0.02182 -0.00579 -0.02605 0.46059 A49 2.65164 -0.00065 -0.07777 -0.05589 -0.12502 2.52661 A50 2.75023 0.00010 -0.04295 -0.01559 -0.06327 2.68696 A51 2.22816 0.00007 -0.03039 -0.01637 -0.05266 2.17549 D1 -0.00418 0.00003 -0.00068 0.00138 0.00084 -0.00334 D2 3.10641 0.00000 -0.00450 -0.00572 -0.00939 3.09702 D3 -3.01014 0.00003 0.02716 0.01668 0.03835 -2.97178 D4 0.10046 0.00001 0.02334 0.00958 0.02812 0.12858 D5 0.00151 -0.00002 -0.00037 -0.00217 -0.00179 -0.00029 D6 -3.07685 0.00001 0.01461 0.01746 0.03199 -3.04486 D7 2.99999 0.00006 -0.02894 -0.01700 -0.04177 2.95822 D8 -0.07837 0.00009 -0.01396 0.00263 -0.00798 -0.08635 D9 0.89435 -0.00003 0.09720 0.05794 0.15634 1.05069 D10 -2.08380 -0.00005 0.13009 0.07545 0.20209 -1.88171 D11 0.00525 -0.00002 0.00148 -0.00005 0.00046 0.00571 D12 -3.13687 -0.00007 -0.00574 0.00734 0.00171 -3.13516 D13 -3.10397 -0.00001 0.00534 0.00731 0.01094 -3.09303 D14 0.03710 -0.00006 -0.00188 0.01469 0.01219 0.04929 D15 -0.29835 -0.00002 -0.07422 -0.03590 -0.11058 -0.40893 D16 1.80000 -0.00003 -0.06988 -0.03420 -0.10453 1.69547 D17 -2.37235 -0.00005 -0.07082 -0.03347 -0.10475 -2.47710 D18 2.80645 -0.00004 -0.07869 -0.04430 -0.12254 2.68391 D19 -1.37838 -0.00005 -0.07435 -0.04260 -0.11649 -1.49487 D20 0.73245 -0.00007 -0.07530 -0.04187 -0.11672 0.61574 D21 -0.00420 0.00001 -0.00167 -0.00125 -0.00151 -0.00572 D22 3.13663 -0.00003 0.00088 -0.00130 0.00014 3.13677 D23 3.13797 0.00007 0.00633 -0.00942 -0.00289 3.13508 D24 -0.00439 0.00002 0.00889 -0.00947 -0.00124 -0.00562 D25 0.00176 0.00000 0.00129 0.00213 0.00207 0.00382 D26 3.07792 -0.00003 -0.01351 -0.01806 -0.03187 3.04605 D27 -3.13914 0.00004 -0.00102 0.00217 0.00057 -3.13857 D28 -0.06298 0.00002 -0.01582 -0.01802 -0.03336 -0.09634 D29 1.21115 0.00014 0.11802 0.05518 0.17983 1.39098 D30 -0.90946 0.00000 0.11698 0.05931 0.18076 -0.72870 D31 -2.93702 -0.00001 0.11670 0.05931 0.18017 -2.75685 D32 -1.85568 0.00017 0.13534 0.07830 0.21892 -1.63676 D33 2.30689 0.00003 0.13429 0.08243 0.21986 2.52675 D34 0.27933 0.00003 0.13401 0.08243 0.21927 0.49860 D35 -3.10977 -0.00008 -0.01922 -0.00124 -0.01820 -3.12796 D36 -1.00990 -0.00011 -0.01776 -0.00638 -0.02459 -1.03449 D37 1.07731 -0.00008 -0.01853 -0.00526 -0.02388 1.05344 D38 1.04746 0.00002 -0.01466 -0.00159 -0.01212 1.03534 D39 -3.13586 -0.00002 -0.01320 -0.00672 -0.01851 3.12882 D40 -1.04864 0.00001 -0.01397 -0.00560 -0.01780 -1.06644 D41 -1.00259 0.00006 -0.01086 -0.00249 -0.00491 -1.00750 D42 1.09727 0.00002 -0.00940 -0.00763 -0.01130 1.08597 D43 -3.09870 0.00005 -0.01017 -0.00650 -0.01058 -3.10928 D44 -3.11207 0.00010 0.01064 0.01217 0.02238 -3.08969 D45 -0.98159 0.00006 0.00768 0.01210 0.01921 -0.96238 D46 1.05676 0.00008 0.00735 0.01228 0.01888 1.07564 D47 -0.99140 0.00004 0.00816 0.01283 0.02206 -0.96934 D48 1.13908 0.00000 0.00520 0.01277 0.01889 1.15797 D49 -3.10575 0.00002 0.00487 0.01294 0.01856 -3.08719 D50 1.06360 0.00000 0.01207 0.01370 0.02640 1.09000 D51 -3.08910 -0.00004 0.00910 0.01364 0.02322 -3.06588 D52 -1.05075 -0.00002 0.00877 0.01381 0.02289 -1.02786 D53 0.23075 -0.00009 -0.13373 -0.04365 -0.16719 0.06356 D54 2.36046 -0.00012 -0.13245 -0.04337 -0.16647 2.19398 D55 -1.84071 -0.00013 -0.13063 -0.04369 -0.16461 -2.00532 D56 -3.10577 -0.00001 0.00292 -0.00907 -0.00516 -3.11094 D57 1.04181 0.00003 0.00623 -0.00651 0.00049 1.04230 D58 -0.99281 0.00002 0.00666 -0.00861 -0.00100 -0.99381 D59 -1.01034 0.00002 0.00023 -0.00914 -0.00931 -1.01965 D60 3.13724 0.00007 0.00354 -0.00659 -0.00366 3.13358 D61 1.10262 0.00006 0.00397 -0.00869 -0.00516 1.09747 D62 1.08166 0.00001 0.00227 -0.00953 -0.00691 1.07476 D63 -1.05394 0.00005 0.00559 -0.00697 -0.00125 -1.05520 D64 -3.08856 0.00004 0.00602 -0.00907 -0.00275 -3.09131 D65 0.34161 0.00007 -0.04947 -0.01332 -0.05731 0.28431 D66 2.46872 0.00009 -0.04976 -0.01396 -0.06131 2.40741 D67 -1.78520 0.00007 -0.05039 -0.01257 -0.05974 -1.84494 D68 1.57038 -0.00017 -0.17138 -0.09787 -0.25669 1.31369 D69 1.66797 0.00000 -0.14923 -0.08574 -0.22892 1.43905 D70 0.06416 -0.00024 0.08636 0.01393 0.11141 0.17556 D71 -2.87365 0.00012 0.13827 0.04258 0.18675 -2.68690 D72 0.04365 -0.00032 0.03116 0.00196 0.04060 0.08425 D73 0.20109 -0.00004 0.07399 0.02659 0.10907 0.31016 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.431187 0.001800 NO RMS Displacement 0.109703 0.001200 NO Predicted change in Energy=-8.536250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867486 0.883906 -0.704440 2 7 0 1.764643 1.685452 -0.076258 3 6 0 1.086263 2.516497 0.824539 4 6 0 -0.250588 2.198105 0.737562 5 7 0 -0.367370 1.182097 -0.221419 6 6 0 -1.737591 -0.872438 0.226098 7 6 0 -1.604716 0.442305 -0.571036 8 6 0 -3.216498 -2.919683 0.669213 9 6 0 -3.021852 -1.636425 -0.166637 10 6 0 3.224773 1.618055 -0.296760 11 53 0 2.361213 -2.151026 -1.415248 12 1 0 1.156172 0.034455 -1.345767 13 1 0 1.592603 3.245177 1.435451 14 1 0 -1.102041 2.598750 1.262097 15 1 0 -1.752869 -0.652697 1.303620 16 1 0 -0.852596 -1.491217 0.030821 17 1 0 -1.575437 0.233466 -1.646094 18 1 0 -2.455430 1.106577 -0.378616 19 1 0 -4.116625 -3.462126 0.353041 20 1 0 -2.358732 -3.592000 0.551850 21 1 0 -3.320253 -2.687578 1.737921 22 1 0 -3.897941 -0.980083 -0.040372 23 1 0 -2.973558 -1.901456 -1.233484 24 1 0 3.466034 0.614630 -0.670364 25 1 0 3.535950 2.376661 -1.021785 26 1 0 3.738962 1.778595 0.655067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357195 0.000000 3 C 2.247441 1.400811 0.000000 4 C 2.248683 2.232996 1.376992 0.000000 5 N 1.359080 2.195431 2.233316 1.401982 0.000000 6 C 3.276747 4.347397 4.451646 3.449783 2.509758 7 C 2.514874 3.625300 3.673045 2.574669 1.483424 8 C 5.747447 6.824571 6.934690 5.915493 5.073003 9 C 4.665646 5.826969 5.925014 4.816752 3.872123 10 C 2.502394 1.478223 2.576380 3.672112 3.619285 11 I 3.456483 4.106987 5.331783 5.510991 4.469910 12 H 1.102818 2.169719 3.297824 3.316717 2.214141 13 H 3.268108 2.178900 1.077298 2.231763 3.292874 14 H 3.269096 3.292899 2.233136 1.077324 2.178868 15 H 3.641389 4.443410 4.281819 3.271749 2.758952 16 H 3.023326 4.117357 4.522270 3.804339 2.728676 17 H 2.697714 3.965953 4.289627 3.361078 2.095000 18 H 3.346269 4.270309 3.997380 2.701595 2.095330 19 H 6.696838 7.827591 7.939539 6.865298 5.996309 20 H 5.658664 6.726680 7.018267 6.164744 5.230244 21 H 6.021445 6.947720 6.879975 5.856063 5.247182 22 H 5.159917 6.258692 6.149507 4.899923 4.144000 23 H 4.774071 6.054390 6.343178 5.301508 4.162306 24 H 2.612684 2.096271 3.393397 4.278191 3.901097 25 H 3.074040 2.123516 3.070738 4.179121 4.159745 26 H 3.300620 2.107473 2.758629 4.012393 4.240990 6 7 8 9 10 6 C 0.000000 7 C 1.543252 0.000000 8 C 2.564124 3.929253 0.000000 9 C 1.545071 2.548123 1.543789 0.000000 10 C 5.576826 4.978109 7.938145 7.044778 0.000000 11 I 4.596629 4.813174 6.003888 5.549885 4.025260 12 H 3.415711 2.896386 5.648658 4.651675 2.808436 13 H 5.432079 4.701588 7.856213 6.905790 2.883065 14 H 3.677820 2.874597 5.939322 4.864531 4.702458 15 H 1.099806 2.176077 2.771987 2.177084 5.700390 16 H 1.097378 2.160191 2.834801 2.183060 5.138075 17 H 2.180463 1.095546 4.242179 2.788799 5.174920 18 H 2.190313 1.096357 4.229414 2.808884 5.703772 19 H 3.518864 4.733729 1.097469 2.191296 8.951347 20 H 2.808549 4.255000 1.096151 2.186372 7.683770 21 H 2.843443 4.250944 1.098533 2.195748 8.094182 22 H 2.179382 2.750214 2.174839 1.101934 7.586113 23 H 2.171837 2.793884 2.171650 1.100335 7.189139 24 H 5.485683 5.074649 7.677374 6.885757 1.097565 25 H 6.318551 5.511021 8.746788 7.735690 1.094521 26 H 6.099559 5.643039 8.393595 7.618803 1.093681 11 12 13 14 15 11 I 0.000000 12 H 2.496653 0.000000 13 H 6.151118 4.270174 0.000000 14 H 6.459308 4.298382 2.776514 0.000000 15 H 5.153921 3.994240 5.138384 3.316204 0.000000 16 H 3.585390 2.873642 5.512297 4.278562 1.770205 17 H 4.608286 2.755266 5.348159 3.778392 3.085057 18 H 5.906490 3.889537 4.924533 2.598111 2.533487 19 H 6.841653 6.550911 8.874391 6.829958 3.792603 20 H 5.312603 5.395060 7.946118 6.356815 3.093821 21 H 6.519925 6.079226 7.708777 5.752577 2.605006 22 H 6.514476 5.317651 7.083570 4.724567 2.552416 23 H 5.343697 4.562350 7.379762 5.475615 3.079996 24 H 3.069907 2.475527 3.855383 5.342138 5.721859 25 H 4.694120 3.354733 3.250989 5.174592 6.523505 26 H 4.650410 3.703533 2.714170 4.947367 6.040862 16 17 18 19 20 16 H 0.000000 17 H 2.511787 0.000000 18 H 3.079814 1.772910 0.000000 19 H 3.826513 4.910355 4.916090 0.000000 20 H 2.636893 4.480926 4.790797 1.773861 0.000000 21 H 3.230295 4.798796 4.429816 1.775394 1.774618 22 H 3.088763 3.073284 2.559179 2.522525 3.089013 23 H 2.503047 2.585127 3.169782 2.501871 2.534436 24 H 4.855596 5.149152 5.949022 8.669718 7.288170 25 H 5.943719 5.577573 6.158199 9.723348 8.535133 26 H 5.671310 5.993796 6.315900 9.448102 8.126242 21 22 23 24 25 21 H 0.000000 22 H 2.532112 0.000000 23 H 3.093127 1.768312 0.000000 24 H 7.922001 7.560961 6.936580 0.000000 25 H 8.959354 8.215451 7.792355 1.798094 0.000000 26 H 8.423289 8.149615 7.884626 1.784957 1.791851 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033564 1.451128 0.507978 2 7 0 -0.532858 2.529483 -0.090598 3 6 0 0.477974 3.384870 -0.547545 4 6 0 1.680084 2.798678 -0.219797 5 7 0 1.382995 1.597459 0.439267 6 6 0 2.543614 -0.540996 -0.176248 7 6 0 2.360278 0.571221 0.877786 8 6 0 3.807062 -2.694801 -0.758961 9 6 0 3.549883 -1.608885 0.307777 10 6 0 -1.990580 2.704719 -0.262298 11 53 0 -1.984117 -1.311175 0.012071 12 1 0 -0.535373 0.557334 0.814001 13 1 0 0.267958 4.312950 -1.052652 14 1 0 2.690965 3.127351 -0.395067 15 1 0 2.896128 -0.101916 -1.120979 16 1 0 1.566955 -1.000872 -0.373447 17 1 0 1.996608 0.145853 1.819608 18 1 0 3.309523 1.080741 1.081062 19 1 0 4.499693 -3.458747 -0.383345 20 1 0 2.871622 -3.194477 -1.036130 21 1 0 4.242621 -2.263192 -1.670430 22 1 0 4.503181 -1.126178 0.576990 23 1 0 3.163191 -2.082497 1.222599 24 1 0 -2.457751 1.711927 -0.234621 25 1 0 -2.395006 3.335540 0.535498 26 1 0 -2.184328 3.164247 -1.235660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540393 0.3978287 0.2413377 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.0344952841 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709638622 A.U. after 16 cycles Convg = 0.6669D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736689 -0.000607298 0.000974521 2 7 0.000336693 0.000758325 0.000310808 3 6 0.000088366 0.000224388 -0.000169634 4 6 0.000629155 -0.000745891 -0.000866738 5 7 0.001089777 0.000293819 -0.000531030 6 6 -0.000622139 0.000444226 -0.000603334 7 6 -0.000470627 -0.000211235 0.000061632 8 6 -0.000108776 0.000552328 -0.000692712 9 6 0.000452196 -0.000501102 0.000427049 10 6 -0.000190447 -0.000422697 0.000389190 11 53 -0.000555077 0.000595813 0.000295974 12 1 -0.002077337 0.001240006 0.000405957 13 1 0.000099690 -0.000127540 0.000067864 14 1 0.000066401 0.000010467 0.000083819 15 1 -0.000016354 0.000544582 0.000058924 16 1 0.000097809 -0.001543544 0.000172862 17 1 -0.000155708 -0.000435243 0.000076965 18 1 0.000021267 0.000247904 -0.000045057 19 1 0.000041134 0.000018165 0.000116069 20 1 0.000531452 -0.000541830 0.000011670 21 1 0.000085655 0.000171834 -0.000110162 22 1 -0.000145523 -0.000057144 -0.000088251 23 1 -0.000078233 -0.000005962 0.000105698 24 1 0.000069670 0.000018857 -0.000234006 25 1 0.000103229 -0.000142523 -0.000054287 26 1 -0.000028960 0.000221297 -0.000163791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077337 RMS 0.000502421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001709169 RMS 0.000345546 Search for a local minimum. Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -1.01D-04 DEPred=-8.54D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 9.15D-01 DXNew= 4.5669D+00 2.7447D+00 Trust test= 1.18D+00 RLast= 9.15D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00022 0.00102 0.00190 0.00324 0.00505 Eigenvalues --- 0.00570 0.00634 0.00721 0.00884 0.01088 Eigenvalues --- 0.01236 0.01854 0.02242 0.02384 0.02854 Eigenvalues --- 0.03497 0.03880 0.04205 0.04552 0.04821 Eigenvalues --- 0.05008 0.05218 0.05487 0.05761 0.06630 Eigenvalues --- 0.07368 0.07508 0.07794 0.08228 0.09252 Eigenvalues --- 0.09402 0.11397 0.11700 0.12386 0.13745 Eigenvalues --- 0.15688 0.15848 0.16015 0.16082 0.16350 Eigenvalues --- 0.16490 0.18145 0.19049 0.19898 0.23111 Eigenvalues --- 0.24819 0.25303 0.27403 0.27777 0.28384 Eigenvalues --- 0.31061 0.33332 0.34321 0.35126 0.36245 Eigenvalues --- 0.36805 0.37010 0.37200 0.37220 0.37223 Eigenvalues --- 0.37225 0.37232 0.37235 0.37242 0.37249 Eigenvalues --- 0.37256 0.37284 0.37333 0.37995 0.40504 Eigenvalues --- 0.44776 0.56228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.36574080D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.53562 1.09167 -0.35919 -1.13787 0.86977 Iteration 1 RMS(Cart)= 0.04197161 RMS(Int)= 0.00310285 Iteration 2 RMS(Cart)= 0.00151631 RMS(Int)= 0.00295877 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00295876 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00295876 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56473 0.00023 -0.00105 0.00064 -0.00157 2.56315 R2 2.56829 -0.00118 -0.00535 0.00230 -0.00847 2.55982 R3 2.08402 -0.00171 -0.00193 -0.00183 -0.01062 2.07341 R4 2.64715 -0.00063 0.00099 -0.00114 0.00083 2.64798 R5 2.79344 -0.00002 0.00121 -0.00107 0.00014 2.79358 R6 2.60214 0.00015 0.00156 -0.00132 0.00204 2.60417 R7 2.03580 0.00000 0.00001 -0.00002 -0.00001 2.03578 R8 2.64936 -0.00038 0.00086 -0.00064 0.00028 2.64964 R9 2.03585 -0.00001 0.00000 -0.00003 -0.00004 2.03581 R10 2.80327 0.00136 0.00378 -0.00086 0.00567 2.80893 R11 2.91632 0.00037 0.00089 0.00041 0.00343 2.91975 R12 2.91976 -0.00017 0.00148 -0.00176 0.00091 2.92067 R13 2.07833 0.00017 -0.00036 0.00051 0.00016 2.07849 R14 2.07374 0.00026 0.00235 -0.00081 0.00510 2.07884 R15 2.07028 0.00001 0.00074 -0.00044 0.00029 2.07058 R16 2.07181 0.00012 -0.00032 0.00041 0.00010 2.07191 R17 2.91734 -0.00044 0.00030 -0.00109 -0.00030 2.91704 R18 2.07392 -0.00007 0.00000 -0.00008 -0.00008 2.07383 R19 2.07143 0.00052 0.00073 0.00027 0.00205 2.07347 R20 2.07593 -0.00008 0.00006 -0.00031 -0.00024 2.07568 R21 2.08235 0.00007 -0.00024 0.00004 -0.00020 2.08215 R22 2.07933 -0.00010 0.00019 -0.00036 -0.00017 2.07916 R23 2.07410 0.00008 -0.00019 0.00017 -0.00002 2.07407 R24 2.06834 -0.00004 -0.00001 -0.00012 -0.00013 2.06821 R25 2.06676 -0.00012 0.00007 -0.00025 -0.00018 2.06658 R26 4.71799 -0.00005 -0.03115 0.01409 -0.02225 4.69574 R27 6.77541 -0.00058 -0.06701 0.00330 -0.06084 6.71457 R28 10.03936 -0.00034 -0.21284 0.04221 -0.17060 9.86876 A1 1.88235 0.00076 0.00315 0.00003 0.00694 1.88929 A2 2.15439 -0.00013 0.00583 0.00075 0.01742 2.17181 A3 2.23131 -0.00056 -0.00570 -0.00174 -0.02186 2.20945 A4 1.90486 -0.00033 -0.00155 -0.00028 -0.00445 1.90042 A5 2.16154 -0.00019 0.00134 0.00008 0.00285 2.16439 A6 2.21595 0.00052 0.00044 -0.00002 0.00173 2.21768 A7 1.86750 -0.00037 -0.00076 0.00049 -0.00020 1.86729 A8 2.13925 0.00009 0.00032 -0.00064 -0.00037 2.13888 A9 2.27644 0.00028 0.00044 0.00016 0.00055 2.27700 A10 1.86674 0.00057 -0.00024 0.00119 0.00018 1.86692 A11 2.27912 -0.00037 0.00017 -0.00021 0.00033 2.27945 A12 2.13733 -0.00020 0.00008 -0.00097 -0.00052 2.13681 A13 1.90331 -0.00063 -0.00060 -0.00143 -0.00248 1.90083 A14 2.17086 0.00015 -0.00213 0.00243 -0.00477 2.16609 A15 2.20446 0.00049 0.00441 -0.00244 0.00818 2.21264 A16 1.94070 0.00053 0.00132 0.00131 0.00459 1.94529 A17 1.91457 -0.00047 -0.00180 -0.00058 -0.00422 1.91035 A18 1.89550 0.00025 0.00447 -0.00144 0.00414 1.89964 A19 1.91376 0.00016 0.00019 0.00125 0.00146 1.91523 A20 1.92440 -0.00053 -0.00298 -0.00311 -0.00834 1.91606 A21 1.87361 0.00004 -0.00128 0.00258 0.00228 1.87589 A22 1.95513 0.00050 0.00196 -0.00050 0.00158 1.95671 A23 1.87974 -0.00005 0.00342 -0.00173 0.00344 1.88318 A24 1.87937 -0.00014 -0.00394 0.00248 -0.00330 1.87608 A25 1.92492 -0.00031 -0.00176 -0.00216 -0.00639 1.91854 A26 1.93768 -0.00012 0.00003 0.00188 0.00431 1.94200 A27 1.88437 0.00011 0.00031 0.00005 0.00039 1.88476 A28 1.93723 0.00006 0.00185 -0.00072 0.00206 1.93928 A29 1.93179 0.00014 -0.00012 0.00075 0.00291 1.93470 A30 1.94229 -0.00023 -0.00144 -0.00083 -0.00425 1.93804 A31 1.88369 -0.00016 -0.00061 0.00098 -0.00132 1.88237 A32 1.88308 0.00005 -0.00005 0.00014 0.00031 1.88340 A33 1.88353 0.00013 0.00035 -0.00026 0.00025 1.88378 A34 1.95864 -0.00007 -0.00238 -0.00022 -0.00277 1.95587 A35 1.91473 0.00000 0.00082 -0.00022 -0.00022 1.91451 A36 1.90611 0.00017 0.00091 0.00037 0.00221 1.90832 A37 1.91010 0.00011 0.00116 0.00048 0.00194 1.91203 A38 1.90738 -0.00016 -0.00039 -0.00059 -0.00119 1.90619 A39 1.86446 -0.00005 0.00000 0.00021 0.00018 1.86464 A40 1.88555 0.00011 0.00152 0.00012 0.00165 1.88720 A41 1.92627 0.00011 -0.00174 0.00128 -0.00046 1.92581 A42 1.90485 0.00003 0.00068 -0.00036 0.00033 1.90518 A43 1.92375 -0.00023 -0.00266 -0.00086 -0.00352 1.92023 A44 1.90403 0.00011 0.00207 0.00066 0.00275 1.90677 A45 1.91888 -0.00013 0.00019 -0.00083 -0.00064 1.91824 A46 0.92109 0.00061 -0.03959 0.02553 -0.02651 0.89458 A47 1.36771 0.00038 -0.02010 0.01867 -0.01346 1.35425 A48 0.46059 -0.00025 0.01678 -0.00470 0.01279 0.47338 A49 2.52661 -0.00036 0.06873 -0.04466 0.02520 2.55182 A50 2.68696 -0.00120 0.03584 -0.02088 0.01765 2.70461 A51 2.17549 -0.00047 0.03134 -0.01513 0.01898 2.19447 D1 -0.00334 -0.00004 -0.00081 0.00108 -0.00011 -0.00345 D2 3.09702 -0.00003 0.00868 -0.00447 0.00343 3.10045 D3 -2.97178 -0.00038 -0.02319 0.00669 -0.01254 -2.98432 D4 0.12858 -0.00037 -0.01370 0.00113 -0.00900 0.11958 D5 -0.00029 0.00006 0.00191 -0.00211 -0.00047 -0.00076 D6 -3.04486 -0.00003 -0.02455 0.01334 -0.01135 -3.05622 D7 2.95822 0.00049 0.02669 -0.00770 0.01748 2.97570 D8 -0.08635 0.00040 0.00023 0.00774 0.00659 -0.07976 D9 1.05069 0.00004 -0.12554 0.04148 -0.08377 0.96692 D10 -1.88171 -0.00051 -0.15350 0.04800 -0.10252 -1.98423 D11 0.00571 -0.00001 -0.00061 0.00037 0.00064 0.00635 D12 -3.13516 -0.00006 -0.00059 -0.00555 -0.00616 -3.14132 D13 -3.09303 0.00001 -0.01052 0.00614 -0.00306 -3.09609 D14 0.04929 -0.00005 -0.01049 0.00022 -0.00986 0.03942 D15 -0.40893 0.00008 0.04507 -0.04219 0.00317 -0.40576 D16 1.69547 -0.00006 0.04173 -0.04241 -0.00039 1.69509 D17 -2.47710 -0.00014 0.04131 -0.04286 -0.00125 -2.47836 D18 2.68391 0.00006 0.05629 -0.04877 0.00723 2.69114 D19 -1.49487 -0.00008 0.05294 -0.04898 0.00367 -1.49120 D20 0.61574 -0.00015 0.05252 -0.04943 0.00281 0.61854 D21 -0.00572 0.00004 0.00173 -0.00163 -0.00092 -0.00664 D22 3.13677 -0.00004 0.00219 -0.00414 -0.00259 3.13418 D23 3.13508 0.00010 0.00171 0.00493 0.00661 -3.14149 D24 -0.00562 0.00002 0.00217 0.00241 0.00494 -0.00068 D25 0.00382 -0.00007 -0.00228 0.00233 0.00088 0.00470 D26 3.04605 0.00000 0.02480 -0.01315 0.01120 3.05725 D27 -3.13857 0.00001 -0.00271 0.00460 0.00238 -3.13620 D28 -0.09634 0.00007 0.02438 -0.01088 0.01270 -0.08365 D29 1.39098 0.00025 -0.09734 0.04627 -0.05529 1.33568 D30 -0.72870 0.00036 -0.09868 0.05044 -0.05063 -0.77933 D31 -2.75685 0.00032 -0.09875 0.04999 -0.05115 -2.80800 D32 -1.63676 0.00021 -0.12834 0.06427 -0.06738 -1.70413 D33 2.52675 0.00032 -0.12968 0.06844 -0.06271 2.46404 D34 0.49860 0.00028 -0.12975 0.06799 -0.06323 0.43537 D35 -3.12796 0.00030 0.00563 0.00082 0.00499 -3.12297 D36 -1.03449 0.00037 0.01005 -0.00318 0.00604 -1.02845 D37 1.05344 0.00022 0.00930 -0.00332 0.00512 1.05856 D38 1.03534 0.00007 0.00573 -0.00123 0.00299 1.03834 D39 3.12882 0.00013 0.01015 -0.00522 0.00404 3.13286 D40 -1.06644 -0.00001 0.00941 -0.00536 0.00312 -1.06332 D41 -1.00750 0.00015 0.00574 -0.00318 0.00025 -1.00725 D42 1.08597 0.00021 0.01016 -0.00717 0.00130 1.08727 D43 -3.10928 0.00006 0.00942 -0.00731 0.00038 -3.10890 D44 -3.08969 -0.00004 -0.02542 0.00090 -0.02378 -3.11347 D45 -0.96238 0.00006 -0.02499 0.00120 -0.02335 -0.98573 D46 1.07564 0.00010 -0.02399 0.00154 -0.02198 1.05366 D47 -0.96934 -0.00017 -0.02669 0.00188 -0.02509 -0.99443 D48 1.15797 -0.00007 -0.02626 0.00218 -0.02465 1.13332 D49 -3.08719 -0.00004 -0.02526 0.00252 -0.02328 -3.11047 D50 1.09000 -0.00034 -0.02990 0.00393 -0.02641 1.06358 D51 -3.06588 -0.00024 -0.02947 0.00423 -0.02597 -3.09186 D52 -1.02786 -0.00021 -0.02847 0.00457 -0.02461 -1.05246 D53 0.06356 -0.00014 0.07669 -0.02814 0.04371 0.10727 D54 2.19398 0.00034 0.07936 -0.02941 0.04680 2.24078 D55 -2.00532 0.00026 0.07716 -0.02811 0.04521 -1.96011 D56 -3.11094 -0.00010 -0.00448 -0.00906 -0.01498 -3.12592 D57 1.04230 -0.00013 -0.00472 -0.00897 -0.01420 1.02810 D58 -0.99381 -0.00004 -0.00515 -0.00915 -0.01484 -1.00865 D59 -1.01965 -0.00016 -0.00411 -0.00782 -0.01337 -1.03302 D60 3.13358 -0.00020 -0.00436 -0.00772 -0.01258 3.12100 D61 1.09747 -0.00010 -0.00478 -0.00791 -0.01322 1.08425 D62 1.07476 -0.00005 -0.00470 -0.00820 -0.01392 1.06084 D63 -1.05520 -0.00008 -0.00494 -0.00810 -0.01313 -1.06833 D64 -3.09131 0.00001 -0.00537 -0.00829 -0.01377 -3.10508 D65 0.28431 -0.00002 0.05823 -0.00843 0.04643 0.33074 D66 2.40741 0.00004 0.06003 -0.00823 0.04990 2.45731 D67 -1.84494 0.00009 0.05984 -0.00769 0.04971 -1.79522 D68 1.31369 0.00064 0.18844 -0.06449 0.11429 1.42798 D69 1.43905 0.00048 0.17744 -0.05698 0.11626 1.55530 D70 0.17556 0.00010 -0.04030 0.01481 -0.03465 0.14091 D71 -2.68690 -0.00011 -0.07249 0.03570 -0.03829 -2.72519 D72 0.08425 0.00042 -0.04784 0.00271 -0.04928 0.03497 D73 0.31016 0.00034 -0.07802 0.02303 -0.05620 0.25396 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.162359 0.001800 NO RMS Displacement 0.042762 0.001200 NO Predicted change in Energy=-5.485583D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855439 0.868681 -0.665981 2 7 0 1.763842 1.680213 -0.069377 3 6 0 1.091723 2.556758 0.792848 4 6 0 -0.249710 2.251752 0.711592 5 7 0 -0.375129 1.199176 -0.206191 6 6 0 -1.741076 -0.867796 0.226731 7 6 0 -1.619197 0.462075 -0.550328 8 6 0 -3.181968 -2.946375 0.635620 9 6 0 -3.025857 -1.633976 -0.161898 10 6 0 3.223512 1.585587 -0.283320 11 53 0 2.336263 -2.163190 -1.390557 12 1 0 1.111704 -0.003833 -1.279897 13 1 0 1.605481 3.299390 1.380305 14 1 0 -1.098547 2.682882 1.215761 15 1 0 -1.743944 -0.661843 1.307162 16 1 0 -0.858252 -1.487614 0.010828 17 1 0 -1.606628 0.264984 -1.628085 18 1 0 -2.465267 1.126100 -0.337383 19 1 0 -4.090013 -3.485138 0.336399 20 1 0 -2.325365 -3.610724 0.465933 21 1 0 -3.247159 -2.747261 1.713858 22 1 0 -3.905925 -0.992919 0.007066 23 1 0 -3.001327 -1.864533 -1.237435 24 1 0 3.453953 0.566733 -0.620151 25 1 0 3.545394 2.311142 -1.036833 26 1 0 3.738054 1.777729 0.662334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356361 0.000000 3 C 2.243572 1.401252 0.000000 4 C 2.243200 2.234046 1.378069 0.000000 5 N 1.354596 2.196659 2.234448 1.402131 0.000000 6 C 3.248719 4.343325 4.480268 3.491538 2.515076 7 C 2.510484 3.627690 3.679798 2.582805 1.486424 8 C 5.705215 6.809065 6.969478 5.968620 5.076671 9 C 4.645627 5.825257 5.952164 4.854776 3.880087 10 C 2.503627 1.478296 2.577951 3.673812 3.620148 11 I 3.451100 4.104257 5.347340 5.531546 4.478825 12 H 1.097199 2.174087 3.294434 3.302596 2.193342 13 H 3.264689 2.179080 1.077291 2.233038 3.294037 14 H 3.263486 3.293964 2.234289 1.077304 2.178684 15 H 3.604523 4.436738 4.320292 3.328134 2.761754 16 H 2.991143 4.113021 4.557511 3.852824 2.738494 17 H 2.711433 3.973980 4.288851 3.355974 2.100260 18 H 3.346838 4.273667 3.997046 2.697431 2.095526 19 H 6.664683 7.817488 7.972656 6.913798 6.003130 20 H 5.609261 6.708366 7.058413 6.223931 5.233575 21 H 5.964058 6.920447 6.914245 5.914336 5.244952 22 H 5.156465 6.268791 6.180141 4.938841 4.161404 23 H 4.761478 6.052803 6.357903 5.321081 4.164937 24 H 2.616400 2.097538 3.396601 4.281349 3.902975 25 H 3.074749 2.123198 3.070595 4.178915 4.158958 26 H 3.301553 2.107705 2.761700 4.016140 4.243504 6 7 8 9 10 6 C 0.000000 7 C 1.545067 0.000000 8 C 2.562002 3.932716 0.000000 9 C 1.545551 2.554016 1.543631 0.000000 10 C 5.561148 4.978494 7.900209 7.030998 0.000000 11 I 4.573659 4.821168 5.930400 5.526482 4.008306 12 H 3.339866 2.864815 5.546474 4.585487 2.824740 13 H 5.467688 4.709167 7.904670 6.940157 2.884925 14 H 3.741435 2.884811 6.030402 4.924198 4.704412 15 H 1.099889 2.174632 2.781720 2.178642 5.679453 16 H 1.100076 2.166846 2.813895 2.179396 5.117801 17 H 2.177524 1.095702 4.233070 2.787465 5.184847 18 H 2.195062 1.096407 4.247994 2.821892 5.707561 19 H 3.518524 4.740433 1.097426 2.192608 8.920983 20 H 2.814652 4.256659 1.097234 2.189154 7.638917 21 H 2.830588 4.251663 1.098405 2.192451 8.039395 22 H 2.179560 2.767096 2.176048 1.101827 7.586955 23 H 2.173822 2.792043 2.170564 1.100244 7.180688 24 H 5.455585 5.074710 7.612774 6.858648 1.097553 25 H 6.296745 5.507153 8.700343 7.714324 1.094449 26 H 6.099952 5.648153 8.378817 7.620340 1.093587 11 12 13 14 15 11 I 0.000000 12 H 2.484876 0.000000 13 H 6.168590 4.269868 0.000000 14 H 6.486542 4.281583 2.778295 0.000000 15 H 5.116621 3.909037 5.188002 3.407650 0.000000 16 H 3.553197 2.783577 5.555255 4.347717 1.773930 17 H 4.636683 2.753693 5.345623 3.767206 3.081159 18 H 5.914667 3.867790 4.923884 2.589160 2.534083 19 H 6.784316 6.464499 8.919541 6.911340 3.797027 20 H 5.222326 5.279301 8.002331 6.455757 3.121156 21 H 6.415071 5.957235 7.760243 5.860981 2.602696 22 H 6.502907 5.273629 7.119361 4.780568 2.544411 23 H 5.348131 4.514536 7.398740 5.506154 3.082604 24 H 3.048809 2.499388 3.858250 5.345458 5.678210 25 H 4.648308 3.367646 3.253068 5.174800 6.504617 26 H 4.659423 3.720744 2.716395 4.951595 6.034866 16 17 18 19 20 16 H 0.000000 17 H 2.513504 0.000000 18 H 3.087920 1.773328 0.000000 19 H 3.813184 4.908137 4.935311 0.000000 20 H 2.620522 4.463475 4.806495 1.773847 0.000000 21 H 3.192789 4.788899 4.452177 1.775459 1.775553 22 H 3.087564 3.089143 2.585417 2.520616 3.092189 23 H 2.508585 2.575391 3.168808 2.507698 2.531318 24 H 4.818048 5.168797 5.952311 8.616500 7.213268 25 H 5.909335 5.574914 6.166165 9.684114 8.473052 26 H 5.675646 6.008331 6.317059 9.438359 8.114126 21 22 23 24 25 21 H 0.000000 22 H 2.534725 0.000000 23 H 3.090270 1.768274 0.000000 24 H 7.831670 7.549419 6.925513 0.000000 25 H 8.904635 8.217584 7.767629 1.795814 0.000000 26 H 8.388948 8.156977 7.892683 1.786615 1.791316 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061958 1.446128 0.472267 2 7 0 -0.514237 2.533740 -0.097658 3 6 0 0.492922 3.412063 -0.519188 4 6 0 1.698287 2.826331 -0.198117 5 7 0 1.406479 1.603336 0.422447 6 6 0 2.527774 -0.565209 -0.182300 7 6 0 2.383120 0.569976 0.855804 8 6 0 3.711676 -2.765333 -0.749470 9 6 0 3.526261 -1.644029 0.295086 10 6 0 -1.972607 2.700481 -0.272912 11 53 0 -1.982430 -1.297138 0.019428 12 1 0 -0.479987 0.537314 0.762437 13 1 0 0.278506 4.350340 -1.003150 14 1 0 2.707798 3.167870 -0.355669 15 1 0 2.865787 -0.144373 -1.140633 16 1 0 1.540532 -1.020222 -0.351066 17 1 0 2.037934 0.160174 1.811562 18 1 0 3.341012 1.074237 1.029788 19 1 0 4.410824 -3.530283 -0.388378 20 1 0 2.755988 -3.258737 -0.966577 21 1 0 4.107190 -2.364372 -1.692493 22 1 0 4.500655 -1.177894 0.512566 23 1 0 3.165560 -2.082895 1.237332 24 1 0 -2.432652 1.703996 -0.273369 25 1 0 -2.386980 3.304115 0.540562 26 1 0 -2.165391 3.187038 -1.233136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513590 0.4021138 0.2419097 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.0290887181 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15638. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709675016 A.U. after 12 cycles Convg = 0.9957D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15638. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000676242 -0.000779182 -0.000145827 2 7 -0.000540100 0.000418620 0.000279796 3 6 -0.000588852 -0.000301671 0.000104324 4 6 0.000302165 -0.000202544 -0.000311008 5 7 -0.001413215 0.001391605 0.000964288 6 6 0.000612426 0.000248409 -0.000728058 7 6 -0.000119213 -0.000731037 0.000475600 8 6 0.000160820 0.000317247 -0.000282011 9 6 0.000437941 -0.000034632 0.000280704 10 6 0.000029479 -0.000204686 0.000228010 11 53 -0.000316819 -0.000256745 0.000278602 12 1 0.001379566 -0.000435661 -0.001593649 13 1 -0.000011132 0.000032030 -0.000044040 14 1 0.000151765 0.000187826 0.000151519 15 1 0.000051384 -0.000023066 0.000040234 16 1 -0.000727738 0.000107067 0.000562889 17 1 0.000208445 0.000248627 -0.000065571 18 1 -0.000040715 -0.000140369 0.000147326 19 1 -0.000040377 0.000173189 0.000013050 20 1 0.000130553 0.000184333 0.000033991 21 1 0.000031785 -0.000163256 0.000070708 22 1 -0.000257923 -0.000182469 -0.000078574 23 1 0.000077378 0.000111973 -0.000051164 24 1 -0.000177801 -0.000115103 -0.000223091 25 1 0.000046362 -0.000016742 -0.000059746 26 1 -0.000062425 0.000166237 -0.000048301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593649 RMS 0.000450655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001475923 RMS 0.000261655 Search for a local minimum. Step number 27 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -3.64D-05 DEPred=-5.49D-05 R= 6.63D-01 SS= 1.41D+00 RLast= 3.63D-01 DXNew= 4.6161D+00 1.0900D+00 Trust test= 6.63D-01 RLast= 3.63D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00025 0.00110 0.00181 0.00356 0.00497 Eigenvalues --- 0.00550 0.00622 0.00707 0.00857 0.01093 Eigenvalues --- 0.01237 0.01829 0.02143 0.02373 0.02803 Eigenvalues --- 0.03508 0.03833 0.04175 0.04565 0.04807 Eigenvalues --- 0.04954 0.05230 0.05499 0.05765 0.06597 Eigenvalues --- 0.07375 0.07509 0.07709 0.08197 0.09188 Eigenvalues --- 0.09416 0.11410 0.11721 0.12379 0.13683 Eigenvalues --- 0.15679 0.15897 0.15986 0.16093 0.16378 Eigenvalues --- 0.16574 0.18106 0.19271 0.19820 0.22978 Eigenvalues --- 0.24883 0.25365 0.27412 0.27755 0.28444 Eigenvalues --- 0.31639 0.33326 0.33958 0.34860 0.36245 Eigenvalues --- 0.36840 0.37150 0.37210 0.37220 0.37223 Eigenvalues --- 0.37226 0.37232 0.37236 0.37238 0.37243 Eigenvalues --- 0.37272 0.37332 0.37817 0.37898 0.41061 Eigenvalues --- 0.45172 0.56198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.39192818D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.47438 0.39117 0.82046 -0.42423 -0.26178 Iteration 1 RMS(Cart)= 0.05043805 RMS(Int)= 0.00273963 Iteration 2 RMS(Cart)= 0.00254504 RMS(Int)= 0.00134767 Iteration 3 RMS(Cart)= 0.00003478 RMS(Int)= 0.00134758 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00134758 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56315 -0.00028 0.00056 0.00045 0.00154 2.56469 R2 2.55982 0.00148 0.00159 0.00120 0.00516 2.56498 R3 2.07341 0.00116 0.00242 -0.00373 0.00176 2.07516 R4 2.64798 0.00004 0.00017 -0.00077 -0.00106 2.64692 R5 2.79358 -0.00014 0.00015 -0.00098 -0.00083 2.79274 R6 2.60417 -0.00057 -0.00031 -0.00127 -0.00241 2.60177 R7 2.03578 -0.00001 0.00004 -0.00002 0.00002 2.03581 R8 2.64964 -0.00028 0.00057 -0.00031 0.00024 2.64988 R9 2.03581 0.00003 0.00002 -0.00002 0.00000 2.03581 R10 2.80893 -0.00033 -0.00200 -0.00029 -0.00359 2.80535 R11 2.91975 -0.00064 -0.00078 0.00058 -0.00109 2.91867 R12 2.92067 -0.00029 0.00059 -0.00121 -0.00107 2.91960 R13 2.07849 0.00003 -0.00015 0.00044 0.00030 2.07879 R14 2.07884 -0.00034 -0.00150 -0.00065 -0.00381 2.07503 R15 2.07058 0.00002 -0.00003 -0.00021 -0.00024 2.07033 R16 2.07191 -0.00002 -0.00004 0.00038 0.00034 2.07225 R17 2.91704 -0.00035 0.00071 -0.00109 -0.00063 2.91641 R18 2.07383 -0.00005 0.00015 -0.00002 0.00013 2.07396 R19 2.07347 -0.00024 -0.00068 0.00071 -0.00030 2.07317 R20 2.07568 0.00003 0.00025 -0.00016 0.00009 2.07578 R21 2.08215 0.00009 0.00013 0.00008 0.00020 2.08236 R22 2.07916 0.00003 0.00016 -0.00031 -0.00015 2.07901 R23 2.07407 0.00014 0.00005 0.00046 0.00050 2.07458 R24 2.06821 0.00004 0.00013 -0.00005 0.00008 2.06829 R25 2.06658 -0.00004 0.00020 -0.00031 -0.00011 2.06647 R26 4.69574 -0.00019 0.01306 0.01594 0.03125 4.72698 R27 6.71457 0.00047 0.03080 -0.01936 0.01005 6.72462 R28 9.86876 -0.00041 0.09307 0.00323 0.09637 9.96514 A1 1.88929 -0.00077 -0.00206 0.00064 -0.00313 1.88616 A2 2.17181 0.00029 -0.00594 0.00321 -0.00776 2.16405 A3 2.20945 0.00046 0.00673 -0.00472 0.00874 2.21819 A4 1.90042 0.00039 0.00146 -0.00060 0.00205 1.90247 A5 2.16439 -0.00062 -0.00044 0.00038 -0.00071 2.16368 A6 2.21768 0.00023 -0.00109 -0.00003 -0.00170 2.21598 A7 1.86729 0.00022 -0.00016 0.00032 0.00011 1.86741 A8 2.13888 -0.00011 0.00033 -0.00078 -0.00042 2.13846 A9 2.27700 -0.00012 -0.00016 0.00043 0.00030 2.27730 A10 1.86692 -0.00004 -0.00034 0.00121 0.00122 1.86814 A11 2.27945 -0.00027 0.00045 -0.00015 0.00013 2.27958 A12 2.13681 0.00031 -0.00011 -0.00106 -0.00134 2.13547 A13 1.90083 0.00020 0.00110 -0.00159 -0.00026 1.90057 A14 2.16609 -0.00060 0.00251 0.00288 0.00784 2.17393 A15 2.21264 0.00039 -0.00385 -0.00257 -0.00923 2.20341 A16 1.94529 -0.00027 -0.00154 0.00185 -0.00077 1.94452 A17 1.91035 -0.00007 0.00176 -0.00098 0.00186 1.91222 A18 1.89964 0.00042 -0.00288 -0.00017 -0.00377 1.89587 A19 1.91523 0.00011 -0.00086 0.00134 0.00025 1.91547 A20 1.91606 -0.00007 0.00433 -0.00483 0.00107 1.91713 A21 1.87589 -0.00011 -0.00079 0.00282 0.00141 1.87730 A22 1.95671 -0.00006 -0.00052 0.00016 -0.00038 1.95633 A23 1.88318 -0.00018 -0.00073 -0.00111 -0.00254 1.88063 A24 1.87608 0.00010 0.00059 0.00149 0.00279 1.87886 A25 1.91854 0.00022 0.00240 -0.00249 0.00085 1.91939 A26 1.94200 -0.00011 -0.00152 0.00172 -0.00074 1.94126 A27 1.88476 0.00003 -0.00022 0.00024 0.00000 1.88476 A28 1.93928 -0.00011 -0.00049 -0.00064 -0.00134 1.93794 A29 1.93470 0.00016 -0.00104 0.00270 0.00074 1.93543 A30 1.93804 0.00006 0.00161 -0.00152 0.00073 1.93877 A31 1.88237 0.00001 0.00007 0.00039 0.00080 1.88317 A32 1.88340 -0.00001 -0.00010 -0.00034 -0.00052 1.88288 A33 1.88378 -0.00012 -0.00007 -0.00062 -0.00041 1.88337 A34 1.95587 0.00006 0.00143 -0.00086 0.00056 1.95644 A35 1.91451 0.00018 -0.00007 0.00105 0.00099 1.91550 A36 1.90832 -0.00011 -0.00113 0.00022 -0.00092 1.90740 A37 1.91203 -0.00025 -0.00105 0.00000 -0.00098 1.91106 A38 1.90619 0.00015 0.00071 -0.00045 0.00019 1.90638 A39 1.86464 -0.00003 0.00005 0.00008 0.00013 1.86477 A40 1.88720 -0.00027 -0.00059 0.00065 0.00006 1.88726 A41 1.92581 0.00007 0.00010 0.00146 0.00156 1.92737 A42 1.90518 -0.00002 -0.00038 -0.00081 -0.00118 1.90400 A43 1.92023 -0.00001 0.00273 -0.00141 0.00131 1.92154 A44 1.90677 0.00025 -0.00244 0.00127 -0.00117 1.90561 A45 1.91824 -0.00003 0.00052 -0.00113 -0.00061 1.91763 A46 0.89458 -0.00010 0.01273 0.03056 0.04862 0.94320 A47 1.35425 -0.00011 0.00553 0.02506 0.03566 1.38991 A48 0.47338 0.00005 -0.00696 -0.00241 -0.00953 0.46385 A49 2.55182 -0.00057 -0.01858 -0.05355 -0.07152 2.48029 A50 2.70461 0.00015 -0.00845 -0.01988 -0.02979 2.67482 A51 2.19447 -0.00003 -0.00993 -0.01299 -0.02332 2.17115 D1 -0.00345 -0.00002 -0.00029 0.00081 0.00071 -0.00274 D2 3.10045 -0.00004 -0.00255 -0.00573 -0.00796 3.09248 D3 -2.98432 0.00009 0.00734 0.00682 0.01264 -2.97168 D4 0.11958 0.00006 0.00508 0.00028 0.00397 0.12355 D5 -0.00076 0.00002 0.00066 -0.00174 -0.00102 -0.00177 D6 -3.05622 0.00011 0.00370 0.01359 0.01733 -3.03889 D7 2.97570 -0.00011 -0.00911 -0.00697 -0.01542 2.96028 D8 -0.07976 -0.00002 -0.00608 0.00836 0.00293 -0.07683 D9 0.96692 0.00015 0.04689 0.06027 0.10697 1.07389 D10 -1.98423 0.00039 0.05739 0.06670 0.12275 -1.86149 D11 0.00635 0.00001 -0.00019 0.00044 -0.00012 0.00623 D12 -3.14132 0.00000 0.00507 -0.00553 -0.00046 3.14141 D13 -3.09609 0.00006 0.00216 0.00723 0.00885 -3.08723 D14 0.03942 0.00005 0.00742 0.00125 0.00852 0.04794 D15 -0.40576 0.00010 -0.00022 -0.05359 -0.05392 -0.45968 D16 1.69509 -0.00003 0.00279 -0.05404 -0.05135 1.64373 D17 -2.47836 -0.00003 0.00326 -0.05504 -0.05189 -2.53024 D18 2.69114 0.00007 -0.00284 -0.06136 -0.06410 2.62704 D19 -1.49120 -0.00007 0.00017 -0.06181 -0.06153 -1.55273 D20 0.61854 -0.00007 0.00063 -0.06281 -0.06207 0.55647 D21 -0.00664 0.00001 0.00058 -0.00147 -0.00049 -0.00713 D22 3.13418 -0.00005 0.00291 -0.00326 -0.00004 3.13414 D23 -3.14149 0.00001 -0.00524 0.00515 -0.00011 3.14158 D24 -0.00068 -0.00004 -0.00291 0.00336 0.00033 -0.00034 D25 0.00470 -0.00002 -0.00077 0.00200 0.00094 0.00563 D26 3.05725 -0.00017 -0.00353 -0.01350 -0.01672 3.04053 D27 -3.13620 0.00003 -0.00288 0.00361 0.00053 -3.13566 D28 -0.08365 -0.00012 -0.00564 -0.01189 -0.01712 -0.10077 D29 1.33568 -0.00009 0.03235 0.04886 0.08286 1.41854 D30 -0.77933 -0.00021 0.03018 0.05262 0.08374 -0.69559 D31 -2.80800 -0.00020 0.03052 0.05214 0.08360 -2.72440 D32 -1.70413 0.00003 0.03562 0.06685 0.10374 -1.60040 D33 2.46404 -0.00008 0.03345 0.07061 0.10461 2.56866 D34 0.43537 -0.00008 0.03378 0.07013 0.10448 0.53985 D35 -3.12297 -0.00004 -0.00237 -0.00082 -0.00285 -3.12583 D36 -1.02845 -0.00015 -0.00202 -0.00381 -0.00573 -1.03419 D37 1.05856 -0.00004 -0.00171 -0.00404 -0.00565 1.05291 D38 1.03834 0.00005 -0.00147 -0.00306 -0.00392 1.03441 D39 3.13286 -0.00007 -0.00111 -0.00605 -0.00680 3.12605 D40 -1.06332 0.00004 -0.00080 -0.00628 -0.00671 -1.07003 D41 -1.00725 -0.00002 0.00015 -0.00579 -0.00451 -1.01176 D42 1.08727 -0.00014 0.00051 -0.00878 -0.00739 1.07988 D43 -3.10890 -0.00003 0.00082 -0.00902 -0.00730 -3.11620 D44 -3.11347 0.00030 0.01252 -0.00690 0.00515 -3.10832 D45 -0.98573 0.00015 0.01209 -0.00674 0.00498 -0.98075 D46 1.05366 0.00015 0.01146 -0.00592 0.00518 1.05884 D47 -0.99443 0.00011 0.01313 -0.00600 0.00716 -0.98727 D48 1.13332 -0.00004 0.01271 -0.00585 0.00699 1.14031 D49 -3.11047 -0.00004 0.01208 -0.00502 0.00718 -3.10329 D50 1.06358 0.00000 0.01425 -0.00464 0.00967 1.07325 D51 -3.09186 -0.00015 0.01383 -0.00449 0.00950 -3.08236 D52 -1.05246 -0.00015 0.01320 -0.00367 0.00969 -1.04277 D53 0.10727 -0.00005 -0.02454 -0.01635 -0.03845 0.06882 D54 2.24078 -0.00017 -0.02555 -0.01722 -0.04114 2.19965 D55 -1.96011 -0.00013 -0.02461 -0.01667 -0.03940 -1.99951 D56 -3.12592 -0.00006 0.00916 -0.01133 -0.00194 -3.12786 D57 1.02810 -0.00016 0.00903 -0.01208 -0.00289 1.02521 D58 -1.00865 -0.00006 0.00916 -0.01192 -0.00260 -1.01125 D59 -1.03302 -0.00001 0.00825 -0.00947 -0.00133 -1.03435 D60 3.12100 -0.00011 0.00811 -0.01022 -0.00228 3.11872 D61 1.08425 -0.00001 0.00825 -0.01006 -0.00199 1.08226 D62 1.06084 -0.00002 0.00854 -0.00946 -0.00087 1.05996 D63 -1.06833 -0.00011 0.00840 -0.01021 -0.00183 -1.07015 D64 -3.10508 -0.00002 0.00853 -0.01005 -0.00154 -3.10661 D65 0.33074 -0.00015 -0.02627 0.00197 -0.02330 0.30744 D66 2.45731 -0.00018 -0.02746 0.00309 -0.02398 2.43333 D67 -1.79522 -0.00025 -0.02757 0.00258 -0.02439 -1.81961 D68 1.42798 -0.00056 -0.06419 -0.08167 -0.14077 1.28721 D69 1.55530 -0.00025 -0.06292 -0.06969 -0.13041 1.42489 D70 0.14091 -0.00051 0.01342 -0.00341 0.01460 0.15550 D71 -2.72519 0.00013 0.01933 0.02593 0.04565 -2.67954 D72 0.03497 -0.00038 0.02381 -0.01757 0.00845 0.04343 D73 0.25396 0.00011 0.02997 0.00976 0.04041 0.29437 Item Value Threshold Converged? Maximum Force 0.001476 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.220233 0.001800 NO RMS Displacement 0.051377 0.001200 NO Predicted change in Energy=-7.783806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869889 0.896999 -0.718773 2 7 0 1.768869 1.688683 -0.080806 3 6 0 1.090732 2.501329 0.836618 4 6 0 -0.245088 2.179826 0.748385 5 7 0 -0.363679 1.181513 -0.229178 6 6 0 -1.746490 -0.865881 0.228784 7 6 0 -1.600972 0.440798 -0.581688 8 6 0 -3.212584 -2.920256 0.667683 9 6 0 -3.026921 -1.634960 -0.166173 10 6 0 3.228627 1.625330 -0.302511 11 53 0 2.334068 -2.140050 -1.375349 12 1 0 1.145254 0.060810 -1.375163 13 1 0 1.598135 3.216172 1.462815 14 1 0 -1.096223 2.566340 1.283889 15 1 0 -1.769919 -0.632069 1.303440 16 1 0 -0.863706 -1.492567 0.045231 17 1 0 -1.560984 0.214284 -1.652843 18 1 0 -2.450871 1.111865 -0.408942 19 1 0 -4.118792 -3.459591 0.363710 20 1 0 -2.358536 -3.596759 0.539172 21 1 0 -3.301359 -2.687785 1.737579 22 1 0 -3.906656 -0.983714 -0.038862 23 1 0 -2.977600 -1.899174 -1.233002 24 1 0 3.479127 0.611415 -0.640794 25 1 0 3.532869 2.358941 -1.055612 26 1 0 3.742812 1.826500 0.641389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357177 0.000000 3 C 2.245415 1.400690 0.000000 4 C 2.245300 2.232668 1.376795 0.000000 5 N 1.357329 2.197043 2.234536 1.402257 0.000000 6 C 3.294093 4.356535 4.444929 3.435190 2.512711 7 C 2.516359 3.628213 3.674595 2.575216 1.484525 8 C 5.758496 6.827696 6.923919 5.901134 5.073965 9 C 4.679884 5.835537 5.921954 4.809117 3.876770 10 C 2.503474 1.477856 2.575963 3.671314 3.620361 11 I 3.434906 4.080991 5.289715 5.461101 4.429935 12 H 1.098129 2.171227 3.294098 3.306469 2.201394 13 H 3.266226 2.178335 1.077303 2.232016 3.294146 14 H 3.265417 3.292633 2.233170 1.077306 2.178013 15 H 3.660052 4.452533 4.268422 3.246529 2.759621 16 H 3.049439 4.131185 4.516340 3.789932 2.734233 17 H 2.692161 3.966494 4.296463 3.370584 2.096638 18 H 3.342097 4.271604 4.003121 2.710245 2.096076 19 H 6.711079 7.833701 7.930659 6.852487 5.999352 20 H 5.674418 6.734667 7.012318 6.154622 5.234663 21 H 6.023591 6.940260 6.857777 5.832061 5.241141 22 H 5.178295 6.273360 6.155150 4.902532 4.156574 23 H 4.783951 6.060465 6.340274 5.294408 4.163036 24 H 2.625978 2.097397 3.385108 4.273115 3.906610 25 H 3.056501 2.123956 3.092708 4.190399 4.153603 26 H 3.311751 2.106421 2.743545 4.004951 4.247018 6 7 8 9 10 6 C 0.000000 7 C 1.544491 0.000000 8 C 2.561741 3.931273 0.000000 9 C 1.544985 2.552402 1.543299 0.000000 10 C 5.589293 4.980570 7.943099 7.055492 0.000000 11 I 4.565929 4.772339 5.962219 5.518826 4.016130 12 H 3.434179 2.883704 5.661336 4.663082 2.817578 13 H 5.419641 4.702869 7.837793 6.897697 2.881954 14 H 3.649142 2.872817 5.912819 4.845740 4.701754 15 H 1.100046 2.175614 2.778717 2.178441 5.714927 16 H 1.098059 2.162057 2.818327 2.178180 5.156491 17 H 2.177543 1.095573 4.235323 2.789062 5.172506 18 H 2.194157 1.096586 4.242325 2.817058 5.703654 19 H 3.517578 4.737745 1.097495 2.191400 8.960181 20 H 2.815783 4.258180 1.097073 2.189271 7.693831 21 H 2.830797 4.249512 1.098454 2.192721 8.087376 22 H 2.179871 2.764068 2.175118 1.101935 7.601900 23 H 2.172589 2.791914 2.170353 1.100167 7.197582 24 H 5.499604 5.083307 7.678790 6.899285 1.097820 25 H 6.318290 5.500927 8.737322 7.731313 1.094490 26 H 6.127935 5.654389 8.420802 7.646120 1.093528 11 12 13 14 15 11 I 0.000000 12 H 2.501412 0.000000 13 H 6.106217 4.267966 0.000000 14 H 6.402230 4.286311 2.777384 0.000000 15 H 5.127634 4.019108 5.116459 3.268650 0.000000 16 H 3.558517 2.909711 5.499312 4.250066 1.773349 17 H 4.559751 2.724773 5.357116 3.791117 3.082138 18 H 5.865538 3.869162 4.932143 2.610794 2.537174 19 H 6.812116 6.567121 8.857601 6.804006 3.794098 20 H 5.273323 5.414705 7.932490 6.334969 3.117685 21 H 6.461299 6.084102 7.677060 5.716143 2.599953 22 H 6.486135 5.329026 7.084970 4.717106 2.547758 23 H 5.319032 4.567238 7.373706 5.460323 3.081815 24 H 3.069412 2.507873 3.840321 5.334788 5.734003 25 H 4.666934 3.329298 3.289455 5.190835 6.529229 26 H 4.667473 3.732485 2.684319 4.937249 6.072320 16 17 18 19 20 16 H 0.000000 17 H 2.506590 0.000000 18 H 3.083574 1.773370 0.000000 19 H 3.816569 4.909809 4.927186 0.000000 20 H 2.627949 4.468229 4.804017 1.774289 0.000000 21 H 3.199178 4.790185 4.446146 1.775217 1.775198 22 H 3.086348 3.089063 2.578317 2.517346 3.091731 23 H 2.503549 2.578715 3.165892 2.507332 2.530936 24 H 4.874174 5.156033 5.955593 8.678162 7.292418 25 H 5.947759 5.559099 6.146424 9.716877 8.527740 26 H 5.708907 5.999416 6.322626 9.477588 8.163861 21 22 23 24 25 21 H 0.000000 22 H 2.534953 0.000000 23 H 3.090482 1.768384 0.000000 24 H 7.906730 7.580010 6.952919 0.000000 25 H 8.943044 8.219103 7.781337 1.796889 0.000000 26 H 8.438053 8.177677 7.909356 1.786044 1.790916 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032756 1.457421 0.529234 2 7 0 -0.638260 2.506542 -0.082844 3 6 0 0.343336 3.380066 -0.567979 4 6 0 1.564520 2.833271 -0.243498 5 7 0 1.309814 1.637811 0.443761 6 6 0 2.555369 -0.455182 -0.174050 7 6 0 2.322477 0.645592 0.884020 8 6 0 3.874620 -2.572705 -0.755591 9 6 0 3.594784 -1.491107 0.309120 10 6 0 -2.101434 2.634992 -0.246189 11 53 0 -1.914507 -1.368671 0.008849 12 1 0 -0.559663 0.553228 0.861939 13 1 0 0.101411 4.288753 -1.093662 14 1 0 2.564149 3.184345 -0.438631 15 1 0 2.896879 0.003534 -1.113759 16 1 0 1.598606 -0.954138 -0.377472 17 1 0 1.966821 0.197372 1.818304 18 1 0 3.249216 1.190199 1.100950 19 1 0 4.604011 -3.306498 -0.389488 20 1 0 2.955557 -3.112075 -1.016308 21 1 0 4.277172 -2.127005 -1.675322 22 1 0 4.535575 -0.980481 0.570718 23 1 0 3.227658 -1.973092 1.227421 24 1 0 -2.534569 1.626239 -0.250635 25 1 0 -2.527072 3.223405 0.572659 26 1 0 -2.313241 3.121200 -1.202506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5539136 0.4044406 0.2439322 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.3524833812 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15627. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709792484 A.U. after 13 cycles Convg = 0.2819D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15627. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551311 -0.000806945 0.000037387 2 7 0.000096701 0.000464216 0.000104674 3 6 -0.000005895 -0.000034453 0.000204413 4 6 -0.000268665 -0.000386552 -0.000516077 5 7 0.000211847 0.001013338 0.000773078 6 6 -0.000084040 0.000507083 -0.000741618 7 6 -0.000116701 -0.000708073 -0.000236995 8 6 -0.000110847 0.000187064 -0.000276639 9 6 0.000391765 -0.000010302 0.000292070 10 6 -0.000040236 -0.000438527 0.000178341 11 53 -0.000245274 0.000021636 0.000266638 12 1 -0.000610142 0.000484560 -0.000387512 13 1 -0.000025338 0.000021545 -0.000057028 14 1 0.000149706 0.000150256 0.000163753 15 1 0.000027437 0.000032318 -0.000034693 16 1 0.000178299 -0.000722274 0.000544089 17 1 0.000028289 0.000058032 -0.000006761 18 1 0.000021811 -0.000013802 0.000089720 19 1 0.000039697 0.000025407 0.000058127 20 1 0.000181020 0.000074722 -0.000040040 21 1 0.000040927 -0.000070417 0.000067778 22 1 -0.000171131 -0.000129072 -0.000083110 23 1 0.000012795 0.000136210 -0.000060572 24 1 -0.000262553 0.000014339 -0.000185782 25 1 0.000055808 -0.000040836 -0.000047252 26 1 -0.000046594 0.000170527 -0.000105987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013338 RMS 0.000309717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000767241 RMS 0.000176779 Search for a local minimum. Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -1.17D-04 DEPred=-7.78D-05 R= 1.51D+00 SS= 1.41D+00 RLast= 4.13D-01 DXNew= 4.6161D+00 1.2394D+00 Trust test= 1.51D+00 RLast= 4.13D-01 DXMaxT set to 2.74D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00020 0.00082 0.00176 0.00326 0.00492 Eigenvalues --- 0.00520 0.00619 0.00718 0.00884 0.01132 Eigenvalues --- 0.01240 0.01840 0.02135 0.02475 0.02795 Eigenvalues --- 0.03487 0.03875 0.04188 0.04593 0.04757 Eigenvalues --- 0.04992 0.05260 0.05487 0.05767 0.06621 Eigenvalues --- 0.07418 0.07512 0.07685 0.08191 0.09051 Eigenvalues --- 0.09422 0.11347 0.11429 0.12373 0.13283 Eigenvalues --- 0.15655 0.15931 0.15944 0.16079 0.16332 Eigenvalues --- 0.16449 0.17964 0.19407 0.19813 0.22872 Eigenvalues --- 0.24863 0.25788 0.27391 0.27675 0.28541 Eigenvalues --- 0.31798 0.33377 0.33928 0.35095 0.36248 Eigenvalues --- 0.36823 0.37148 0.37211 0.37218 0.37223 Eigenvalues --- 0.37226 0.37232 0.37235 0.37237 0.37242 Eigenvalues --- 0.37270 0.37412 0.37758 0.37873 0.40857 Eigenvalues --- 0.45156 0.56207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.62088310D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85089 -1.33571 -0.64871 2.98544 -1.85191 Iteration 1 RMS(Cart)= 0.04224114 RMS(Int)= 0.00310197 Iteration 2 RMS(Cart)= 0.00126374 RMS(Int)= 0.00299470 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00299469 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00299469 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56469 -0.00021 -0.00080 -0.00101 -0.00299 2.56170 R2 2.56498 0.00000 -0.00463 0.00387 -0.00631 2.55867 R3 2.07516 -0.00029 0.00115 -0.00232 -0.00760 2.06756 R4 2.64692 0.00002 0.00045 -0.00004 0.00167 2.64859 R5 2.79274 -0.00025 0.00081 -0.00120 -0.00038 2.79236 R6 2.60177 0.00015 0.00157 -0.00095 0.00260 2.60437 R7 2.03581 -0.00003 0.00006 -0.00019 -0.00013 2.03567 R8 2.64988 -0.00026 0.00000 -0.00084 -0.00095 2.64894 R9 2.03581 0.00002 0.00005 0.00004 0.00009 2.03590 R10 2.80535 0.00041 0.00274 -0.00086 0.00439 2.80974 R11 2.91867 -0.00019 0.00018 -0.00036 0.00192 2.92059 R12 2.91960 -0.00023 0.00038 -0.00204 -0.00061 2.91899 R13 2.07879 -0.00003 -0.00002 -0.00012 -0.00014 2.07864 R14 2.07503 0.00015 0.00152 -0.00030 0.00516 2.08019 R15 2.07033 0.00000 0.00063 -0.00040 0.00023 2.07056 R16 2.07225 -0.00001 -0.00014 0.00014 0.00000 2.07225 R17 2.91641 -0.00012 -0.00003 -0.00080 0.00022 2.91664 R18 2.07396 -0.00006 0.00011 -0.00030 -0.00019 2.07377 R19 2.07317 -0.00002 0.00040 0.00000 0.00090 2.07407 R20 2.07578 0.00005 0.00024 -0.00011 0.00013 2.07591 R21 2.08236 0.00005 0.00019 -0.00011 0.00008 2.08244 R22 2.07901 0.00003 0.00038 -0.00027 0.00010 2.07912 R23 2.07458 -0.00002 -0.00014 0.00003 -0.00010 2.07447 R24 2.06829 0.00002 0.00021 -0.00018 0.00003 2.06831 R25 2.06647 -0.00008 0.00009 -0.00029 -0.00020 2.06626 R26 4.72698 0.00017 -0.03023 0.02318 -0.01192 4.71506 R27 6.72462 -0.00027 -0.04367 -0.01379 -0.05396 6.67067 R28 9.96514 -0.00026 -0.12727 -0.02436 -0.15231 9.81283 A1 1.88616 -0.00006 0.00123 -0.00037 0.00458 1.89074 A2 2.16405 -0.00018 0.00164 0.00044 0.01394 2.17799 A3 2.21819 0.00027 -0.00036 -0.00114 -0.01720 2.20099 A4 1.90247 0.00008 0.00027 -0.00098 -0.00344 1.89903 A5 2.16368 -0.00077 -0.00168 -0.00168 -0.00186 2.16182 A6 2.21598 0.00069 0.00156 0.00227 0.00517 2.22115 A7 1.86741 -0.00009 -0.00195 0.00231 0.00054 1.86795 A8 2.13846 0.00005 0.00090 -0.00123 -0.00041 2.13805 A9 2.27730 0.00004 0.00107 -0.00113 -0.00014 2.27716 A10 1.86814 -0.00004 0.00029 -0.00114 -0.00190 1.86623 A11 2.27958 -0.00025 -0.00131 -0.00019 -0.00098 2.27860 A12 2.13547 0.00029 0.00103 0.00133 0.00288 2.13835 A13 1.90057 0.00012 0.00016 0.00017 0.00023 1.90080 A14 2.17393 -0.00062 -0.00448 0.00041 -0.01094 2.16299 A15 2.20341 0.00051 0.00559 -0.00060 0.01250 2.21590 A16 1.94452 -0.00002 0.00011 -0.00279 -0.00037 1.94415 A17 1.91222 -0.00015 -0.00086 -0.00058 -0.00322 1.90899 A18 1.89587 0.00036 0.00376 0.00643 0.01050 1.90638 A19 1.91547 0.00008 0.00101 -0.00068 0.00017 1.91564 A20 1.91713 -0.00017 -0.00321 -0.00133 -0.00619 1.91094 A21 1.87730 -0.00009 -0.00082 -0.00093 -0.00084 1.87646 A22 1.95633 0.00020 0.00200 0.00170 0.00304 1.95936 A23 1.88063 -0.00010 0.00194 -0.00267 0.00060 1.88123 A24 1.87886 -0.00006 -0.00257 0.00065 -0.00282 1.87604 A25 1.91939 0.00010 -0.00028 -0.00045 -0.00263 1.91676 A26 1.94126 -0.00018 -0.00118 0.00015 0.00123 1.94249 A27 1.88476 0.00005 0.00006 0.00052 0.00051 1.88527 A28 1.93794 0.00007 0.00140 -0.00126 0.00041 1.93836 A29 1.93543 -0.00002 -0.00069 0.00215 0.00323 1.93866 A30 1.93877 0.00003 -0.00022 0.00022 -0.00109 1.93768 A31 1.88317 -0.00003 0.00002 -0.00011 -0.00093 1.88224 A32 1.88288 -0.00003 -0.00034 -0.00019 -0.00036 1.88251 A33 1.88337 -0.00002 -0.00020 -0.00086 -0.00139 1.88198 A34 1.95644 -0.00007 -0.00059 0.00020 0.00005 1.95648 A35 1.91550 0.00015 0.00178 -0.00001 0.00143 1.91693 A36 1.90740 -0.00005 -0.00038 -0.00035 -0.00064 1.90676 A37 1.91106 -0.00009 0.00034 -0.00019 -0.00017 1.91089 A38 1.90638 0.00012 -0.00039 0.00074 0.00040 1.90678 A39 1.86477 -0.00006 -0.00079 -0.00042 -0.00113 1.86364 A40 1.88726 -0.00037 -0.00005 -0.00297 -0.00302 1.88423 A41 1.92737 0.00010 -0.00140 0.00084 -0.00056 1.92681 A42 1.90400 0.00007 0.00079 0.00117 0.00196 1.90596 A43 1.92154 0.00000 -0.00198 -0.00006 -0.00204 1.91950 A44 1.90561 0.00027 0.00253 0.00141 0.00394 1.90955 A45 1.91763 -0.00006 0.00016 -0.00040 -0.00024 1.91739 A46 0.94320 0.00017 -0.02775 0.01378 -0.02675 0.91645 A47 1.38991 -0.00003 -0.01621 0.01180 -0.01600 1.37392 A48 0.46385 -0.00014 0.00902 0.00186 0.01226 0.47610 A49 2.48029 -0.00058 0.05337 -0.03197 0.02356 2.50385 A50 2.67482 -0.00051 0.02193 -0.00871 0.01469 2.68951 A51 2.17115 -0.00007 0.02041 -0.00445 0.01599 2.18715 D1 -0.00274 0.00001 -0.00085 0.00148 0.00012 -0.00262 D2 3.09248 0.00001 0.00513 -0.00694 -0.00260 3.08988 D3 -2.97168 -0.00015 -0.01720 0.00777 -0.00573 -2.97741 D4 0.12355 -0.00016 -0.01121 -0.00065 -0.00844 0.11510 D5 -0.00177 0.00002 0.00227 -0.00182 0.00034 -0.00143 D6 -3.03889 -0.00005 -0.01821 -0.00148 -0.01983 -3.05872 D7 2.96028 0.00013 0.01930 -0.00815 0.01028 2.97057 D8 -0.07683 0.00006 -0.00117 -0.00781 -0.00988 -0.08671 D9 1.07389 0.00000 -0.09376 0.01905 -0.07388 1.00001 D10 -1.86149 -0.00015 -0.11338 0.02643 -0.08375 -1.94524 D11 0.00623 -0.00004 -0.00091 -0.00056 -0.00054 0.00569 D12 3.14141 0.00000 0.00635 -0.00819 -0.00185 3.13956 D13 -3.08723 0.00002 -0.00709 0.00832 0.00255 -3.08469 D14 0.04794 0.00006 0.00017 0.00068 0.00124 0.04918 D15 -0.45968 0.00011 0.03980 -0.01092 0.02914 -0.43054 D16 1.64373 -0.00006 0.03653 -0.01234 0.02444 1.66817 D17 -2.53024 -0.00003 0.03636 -0.01156 0.02505 -2.50519 D18 2.62704 0.00008 0.04687 -0.02100 0.02562 2.65266 D19 -1.55273 -0.00009 0.04360 -0.02242 0.02092 -1.53181 D20 0.55647 -0.00007 0.04343 -0.02164 0.02153 0.57801 D21 -0.00713 0.00004 0.00224 -0.00055 0.00072 -0.00640 D22 3.13414 0.00000 0.00341 -0.00332 -0.00065 3.13349 D23 3.14158 0.00000 -0.00580 0.00792 0.00218 -3.13943 D24 -0.00034 -0.00004 -0.00463 0.00514 0.00080 0.00046 D25 0.00563 -0.00004 -0.00281 0.00146 -0.00067 0.00496 D26 3.04053 -0.00005 0.01810 0.00119 0.01847 3.05900 D27 -3.13566 0.00000 -0.00388 0.00395 0.00057 -3.13510 D28 -0.10077 -0.00001 0.01703 0.00368 0.01971 -0.08106 D29 1.41854 0.00020 -0.06515 0.02049 -0.04847 1.37008 D30 -0.69559 0.00002 -0.06737 0.02178 -0.04748 -0.74307 D31 -2.72440 0.00005 -0.06711 0.02220 -0.04693 -2.77133 D32 -1.60040 0.00016 -0.08914 0.02083 -0.07125 -1.67165 D33 2.56866 -0.00002 -0.09136 0.02212 -0.07026 2.49840 D34 0.53985 0.00001 -0.09110 0.02255 -0.06971 0.47014 D35 -3.12583 -0.00005 0.00174 0.00859 0.00970 -3.11612 D36 -1.03419 0.00002 0.00533 0.00603 0.01065 -1.02353 D37 1.05291 0.00002 0.00448 0.00649 0.01036 1.06327 D38 1.03441 -0.00003 0.00098 0.01168 0.01191 1.04633 D39 3.12605 0.00003 0.00457 0.00912 0.01286 3.13892 D40 -1.07003 0.00004 0.00372 0.00958 0.01257 -1.05746 D41 -1.01176 -0.00004 0.00031 0.00943 0.00872 -1.00304 D42 1.07988 0.00002 0.00390 0.00687 0.00967 1.08955 D43 -3.11620 0.00003 0.00305 0.00733 0.00937 -3.10683 D44 -3.10832 0.00018 -0.01269 -0.00594 -0.01768 -3.12601 D45 -0.98075 0.00013 -0.01141 -0.00604 -0.01685 -0.99760 D46 1.05884 0.00011 -0.01154 -0.00676 -0.01777 1.04107 D47 -0.98727 0.00003 -0.01303 -0.00898 -0.02187 -1.00914 D48 1.14031 -0.00002 -0.01176 -0.00909 -0.02105 1.11926 D49 -3.10329 -0.00004 -0.01189 -0.00980 -0.02196 -3.12525 D50 1.07325 -0.00014 -0.01529 -0.01131 -0.02648 1.04677 D51 -3.08236 -0.00019 -0.01402 -0.01142 -0.02566 -3.10802 D52 -1.04277 -0.00021 -0.01415 -0.01213 -0.02658 -1.06935 D53 0.06882 -0.00011 0.04048 -0.01352 0.02297 0.09179 D54 2.19965 -0.00002 0.04102 -0.01369 0.02532 2.22496 D55 -1.99951 -0.00008 0.03998 -0.01581 0.02154 -1.97797 D56 -3.12786 0.00001 0.00149 -0.01074 -0.00991 -3.13777 D57 1.02521 -0.00008 -0.00062 -0.01073 -0.01164 1.01357 D58 -1.01125 -0.00002 0.00036 -0.01055 -0.01041 -1.02166 D59 -1.03435 0.00000 0.00198 -0.01029 -0.00866 -1.04301 D60 3.11872 -0.00009 -0.00013 -0.01029 -0.01039 3.10832 D61 1.08226 -0.00003 0.00085 -0.01010 -0.00916 1.07309 D62 1.05996 -0.00002 0.00113 -0.00980 -0.00899 1.05097 D63 -1.07015 -0.00010 -0.00098 -0.00979 -0.01073 -1.08088 D64 -3.10661 -0.00004 0.00000 -0.00960 -0.00950 -3.11611 D65 0.30744 -0.00009 0.02421 0.01100 0.03359 0.34102 D66 2.43333 -0.00005 0.02550 0.01070 0.03549 2.46882 D67 -1.81961 -0.00011 0.02501 0.00996 0.03385 -1.78576 D68 1.28721 0.00012 0.13759 -0.02274 0.10391 1.39112 D69 1.42489 0.00027 0.12562 -0.00816 0.11319 1.53808 D70 0.15550 -0.00034 -0.01010 -0.00630 -0.02616 0.12935 D71 -2.67954 0.00011 -0.04104 0.02652 -0.01401 -2.69355 D72 0.04343 -0.00014 -0.01126 -0.03107 -0.04581 -0.00238 D73 0.29437 0.00025 -0.03818 -0.00248 -0.04045 0.25392 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.168428 0.001800 NO RMS Displacement 0.042724 0.001200 NO Predicted change in Energy=-7.326047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855917 0.882769 -0.678649 2 7 0 1.766298 1.689059 -0.079703 3 6 0 1.097577 2.547740 0.803410 4 6 0 -0.243120 2.236888 0.730873 5 7 0 -0.371468 1.198717 -0.202212 6 6 0 -1.746928 -0.864151 0.237344 7 6 0 -1.612905 0.458466 -0.550896 8 6 0 -3.185487 -2.947498 0.627338 9 6 0 -3.023922 -1.633729 -0.166418 10 6 0 3.223850 1.593536 -0.303034 11 53 0 2.321745 -2.157806 -1.323264 12 1 0 1.102365 0.018949 -1.303266 13 1 0 1.613779 3.282412 1.398575 14 1 0 -1.088377 2.655468 1.251468 15 1 0 -1.769448 -0.645945 1.315218 16 1 0 -0.863471 -1.491991 0.044850 17 1 0 -1.587006 0.249217 -1.626112 18 1 0 -2.460588 1.126145 -0.355597 19 1 0 -4.094965 -3.481808 0.324631 20 1 0 -2.331389 -3.616516 0.461363 21 1 0 -3.253735 -2.750398 1.705878 22 1 0 -3.909620 -0.997420 -0.008288 23 1 0 -2.984920 -1.862199 -1.241949 24 1 0 3.450549 0.568714 -0.624649 25 1 0 3.539375 2.305328 -1.072277 26 1 0 3.745893 1.804052 0.634367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.355593 0.000000 3 C 2.242103 1.401573 0.000000 4 C 2.242381 2.234929 1.378172 0.000000 5 N 1.353990 2.196699 2.233659 1.401757 0.000000 6 C 3.265819 4.354556 4.478017 3.481588 2.518039 7 C 2.508274 3.627037 3.680479 2.584962 1.486849 8 C 5.719221 6.820391 6.969453 5.962055 5.079168 9 C 4.652773 5.830493 5.950798 4.849708 3.880663 10 C 2.500677 1.477654 2.579876 3.674608 3.618336 11 I 3.436463 4.080850 5.306928 5.487381 4.447066 12 H 1.094106 2.174208 3.291335 3.296559 2.185487 13 H 3.263051 2.178839 1.077232 2.233164 3.293253 14 H 3.263142 3.294713 2.234001 1.077353 2.179282 15 H 3.633870 4.460891 4.322199 3.313890 2.767620 16 H 3.019807 4.129198 4.554179 3.841875 2.746455 17 H 2.695728 3.963480 4.288679 3.363368 2.099184 18 H 3.341078 4.273120 4.003095 2.707643 2.096000 19 H 6.675877 7.826606 7.971648 6.906897 6.004107 20 H 5.630464 6.725543 7.062072 6.220599 5.241001 21 H 5.981230 6.935258 6.915102 5.906561 5.248217 22 H 5.166705 6.279993 6.188622 4.944728 4.168830 23 H 4.754386 6.044528 6.348058 5.311498 4.156969 24 H 2.614127 2.094956 3.390040 4.273574 3.896558 25 H 3.062607 2.123392 3.088583 4.190860 4.156476 26 H 3.305259 2.107585 2.755943 4.013587 4.244874 6 7 8 9 10 6 C 0.000000 7 C 1.545509 0.000000 8 C 2.561617 3.932153 0.000000 9 C 1.544664 2.552659 1.543418 0.000000 10 C 5.571433 4.974337 7.909878 7.033389 0.000000 11 I 4.545673 4.787787 5.895597 5.494462 3.990893 12 H 3.357352 2.851653 5.559919 4.588029 2.824976 13 H 5.462307 4.710266 7.901869 6.937285 2.887924 14 H 3.721539 2.889717 6.015034 4.914666 4.705261 15 H 1.099969 2.174076 2.788456 2.178225 5.706754 16 H 1.100787 2.172751 2.801704 2.175378 5.133001 17 H 2.176610 1.095694 4.225182 2.782251 5.167404 18 H 2.195943 1.096587 4.252788 2.823126 5.703863 19 H 3.517531 4.738451 1.097392 2.191725 8.928501 20 H 2.822640 4.259855 1.097550 2.192067 7.654387 21 H 2.825772 4.252311 1.098524 2.192089 8.053856 22 H 2.180672 2.772891 2.175130 1.101977 7.595151 23 H 2.171873 2.783067 2.170791 1.100221 7.167460 24 H 5.459844 5.065191 7.613684 6.854160 1.097765 25 H 6.301246 5.498066 8.700841 7.708023 1.094504 26 H 6.119479 5.650856 8.403648 7.634788 1.093420 11 12 13 14 15 11 I 0.000000 12 H 2.495105 0.000000 13 H 6.124181 4.267514 0.000000 14 H 6.436287 4.275190 2.777832 0.000000 15 H 5.097565 3.942822 5.185091 3.371536 0.000000 16 H 3.529965 2.822209 5.546554 4.325266 1.774942 17 H 4.600415 2.718450 5.347338 3.784064 3.079939 18 H 5.881447 3.849492 4.932248 2.608534 2.531719 19 H 6.755939 6.474379 8.916153 6.896720 3.798869 20 H 5.192725 5.302941 8.002371 6.442603 3.141518 21 H 6.372821 5.974933 7.757701 5.841117 2.604697 22 H 6.473451 5.275411 7.127704 4.784348 2.540775 23 H 5.315514 4.499819 7.388330 5.497574 3.081517 24 H 3.032519 2.505341 3.851144 5.336310 5.699723 25 H 4.633052 3.349613 3.281421 5.190230 6.526388 26 H 4.642934 3.732192 2.704712 4.947311 6.073304 16 17 18 19 20 16 H 0.000000 17 H 2.519409 0.000000 18 H 3.092858 1.773797 0.000000 19 H 3.805286 4.900592 4.936307 0.000000 20 H 2.615698 4.455957 4.814245 1.773990 0.000000 21 H 3.171114 4.783078 4.461652 1.774956 1.774739 22 H 3.086494 3.092894 2.594195 2.513438 3.093711 23 H 2.508675 2.561215 3.160814 2.511873 2.531008 24 H 4.827577 5.146063 5.943455 8.616417 7.219860 25 H 5.920529 5.551046 6.156595 9.681190 8.478571 26 H 5.697163 5.997257 6.321391 9.461253 8.145296 21 22 23 24 25 21 H 0.000000 22 H 2.538007 0.000000 23 H 3.090443 1.767719 0.000000 24 H 7.835514 7.550150 6.906928 0.000000 25 H 8.912062 8.217527 7.743610 1.795574 0.000000 26 H 8.419379 8.177293 7.890868 1.788410 1.790688 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000129 1.455444 0.497874 2 7 0 -0.621356 2.512654 -0.079791 3 6 0 0.350407 3.410294 -0.542747 4 6 0 1.579658 2.866945 -0.237671 5 7 0 1.337472 1.649956 0.414408 6 6 0 2.541267 -0.478803 -0.185411 7 6 0 2.350049 0.652262 0.850313 8 6 0 3.789938 -2.648439 -0.728904 9 6 0 3.569896 -1.522346 0.303392 10 6 0 -2.086822 2.622697 -0.233931 11 53 0 -1.914389 -1.356815 0.013004 12 1 0 -0.498973 0.534945 0.815122 13 1 0 0.097227 4.330471 -1.042351 14 1 0 2.574476 3.234755 -0.426724 15 1 0 2.875037 -0.046668 -1.140288 16 1 0 1.574161 -0.972801 -0.365422 17 1 0 2.014753 0.229884 1.804106 18 1 0 3.288107 1.191311 1.029131 19 1 0 4.520023 -3.381554 -0.363137 20 1 0 2.853422 -3.181537 -0.937134 21 1 0 4.165302 -2.244290 -1.678915 22 1 0 4.530915 -1.027779 0.518335 23 1 0 3.219829 -1.961059 1.249686 24 1 0 -2.504063 1.607320 -0.236713 25 1 0 -2.514858 3.200640 0.591117 26 1 0 -2.312679 3.110951 -1.185858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5512253 0.4083941 0.2441523 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.3530407103 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709728946 A.U. after 13 cycles Convg = 0.2328D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15632. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111011 -0.000834913 -0.000321356 2 7 -0.000540485 0.000503662 0.000806785 3 6 -0.000313163 -0.000289509 0.000164037 4 6 0.000438824 -0.000050227 -0.000154939 5 7 -0.002200608 0.001138057 0.000734163 6 6 0.000770549 0.000096450 -0.000269626 7 6 0.000295056 -0.000781487 0.000631190 8 6 0.000046731 0.000037706 0.000041087 9 6 0.000004097 -0.000043921 0.000076946 10 6 0.000101729 0.000128897 -0.000136749 11 53 -0.000193158 -0.000543465 0.000195447 12 1 0.002081233 -0.000817841 -0.002035122 13 1 -0.000030955 0.000090666 -0.000036218 14 1 0.000138943 0.000122180 0.000060973 15 1 0.000127261 -0.000215700 0.000079960 16 1 -0.000701021 0.001161676 0.000383451 17 1 0.000155617 0.000390241 -0.000084395 18 1 -0.000085247 -0.000346595 0.000147528 19 1 -0.000055906 0.000060237 -0.000021251 20 1 0.000074933 0.000534520 -0.000173540 21 1 -0.000029555 -0.000097259 0.000051838 22 1 -0.000088461 -0.000108233 -0.000032900 23 1 0.000021339 -0.000061317 -0.000101962 24 1 0.000145452 -0.000140288 0.000013708 25 1 0.000016014 0.000056916 -0.000026156 26 1 -0.000068205 0.000009547 0.000007101 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200608 RMS 0.000546821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001875282 RMS 0.000336754 Search for a local minimum. Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= 6.35D-05 DEPred=-7.33D-05 R=-8.67D-01 Trust test=-8.67D-01 RLast= 3.30D-01 DXMaxT set to 1.37D+00 ITU= -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00017 0.00072 0.00171 0.00311 0.00458 Eigenvalues --- 0.00503 0.00618 0.00717 0.00888 0.01112 Eigenvalues --- 0.01243 0.01856 0.02128 0.02481 0.02715 Eigenvalues --- 0.03469 0.03833 0.04176 0.04585 0.04762 Eigenvalues --- 0.04970 0.05243 0.05495 0.05769 0.06614 Eigenvalues --- 0.07254 0.07516 0.07748 0.08189 0.08917 Eigenvalues --- 0.09447 0.10963 0.11452 0.12396 0.13028 Eigenvalues --- 0.15637 0.15911 0.15991 0.16116 0.16396 Eigenvalues --- 0.16502 0.17818 0.19487 0.19792 0.22857 Eigenvalues --- 0.24669 0.25798 0.27407 0.27712 0.28666 Eigenvalues --- 0.31937 0.33439 0.33891 0.35537 0.36268 Eigenvalues --- 0.36800 0.37156 0.37209 0.37217 0.37224 Eigenvalues --- 0.37227 0.37232 0.37235 0.37241 0.37252 Eigenvalues --- 0.37273 0.37417 0.37760 0.38121 0.40964 Eigenvalues --- 0.45298 0.56512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-4.13336056D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95742 2.29168 -2.47962 -0.16863 -0.60085 Iteration 1 RMS(Cart)= 0.11757402 RMS(Int)= 0.05990246 Iteration 2 RMS(Cart)= 0.09197750 RMS(Int)= 0.01871154 Iteration 3 RMS(Cart)= 0.02251184 RMS(Int)= 0.01306313 Iteration 4 RMS(Cart)= 0.00152967 RMS(Int)= 0.01304425 Iteration 5 RMS(Cart)= 0.00004659 RMS(Int)= 0.01304422 Iteration 6 RMS(Cart)= 0.00000343 RMS(Int)= 0.01304422 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.01304422 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56170 0.00055 0.00214 0.00280 0.00950 2.57120 R2 2.55867 0.00188 0.00790 -0.00160 0.02524 2.58391 R3 2.06756 0.00185 -0.00982 -0.00440 0.01119 2.07875 R4 2.64859 -0.00004 -0.00081 -0.00055 -0.00605 2.64254 R5 2.79236 0.00021 -0.00405 -0.00023 -0.00428 2.78808 R6 2.60437 -0.00055 -0.00478 0.00185 -0.01052 2.59385 R7 2.03567 0.00003 -0.00008 0.00001 -0.00007 2.03560 R8 2.64894 -0.00011 0.00061 -0.00108 -0.00025 2.64869 R9 2.03590 -0.00003 0.00000 -0.00019 -0.00019 2.03571 R10 2.80974 -0.00074 -0.00777 0.00048 -0.01953 2.79020 R11 2.92059 -0.00096 0.00127 -0.00228 -0.00765 2.91293 R12 2.91899 0.00018 -0.00309 0.00096 -0.00534 2.91365 R13 2.07864 0.00003 0.00107 0.00020 0.00127 2.07991 R14 2.08019 -0.00059 -0.00537 0.00064 -0.01756 2.06263 R15 2.07056 0.00001 -0.00093 -0.00028 -0.00121 2.06936 R16 2.07225 -0.00012 0.00129 -0.00014 0.00116 2.07340 R17 2.91664 -0.00033 -0.00066 -0.00104 -0.00154 2.91509 R18 2.07377 0.00002 0.00033 0.00017 0.00050 2.07428 R19 2.07407 -0.00039 -0.00005 -0.00015 -0.00303 2.07104 R20 2.07591 0.00003 0.00020 0.00036 0.00056 2.07647 R21 2.08244 0.00000 0.00042 0.00011 0.00054 2.08298 R22 2.07912 0.00012 -0.00075 0.00053 -0.00021 2.07891 R23 2.07447 0.00015 0.00171 0.00009 0.00180 2.07628 R24 2.06831 0.00006 0.00008 0.00026 0.00034 2.06865 R25 2.06626 -0.00002 -0.00075 -0.00043 -0.00118 2.06508 R26 4.71506 -0.00018 0.11512 0.03912 0.17236 4.88743 R27 6.67067 0.00071 -0.00018 -0.01487 -0.02488 6.64579 R28 9.81283 -0.00032 0.24366 0.02240 0.26502 10.07785 A1 1.89074 -0.00099 -0.00286 0.00075 -0.01608 1.87467 A2 2.17799 0.00051 0.00014 0.00328 -0.04405 2.13394 A3 2.20099 0.00045 -0.00460 -0.00270 0.05456 2.25555 A4 1.89903 0.00042 0.00072 -0.00052 0.01039 1.90942 A5 2.16182 -0.00004 -0.00041 -0.00241 -0.00870 2.15312 A6 2.22115 -0.00038 -0.00171 0.00282 -0.00408 2.21707 A7 1.86795 0.00026 0.00194 -0.00104 0.00003 1.86797 A8 2.13805 -0.00009 -0.00283 0.00065 -0.00176 2.13629 A9 2.27716 -0.00017 0.00086 0.00048 0.00176 2.27892 A10 1.86623 0.00017 0.00147 0.00133 0.00635 1.87259 A11 2.27860 -0.00028 0.00191 -0.00277 -0.00263 2.27597 A12 2.13835 0.00011 -0.00338 0.00144 -0.00372 2.13463 A13 1.90080 0.00014 -0.00127 -0.00052 -0.00072 1.90008 A14 2.16299 -0.00038 0.01423 -0.00494 0.03249 2.19548 A15 2.21590 0.00022 -0.01745 0.00478 -0.03803 2.17787 A16 1.94415 -0.00038 -0.00099 -0.00233 -0.01426 1.92989 A17 1.90899 0.00011 0.00227 0.00070 0.01831 1.92730 A18 1.90638 0.00009 -0.00584 0.00039 -0.01769 1.88868 A19 1.91564 0.00007 -0.00132 0.00082 -0.00742 1.90822 A20 1.91094 0.00020 0.00201 0.00237 0.02388 1.93482 A21 1.87646 -0.00008 0.00401 -0.00193 -0.00229 1.87418 A22 1.95936 -0.00023 0.00013 0.00203 0.00648 1.96584 A23 1.88123 -0.00014 -0.00801 -0.00076 -0.01276 1.86847 A24 1.87604 0.00025 0.00850 0.00139 0.01111 1.88715 A25 1.91676 0.00034 -0.00212 0.00151 0.00081 1.91758 A26 1.94249 -0.00018 0.00110 -0.00339 -0.00603 1.93646 A27 1.88527 -0.00003 0.00033 -0.00082 0.00009 1.88536 A28 1.93836 -0.00003 -0.00270 0.00253 -0.00133 1.93703 A29 1.93866 -0.00004 0.00471 -0.00258 -0.00885 1.92981 A30 1.93768 0.00007 -0.00022 0.00010 0.00606 1.94374 A31 1.88224 0.00010 0.00046 -0.00087 -0.00003 1.88220 A32 1.88251 -0.00003 -0.00171 0.00036 -0.00240 1.88012 A33 1.88198 -0.00007 -0.00063 0.00046 0.00676 1.88874 A34 1.95648 0.00012 0.00122 0.00153 0.00464 1.96112 A35 1.91693 0.00011 0.00126 0.00057 -0.00215 1.91479 A36 1.90676 -0.00009 -0.00088 0.00015 0.00213 1.90889 A37 1.91089 -0.00025 -0.00238 -0.00063 -0.00106 1.90983 A38 1.90678 0.00008 0.00042 -0.00059 -0.00327 1.90351 A39 1.86364 0.00001 0.00032 -0.00116 -0.00056 1.86308 A40 1.88423 0.00019 -0.00119 -0.00005 -0.00125 1.88299 A41 1.92681 -0.00001 0.00580 0.00106 0.00687 1.93368 A42 1.90596 -0.00015 -0.00344 -0.00066 -0.00410 1.90186 A43 1.91950 -0.00001 0.00165 0.00188 0.00353 1.92303 A44 1.90955 -0.00004 -0.00013 -0.00124 -0.00138 1.90817 A45 1.91739 0.00002 -0.00275 -0.00101 -0.00375 1.91363 A46 0.91645 -0.00029 0.15352 0.02666 0.21555 1.13200 A47 1.37392 -0.00018 0.11220 0.01973 0.16817 1.54209 A48 0.47610 0.00019 -0.02505 -0.00251 -0.02464 0.45147 A49 2.50385 -0.00046 -0.26555 -0.05724 -0.29811 2.20574 A50 2.68951 0.00080 -0.10716 -0.01920 -0.14431 2.54520 A51 2.18715 0.00031 -0.07750 -0.01103 -0.09387 2.09328 D1 -0.00262 -0.00001 0.00284 0.00099 0.00753 0.00491 D2 3.08988 0.00001 -0.03137 -0.00115 -0.02847 3.06141 D3 -2.97741 0.00017 0.04899 -0.00683 0.03141 -2.94599 D4 0.11510 0.00019 0.01478 -0.00898 -0.00459 0.11051 D5 -0.00143 0.00001 -0.00442 -0.00047 -0.00709 -0.00852 D6 -3.05872 0.00017 0.04781 0.00729 0.05295 -3.00577 D7 2.97057 -0.00018 -0.05189 0.00821 -0.04592 2.92465 D8 -0.08671 -0.00001 0.00033 0.01597 0.01412 -0.07259 D9 1.00001 0.00024 0.30631 0.06046 0.35606 1.35606 D10 -1.94524 0.00059 0.36117 0.05078 0.39538 -1.54986 D11 0.00569 0.00001 -0.00013 -0.00113 -0.00506 0.00064 D12 3.13956 0.00004 -0.00696 0.01025 0.00261 -3.14101 D13 -3.08469 -0.00002 0.03542 0.00130 0.03276 -3.05193 D14 0.04918 0.00001 0.02859 0.01268 0.04043 0.08961 D15 -0.43054 -0.00008 -0.21130 -0.03324 -0.24503 -0.67557 D16 1.66817 0.00002 -0.20655 -0.03034 -0.23739 1.43078 D17 -2.50519 -0.00006 -0.20851 -0.03135 -0.24038 -2.74557 D18 2.65266 -0.00004 -0.25180 -0.03592 -0.28722 2.36544 D19 -1.53181 0.00006 -0.24706 -0.03303 -0.27958 -1.81139 D20 0.57801 -0.00001 -0.24902 -0.03404 -0.28256 0.29544 D21 -0.00640 -0.00001 -0.00252 0.00081 0.00062 -0.00578 D22 3.13349 -0.00004 -0.00267 0.00054 0.00111 3.13460 D23 -3.13943 -0.00004 0.00507 -0.01181 -0.00788 3.13587 D24 0.00046 -0.00006 0.00492 -0.01208 -0.00740 -0.00694 D25 0.00496 0.00000 0.00431 -0.00023 0.00399 0.00895 D26 3.05900 -0.00020 -0.04717 -0.00890 -0.05100 3.00800 D27 -3.13510 0.00003 0.00445 0.00002 0.00355 -3.13154 D28 -0.08106 -0.00018 -0.04704 -0.00865 -0.05144 -0.13250 D29 1.37008 -0.00016 0.28833 0.04856 0.34208 1.71216 D30 -0.74307 -0.00034 0.29628 0.04593 0.34564 -0.39742 D31 -2.77133 -0.00036 0.29561 0.04656 0.34644 -2.42489 D32 -1.67165 0.00005 0.34853 0.05814 0.40871 -1.26294 D33 2.49840 -0.00014 0.35648 0.05551 0.41227 2.91067 D34 0.47014 -0.00015 0.35581 0.05614 0.41307 0.88320 D35 -3.11612 -0.00009 -0.00708 0.00123 -0.00774 -3.12386 D36 -1.02353 -0.00019 -0.01856 0.00262 -0.01908 -1.04261 D37 1.06327 -0.00012 -0.01883 0.00043 -0.02226 1.04101 D38 1.04633 0.00000 -0.00631 0.00125 -0.00130 1.04503 D39 3.13892 -0.00010 -0.01779 0.00264 -0.01264 3.12628 D40 -1.05746 -0.00003 -0.01807 0.00045 -0.01582 -1.07328 D41 -1.00304 -0.00002 -0.00906 0.00295 0.00136 -1.00168 D42 1.08955 -0.00012 -0.02054 0.00434 -0.00998 1.07957 D43 -3.10683 -0.00005 -0.02082 0.00215 -0.01316 -3.11999 D44 -3.12601 0.00022 -0.00505 0.00238 -0.01085 -3.13686 D45 -0.99760 0.00007 -0.00637 0.00302 -0.01058 -1.00818 D46 1.04107 0.00010 -0.00577 0.00203 -0.01125 1.02982 D47 -1.00914 0.00016 -0.00373 0.00228 -0.00214 -1.01129 D48 1.11926 0.00001 -0.00506 0.00292 -0.00187 1.11739 D49 -3.12525 0.00004 -0.00445 0.00193 -0.00254 -3.12779 D50 1.04677 0.00022 0.00159 0.00183 0.00484 1.05161 D51 -3.10802 0.00007 0.00026 0.00246 0.00512 -3.10290 D52 -1.06935 0.00010 0.00087 0.00147 0.00445 -1.06490 D53 0.09179 -0.00002 -0.16975 -0.05725 -0.19561 -0.10382 D54 2.22496 -0.00030 -0.17343 -0.05838 -0.20964 2.01532 D55 -1.97797 -0.00016 -0.17151 -0.05719 -0.20643 -2.18441 D56 -3.13777 0.00000 -0.03042 -0.00202 -0.03363 3.11179 D57 1.01357 -0.00005 -0.03118 -0.00333 -0.03327 0.98029 D58 -1.02166 0.00002 -0.03045 -0.00124 -0.03015 -1.05181 D59 -1.04301 0.00008 -0.02849 -0.00315 -0.04040 -1.08341 D60 3.10832 0.00003 -0.02925 -0.00446 -0.04004 3.06828 D61 1.07309 0.00011 -0.02852 -0.00237 -0.03692 1.03618 D62 1.05097 0.00001 -0.02631 -0.00422 -0.03376 1.01721 D63 -1.08088 -0.00004 -0.02707 -0.00553 -0.03340 -1.11428 D64 -3.11611 0.00004 -0.02633 -0.00344 -0.03028 3.13680 D65 0.34102 -0.00010 -0.04225 -0.01940 -0.05284 0.28818 D66 2.46882 -0.00009 -0.04238 -0.01843 -0.05993 2.40889 D67 -1.78576 -0.00011 -0.04447 -0.01822 -0.05925 -1.84501 D68 1.39112 -0.00085 -0.42418 -0.07469 -0.44337 0.94775 D69 1.53808 -0.00050 -0.36345 -0.05976 -0.39459 1.14349 D70 0.12935 -0.00044 0.06266 0.03315 0.14991 0.27926 D71 -2.69355 0.00020 0.21764 0.06934 0.29305 -2.40050 D72 -0.00238 -0.00053 -0.02992 0.00457 0.00713 0.00474 D73 0.25392 -0.00007 0.11486 0.03764 0.16621 0.42013 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.921594 0.001800 NO RMS Displacement 0.202683 0.001200 NO Predicted change in Energy=-1.974125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916013 0.994343 -0.858136 2 7 0 1.787246 1.733925 -0.119713 3 6 0 1.105083 2.326667 0.947415 4 6 0 -0.207293 1.935957 0.852191 5 7 0 -0.316224 1.113627 -0.277614 6 6 0 -1.771641 -0.858018 0.272273 7 6 0 -1.524215 0.351185 -0.651147 8 6 0 -3.317561 -2.850504 0.727191 9 6 0 -3.027259 -1.633177 -0.174727 10 6 0 3.239199 1.774612 -0.378451 11 53 0 2.242180 -2.064158 -1.259243 12 1 0 1.253072 0.295370 -1.637809 13 1 0 1.597100 2.960108 1.666455 14 1 0 -1.052083 2.167782 1.479134 15 1 0 -1.899913 -0.526077 1.313795 16 1 0 -0.888028 -1.498001 0.240473 17 1 0 -1.382438 0.009523 -1.681833 18 1 0 -2.379687 1.038046 -0.635834 19 1 0 -4.231576 -3.367470 0.407535 20 1 0 -2.491632 -3.569418 0.681308 21 1 0 -3.452830 -2.549129 1.775179 22 1 0 -3.899872 -0.959730 -0.173630 23 1 0 -2.893864 -1.977471 -1.211022 24 1 0 3.560842 0.761652 -0.657091 25 1 0 3.470839 2.479258 -1.183528 26 1 0 3.754540 2.079097 0.535829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360623 0.000000 3 C 2.251854 1.398374 0.000000 4 C 2.252481 2.227914 1.372608 0.000000 5 N 1.367349 2.198701 2.234339 1.401625 0.000000 6 C 3.454352 4.420124 4.344372 3.254195 2.511572 7 C 2.532037 3.627694 3.656657 2.550650 1.476512 8 C 5.934582 6.913269 6.812590 5.709606 5.072671 9 C 4.787516 5.875360 5.832308 4.663206 3.860729 10 C 2.497220 1.475387 2.572379 3.663170 3.617747 11 I 3.357683 3.991357 5.043974 5.143831 4.196110 12 H 1.100028 2.158563 3.291116 3.320285 2.232121 13 H 3.271340 2.174874 1.077194 2.228844 3.293889 14 H 3.273101 3.287299 2.227406 1.077252 2.176900 15 H 3.867609 4.556061 4.159613 3.023186 2.780158 16 H 3.266999 4.210958 4.370393 3.553824 2.723228 17 H 2.632722 3.932006 4.297657 3.393139 2.080310 18 H 3.303478 4.256050 4.038669 2.782043 2.095690 19 H 6.864766 7.907492 7.822697 6.672249 5.989961 20 H 5.899987 6.861186 6.911655 5.962932 5.251936 21 H 6.211065 7.028055 6.725559 5.612612 5.240996 22 H 5.242109 6.293012 6.091528 4.803380 4.141516 23 H 4.844726 6.072743 6.259076 5.175851 4.131630 24 H 2.662646 2.092781 3.324825 4.225608 3.911461 25 H 2.972875 2.126432 3.187633 4.238866 4.126436 26 H 3.343211 2.102172 2.692641 3.977021 4.262035 6 7 8 9 10 6 C 0.000000 7 C 1.541459 0.000000 8 C 2.562581 3.920040 0.000000 9 C 1.541836 2.534523 1.542601 0.000000 10 C 5.697604 4.979018 8.099706 7.136037 0.000000 11 I 4.462183 4.515462 5.956088 5.397121 4.062756 12 H 3.758670 2.947871 6.031620 4.917432 2.778279 13 H 5.279228 4.681919 7.668072 6.772955 2.878113 14 H 3.336127 2.839196 5.557068 4.591717 4.692580 15 H 1.100640 2.184430 2.785102 2.170778 5.879399 16 H 1.091495 2.149234 2.822905 2.183340 5.303495 17 H 2.173163 1.095056 4.210446 2.770428 5.116040 18 H 2.188478 1.097198 4.225904 2.787005 5.672800 19 H 3.516664 4.720064 1.097659 2.190246 9.103364 20 H 2.835028 4.252347 1.095948 2.183741 7.907222 21 H 2.818684 4.244812 1.098819 2.195953 8.253248 22 H 2.176819 2.755044 2.173842 1.102263 7.647543 23 H 2.170881 2.758992 2.167573 1.100109 7.237800 24 H 5.649993 5.101600 7.891536 7.026447 1.098718 25 H 6.382818 5.455520 8.839660 7.755971 1.094684 26 H 6.263767 5.679776 8.622772 7.763934 1.092793 11 12 13 14 15 11 I 0.000000 12 H 2.586314 0.000000 13 H 5.849708 4.258796 0.000000 14 H 6.021644 4.305230 2.771469 0.000000 15 H 5.113038 4.396369 4.950450 2.828962 0.000000 16 H 3.516800 3.365773 5.299436 3.872874 1.766513 17 H 4.197213 2.651332 5.366063 3.841735 3.086817 18 H 5.601247 3.840893 4.980933 2.740790 2.545136 19 H 6.810748 6.905157 8.694629 6.472751 3.785693 20 H 5.332966 5.859838 7.766785 5.968608 3.164190 21 H 6.471171 6.471876 7.474310 5.300988 2.591750 22 H 6.334282 5.501993 6.997696 4.541240 2.529886 23 H 5.137002 4.748161 7.268309 5.273729 3.077204 24 H 3.175950 2.550495 3.753446 5.274442 5.946636 25 H 4.707225 3.145509 3.444492 5.257720 6.641810 26 H 4.761940 3.763472 2.590183 4.899114 6.274154 16 17 18 19 20 16 H 0.000000 17 H 2.492455 0.000000 18 H 3.069934 1.773832 0.000000 19 H 3.834337 4.887446 4.891490 0.000000 20 H 2.656436 4.429850 4.793341 1.772890 0.000000 21 H 3.168344 4.773275 4.453363 1.773859 1.778045 22 H 3.087462 3.090567 2.552588 2.498998 3.086183 23 H 2.521925 2.540516 3.112645 2.518193 2.505394 24 H 5.069920 5.104097 5.946993 8.882840 7.561873 25 H 6.070098 5.468290 6.050267 9.800148 8.695698 26 H 5.868245 5.965710 6.331298 9.667450 8.422681 21 22 23 24 25 21 H 0.000000 22 H 2.554190 0.000000 23 H 3.091380 1.767493 0.000000 24 H 8.128272 7.671971 7.033695 0.000000 25 H 9.054050 8.195970 7.769983 1.798723 0.000000 26 H 8.654632 8.266065 7.981761 1.787802 1.787961 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429169 1.451530 0.691109 2 7 0 -1.163028 2.342830 -0.028843 3 6 0 -0.302956 3.208564 -0.711655 4 6 0 0.979046 2.831547 -0.397998 5 7 0 0.890044 1.742877 0.480312 6 6 0 2.590939 0.013694 -0.171516 7 6 0 2.036909 0.932035 0.935641 8 6 0 4.359207 -1.758888 -0.717412 9 6 0 3.767947 -0.827861 0.361114 10 6 0 -2.633636 2.286365 -0.133197 11 53 0 -1.555256 -1.629207 -0.026541 12 1 0 -0.879254 0.565603 1.162934 13 1 0 -0.665044 3.999583 -1.346895 14 1 0 1.924264 3.236315 -0.719241 15 1 0 2.929778 0.610632 -1.031901 16 1 0 1.780001 -0.628711 -0.519446 17 1 0 1.688300 0.328320 1.780122 18 1 0 2.812877 1.614777 1.303853 19 1 0 5.213426 -2.324356 -0.323191 20 1 0 3.607414 -2.480037 -1.057783 21 1 0 4.708850 -1.189595 -1.589799 22 1 0 4.558332 -0.161477 0.743483 23 1 0 3.426376 -1.435434 1.212245 24 1 0 -2.926505 1.229869 -0.205475 25 1 0 -3.103256 2.749535 0.740454 26 1 0 -2.945843 2.811092 -1.039500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5621391 0.4260442 0.2554160 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 589.2310618878 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15640. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.708965659 A.U. after 16 cycles Convg = 0.3202D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15640. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060099 -0.001574506 0.003545709 2 7 0.001189948 0.000986211 -0.002003806 3 6 0.002229368 0.001461081 0.000473530 4 6 -0.001734081 -0.000576079 -0.000833798 5 7 0.007133356 -0.000149743 -0.000978347 6 6 -0.001738004 0.002262550 -0.000110815 7 6 -0.001418470 -0.000115856 -0.003682564 8 6 -0.000707429 0.000004016 -0.000610942 9 6 -0.000992750 -0.001291084 0.000207002 10 6 -0.000025794 -0.001326831 0.000325392 11 53 -0.000104500 0.000655007 0.000079886 12 1 -0.008232790 0.002923639 0.003683024 13 1 -0.000109506 -0.000104477 0.000163586 14 1 -0.000005446 -0.000046749 -0.000116996 15 1 0.000171927 0.001109455 -0.000396212 16 1 0.002616211 -0.003970064 -0.000146926 17 1 -0.000734087 -0.000645312 0.000070491 18 1 -0.000162843 0.000242008 -0.000131875 19 1 0.000098990 -0.000050007 -0.000055455 20 1 0.000669382 -0.000461645 0.000757453 21 1 0.000364357 0.000055922 -0.000147600 22 1 0.000157363 0.000041302 -0.000034489 23 1 0.000055863 0.000084179 -0.000039378 24 1 0.000073936 0.000531230 -0.000017662 25 1 -0.000117271 -0.000123306 0.000101922 26 1 0.000262168 0.000079059 -0.000101130 ------------------------------------------------------------------- Cartesian Forces: Max 0.008232790 RMS 0.001725941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005816041 RMS 0.001098676 Search for a local minimum. Step number 30 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 29 30 28 DE= 8.27D-04 DEPred=-1.97D-05 R=-4.19D+01 Trust test=-4.19D+01 RLast= 1.33D+00 DXMaxT set to 6.86D-01 ITU= -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.74942. Iteration 1 RMS(Cart)= 0.10880188 RMS(Int)= 0.01219777 Iteration 2 RMS(Cart)= 0.02468942 RMS(Int)= 0.00153169 Iteration 3 RMS(Cart)= 0.00040829 RMS(Int)= 0.00150591 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00150591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57120 0.00004 -0.00488 0.00000 -0.00543 2.56577 R2 2.58391 -0.00582 -0.01419 0.00000 -0.01695 2.56696 R3 2.07875 -0.00546 -0.00269 0.00000 -0.00602 2.07274 R4 2.64254 0.00009 0.00328 0.00000 0.00380 2.64634 R5 2.78808 0.00011 0.00350 0.00000 0.00350 2.79157 R6 2.59385 0.00253 0.00593 0.00000 0.00681 2.60067 R7 2.03560 0.00000 0.00015 0.00000 0.00015 2.03576 R8 2.64869 0.00017 0.00090 0.00000 0.00089 2.64958 R9 2.03571 -0.00007 0.00008 0.00000 0.00008 2.03579 R10 2.79020 0.00442 0.01135 0.00000 0.01252 2.80273 R11 2.91293 0.00171 0.00429 0.00000 0.00513 2.91806 R12 2.91365 0.00112 0.00446 0.00000 0.00477 2.91842 R13 2.07991 -0.00006 -0.00084 0.00000 -0.00084 2.07907 R14 2.06263 0.00257 0.00930 0.00000 0.01114 2.07377 R15 2.06936 0.00004 0.00073 0.00000 0.00073 2.07009 R16 2.07340 0.00027 -0.00087 0.00000 -0.00087 2.07254 R17 2.91509 0.00040 0.00099 0.00000 0.00095 2.91604 R18 2.07428 -0.00004 -0.00023 0.00000 -0.00023 2.07404 R19 2.07104 0.00077 0.00159 0.00000 0.00201 2.07305 R20 2.07647 -0.00017 -0.00052 0.00000 -0.00052 2.07595 R21 2.08298 -0.00010 -0.00046 0.00000 -0.00046 2.08251 R22 2.07891 0.00002 0.00008 0.00000 0.00008 2.07899 R23 2.07628 -0.00046 -0.00127 0.00000 -0.00127 2.07500 R24 2.06865 -0.00018 -0.00027 0.00000 -0.00027 2.06838 R25 2.06508 0.00007 0.00104 0.00000 0.00104 2.06612 R26 4.88743 0.00058 -0.12024 0.00000 -0.12267 4.76476 R27 6.64579 -0.00212 0.05908 0.00000 0.06055 6.70634 R28 10.07785 -0.00013 -0.08447 0.00000 -0.08424 9.99361 A1 1.87467 0.00284 0.00861 0.00000 0.01038 1.88504 A2 2.13394 -0.00064 0.02257 0.00000 0.02809 2.16203 A3 2.25555 -0.00197 -0.02799 0.00000 -0.03539 2.22016 A4 1.90942 -0.00121 -0.00521 0.00000 -0.00647 1.90296 A5 2.15312 0.00019 0.00791 0.00000 0.00865 2.16176 A6 2.21707 0.00101 -0.00082 0.00000 -0.00016 2.21691 A7 1.86797 -0.00129 -0.00042 0.00000 -0.00039 1.86758 A8 2.13629 0.00082 0.00162 0.00000 0.00161 2.13790 A9 2.27892 0.00048 -0.00122 0.00000 -0.00123 2.27769 A10 1.87259 0.00013 -0.00333 0.00000 -0.00377 1.86881 A11 2.27597 0.00004 0.00270 0.00000 0.00292 2.27889 A12 2.13463 -0.00017 0.00063 0.00000 0.00085 2.13548 A13 1.90008 -0.00047 0.00037 0.00000 0.00027 1.90035 A14 2.19548 -0.00036 -0.01615 0.00000 -0.01912 2.17636 A15 2.17787 0.00091 0.01914 0.00000 0.02229 2.20016 A16 1.92989 0.00149 0.01096 0.00000 0.01217 1.94206 A17 1.92730 -0.00098 -0.01131 0.00000 -0.01304 1.91426 A18 1.88868 0.00026 0.00539 0.00000 0.00698 1.89566 A19 1.90822 0.00000 0.00543 0.00000 0.00631 1.91453 A20 1.93482 -0.00119 -0.01326 0.00000 -0.01601 1.91881 A21 1.87418 0.00036 0.00234 0.00000 0.00310 1.87728 A22 1.96584 -0.00032 -0.00713 0.00000 -0.00780 1.95804 A23 1.86847 0.00090 0.00911 0.00000 0.00991 1.87838 A24 1.88715 -0.00014 -0.00621 0.00000 -0.00658 1.88057 A25 1.91758 -0.00030 0.00136 0.00000 0.00087 1.91844 A26 1.93646 -0.00002 0.00360 0.00000 0.00445 1.94091 A27 1.88536 -0.00009 -0.00045 0.00000 -0.00053 1.88483 A28 1.93703 -0.00004 0.00069 0.00000 0.00075 1.93778 A29 1.92981 -0.00011 0.00421 0.00000 0.00559 1.93540 A30 1.94374 0.00002 -0.00372 0.00000 -0.00441 1.93932 A31 1.88220 -0.00023 0.00072 0.00000 0.00068 1.88288 A32 1.88012 0.00015 0.00207 0.00000 0.00220 1.88232 A33 1.88874 0.00022 -0.00402 0.00000 -0.00489 1.88385 A34 1.96112 -0.00007 -0.00351 0.00000 -0.00363 1.95749 A35 1.91479 -0.00034 0.00054 0.00000 0.00100 1.91578 A36 1.90889 0.00024 -0.00112 0.00000 -0.00151 1.90739 A37 1.90983 0.00045 0.00092 0.00000 0.00069 1.91052 A38 1.90351 -0.00026 0.00215 0.00000 0.00246 1.90597 A39 1.86308 -0.00002 0.00126 0.00000 0.00125 1.86433 A40 1.88299 0.00035 0.00320 0.00000 0.00320 1.88619 A41 1.93368 -0.00029 -0.00473 0.00000 -0.00473 1.92895 A42 1.90186 0.00040 0.00160 0.00000 0.00160 1.90346 A43 1.92303 -0.00015 -0.00112 0.00000 -0.00112 1.92191 A44 1.90817 -0.00017 -0.00192 0.00000 -0.00192 1.90625 A45 1.91363 -0.00013 0.00299 0.00000 0.00299 1.91663 A46 1.13200 -0.00050 -0.14149 0.00000 -0.14583 0.98617 A47 1.54209 -0.00050 -0.11404 0.00000 -0.11836 1.42373 A48 0.45147 -0.00038 0.00928 0.00000 0.00880 0.46027 A49 2.20574 0.00174 0.20575 0.00000 0.20566 2.41140 A50 2.54520 -0.00217 0.09714 0.00000 0.09972 2.64493 A51 2.09328 -0.00042 0.05836 0.00000 0.05911 2.15239 D1 0.00491 0.00016 -0.00573 0.00000 -0.00607 -0.00117 D2 3.06141 0.00003 0.02329 0.00000 0.02283 3.08423 D3 -2.94599 -0.00078 -0.01925 0.00000 -0.01764 -2.96363 D4 0.11051 -0.00091 0.00977 0.00000 0.01126 0.12177 D5 -0.00852 -0.00012 0.00506 0.00000 0.00514 -0.00338 D6 -3.00577 -0.00084 -0.02482 0.00000 -0.02479 -3.03055 D7 2.92465 0.00116 0.02670 0.00000 0.02674 2.95139 D8 -0.07259 0.00045 -0.00318 0.00000 -0.00318 -0.07578 D9 1.35606 -0.00105 -0.21146 0.00000 -0.21066 1.14541 D10 -1.54986 -0.00282 -0.23354 0.00000 -0.23194 -1.78180 D11 0.00064 -0.00012 0.00419 0.00000 0.00467 0.00530 D12 -3.14101 -0.00010 -0.00058 0.00000 -0.00052 -3.14153 D13 -3.05193 0.00006 -0.02646 0.00000 -0.02592 -3.07785 D14 0.08961 0.00009 -0.03123 0.00000 -0.03111 0.05850 D15 -0.67557 0.00025 0.16179 0.00000 0.16190 -0.51367 D16 1.43078 0.00011 0.15959 0.00000 0.15970 1.59048 D17 -2.74557 0.00003 0.16137 0.00000 0.16148 -2.58409 D18 2.36544 -0.00002 0.19604 0.00000 0.19593 2.56138 D19 -1.81139 -0.00015 0.19384 0.00000 0.19374 -1.61765 D20 0.29544 -0.00024 0.19562 0.00000 0.19551 0.49096 D21 -0.00578 0.00006 -0.00101 0.00000 -0.00141 -0.00719 D22 3.13460 0.00021 -0.00034 0.00000 -0.00073 3.13387 D23 3.13587 0.00003 0.00428 0.00000 0.00435 3.14022 D24 -0.00694 0.00019 0.00494 0.00000 0.00503 -0.00191 D25 0.00895 0.00004 -0.00249 0.00000 -0.00229 0.00666 D26 3.00800 0.00061 0.02438 0.00000 0.02388 3.03188 D27 -3.13154 -0.00010 -0.00309 0.00000 -0.00290 -3.13445 D28 -0.13250 0.00047 0.02378 0.00000 0.02326 -0.10924 D29 1.71216 0.00081 -0.22004 0.00000 -0.22121 1.49094 D30 -0.39742 0.00078 -0.22345 0.00000 -0.22414 -0.62157 D31 -2.42489 0.00048 -0.22446 0.00000 -0.22528 -2.65017 D32 -1.26294 0.00012 -0.25290 0.00000 -0.25368 -1.51661 D33 2.91067 0.00008 -0.25631 0.00000 -0.25661 2.65406 D34 0.88320 -0.00021 -0.25732 0.00000 -0.25775 0.62546 D35 -3.12386 -0.00017 -0.00147 0.00000 -0.00133 -3.12519 D36 -1.04261 0.00056 0.00631 0.00000 0.00670 -1.03591 D37 1.04101 0.00024 0.00892 0.00000 0.00941 1.05042 D38 1.04503 -0.00051 -0.00796 0.00000 -0.00857 1.03646 D39 3.12628 0.00022 -0.00017 0.00000 -0.00054 3.12574 D40 -1.07328 -0.00010 0.00244 0.00000 0.00218 -1.07111 D41 -1.00168 -0.00056 -0.00755 0.00000 -0.00903 -1.01071 D42 1.07957 0.00017 0.00024 0.00000 -0.00100 1.07857 D43 -3.11999 -0.00014 0.00284 0.00000 0.00171 -3.11828 D44 -3.13686 -0.00017 0.02139 0.00000 0.02222 -3.11464 D45 -1.00818 0.00012 0.02056 0.00000 0.02134 -0.98684 D46 1.02982 0.00004 0.02175 0.00000 0.02255 1.05237 D47 -1.01129 -0.00042 0.01800 0.00000 0.01802 -0.99326 D48 1.11739 -0.00013 0.01717 0.00000 0.01714 1.13453 D49 -3.12779 -0.00021 0.01836 0.00000 0.01835 -3.10944 D50 1.05161 -0.00070 0.01622 0.00000 0.01607 1.06767 D51 -3.10290 -0.00041 0.01539 0.00000 0.01518 -3.08771 D52 -1.06490 -0.00049 0.01658 0.00000 0.01639 -1.04851 D53 -0.10382 -0.00012 0.12938 0.00000 0.12583 0.02201 D54 2.01532 0.00116 0.13814 0.00000 0.13540 2.15072 D55 -2.18441 0.00070 0.13856 0.00000 0.13578 -2.04863 D56 3.11179 -0.00010 0.03263 0.00000 0.03281 -3.13859 D57 0.98029 0.00005 0.03366 0.00000 0.03350 1.01380 D58 -1.05181 -0.00003 0.03040 0.00000 0.03022 -1.02159 D59 -1.08341 -0.00049 0.03676 0.00000 0.03783 -1.04557 D60 3.06828 -0.00033 0.03780 0.00000 0.03853 3.10681 D61 1.03618 -0.00042 0.03453 0.00000 0.03525 1.07142 D62 1.01721 -0.00028 0.03204 0.00000 0.03247 1.04969 D63 -1.11428 -0.00012 0.03307 0.00000 0.03317 -1.08111 D64 3.13680 -0.00020 0.02981 0.00000 0.02989 -3.11650 D65 0.28818 0.00025 0.01443 0.00000 0.01351 0.30170 D66 2.40889 -0.00001 0.01832 0.00000 0.01829 2.42718 D67 -1.84501 0.00016 0.01903 0.00000 0.01868 -1.82632 D68 0.94775 0.00298 0.25439 0.00000 0.24933 1.19708 D69 1.14349 0.00205 0.21089 0.00000 0.20832 1.35181 D70 0.27926 0.00162 -0.09275 0.00000 -0.09850 0.18076 D71 -2.40050 -0.00033 -0.20912 0.00000 -0.21000 -2.61050 D72 0.00474 0.00256 0.02899 0.00000 0.02563 0.03037 D73 0.42013 0.00074 -0.09425 0.00000 -0.09623 0.32390 Item Value Threshold Converged? Maximum Force 0.005816 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.583179 0.001800 NO RMS Displacement 0.126421 0.001200 NO Predicted change in Energy=-4.384921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879393 0.921763 -0.754058 2 7 0 1.772634 1.700623 -0.091505 3 6 0 1.091911 2.462984 0.865833 4 6 0 -0.239314 2.125563 0.776682 5 7 0 -0.354075 1.168128 -0.241171 6 6 0 -1.752462 -0.863701 0.238519 7 6 0 -1.583161 0.420563 -0.601998 8 6 0 -3.234894 -2.905272 0.683558 9 6 0 -3.025219 -1.637070 -0.170177 10 6 0 3.231050 1.659742 -0.322984 11 53 0 2.320006 -2.122654 -1.335155 12 1 0 1.163024 0.115121 -1.441045 13 1 0 1.595296 3.158810 1.516182 14 1 0 -1.090082 2.476386 1.336750 15 1 0 -1.803489 -0.603605 1.306309 16 1 0 -0.867493 -1.496268 0.093750 17 1 0 -1.515674 0.164691 -1.664999 18 1 0 -2.436592 1.096591 -0.469789 19 1 0 -4.141673 -3.441629 0.375892 20 1 0 -2.385691 -3.591863 0.579235 21 1 0 -3.337495 -2.653337 1.747891 22 1 0 -3.905982 -0.981417 -0.076269 23 1 0 -2.952357 -1.922387 -1.230187 24 1 0 3.496445 0.644120 -0.645134 25 1 0 3.518192 2.385262 -1.090569 26 1 0 3.747703 1.886856 0.613440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357748 0.000000 3 C 2.246013 1.400384 0.000000 4 C 2.245841 2.232098 1.376213 0.000000 5 N 1.358378 2.197463 2.234499 1.402097 0.000000 6 C 3.331628 4.371610 4.421630 3.393366 2.512750 7 C 2.517637 3.627743 3.671788 2.571713 1.483139 8 C 5.800025 6.847651 6.897292 5.855892 5.074133 9 C 4.704736 5.845151 5.902078 4.776528 3.874169 10 C 2.502146 1.477238 2.575733 3.670107 3.619600 11 I 3.417822 4.057551 5.232651 5.390484 4.379127 12 H 1.096845 2.169493 3.292295 3.305562 2.202296 13 H 3.266632 2.177709 1.077276 2.231648 3.294108 14 H 3.266062 3.291940 2.232272 1.077292 2.177861 15 H 3.710756 4.477947 4.240440 3.189907 2.763066 16 H 3.101171 4.150265 4.484535 3.738805 2.734003 17 H 2.671950 3.955748 4.299624 3.381704 2.093678 18 H 3.332736 4.269138 4.012636 2.727728 2.096249 19 H 6.747375 7.851130 7.905372 6.810481 5.998043 20 H 5.728111 6.764020 6.988350 6.110227 5.240043 21 H 6.068214 6.960873 6.824544 5.777530 5.240301 22 H 5.194353 6.280148 6.142507 4.881117 4.154971 23 H 4.795643 6.062041 6.323044 5.270107 4.156983 24 H 2.633992 2.096241 3.372398 4.262878 3.906952 25 H 3.036170 2.124578 3.117754 4.203917 4.146968 26 H 3.320942 2.105356 2.729259 3.997491 4.251060 6 7 8 9 10 6 C 0.000000 7 C 1.544171 0.000000 8 C 2.561968 3.929638 0.000000 9 C 1.544359 2.549482 1.543101 0.000000 10 C 5.614129 4.978961 7.978780 7.073418 0.000000 11 I 4.543831 4.715950 5.961930 5.492212 4.020076 12 H 3.504152 2.887703 5.742682 4.714516 2.812943 13 H 5.387067 4.699710 7.797248 6.869748 2.881914 14 H 3.577854 2.868498 5.830019 4.789166 4.700405 15 H 1.100195 2.176948 2.781080 2.177311 5.755339 16 H 1.097392 2.161131 2.817402 2.178363 5.189617 17 H 2.176474 1.095443 4.230379 2.785599 5.154375 18 H 2.193736 1.096739 4.240566 2.812322 5.697443 19 H 3.517516 4.734847 1.097536 2.191139 8.992745 20 H 2.821336 4.258983 1.097013 2.189025 7.742167 21 H 2.827248 4.248356 1.098546 2.193011 8.126313 22 H 2.179587 2.763592 2.174606 1.102018 7.614055 23 H 2.172018 2.785451 2.169863 1.100153 7.203416 24 H 5.532214 5.084707 7.724930 6.925426 1.098045 25 H 6.332616 5.488401 8.760220 7.735794 1.094539 26 H 6.161001 5.660867 8.469124 7.674932 1.093344 11 12 13 14 15 11 I 0.000000 12 H 2.521400 0.000000 13 H 6.045592 4.265687 0.000000 14 H 6.318144 4.285814 2.776536 0.000000 15 H 5.127187 4.106667 5.074599 3.161681 0.000000 16 H 3.548842 3.012502 5.455125 4.168522 1.772917 17 H 4.478078 2.688501 5.363096 3.812553 3.082497 18 H 5.808409 3.855367 4.944992 2.642065 2.538899 19 H 6.813272 6.640146 8.819232 6.727433 3.793041 20 H 5.288388 5.515129 7.892890 6.251087 3.130061 21 H 6.464836 6.171575 7.626740 5.615511 2.597993 22 H 6.453692 5.362819 7.066926 4.677855 2.544551 23 H 5.277209 4.596984 7.351343 5.422771 3.081054 24 H 3.084668 2.521541 3.822214 5.321776 5.783965 25 H 4.670843 3.289862 3.330323 5.209258 6.557335 26 H 4.680973 3.747068 2.658132 4.926955 6.123577 16 17 18 19 20 16 H 0.000000 17 H 2.504420 0.000000 18 H 3.082623 1.773431 0.000000 19 H 3.818938 4.905777 4.921170 0.000000 20 H 2.632896 4.461526 4.804649 1.774089 0.000000 21 H 3.189969 4.786244 4.448785 1.774962 1.775533 22 H 3.086486 3.090502 2.575284 2.512496 3.091181 23 H 2.506201 2.570800 3.155701 2.510389 2.526315 24 H 4.916418 5.137248 5.952849 8.722195 7.351338 25 H 5.975209 5.531791 6.124173 9.735332 8.565635 26 H 5.745923 5.988345 6.327986 9.523205 8.224114 21 22 23 24 25 21 H 0.000000 22 H 2.538907 0.000000 23 H 3.090561 1.768150 0.000000 24 H 7.956289 7.600126 6.965364 0.000000 25 H 8.969101 8.214724 7.774531 1.797348 0.000000 26 H 8.491193 8.202535 7.924651 1.786485 1.790176 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125384 1.465086 0.572573 2 7 0 -0.768793 2.475168 -0.067146 3 6 0 0.180515 3.351834 -0.606911 4 6 0 1.420833 2.848608 -0.287011 5 7 0 1.211140 1.675899 0.452353 6 6 0 2.573165 -0.341062 -0.172683 7 6 0 2.259149 0.725962 0.898447 8 6 0 4.006491 -2.385308 -0.747411 9 6 0 3.649229 -1.332089 0.322288 10 6 0 -2.236691 2.554124 -0.212991 11 53 0 -1.832429 -1.439925 -0.000502 12 1 0 -0.623489 0.561125 0.943806 13 1 0 -0.095137 4.232989 -1.161983 14 1 0 2.406871 3.216253 -0.517503 15 1 0 2.917544 0.149997 -1.095013 16 1 0 1.648065 -0.881234 -0.410746 17 1 0 1.900407 0.242023 1.813380 18 1 0 3.152943 1.308939 1.151640 19 1 0 4.769596 -3.081029 -0.375621 20 1 0 3.123530 -2.972567 -1.028380 21 1 0 4.399189 -1.909000 -1.656103 22 1 0 4.558156 -0.780830 0.612820 23 1 0 3.284487 -1.843150 1.225678 24 1 0 -2.632650 1.530132 -0.231977 25 1 0 -2.675581 3.112073 0.620125 26 1 0 -2.475476 3.049928 -1.157746 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552641 0.4095317 0.2465050 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 587.7522984793 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709835173 A.U. after 16 cycles Convg = 0.3190D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15634. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000717602 -0.000763577 0.000328047 2 7 0.000273037 0.000420680 -0.000093393 3 6 0.000272985 0.000130675 0.000152769 4 6 -0.000528143 -0.000306817 -0.000495229 5 7 0.001006091 0.000644611 0.000591867 6 6 -0.000290236 0.000503076 -0.000522432 7 6 -0.000250121 -0.000656511 -0.000549524 8 6 -0.000218819 0.000124256 -0.000262500 9 6 0.000134845 -0.000110636 0.000189295 10 6 -0.000023263 -0.000513937 0.000116272 11 53 -0.000105202 0.000208951 0.000331902 12 1 -0.001424557 0.000743586 0.000024235 13 1 -0.000045058 -0.000002980 -0.000005054 14 1 0.000113616 0.000111382 0.000121886 15 1 0.000063257 0.000106436 -0.000081167 16 1 0.000396294 -0.000944207 0.000344477 17 1 -0.000046382 0.000012449 -0.000007600 18 1 -0.000025749 0.000040139 0.000053442 19 1 0.000049565 -0.000007634 0.000037906 20 1 0.000217724 0.000010695 0.000056066 21 1 0.000088302 -0.000039351 0.000037858 22 1 -0.000059705 -0.000029617 -0.000085909 23 1 0.000004994 0.000131849 -0.000064022 24 1 -0.000349488 0.000101432 -0.000111198 25 1 0.000030258 -0.000046254 -0.000021763 26 1 -0.000001848 0.000131305 -0.000086230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424557 RMS 0.000360164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000865807 RMS 0.000227444 Search for a local minimum. Step number 31 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 28 31 ITU= 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00080 0.00182 0.00292 0.00427 Eigenvalues --- 0.00502 0.00634 0.00771 0.00913 0.01184 Eigenvalues --- 0.01254 0.01821 0.02116 0.02496 0.02660 Eigenvalues --- 0.03465 0.03881 0.04175 0.04510 0.04736 Eigenvalues --- 0.04998 0.05222 0.05487 0.05773 0.06641 Eigenvalues --- 0.06870 0.07503 0.07699 0.08219 0.08851 Eigenvalues --- 0.09450 0.10848 0.11401 0.12183 0.12471 Eigenvalues --- 0.15595 0.15873 0.15975 0.16048 0.16225 Eigenvalues --- 0.16497 0.17732 0.19356 0.19682 0.22753 Eigenvalues --- 0.24682 0.26464 0.27455 0.27694 0.28589 Eigenvalues --- 0.32098 0.33582 0.33890 0.35834 0.36350 Eigenvalues --- 0.36802 0.37151 0.37202 0.37217 0.37224 Eigenvalues --- 0.37228 0.37231 0.37235 0.37242 0.37252 Eigenvalues --- 0.37272 0.37627 0.37659 0.38318 0.41886 Eigenvalues --- 0.45742 0.56262 RFO step: Lambda=-2.43847816D-04 EMin= 3.54310318D-04 Quartic linear search produced a step of 1.53216. Iteration 1 RMS(Cart)= 0.08442450 RMS(Int)= 0.00583071 Iteration 2 RMS(Cart)= 0.00568152 RMS(Int)= 0.00289919 Iteration 3 RMS(Cart)= 0.00009080 RMS(Int)= 0.00289893 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00289893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56577 -0.00030 0.00165 -0.00117 0.00154 2.56731 R2 2.56696 -0.00057 0.00304 -0.00249 0.00529 2.57225 R3 2.07274 -0.00086 -0.00372 -0.00892 -0.00620 2.06654 R4 2.64634 0.00004 -0.00089 0.00109 -0.00059 2.64575 R5 2.79157 -0.00031 -0.00179 -0.00188 -0.00368 2.78790 R6 2.60067 0.00048 -0.00168 0.00188 -0.00137 2.59930 R7 2.03576 -0.00003 -0.00008 -0.00011 -0.00019 2.03557 R8 2.64958 -0.00014 -0.00046 -0.00078 -0.00136 2.64822 R9 2.03579 0.00001 -0.00004 -0.00006 -0.00010 2.03569 R10 2.80273 0.00083 -0.00401 0.00239 -0.00433 2.79840 R11 2.91806 0.00001 -0.00093 0.00040 -0.00185 2.91621 R12 2.91842 -0.00012 -0.00181 -0.00042 -0.00261 2.91581 R13 2.07907 -0.00005 0.00043 -0.00002 0.00041 2.07948 R14 2.07377 0.00032 -0.00193 0.00259 -0.00245 2.07132 R15 2.07009 0.00000 -0.00038 -0.00019 -0.00056 2.06953 R16 2.07254 0.00005 0.00044 0.00049 0.00093 2.07347 R17 2.91604 -0.00002 -0.00057 -0.00032 -0.00067 2.91536 R18 2.07404 -0.00005 0.00012 -0.00005 0.00006 2.07411 R19 2.07305 0.00009 -0.00017 0.00060 -0.00038 2.07268 R20 2.07595 0.00002 0.00026 0.00011 0.00038 2.07633 R21 2.08251 0.00003 0.00024 0.00003 0.00027 2.08278 R22 2.07899 0.00002 -0.00004 0.00012 0.00007 2.07906 R23 2.07500 -0.00014 0.00065 -0.00018 0.00047 2.07547 R24 2.06838 0.00000 0.00014 0.00000 0.00014 2.06852 R25 2.06612 -0.00006 -0.00053 -0.00047 -0.00100 2.06512 R26 4.76476 0.00019 0.05787 0.03037 0.09246 4.85721 R27 6.70634 -0.00046 -0.02802 -0.05035 -0.08085 6.62549 R28 9.99361 -0.00017 0.04362 -0.05920 -0.01616 9.97745 A1 1.88504 0.00027 -0.00171 0.00267 -0.00238 1.88266 A2 2.16203 -0.00035 -0.00311 0.01154 -0.00135 2.16067 A3 2.22016 0.00012 0.00300 -0.01461 0.00177 2.22193 A4 1.90296 -0.00003 0.00074 -0.00227 0.00071 1.90366 A5 2.16176 -0.00084 -0.00294 -0.00462 -0.00902 2.15274 A6 2.21691 0.00087 0.00143 0.00604 0.00619 2.22310 A7 1.86758 -0.00022 0.00026 0.00064 0.00089 1.86847 A8 2.13790 0.00014 -0.00085 -0.00037 -0.00121 2.13669 A9 2.27769 0.00008 0.00060 -0.00027 0.00033 2.27802 A10 1.86881 -0.00007 0.00104 -0.00098 0.00065 1.86946 A11 2.27889 -0.00017 -0.00105 -0.00151 -0.00286 2.27603 A12 2.13548 0.00025 0.00001 0.00250 0.00221 2.13769 A13 1.90035 0.00004 -0.00033 -0.00003 0.00014 1.90049 A14 2.17636 -0.00054 0.00372 -0.00771 0.00047 2.17684 A15 2.20016 0.00051 -0.00497 0.00850 -0.00148 2.19869 A16 1.94206 0.00007 -0.00376 -0.00270 -0.00890 1.93316 A17 1.91426 -0.00019 0.00313 -0.00148 0.00520 1.91946 A18 1.89566 0.00028 -0.00032 0.00693 0.00317 1.89883 A19 1.91453 0.00008 -0.00144 0.00007 -0.00323 1.91130 A20 1.91881 -0.00015 0.00258 -0.00045 0.00809 1.92691 A21 1.87728 -0.00010 -0.00003 -0.00230 -0.00406 1.87322 A22 1.95804 0.00019 0.00262 0.00339 0.00597 1.96401 A23 1.87838 -0.00007 -0.00345 -0.00286 -0.00767 1.87072 A24 1.88057 -0.00005 0.00261 0.00140 0.00538 1.88595 A25 1.91844 0.00009 -0.00145 -0.00130 -0.00151 1.91693 A26 1.94091 -0.00020 -0.00054 -0.00062 -0.00240 1.93850 A27 1.88483 0.00003 0.00010 -0.00015 -0.00005 1.88477 A28 1.93778 0.00007 -0.00025 0.00073 0.00049 1.93828 A29 1.93540 -0.00003 -0.00005 0.00198 -0.00060 1.93480 A30 1.93932 0.00003 0.00084 -0.00070 0.00128 1.94061 A31 1.88288 -0.00002 -0.00044 -0.00032 -0.00089 1.88200 A32 1.88232 -0.00001 -0.00086 0.00011 -0.00099 1.88132 A33 1.88385 -0.00004 0.00073 -0.00191 0.00063 1.88448 A34 1.95749 -0.00017 0.00162 -0.00018 0.00187 1.95936 A35 1.91578 0.00008 0.00043 -0.00031 -0.00100 1.91478 A36 1.90739 0.00000 -0.00002 -0.00003 0.00080 1.90819 A37 1.91052 0.00005 -0.00083 0.00077 0.00037 1.91088 A38 1.90597 0.00012 -0.00063 0.00069 -0.00064 1.90533 A39 1.86433 -0.00007 -0.00067 -0.00097 -0.00157 1.86276 A40 1.88619 -0.00048 -0.00164 -0.00529 -0.00693 1.87926 A41 1.92895 0.00007 0.00242 0.00095 0.00337 1.93232 A42 1.90346 0.00016 -0.00082 0.00179 0.00097 1.90444 A43 1.92191 0.00005 0.00057 -0.00040 0.00018 1.92209 A44 1.90625 0.00025 0.00098 0.00355 0.00453 1.91078 A45 1.91663 -0.00006 -0.00153 -0.00059 -0.00212 1.91450 A46 0.98617 0.00021 0.06584 0.02291 0.09585 1.08202 A47 1.42373 -0.00002 0.05181 0.01826 0.07634 1.50008 A48 0.46027 -0.00019 -0.00549 0.00325 -0.00055 0.45972 A49 2.41140 -0.00053 -0.10555 -0.06306 -0.16303 2.24837 A50 2.64493 -0.00066 -0.04580 -0.02117 -0.07170 2.57323 A51 2.15239 -0.00009 -0.02874 -0.00847 -0.03864 2.11375 D1 -0.00117 0.00002 0.00241 0.00194 0.00491 0.00374 D2 3.08423 0.00001 -0.01264 -0.01326 -0.02494 3.05930 D3 -2.96363 -0.00024 0.01234 0.00599 0.01527 -2.94836 D4 0.12177 -0.00025 -0.00272 -0.00921 -0.01458 0.10720 D5 -0.00338 0.00002 -0.00247 -0.00090 -0.00348 -0.00686 D6 -3.03055 -0.00013 0.01277 -0.00848 0.00415 -3.02640 D7 2.95139 0.00023 -0.01362 -0.00157 -0.01475 2.93664 D8 -0.07578 0.00008 0.00162 -0.00915 -0.00711 -0.08289 D9 1.14541 -0.00011 0.10957 0.00877 0.11732 1.26272 D10 -1.78180 -0.00042 0.12209 0.01104 0.13027 -1.65153 D11 0.00530 -0.00005 -0.00142 -0.00224 -0.00445 0.00085 D12 -3.14153 -0.00003 0.00038 -0.00286 -0.00260 3.13905 D13 -3.07785 0.00003 0.01438 0.01402 0.02756 -3.05029 D14 0.05850 0.00005 0.01618 0.01339 0.02941 0.08791 D15 -0.51367 0.00013 -0.08272 -0.03708 -0.12000 -0.63368 D16 1.59048 -0.00006 -0.08159 -0.04031 -0.12212 1.46836 D17 -2.58409 0.00001 -0.08250 -0.03930 -0.12201 -2.70610 D18 2.56138 0.00008 -0.10060 -0.05544 -0.15583 2.40554 D19 -1.61765 -0.00012 -0.09947 -0.05868 -0.15795 -1.77560 D20 0.49096 -0.00004 -0.10038 -0.05766 -0.15784 0.33312 D21 -0.00719 0.00006 -0.00010 0.00164 0.00224 -0.00495 D22 3.13387 0.00002 -0.00041 -0.00108 -0.00093 3.13294 D23 3.14022 0.00003 -0.00208 0.00234 0.00019 3.14041 D24 -0.00191 -0.00001 -0.00240 -0.00038 -0.00298 -0.00488 D25 0.00666 -0.00005 0.00158 -0.00050 0.00071 0.00738 D26 3.03188 0.00001 -0.01326 0.00586 -0.00688 3.02500 D27 -3.13445 -0.00001 0.00186 0.00195 0.00357 -3.13087 D28 -0.10924 0.00005 -0.01297 0.00831 -0.00402 -0.11326 D29 1.49094 0.00030 0.11093 0.04516 0.15809 1.64903 D30 -0.62157 0.00011 0.11341 0.04660 0.16143 -0.46014 D31 -2.65017 0.00014 0.11373 0.04753 0.16270 -2.48747 D32 -1.51661 0.00018 0.12837 0.03711 0.16689 -1.34973 D33 2.65406 -0.00001 0.13086 0.03855 0.17023 2.82429 D34 0.62546 0.00002 0.13117 0.03947 0.17150 0.79695 D35 -3.12519 -0.00003 0.00097 0.01047 0.01140 -3.11379 D36 -1.03591 0.00007 -0.00265 0.00819 0.00458 -1.03133 D37 1.05042 0.00004 -0.00381 0.00677 0.00201 1.05244 D38 1.03646 -0.00005 0.00314 0.01317 0.01782 1.05428 D39 3.12574 0.00005 -0.00048 0.01089 0.01100 3.13674 D40 -1.07111 0.00002 -0.00164 0.00946 0.00843 -1.06267 D41 -1.01071 0.00001 0.00160 0.01278 0.01793 -0.99278 D42 1.07857 0.00011 -0.00202 0.01050 0.01111 1.08968 D43 -3.11828 0.00008 -0.00319 0.00907 0.00854 -3.10974 D44 -3.11464 0.00013 -0.00967 -0.01306 -0.02438 -3.13902 D45 -0.98684 0.00013 -0.00933 -0.01242 -0.02335 -1.01019 D46 1.05237 0.00009 -0.00992 -0.01378 -0.02536 1.02701 D47 -0.99326 -0.00001 -0.00918 -0.01666 -0.02583 -1.01910 D48 1.13453 0.00000 -0.00885 -0.01602 -0.02480 1.10973 D49 -3.10944 -0.00005 -0.00943 -0.01738 -0.02681 -3.13625 D50 1.06767 -0.00017 -0.00854 -0.01969 -0.02791 1.03976 D51 -3.08771 -0.00016 -0.00821 -0.01906 -0.02688 -3.11459 D52 -1.04851 -0.00021 -0.00879 -0.02042 -0.02889 -1.07739 D53 0.02201 -0.00010 -0.07173 -0.03656 -0.10107 -0.07906 D54 2.15072 0.00007 -0.07496 -0.03575 -0.10496 2.04576 D55 -2.04863 0.00002 -0.07526 -0.03729 -0.10670 -2.15533 D56 -3.13859 0.00002 -0.01644 -0.01461 -0.03163 3.11297 D57 1.01380 -0.00001 -0.01749 -0.01463 -0.03187 0.98192 D58 -1.02159 -0.00002 -0.01584 -0.01429 -0.02982 -1.05142 D59 -1.04557 0.00001 -0.01719 -0.01322 -0.03281 -1.07838 D60 3.10681 -0.00001 -0.01824 -0.01324 -0.03306 3.07376 D61 1.07142 -0.00002 -0.01660 -0.01290 -0.03101 1.04042 D62 1.04969 -0.00004 -0.01574 -0.01477 -0.03156 1.01813 D63 -1.08111 -0.00007 -0.01679 -0.01478 -0.03181 -1.11292 D64 -3.11650 -0.00007 -0.01515 -0.01445 -0.02976 3.13693 D65 0.30170 -0.00004 -0.00879 0.00914 0.00173 0.30343 D66 2.42718 0.00001 -0.00942 0.01105 0.00140 2.42858 D67 -1.82632 -0.00003 -0.01028 0.01002 0.00010 -1.82622 D68 1.19708 0.00044 -0.13809 -0.00739 -0.13363 1.06344 D69 1.35181 0.00050 -0.11197 0.01808 -0.08753 1.26428 D70 0.18076 -0.00024 0.03869 0.00191 0.05202 0.23278 D71 -2.61050 0.00004 0.10578 0.06018 0.16675 -2.44375 D72 0.03037 0.00002 -0.02001 -0.04168 -0.05524 -0.02487 D73 0.32390 0.00029 0.04525 0.01029 0.05943 0.38333 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.355645 0.001800 NO RMS Displacement 0.085421 0.001200 NO Predicted change in Energy=-3.184752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895024 0.975123 -0.814552 2 7 0 1.783207 1.729716 -0.116406 3 6 0 1.110184 2.385004 0.921780 4 6 0 -0.211723 2.012930 0.843726 5 7 0 -0.330656 1.139682 -0.245839 6 6 0 -1.771447 -0.856048 0.270659 7 6 0 -1.544751 0.380781 -0.623942 8 6 0 -3.283665 -2.881011 0.691694 9 6 0 -3.022245 -1.637379 -0.183006 10 6 0 3.234622 1.725826 -0.380733 11 53 0 2.265729 -2.073110 -1.209692 12 1 0 1.184173 0.231721 -1.562638 13 1 0 1.613051 3.040759 1.612735 14 1 0 -1.052107 2.288187 1.458898 15 1 0 -1.892935 -0.544548 1.319048 16 1 0 -0.882592 -1.495503 0.221003 17 1 0 -1.419236 0.067734 -1.665859 18 1 0 -2.401693 1.064381 -0.576378 19 1 0 -4.192906 -3.405083 0.370308 20 1 0 -2.447512 -3.587740 0.625501 21 1 0 -3.410999 -2.604370 1.747391 22 1 0 -3.903767 -0.976397 -0.155127 23 1 0 -2.895361 -1.952048 -1.229575 24 1 0 3.521387 0.700935 -0.652050 25 1 0 3.481676 2.414198 -1.195155 26 1 0 3.764541 2.024261 0.527211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358561 0.000000 3 C 2.246978 1.400069 0.000000 4 C 2.247625 2.231997 1.375488 0.000000 5 N 1.361178 2.198480 2.233872 1.401378 0.000000 6 C 3.411882 4.412659 4.385450 3.315446 2.515072 7 C 2.518347 3.626640 3.668084 2.568058 1.480850 8 C 5.882175 6.898189 6.862197 5.780190 5.075943 9 C 4.750685 5.868060 5.871718 4.719954 3.867901 10 C 2.495090 1.475293 2.577653 3.668654 3.615657 11 I 3.365515 3.986174 5.074765 5.200963 4.241728 12 H 1.093565 2.166660 3.288530 3.303303 2.202965 13 H 3.267130 2.176630 1.077176 2.231055 3.293386 14 H 3.268644 3.291273 2.230105 1.077241 2.178459 15 H 3.825489 4.554868 4.214121 3.097273 2.779607 16 H 3.215010 4.197901 4.418210 3.625873 2.732540 17 H 2.627523 3.926656 4.296927 3.397042 2.085793 18 H 3.306514 4.262351 4.040025 2.777123 2.098599 19 H 6.817413 7.894110 7.870958 6.740089 5.995956 20 H 5.836610 6.835550 6.958351 6.034391 5.252507 21 H 6.157772 7.016966 6.783552 5.689590 5.242080 22 H 5.222228 6.298112 6.131757 4.854377 4.153690 23 H 4.807036 6.056693 6.283529 5.217427 4.135727 24 H 2.645632 2.089635 3.335705 4.230223 3.898172 25 H 2.984387 2.125326 3.179032 4.237835 4.130311 26 H 3.336937 2.103968 2.707662 3.988857 4.260367 6 7 8 9 10 6 C 0.000000 7 C 1.543194 0.000000 8 C 2.562137 3.923519 0.000000 9 C 1.542979 2.539760 1.542744 0.000000 10 C 5.670195 4.970986 8.053639 7.106238 0.000000 11 I 4.468944 4.569950 5.921464 5.404314 4.007224 12 H 3.644160 2.889704 5.893444 4.805295 2.798855 13 H 5.333019 4.695733 7.739089 6.826098 2.886600 14 H 3.437379 2.866900 5.682346 4.689068 4.698568 15 H 1.100414 2.180063 2.790476 2.173887 5.859667 16 H 1.096098 2.161673 2.811819 2.182078 5.262177 17 H 2.174288 1.095146 4.210611 2.770541 5.104822 18 H 2.191513 1.097233 4.236979 2.799880 5.678366 19 H 3.517239 4.725889 1.097570 2.191205 9.058612 20 H 2.836391 4.257375 1.096813 2.188129 7.844306 21 H 2.815226 4.244671 1.098745 2.193772 8.212417 22 H 2.177744 2.761644 2.174669 1.102159 7.636066 23 H 2.171429 2.762794 2.169107 1.100192 7.198888 24 H 5.593718 5.076322 7.806710 6.964685 1.098293 25 H 6.359121 5.452159 8.795980 7.729211 1.094611 26 H 6.245731 5.675804 8.588710 7.744189 1.092813 11 12 13 14 15 11 I 0.000000 12 H 2.570327 0.000000 13 H 5.877392 4.261176 0.000000 14 H 6.095106 4.284819 2.773643 0.000000 15 H 5.101520 4.286642 5.023208 2.958199 0.000000 16 H 3.506058 3.230510 5.361234 3.984650 1.769409 17 H 4.286055 2.610609 5.364962 3.850883 3.083658 18 H 5.659484 3.811097 4.981612 2.731562 2.537741 19 H 6.781188 6.773152 8.763654 6.592645 3.791125 20 H 5.279837 5.706608 7.835802 6.096575 3.170107 21 H 6.422758 6.333664 7.558220 5.439183 2.594390 22 H 6.354334 5.415512 7.049692 4.625424 2.530440 23 H 5.162548 4.639222 7.302919 5.348370 3.079187 24 H 3.095637 2.551843 3.774357 5.281318 5.895027 25 H 4.649158 3.190105 3.430537 5.255004 6.630372 26 H 4.695926 3.773455 2.615442 4.913023 6.263610 16 17 18 19 20 16 H 0.000000 17 H 2.508375 0.000000 18 H 3.081637 1.773555 0.000000 19 H 3.824521 4.888729 4.907215 0.000000 20 H 2.643870 4.435107 4.805085 1.773382 0.000000 21 H 3.154724 4.770486 4.458512 1.774507 1.775939 22 H 3.088436 3.089566 2.568745 2.501639 3.090173 23 H 2.522667 2.539450 3.125574 2.520825 2.513437 24 H 4.998160 5.083159 5.934703 8.798575 7.460069 25 H 6.028110 5.454025 6.067860 9.757761 8.630951 26 H 5.837667 5.958951 6.337327 9.634487 8.372205 21 22 23 24 25 21 H 0.000000 22 H 2.551997 0.000000 23 H 3.090911 1.767262 0.000000 24 H 8.046138 7.628453 6.967533 0.000000 25 H 9.019621 8.192836 7.728641 1.797723 0.000000 26 H 8.625627 8.262716 7.953089 1.789126 1.788465 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361070 1.454421 0.658798 2 7 0 -1.113990 2.354074 -0.026348 3 6 0 -0.266177 3.249510 -0.689371 4 6 0 1.024536 2.876248 -0.394922 5 7 0 0.948638 1.760841 0.450044 6 6 0 2.591308 -0.037499 -0.177009 7 6 0 2.091002 0.937935 0.909117 8 6 0 4.283663 -1.887461 -0.704381 9 6 0 3.753675 -0.900677 0.356482 10 6 0 -2.584399 2.277620 -0.118780 11 53 0 -1.591417 -1.603403 -0.021384 12 1 0 -0.764602 0.547408 1.117462 13 1 0 -0.639960 4.053534 -1.301041 14 1 0 1.963259 3.299516 -0.711293 15 1 0 2.926882 0.524674 -1.061465 16 1 0 1.756203 -0.673707 -0.492078 17 1 0 1.753074 0.375846 1.786161 18 1 0 2.891842 1.616234 1.229255 19 1 0 5.127762 -2.470320 -0.313956 20 1 0 3.500274 -2.592681 -1.007637 21 1 0 4.628762 -1.357220 -1.602708 22 1 0 4.575378 -0.249047 0.695507 23 1 0 3.413467 -1.465496 1.237198 24 1 0 -2.860139 1.216056 -0.176190 25 1 0 -3.051923 2.741477 0.755538 26 1 0 -2.912977 2.789109 -1.026885 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5603819 0.4257729 0.2542670 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 588.9412218109 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3466 LenP2D= 15643. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709759530 A.U. after 14 cycles Convg = 0.3829D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3466 LenP2D= 15643. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123134 -0.001175055 0.002258805 2 7 0.000098921 0.000679172 -0.000751534 3 6 0.000933602 0.000516070 -0.000008448 4 6 -0.000400222 -0.000414016 -0.000339870 5 7 0.002528425 0.000062070 -0.000788118 6 6 -0.000319981 0.001083491 0.000044434 7 6 -0.000475184 -0.000180567 -0.001105123 8 6 -0.000361233 -0.000170783 -0.000140987 9 6 -0.000574387 -0.000801758 0.000151896 10 6 0.000051544 -0.000444562 0.000148172 11 53 -0.000134533 -0.000012877 0.000067897 12 1 -0.002958749 0.001686292 0.000764933 13 1 -0.000080432 0.000009269 0.000090134 14 1 -0.000027991 0.000004263 -0.000098237 15 1 0.000005990 0.000558998 -0.000087260 16 1 0.000759941 -0.001302741 -0.000509900 17 1 -0.000307214 -0.000247273 -0.000013999 18 1 -0.000017567 0.000004318 0.000088324 19 1 0.000043582 0.000015427 -0.000059792 20 1 0.000401351 0.000136587 0.000221911 21 1 0.000082275 0.000024663 -0.000054387 22 1 0.000016931 -0.000074865 0.000021024 23 1 0.000087673 -0.000009807 -0.000006098 24 1 0.000476098 0.000051509 0.000019878 25 1 -0.000067638 -0.000003680 0.000092262 26 1 0.000115665 0.000005856 -0.000005918 ------------------------------------------------------------------- Cartesian Forces: Max 0.002958749 RMS 0.000679909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002148842 RMS 0.000419836 Search for a local minimum. Step number 32 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= 7.56D-05 DEPred=-3.18D-05 R=-2.38D+00 Trust test=-2.38D+00 RLast= 7.01D-01 DXMaxT set to 3.43D-01 ITU= -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00042 0.00102 0.00211 0.00296 0.00435 Eigenvalues --- 0.00503 0.00665 0.00788 0.00951 0.01230 Eigenvalues --- 0.01372 0.01643 0.02010 0.02426 0.02521 Eigenvalues --- 0.03462 0.03850 0.04161 0.04516 0.04716 Eigenvalues --- 0.04994 0.05188 0.05474 0.05708 0.06815 Eigenvalues --- 0.06880 0.07534 0.07718 0.08215 0.08816 Eigenvalues --- 0.09507 0.10766 0.11411 0.12241 0.12462 Eigenvalues --- 0.15503 0.15882 0.15940 0.16013 0.16228 Eigenvalues --- 0.16470 0.17733 0.19214 0.19748 0.22715 Eigenvalues --- 0.24212 0.26495 0.27551 0.27738 0.28470 Eigenvalues --- 0.32115 0.33502 0.33838 0.35262 0.36195 Eigenvalues --- 0.36832 0.37070 0.37203 0.37209 0.37220 Eigenvalues --- 0.37228 0.37231 0.37235 0.37242 0.37253 Eigenvalues --- 0.37261 0.37275 0.37793 0.38239 0.42915 Eigenvalues --- 0.45315 0.56221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-6.97718561D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.41235 0.58765 Iteration 1 RMS(Cart)= 0.06253655 RMS(Int)= 0.00276347 Iteration 2 RMS(Cart)= 0.00298283 RMS(Int)= 0.00083017 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00083012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56731 0.00043 -0.00090 -0.00208 -0.00328 2.56402 R2 2.57225 -0.00215 -0.00311 -0.00312 -0.00770 2.56456 R3 2.06654 -0.00175 0.00364 -0.01271 -0.01072 2.05582 R4 2.64575 -0.00017 0.00035 0.00069 0.00137 2.64712 R5 2.78790 0.00052 0.00216 -0.00073 0.00143 2.78933 R6 2.59930 0.00079 0.00081 0.00207 0.00339 2.60269 R7 2.03557 0.00003 0.00011 0.00001 0.00012 2.03569 R8 2.64822 -0.00011 0.00080 -0.00079 -0.00003 2.64819 R9 2.03569 -0.00003 0.00006 0.00004 0.00009 2.03578 R10 2.79840 0.00167 0.00254 0.00542 0.00853 2.80693 R11 2.91621 0.00039 0.00108 -0.00030 0.00134 2.91755 R12 2.91581 0.00081 0.00153 -0.00019 0.00169 2.91750 R13 2.07948 0.00007 -0.00024 0.00033 0.00009 2.07957 R14 2.07132 0.00075 0.00144 0.00238 0.00522 2.07655 R15 2.06953 0.00005 0.00033 0.00016 0.00049 2.07002 R16 2.07347 0.00002 -0.00055 0.00066 0.00012 2.07359 R17 2.91536 0.00003 0.00040 -0.00122 -0.00026 2.91510 R18 2.07411 -0.00003 -0.00004 -0.00004 -0.00008 2.07403 R19 2.07268 0.00012 0.00022 0.00214 0.00218 2.07486 R20 2.07633 -0.00006 -0.00022 0.00011 -0.00011 2.07622 R21 2.08278 -0.00006 -0.00016 0.00015 -0.00001 2.08277 R22 2.07906 0.00002 -0.00004 0.00029 0.00024 2.07931 R23 2.07547 0.00007 -0.00028 -0.00019 -0.00047 2.07500 R24 2.06852 -0.00009 -0.00008 -0.00014 -0.00022 2.06829 R25 2.06512 0.00006 0.00059 0.00009 0.00068 2.06580 R26 4.85721 0.00042 -0.05433 0.03457 -0.02101 4.83620 R27 6.62549 -0.00076 0.04751 -0.14959 -0.10062 6.52487 R28 9.97745 -0.00016 0.00950 -0.22112 -0.21224 9.76521 A1 1.88266 0.00101 0.00140 0.00484 0.00714 1.88980 A2 2.16067 0.00000 0.00079 0.01269 0.01669 2.17736 A3 2.22193 -0.00089 -0.00104 -0.01342 -0.01901 2.20292 A4 1.90366 -0.00054 -0.00042 -0.00364 -0.00470 1.89896 A5 2.15274 0.00063 0.00530 -0.00359 0.00218 2.15492 A6 2.22310 -0.00010 -0.00364 0.00543 0.00224 2.22534 A7 1.86847 -0.00045 -0.00052 0.00102 0.00052 1.86899 A8 2.13669 0.00035 0.00071 0.00026 0.00097 2.13765 A9 2.27802 0.00010 -0.00020 -0.00128 -0.00149 2.27653 A10 1.86946 0.00023 -0.00038 -0.00059 -0.00127 1.86819 A11 2.27603 -0.00004 0.00168 -0.00210 -0.00026 2.27577 A12 2.13769 -0.00019 -0.00130 0.00269 0.00154 2.13923 A13 1.90049 -0.00025 -0.00008 -0.00165 -0.00169 1.89881 A14 2.17684 0.00021 -0.00028 -0.00317 -0.00566 2.17117 A15 2.19869 0.00007 0.00087 0.00631 0.00919 2.20788 A16 1.93316 0.00086 0.00523 0.00182 0.00752 1.94068 A17 1.91946 -0.00048 -0.00305 -0.00469 -0.00817 1.91129 A18 1.89883 -0.00008 -0.00186 0.00991 0.00808 1.90692 A19 1.91130 -0.00006 0.00190 0.00511 0.00679 1.91809 A20 1.92691 -0.00053 -0.00476 -0.01396 -0.01866 1.90825 A21 1.87322 0.00025 0.00239 0.00175 0.00426 1.87748 A22 1.96401 -0.00021 -0.00351 0.00341 -0.00010 1.96391 A23 1.87072 0.00036 0.00451 0.00007 0.00471 1.87542 A24 1.88595 0.00004 -0.00316 -0.00266 -0.00595 1.88000 A25 1.91693 -0.00004 0.00089 -0.00093 -0.00040 1.91653 A26 1.93850 -0.00011 0.00141 -0.00034 0.00143 1.93993 A27 1.88477 -0.00001 0.00003 0.00034 0.00038 1.88515 A28 1.93828 -0.00002 -0.00029 -0.00043 -0.00085 1.93743 A29 1.93480 -0.00024 0.00035 0.00592 0.00693 1.94173 A30 1.94061 0.00006 -0.00075 -0.00195 -0.00289 1.93772 A31 1.88200 0.00000 0.00052 0.00118 0.00149 1.88349 A32 1.88132 0.00004 0.00058 0.00082 0.00147 1.88279 A33 1.88448 0.00016 -0.00037 -0.00573 -0.00634 1.87815 A34 1.95936 0.00013 -0.00110 -0.00186 -0.00248 1.95689 A35 1.91478 -0.00007 0.00059 0.00276 0.00325 1.91803 A36 1.90819 -0.00001 -0.00047 -0.00269 -0.00334 1.90485 A37 1.91088 0.00003 -0.00022 0.00128 0.00064 1.91153 A38 1.90533 -0.00013 0.00038 0.00112 0.00162 1.90695 A39 1.86276 0.00004 0.00092 -0.00057 0.00043 1.86319 A40 1.87926 0.00074 0.00407 -0.00313 0.00094 1.88020 A41 1.93232 -0.00022 -0.00198 -0.00092 -0.00289 1.92942 A42 1.90444 0.00003 -0.00057 0.00333 0.00276 1.90719 A43 1.92209 -0.00016 -0.00011 0.00238 0.00227 1.92436 A44 1.91078 -0.00031 -0.00266 -0.00072 -0.00339 1.90739 A45 1.91450 -0.00006 0.00125 -0.00095 0.00030 1.91481 A46 1.08202 -0.00011 -0.05632 0.01635 -0.04332 1.03870 A47 1.50008 0.00000 -0.04486 0.02274 -0.02378 1.47630 A48 0.45972 -0.00010 0.00032 0.01217 0.01329 0.47301 A49 2.24837 0.00032 0.09581 -0.05592 0.03891 2.28728 A50 2.57323 -0.00061 0.04214 0.01298 0.05580 2.62902 A51 2.11375 0.00009 0.02271 0.00952 0.03175 2.14551 D1 0.00374 0.00008 -0.00288 0.00361 0.00056 0.00430 D2 3.05930 0.00003 0.01465 -0.01695 -0.00257 3.05673 D3 -2.94836 -0.00048 -0.00897 -0.01609 -0.02447 -2.97284 D4 0.10720 -0.00054 0.00857 -0.03665 -0.02761 0.07959 D5 -0.00686 -0.00009 0.00205 -0.00301 -0.00090 -0.00777 D6 -3.02640 -0.00027 -0.00244 -0.01610 -0.01834 -3.04473 D7 2.93664 0.00063 0.00867 0.02136 0.02967 2.96632 D8 -0.08289 0.00045 0.00418 0.00827 0.01224 -0.07065 D9 1.26272 -0.00023 -0.06894 0.01496 -0.05342 1.20930 D10 -1.65153 -0.00114 -0.07655 -0.01153 -0.08686 -1.73839 D11 0.00085 -0.00004 0.00262 -0.00282 0.00000 0.00085 D12 3.13905 -0.00001 0.00153 -0.00299 -0.00141 3.13763 D13 -3.05029 -0.00003 -0.01619 0.01940 0.00332 -3.04697 D14 0.08791 0.00000 -0.01728 0.01922 0.00191 0.08981 D15 -0.63368 0.00000 0.07052 0.03318 0.10375 -0.52993 D16 1.46836 0.00013 0.07176 0.03359 0.10540 1.57376 D17 -2.70610 -0.00007 0.07170 0.03399 0.10573 -2.60037 D18 2.40554 -0.00008 0.09158 0.00813 0.09966 2.50521 D19 -1.77560 0.00005 0.09282 0.00854 0.10131 -1.67429 D20 0.33312 -0.00015 0.09275 0.00894 0.10165 0.43477 D21 -0.00495 -0.00002 -0.00132 0.00094 -0.00053 -0.00548 D22 3.13294 0.00011 0.00054 -0.00001 0.00035 3.13329 D23 3.14041 -0.00005 -0.00011 0.00113 0.00104 3.14145 D24 -0.00488 0.00008 0.00175 0.00018 0.00192 -0.00296 D25 0.00738 0.00007 -0.00042 0.00124 0.00087 0.00825 D26 3.02500 0.00026 0.00404 0.01368 0.01744 3.04243 D27 -3.13087 -0.00005 -0.00210 0.00211 0.00008 -3.13080 D28 -0.11326 0.00014 0.00236 0.01456 0.01664 -0.09661 D29 1.64903 0.00035 -0.09290 -0.00932 -0.10292 1.54612 D30 -0.46014 0.00029 -0.09486 -0.01028 -0.10551 -0.56565 D31 -2.48747 0.00010 -0.09561 -0.00938 -0.10536 -2.59283 D32 -1.34973 0.00016 -0.09807 -0.02392 -0.12245 -1.47217 D33 2.82429 0.00010 -0.10003 -0.02488 -0.12504 2.69925 D34 0.79695 -0.00009 -0.10078 -0.02398 -0.12488 0.67207 D35 -3.11379 -0.00002 -0.00670 0.01524 0.00826 -3.10553 D36 -1.03133 0.00027 -0.00269 0.01690 0.01386 -1.01747 D37 1.05244 0.00016 -0.00118 0.01651 0.01498 1.06742 D38 1.05428 -0.00020 -0.01047 0.01075 0.00028 1.05456 D39 3.13674 0.00009 -0.00646 0.01241 0.00588 -3.14056 D40 -1.06267 -0.00001 -0.00495 0.01203 0.00700 -1.05568 D41 -0.99278 -0.00018 -0.01054 0.00552 -0.00489 -0.99767 D42 1.08968 0.00010 -0.00653 0.00718 0.00071 1.09039 D43 -3.10974 0.00000 -0.00502 0.00680 0.00183 -3.10791 D44 -3.13902 -0.00007 0.01433 -0.01599 -0.00099 -3.14001 D45 -1.01019 0.00001 0.01372 -0.01366 0.00044 -1.00975 D46 1.02701 0.00001 0.01490 -0.01432 0.00088 1.02789 D47 -1.01910 -0.00015 0.01518 -0.01730 -0.00179 -1.02088 D48 1.10973 -0.00007 0.01458 -0.01497 -0.00036 1.10937 D49 -3.13625 -0.00006 0.01576 -0.01562 0.00009 -3.13617 D50 1.03976 -0.00020 0.01640 -0.02039 -0.00366 1.03610 D51 -3.11459 -0.00012 0.01580 -0.01807 -0.00223 -3.11682 D52 -1.07739 -0.00011 0.01698 -0.01872 -0.00179 -1.07918 D53 -0.07906 -0.00009 0.05939 0.04143 0.10035 0.02130 D54 2.04576 0.00060 0.06168 0.04130 0.10306 2.14882 D55 -2.15533 0.00038 0.06270 0.04062 0.10323 -2.05210 D56 3.11297 0.00003 0.01859 -0.00695 0.01148 3.12445 D57 0.98192 0.00001 0.01873 -0.01012 0.00857 0.99049 D58 -1.05142 0.00001 0.01753 -0.01079 0.00676 -1.04466 D59 -1.07838 -0.00014 0.01928 -0.00183 0.01742 -1.06097 D60 3.07376 -0.00016 0.01943 -0.00500 0.01450 3.08826 D61 1.04042 -0.00016 0.01822 -0.00568 0.01269 1.05311 D62 1.01813 -0.00005 0.01855 -0.00639 0.01212 1.03024 D63 -1.11292 -0.00007 0.01869 -0.00956 0.00920 -1.10372 D64 3.13693 -0.00007 0.01749 -0.01024 0.00739 -3.13887 D65 0.30343 0.00011 -0.00102 0.02612 0.02500 0.32843 D66 2.42858 -0.00006 -0.00082 0.02998 0.02922 2.45780 D67 -1.82622 0.00007 -0.00006 0.02859 0.02843 -1.79779 D68 1.06344 0.00097 0.07853 0.02855 0.10349 1.16694 D69 1.26428 0.00048 0.05144 0.04348 0.09348 1.35776 D70 0.23278 0.00082 -0.03057 -0.07129 -0.10495 0.12783 D71 -2.44375 -0.00029 -0.09799 -0.04601 -0.14265 -2.58640 D72 -0.02487 0.00111 0.03246 -0.06607 -0.03428 -0.05916 D73 0.38333 0.00013 -0.03492 -0.04121 -0.07554 0.30779 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.276622 0.001800 NO RMS Displacement 0.064339 0.001200 NO Predicted change in Energy=-2.051836D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877724 0.946568 -0.767805 2 7 0 1.778545 1.722514 -0.114048 3 6 0 1.109832 2.454720 0.875356 4 6 0 -0.220459 2.104363 0.808403 5 7 0 -0.346879 1.167894 -0.226423 6 6 0 -1.766341 -0.856164 0.258566 7 6 0 -1.574802 0.417027 -0.593451 8 6 0 -3.235062 -2.915440 0.657423 9 6 0 -3.021856 -1.639059 -0.182237 10 6 0 3.232298 1.668669 -0.363902 11 53 0 2.256430 -2.109891 -1.151411 12 1 0 1.133639 0.166101 -1.481169 13 1 0 1.619313 3.141693 1.530291 14 1 0 -1.059826 2.434569 1.397453 15 1 0 -1.851498 -0.578652 1.320049 16 1 0 -0.881308 -1.498984 0.153699 17 1 0 -1.490491 0.146414 -1.651549 18 1 0 -2.427960 1.098419 -0.484447 19 1 0 -4.140890 -3.448046 0.340601 20 1 0 -2.385849 -3.604166 0.557303 21 1 0 -3.342141 -2.672557 1.723565 22 1 0 -3.912332 -0.994235 -0.104796 23 1 0 -2.921215 -1.914820 -1.242677 24 1 0 3.481138 0.644062 -0.670431 25 1 0 3.513753 2.377895 -1.148568 26 1 0 3.766237 1.909106 0.559207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.356823 0.000000 3 C 2.242403 1.400794 0.000000 4 C 2.242972 2.234444 1.377282 0.000000 5 N 1.357105 2.199468 2.234243 1.401363 0.000000 6 C 3.360708 4.399390 4.428854 3.384788 2.519305 7 C 2.515094 3.630297 3.676526 2.578088 1.485363 8 C 5.819054 6.873284 6.911165 5.857392 5.079015 9 C 4.715409 5.860774 5.911714 4.779372 3.877684 10 C 2.495714 1.476050 2.580407 3.672283 3.616654 11 I 3.374897 3.998978 5.124270 5.266478 4.286805 12 H 1.087892 2.169642 3.285050 3.291288 2.184013 13 H 3.263399 2.177906 1.077239 2.232025 3.293605 14 H 3.264443 3.293632 2.231683 1.077290 2.179387 15 H 3.759533 4.530917 4.262461 3.181295 2.775946 16 H 3.150252 4.186234 4.485220 3.721487 2.746333 17 H 2.651357 3.941396 4.298279 3.390857 2.093384 18 H 3.321279 4.268650 4.025492 2.748899 2.098166 19 H 6.762225 7.872808 7.918250 6.813066 6.001911 20 H 5.754651 6.794587 7.002216 6.110586 5.248255 21 H 6.091983 6.993918 6.843134 5.779393 5.246247 22 H 5.210656 6.306100 6.170746 4.905626 4.171576 23 H 4.779643 6.049111 6.310965 5.258787 4.142838 24 H 2.622738 2.090799 3.360213 4.245144 3.889120 25 H 3.023627 2.123841 3.143407 4.224795 4.149570 26 H 3.321286 2.106895 2.730226 3.999246 4.252567 6 7 8 9 10 6 C 0.000000 7 C 1.543902 0.000000 8 C 2.560634 3.927656 0.000000 9 C 1.543875 2.547656 1.542606 0.000000 10 C 5.634593 4.972677 7.992741 7.077324 0.000000 11 I 4.443259 4.623308 5.837574 5.387141 3.981207 12 H 3.532929 2.861234 5.758039 4.713169 2.812538 13 H 5.390992 4.704939 7.811255 6.879592 2.891278 14 H 3.553189 2.880863 5.822533 4.789512 4.702266 15 H 1.100460 2.174723 2.795335 2.179693 5.807851 16 H 1.098862 2.170314 2.792891 2.171272 5.217633 17 H 2.174809 1.095405 4.213054 2.773422 5.126406 18 H 2.193218 1.097294 4.250452 2.817415 5.690188 19 H 3.516115 4.732447 1.097529 2.190441 9.002278 20 H 2.832763 4.260519 1.097967 2.193871 7.759832 21 H 2.815786 4.247067 1.098689 2.191525 8.150277 22 H 2.180911 2.773895 2.175017 1.102153 7.629151 23 H 2.169843 2.769808 2.170281 1.100321 7.174912 24 H 5.536221 5.061620 7.716254 6.909407 1.098044 25 H 6.349689 5.481473 8.765129 7.732005 1.094494 26 H 6.192456 5.664063 8.503179 7.695285 1.093174 11 12 13 14 15 11 I 0.000000 12 H 2.559207 0.000000 13 H 5.930985 4.261328 0.000000 14 H 6.176276 4.271264 2.774069 0.000000 15 H 5.032682 4.160832 5.092317 3.116446 0.000000 16 H 3.452813 3.083069 5.448301 4.129362 1.774444 17 H 4.402326 2.629729 5.363458 3.836344 3.080007 18 H 5.716783 3.814139 4.961305 2.683027 2.530036 19 H 6.703914 6.648426 8.832891 6.724214 3.799218 20 H 5.167525 5.545906 7.905355 6.239432 3.165604 21 H 6.318708 6.193618 7.645841 5.603396 2.601784 22 H 6.355605 5.357481 7.097781 4.706404 2.539671 23 H 5.182122 4.563875 7.339896 5.417771 3.081754 24 H 3.052132 2.529129 3.814149 5.301171 5.821859 25 H 4.660589 3.266129 3.368764 5.234793 6.604631 26 H 4.621478 3.759224 2.659240 4.926424 6.190861 16 17 18 19 20 16 H 0.000000 17 H 2.517412 0.000000 18 H 3.089638 1.774060 0.000000 19 H 3.802454 4.890135 4.928000 0.000000 20 H 2.618842 4.443821 4.816775 1.775247 0.000000 21 H 3.146021 4.771436 4.464449 1.775379 1.772726 22 H 3.083618 3.091737 2.593588 2.504357 3.095200 23 H 2.506792 2.542210 3.146081 2.518960 2.525952 24 H 4.929784 5.091890 5.929457 8.709928 7.346857 25 H 6.003553 5.502268 6.114087 9.734103 8.573234 26 H 5.777472 5.968895 6.333600 9.553508 8.261012 21 22 23 24 25 21 H 0.000000 22 H 2.546524 0.000000 23 H 3.090297 1.767644 0.000000 24 H 7.955395 7.593902 6.918487 0.000000 25 H 8.986628 8.222375 7.735959 1.798848 0.000000 26 H 8.536767 8.235939 7.911460 1.787072 1.788856 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307252 1.459020 0.616747 2 7 0 -1.075992 2.372337 -0.028127 3 6 0 -0.239343 3.305258 -0.654145 4 6 0 1.058013 2.936498 -0.375240 5 7 0 0.995423 1.786940 0.423771 6 6 0 2.569667 -0.085566 -0.178205 7 6 0 2.144441 0.960601 0.874578 8 6 0 4.174692 -2.012521 -0.695486 9 6 0 3.730890 -0.960220 0.341497 10 6 0 -2.545742 2.276293 -0.124750 11 53 0 -1.607454 -1.591138 -0.012489 12 1 0 -0.679312 0.538441 1.061284 13 1 0 -0.622482 4.128590 -1.233604 14 1 0 1.990828 3.384901 -0.674145 15 1 0 2.871910 0.426679 -1.104092 16 1 0 1.710654 -0.727051 -0.419224 17 1 0 1.843471 0.455838 1.798994 18 1 0 2.971658 1.640876 1.113307 19 1 0 5.011407 -2.611911 -0.314420 20 1 0 3.353560 -2.697941 -0.943423 21 1 0 4.500772 -1.533124 -1.628743 22 1 0 4.589165 -0.323111 0.610195 23 1 0 3.413701 -1.470378 1.263363 24 1 0 -2.812246 1.211094 -0.119658 25 1 0 -3.020447 2.789734 0.717242 26 1 0 -2.875767 2.726551 -1.064633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543317 0.4295134 0.2534710 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 588.6291006511 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15645. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709874952 A.U. after 13 cycles Convg = 0.4285D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15645. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000929873 -0.000140590 0.000315121 2 7 -0.000358831 -0.000281980 0.000650562 3 6 -0.000114081 0.000195754 0.000328224 4 6 0.000469608 0.000141527 0.000060754 5 7 -0.000552466 0.000328706 -0.000004350 6 6 0.000651095 -0.000271101 0.000135484 7 6 0.000371234 -0.000136790 -0.000049239 8 6 -0.000064035 -0.000360198 0.000495267 9 6 -0.000288616 0.000200521 -0.000029141 10 6 0.000110464 0.000507390 -0.000225118 11 53 0.000032193 -0.000538875 0.000083288 12 1 0.000475550 -0.000584335 -0.001349565 13 1 -0.000017386 -0.000047476 0.000055008 14 1 -0.000009150 -0.000020672 -0.000079224 15 1 -0.000070876 -0.000377329 -0.000066243 16 1 0.000446491 0.000997880 0.000094558 17 1 0.000054234 0.000235780 -0.000071480 18 1 0.000065603 -0.000231850 -0.000006274 19 1 0.000091580 -0.000091083 0.000056445 20 1 -0.000088004 0.000797456 -0.000499255 21 1 -0.000291588 0.000038754 0.000036836 22 1 -0.000060792 -0.000149081 0.000024072 23 1 -0.000077386 -0.000085449 -0.000011744 24 1 0.000269278 -0.000109439 0.000131030 25 1 0.000114070 -0.000021156 -0.000118943 26 1 -0.000228315 0.000003634 0.000043927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349565 RMS 0.000345884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459695 RMS 0.000254687 Search for a local minimum. Step number 33 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 DE= -1.15D-04 DEPred=-2.05D-04 R= 5.63D-01 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 5.7701D-01 1.6848D+00 Trust test= 5.63D-01 RLast= 5.62D-01 DXMaxT set to 5.77D-01 ITU= 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00045 0.00091 0.00207 0.00272 0.00435 Eigenvalues --- 0.00498 0.00655 0.00847 0.00951 0.01215 Eigenvalues --- 0.01331 0.01576 0.02011 0.02398 0.02575 Eigenvalues --- 0.03460 0.03823 0.04136 0.04528 0.04736 Eigenvalues --- 0.04951 0.05189 0.05486 0.05736 0.06706 Eigenvalues --- 0.06914 0.07542 0.07743 0.08208 0.08922 Eigenvalues --- 0.09512 0.11090 0.11452 0.12321 0.12697 Eigenvalues --- 0.15584 0.15902 0.15993 0.16091 0.16298 Eigenvalues --- 0.16715 0.18133 0.19327 0.19855 0.22702 Eigenvalues --- 0.24867 0.26462 0.27620 0.27821 0.28487 Eigenvalues --- 0.32215 0.33690 0.34025 0.35902 0.36367 Eigenvalues --- 0.36910 0.37152 0.37205 0.37218 0.37228 Eigenvalues --- 0.37228 0.37233 0.37236 0.37244 0.37253 Eigenvalues --- 0.37271 0.37444 0.38117 0.38893 0.42939 Eigenvalues --- 0.46677 0.56241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 RFO step: Lambda=-2.04169428D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74298 0.22970 0.02732 Iteration 1 RMS(Cart)= 0.03114945 RMS(Int)= 0.00075969 Iteration 2 RMS(Cart)= 0.00060192 RMS(Int)= 0.00006743 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00006743 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56402 0.00074 0.00080 0.00053 0.00133 2.56536 R2 2.56456 0.00009 0.00183 -0.00144 0.00042 2.56498 R3 2.05582 0.00146 0.00292 -0.00204 0.00098 2.05680 R4 2.64712 0.00013 -0.00034 0.00073 0.00042 2.64753 R5 2.78933 0.00027 -0.00027 0.00002 -0.00025 2.78908 R6 2.60269 -0.00050 -0.00083 0.00080 -0.00003 2.60266 R7 2.03569 0.00000 -0.00003 -0.00004 -0.00007 2.03562 R8 2.64819 0.00010 0.00004 -0.00067 -0.00063 2.64756 R9 2.03578 -0.00004 -0.00002 -0.00009 -0.00011 2.03568 R10 2.80693 -0.00063 -0.00207 -0.00028 -0.00241 2.80452 R11 2.91755 -0.00023 -0.00029 -0.00061 -0.00093 2.91662 R12 2.91750 0.00047 -0.00036 0.00090 0.00055 2.91805 R13 2.07957 -0.00015 -0.00003 -0.00002 -0.00006 2.07951 R14 2.07655 -0.00015 -0.00128 0.00101 -0.00029 2.07626 R15 2.07002 0.00001 -0.00011 -0.00017 -0.00028 2.06973 R16 2.07359 -0.00019 -0.00006 -0.00010 -0.00016 2.07343 R17 2.91510 -0.00010 0.00009 -0.00028 -0.00016 2.91494 R18 2.07403 -0.00005 0.00002 -0.00016 -0.00014 2.07389 R19 2.07486 -0.00047 -0.00055 -0.00082 -0.00140 2.07346 R20 2.07622 0.00007 0.00002 0.00007 0.00009 2.07631 R21 2.08277 -0.00004 0.00000 -0.00006 -0.00006 2.08270 R22 2.07931 0.00003 -0.00006 0.00003 -0.00003 2.07927 R23 2.07500 0.00012 0.00011 0.00022 0.00032 2.07533 R24 2.06829 0.00010 0.00005 0.00010 0.00016 2.06845 R25 2.06580 -0.00007 -0.00015 -0.00030 -0.00045 2.06535 R26 4.83620 0.00026 0.00288 0.02846 0.03139 4.86759 R27 6.52487 0.00002 0.02807 -0.01476 0.01331 6.53818 R28 9.76521 -0.00006 0.05499 0.00188 0.05683 9.82204 A1 1.88980 -0.00064 -0.00177 0.00046 -0.00133 1.88846 A2 2.17736 0.00043 -0.00425 0.00845 0.00424 2.18160 A3 2.20292 0.00021 0.00484 -0.00607 -0.00120 2.20172 A4 1.89896 0.00028 0.00119 -0.00073 0.00046 1.89943 A5 2.15492 0.00051 -0.00031 0.00012 -0.00019 2.15473 A6 2.22534 -0.00079 -0.00074 0.00073 -0.00001 2.22533 A7 1.86899 -0.00012 -0.00016 -0.00006 -0.00021 1.86877 A8 2.13765 0.00009 -0.00022 0.00024 0.00002 2.13768 A9 2.27653 0.00003 0.00037 -0.00018 0.00019 2.27672 A10 1.86819 0.00018 0.00031 -0.00028 0.00002 1.86820 A11 2.27577 -0.00003 0.00015 -0.00037 -0.00021 2.27555 A12 2.13923 -0.00015 -0.00046 0.00064 0.00019 2.13942 A13 1.89881 0.00029 0.00043 0.00059 0.00105 1.89986 A14 2.17117 -0.00009 0.00144 -0.00567 -0.00436 2.16681 A15 2.20788 -0.00021 -0.00232 0.00424 0.00197 2.20985 A16 1.94068 -0.00017 -0.00169 0.00012 -0.00156 1.93912 A17 1.91129 0.00021 0.00196 -0.00057 0.00145 1.91274 A18 1.90692 -0.00018 -0.00216 0.00032 -0.00206 1.90486 A19 1.91809 -0.00020 -0.00166 -0.00271 -0.00444 1.91365 A20 1.90825 0.00034 0.00457 0.00493 0.00975 1.91800 A21 1.87748 0.00002 -0.00098 -0.00214 -0.00317 1.87430 A22 1.96391 -0.00039 -0.00014 -0.00341 -0.00377 1.96014 A23 1.87542 0.00009 -0.00100 -0.00061 -0.00161 1.87381 A24 1.88000 0.00011 0.00138 0.00243 0.00396 1.88396 A25 1.91653 0.00031 0.00014 0.00218 0.00241 1.91894 A26 1.93993 -0.00003 -0.00030 -0.00087 -0.00114 1.93880 A27 1.88515 -0.00009 -0.00010 0.00040 0.00028 1.88543 A28 1.93743 0.00016 0.00020 0.00088 0.00109 1.93851 A29 1.94173 -0.00044 -0.00176 -0.00310 -0.00489 1.93684 A30 1.93772 0.00011 0.00071 0.00100 0.00173 1.93945 A31 1.88349 0.00013 -0.00036 -0.00048 -0.00085 1.88264 A32 1.88279 -0.00014 -0.00035 -0.00005 -0.00040 1.88239 A33 1.87815 0.00018 0.00161 0.00180 0.00345 1.88160 A34 1.95689 0.00003 0.00059 -0.00053 0.00009 1.95698 A35 1.91803 0.00024 -0.00081 0.00042 -0.00042 1.91761 A36 1.90485 -0.00009 0.00084 0.00068 0.00153 1.90638 A37 1.91153 -0.00026 -0.00018 -0.00041 -0.00060 1.91093 A38 1.90695 0.00008 -0.00040 -0.00003 -0.00045 1.90650 A39 1.86319 0.00000 -0.00007 -0.00011 -0.00017 1.86302 A40 1.88020 0.00036 -0.00005 0.00052 0.00046 1.88066 A41 1.92942 0.00020 0.00065 0.00130 0.00196 1.93138 A42 1.90719 -0.00045 -0.00074 -0.00133 -0.00207 1.90513 A43 1.92436 -0.00011 -0.00059 -0.00048 -0.00107 1.92329 A44 1.90739 -0.00008 0.00075 0.00064 0.00139 1.90878 A45 1.91481 0.00008 -0.00002 -0.00064 -0.00066 1.91415 A46 1.03870 -0.00027 0.00852 0.01215 0.02061 1.05932 A47 1.47630 -0.00026 0.00403 0.00936 0.01343 1.48972 A48 0.47301 0.00005 -0.00340 -0.00074 -0.00406 0.46894 A49 2.28728 -0.00033 -0.00555 -0.03233 -0.03758 2.24970 A50 2.62902 0.00063 -0.01238 -0.01430 -0.02694 2.60208 A51 2.14551 0.00062 -0.00711 -0.00541 -0.01256 2.13294 D1 0.00430 0.00006 -0.00028 0.00184 0.00153 0.00583 D2 3.05673 0.00010 0.00134 0.00324 0.00455 3.06128 D3 -2.97284 0.00003 0.00587 -0.01515 -0.00926 -2.98210 D4 0.07959 0.00007 0.00749 -0.01375 -0.00624 0.07335 D5 -0.00777 -0.00006 0.00033 -0.00182 -0.00146 -0.00923 D6 -3.04473 0.00004 0.00460 0.00605 0.01063 -3.03410 D7 2.96632 0.00000 -0.00722 0.01723 0.01014 2.97645 D8 -0.07065 0.00009 -0.00295 0.02510 0.02223 -0.04841 D9 1.20930 -0.00007 0.01053 0.01838 0.02905 1.23835 D10 -1.73839 -0.00003 0.01877 -0.00263 0.01621 -1.72219 D11 0.00085 -0.00004 0.00012 -0.00115 -0.00101 -0.00015 D12 3.13763 -0.00001 0.00043 -0.00050 -0.00006 3.13757 D13 -3.04697 -0.00017 -0.00161 -0.00258 -0.00418 -3.05114 D14 0.08981 -0.00014 -0.00129 -0.00193 -0.00323 0.08659 D15 -0.52993 -0.00026 -0.02339 -0.03680 -0.06019 -0.59012 D16 1.57376 -0.00006 -0.02375 -0.03629 -0.06005 1.51371 D17 -2.60037 -0.00012 -0.02384 -0.03712 -0.06097 -2.66133 D18 2.50521 -0.00014 -0.02136 -0.03521 -0.05656 2.44865 D19 -1.67429 0.00006 -0.02172 -0.03470 -0.05642 -1.73071 D20 0.43477 0.00000 -0.02181 -0.03553 -0.05734 0.37743 D21 -0.00548 0.00001 0.00007 0.00004 0.00011 -0.00537 D22 3.13329 0.00002 -0.00007 -0.00054 -0.00064 3.13266 D23 3.14145 -0.00002 -0.00027 -0.00068 -0.00094 3.14051 D24 -0.00296 -0.00001 -0.00041 -0.00126 -0.00169 -0.00465 D25 0.00825 0.00003 -0.00024 0.00109 0.00084 0.00908 D26 3.04243 -0.00005 -0.00429 -0.00774 -0.01212 3.03031 D27 -3.13080 0.00002 -0.00012 0.00161 0.00151 -3.12929 D28 -0.09661 -0.00006 -0.00417 -0.00722 -0.01145 -0.10806 D29 1.54612 0.00006 0.02213 0.02460 0.04676 1.59287 D30 -0.56565 -0.00016 0.02271 0.02439 0.04715 -0.51850 D31 -2.59283 -0.00015 0.02263 0.02300 0.04564 -2.54719 D32 -1.47217 0.00014 0.02691 0.03424 0.06119 -1.41098 D33 2.69925 -0.00008 0.02749 0.03403 0.06158 2.76083 D34 0.67207 -0.00008 0.02741 0.03264 0.06007 0.73215 D35 -3.10553 -0.00033 -0.00243 -0.00819 -0.01059 -3.11612 D36 -1.01747 -0.00025 -0.00369 -0.00969 -0.01343 -1.03090 D37 1.06742 -0.00018 -0.00390 -0.00832 -0.01224 1.05518 D38 1.05456 -0.00010 -0.00056 -0.00448 -0.00497 1.04959 D39 -3.14056 -0.00002 -0.00181 -0.00597 -0.00781 3.13481 D40 -1.05568 0.00005 -0.00203 -0.00460 -0.00662 -1.06230 D41 -0.99767 -0.00014 0.00077 -0.00175 -0.00077 -0.99844 D42 1.09039 -0.00006 -0.00049 -0.00325 -0.00361 1.08677 D43 -3.10791 0.00001 -0.00070 -0.00188 -0.00243 -3.11034 D44 -3.14001 0.00013 0.00092 0.00120 0.00210 -3.13791 D45 -1.00975 -0.00001 0.00052 0.00061 0.00110 -1.00864 D46 1.02789 0.00008 0.00047 0.00112 0.00155 1.02944 D47 -1.02088 0.00014 0.00117 -0.00127 -0.00009 -1.02098 D48 1.10937 0.00001 0.00077 -0.00185 -0.00108 1.10829 D49 -3.13617 0.00009 0.00071 -0.00135 -0.00064 -3.13681 D50 1.03610 0.00024 0.00170 -0.00253 -0.00079 1.03531 D51 -3.11682 0.00011 0.00131 -0.00311 -0.00178 -3.11860 D52 -1.07918 0.00019 0.00125 -0.00261 -0.00134 -1.08052 D53 0.02130 -0.00007 -0.02303 -0.04311 -0.06609 -0.04480 D54 2.14882 -0.00019 -0.02362 -0.03966 -0.06316 2.08566 D55 -2.05210 -0.00023 -0.02362 -0.04139 -0.06488 -2.11697 D56 3.12445 0.00019 -0.00209 -0.00174 -0.00385 3.12060 D57 0.99049 0.00005 -0.00133 -0.00163 -0.00296 0.98753 D58 -1.04466 0.00015 -0.00092 -0.00125 -0.00216 -1.04682 D59 -1.06097 0.00017 -0.00358 -0.00382 -0.00746 -1.06843 D60 3.08826 0.00003 -0.00282 -0.00372 -0.00658 3.08168 D61 1.05311 0.00013 -0.00242 -0.00333 -0.00578 1.04733 D62 1.03024 0.00018 -0.00225 -0.00293 -0.00521 1.02503 D63 -1.10372 0.00003 -0.00150 -0.00283 -0.00433 -1.10804 D64 -3.13887 0.00013 -0.00109 -0.00244 -0.00353 3.14079 D65 0.32843 0.00008 -0.00647 -0.00760 -0.01405 0.31437 D66 2.45780 0.00009 -0.00755 -0.00875 -0.01631 2.44149 D67 -1.79779 0.00009 -0.00731 -0.00812 -0.01543 -1.81322 D68 1.16694 -0.00049 -0.02295 -0.02176 -0.04465 1.12229 D69 1.35776 -0.00037 -0.02164 -0.01734 -0.03882 1.31893 D70 0.12783 -0.00004 0.02555 0.04064 0.06612 0.19395 D71 -2.58640 0.00018 0.03211 0.05212 0.08424 -2.50216 D72 -0.05916 -0.00030 0.01032 0.01148 0.02191 -0.03725 D73 0.30779 -0.00016 0.01779 0.02358 0.04150 0.34929 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.117985 0.001800 NO RMS Displacement 0.031282 0.001200 NO Predicted change in Energy=-4.573078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881944 0.960344 -0.785309 2 7 0 1.779837 1.722548 -0.110241 3 6 0 1.109338 2.420699 0.902603 4 6 0 -0.219108 2.065060 0.827634 5 7 0 -0.342508 1.159988 -0.234674 6 6 0 -1.766029 -0.853468 0.258416 7 6 0 -1.560602 0.402306 -0.615051 8 6 0 -3.250053 -2.897994 0.677583 9 6 0 -3.019290 -1.639575 -0.184096 10 6 0 3.232730 1.688223 -0.367657 11 53 0 2.242247 -2.093606 -1.189478 12 1 0 1.136376 0.207783 -1.529325 13 1 0 1.616412 3.090834 1.576516 14 1 0 -1.058761 2.372134 1.428567 15 1 0 -1.868808 -0.556600 1.313050 16 1 0 -0.876758 -1.494283 0.182832 17 1 0 -1.450667 0.112821 -1.665623 18 1 0 -2.418922 1.081438 -0.538007 19 1 0 -4.155862 -3.431379 0.362274 20 1 0 -2.404316 -3.591956 0.593618 21 1 0 -3.365558 -2.635824 1.738313 22 1 0 -3.907575 -0.989376 -0.130618 23 1 0 -2.907202 -1.937090 -1.237467 24 1 0 3.498981 0.660286 -0.647896 25 1 0 3.498733 2.380357 -1.172823 26 1 0 3.765422 1.964330 0.545860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357528 0.000000 3 C 2.243523 1.401013 0.000000 4 C 2.243724 2.234436 1.377268 0.000000 5 N 1.357328 2.199160 2.233976 1.401028 0.000000 6 C 3.375061 4.398287 4.404871 3.351833 2.514668 7 C 2.511260 3.627176 3.675020 2.577926 1.484090 8 C 5.839540 6.875309 6.880656 5.817306 5.074767 9 C 4.726591 5.860115 5.891716 4.752782 3.873664 10 C 2.496084 1.475919 2.580479 3.672316 3.616496 11 I 3.367549 3.992694 5.102866 5.236556 4.263624 12 H 1.088412 2.173097 3.288161 3.292729 2.184013 13 H 3.264453 2.178088 1.077202 2.232077 3.293318 14 H 3.265078 3.293559 2.231513 1.077233 2.179148 15 H 3.777680 4.531322 4.231091 3.135322 2.769786 16 H 3.171044 4.182271 4.448565 3.676574 2.739506 17 H 2.633310 3.930215 4.298338 3.397691 2.090978 18 H 3.312332 4.268909 4.039504 2.769778 2.099923 19 H 6.781126 7.875199 7.890571 6.776831 5.998222 20 H 5.781382 6.800478 6.970887 6.068915 5.245769 21 H 6.110840 6.991970 6.803788 5.729555 5.238292 22 H 5.212439 6.300921 6.153501 4.883914 4.164168 23 H 4.791368 6.052432 6.301018 5.244779 4.144291 24 H 2.637763 2.091154 3.348655 4.239665 3.895830 25 H 3.002364 2.125181 3.165158 4.233625 4.138182 26 H 3.330833 2.105107 2.718515 3.995750 4.258085 6 7 8 9 10 6 C 0.000000 7 C 1.543410 0.000000 8 C 2.560882 3.926465 0.000000 9 C 1.544165 2.546128 1.542518 0.000000 10 C 5.642672 4.968986 8.009519 7.084891 0.000000 11 I 4.438538 4.584889 5.856477 5.375938 3.994832 12 H 3.570186 2.854370 5.810083 4.742566 2.817068 13 H 5.360580 4.703677 7.768953 6.853193 2.891299 14 H 3.503426 2.882437 5.756735 4.747438 4.702238 15 H 1.100430 2.175331 2.791735 2.176669 5.821485 16 H 1.098708 2.168250 2.801377 2.178576 5.226784 17 H 2.176027 1.095257 4.218224 2.779639 5.108896 18 H 2.191899 1.097210 4.243150 2.808844 5.686684 19 H 3.516776 4.731562 1.097456 2.191091 9.018559 20 H 2.831799 4.257565 1.097225 2.189709 7.783356 21 H 2.815205 4.245753 1.098736 2.192731 8.165163 22 H 2.180835 2.771233 2.174477 1.102120 7.629526 23 H 2.171216 2.770109 2.169862 1.100304 7.183191 24 H 5.552763 5.066262 7.743882 6.927649 1.098215 25 H 6.342223 5.460830 8.765336 7.721532 1.094578 26 H 6.214464 5.670465 8.536770 7.717078 1.092937 11 12 13 14 15 11 I 0.000000 12 H 2.575818 0.000000 13 H 5.909384 4.264817 0.000000 14 H 6.139515 4.272255 2.773980 0.000000 15 H 5.052307 4.206484 5.051727 3.040889 0.000000 16 H 3.459858 3.143440 5.401995 4.066222 1.772231 17 H 4.328124 2.592371 5.365352 3.851246 3.081470 18 H 5.677307 3.792905 4.979237 2.717231 2.532233 19 H 6.718137 6.695479 8.793907 6.664067 3.794594 20 H 5.197599 5.610829 7.860790 6.170740 3.165080 21 H 6.349287 6.247477 7.592155 5.522400 2.596975 22 H 6.337257 5.369452 7.076500 4.674030 2.535359 23 H 5.152051 4.586523 7.325409 5.393875 3.080447 24 H 3.075161 2.561947 3.794686 5.292932 5.842882 25 H 4.647083 3.229226 3.406872 5.247670 6.604224 26 H 4.668866 3.782027 2.636192 4.921201 6.219985 16 17 18 19 20 16 H 0.000000 17 H 2.515739 0.000000 18 H 3.087429 1.774050 0.000000 19 H 3.812750 4.898143 4.918637 0.000000 20 H 2.627244 4.442858 4.808472 1.774040 0.000000 21 H 3.149089 4.775838 4.460469 1.775097 1.774401 22 H 3.088533 3.099592 2.582697 2.503591 3.091558 23 H 2.517148 2.550872 3.136746 2.520163 2.518799 24 H 4.947663 5.082765 5.933887 8.738352 7.380504 25 H 5.999629 5.466364 6.091701 9.732709 8.581074 26 H 5.800313 5.960397 6.340377 9.586142 8.303027 21 22 23 24 25 21 H 0.000000 22 H 2.549015 0.000000 23 H 3.090887 1.767491 0.000000 24 H 7.979989 7.605658 6.937805 0.000000 25 H 8.986394 8.203334 7.725318 1.798386 0.000000 26 H 8.569378 8.249660 7.932544 1.787897 1.788317 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339586 1.456680 0.632321 2 7 0 -1.105427 2.359605 -0.031831 3 6 0 -0.265948 3.281466 -0.670802 4 6 0 1.030070 2.917851 -0.379273 5 7 0 0.963765 1.783012 0.439644 6 6 0 2.569892 -0.052224 -0.173399 7 6 0 2.106577 0.955538 0.899852 8 6 0 4.220184 -1.935478 -0.710060 9 6 0 3.734682 -0.922295 0.346874 10 6 0 -2.575036 2.264572 -0.129588 11 53 0 -1.585517 -1.604088 -0.015554 12 1 0 -0.711287 0.546810 1.099884 13 1 0 -0.646554 4.094650 -1.265978 14 1 0 1.964128 3.360694 -0.682355 15 1 0 2.888127 0.490488 -1.076248 16 1 0 1.722729 -0.692062 -0.456387 17 1 0 1.781873 0.420974 1.798961 18 1 0 2.921827 1.632922 1.183379 19 1 0 5.061141 -2.529487 -0.330120 20 1 0 3.416459 -2.628927 -0.987654 21 1 0 4.554072 -1.424969 -1.623909 22 1 0 4.575453 -0.278688 0.652724 23 1 0 3.407702 -1.465328 1.246246 24 1 0 -2.839953 1.199464 -0.167553 25 1 0 -3.051108 2.741883 0.732751 26 1 0 -2.905611 2.753252 -1.049601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5562895 0.4302255 0.2546321 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 588.9467761355 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15656. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.709935438 A.U. after 12 cycles Convg = 0.3539D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15656. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000416127 0.000060493 0.000115764 2 7 -0.000167097 -0.000150307 -0.000156887 3 6 -0.000187334 -0.000000966 -0.000047716 4 6 0.000494535 0.000071920 0.000172754 5 7 -0.000064525 -0.000091684 -0.000401538 6 6 0.000099647 -0.000176717 0.000289553 7 6 -0.000050526 0.000169972 0.000275045 8 6 -0.000111433 -0.000317460 0.000141993 9 6 -0.000081844 -0.000082905 -0.000018570 10 6 0.000069848 0.000068440 0.000184799 11 53 -0.000090048 -0.000298922 0.000131646 12 1 0.000354634 0.000219716 -0.000268311 13 1 0.000008970 -0.000054419 0.000056992 14 1 -0.000026366 -0.000029371 -0.000058056 15 1 -0.000074531 0.000025870 0.000033101 16 1 -0.000050483 0.000377823 -0.000416865 17 1 -0.000027201 -0.000001453 -0.000007855 18 1 0.000060392 -0.000042468 0.000032448 19 1 -0.000003091 -0.000024854 -0.000015841 20 1 0.000207870 0.000329793 -0.000076248 21 1 -0.000109080 0.000037039 -0.000037324 22 1 0.000056980 0.000020478 0.000027200 23 1 -0.000004700 -0.000068810 0.000026398 24 1 0.000186885 -0.000043916 -0.000025783 25 1 -0.000045878 -0.000051663 -0.000031766 26 1 -0.000029496 0.000054370 0.000075065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494535 RMS 0.000164896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000501857 RMS 0.000111281 Search for a local minimum. Step number 34 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 DE= -6.05D-05 DEPred=-4.57D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 9.7041D-01 8.4532D-01 Trust test= 1.32D+00 RLast= 2.82D-01 DXMaxT set to 8.45D-01 ITU= 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00030 0.00090 0.00215 0.00284 0.00429 Eigenvalues --- 0.00526 0.00660 0.00825 0.00950 0.01254 Eigenvalues --- 0.01469 0.01558 0.02048 0.02484 0.02589 Eigenvalues --- 0.03472 0.03857 0.04135 0.04558 0.04740 Eigenvalues --- 0.05111 0.05235 0.05480 0.05725 0.06730 Eigenvalues --- 0.07159 0.07529 0.07829 0.08238 0.08915 Eigenvalues --- 0.09483 0.11065 0.11428 0.12349 0.12692 Eigenvalues --- 0.15554 0.15891 0.15971 0.16026 0.16293 Eigenvalues --- 0.16551 0.17703 0.19307 0.19852 0.22771 Eigenvalues --- 0.24527 0.26862 0.27533 0.27736 0.28525 Eigenvalues --- 0.32171 0.33636 0.34058 0.35799 0.36316 Eigenvalues --- 0.36814 0.37135 0.37207 0.37219 0.37227 Eigenvalues --- 0.37228 0.37231 0.37237 0.37249 0.37257 Eigenvalues --- 0.37287 0.37382 0.37873 0.38576 0.43087 Eigenvalues --- 0.46231 0.56393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 RFO step: Lambda=-6.90361615D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00950 0.00764 0.22094 -0.23807 Iteration 1 RMS(Cart)= 0.03677463 RMS(Int)= 0.00137363 Iteration 2 RMS(Cart)= 0.00144597 RMS(Int)= 0.00081331 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00081330 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081330 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56536 0.00013 0.00032 0.00097 0.00161 2.56696 R2 2.56498 0.00007 0.00113 0.00051 0.00306 2.56804 R3 2.05680 0.00017 -0.00165 -0.00302 -0.00288 2.05392 R4 2.64753 -0.00005 -0.00011 0.00011 -0.00031 2.64722 R5 2.78908 0.00013 -0.00085 -0.00002 -0.00087 2.78822 R6 2.60266 -0.00038 -0.00027 -0.00101 -0.00178 2.60088 R7 2.03562 0.00001 -0.00004 -0.00004 -0.00008 2.03553 R8 2.64756 0.00005 -0.00033 0.00024 -0.00008 2.64748 R9 2.03568 -0.00002 -0.00002 -0.00013 -0.00015 2.03553 R10 2.80452 -0.00003 -0.00091 -0.00025 -0.00191 2.80261 R11 2.91662 0.00005 -0.00043 -0.00040 -0.00123 2.91539 R12 2.91805 0.00022 -0.00059 0.00105 0.00010 2.91814 R13 2.07951 0.00004 0.00010 0.00015 0.00025 2.07976 R14 2.07626 -0.00011 -0.00050 -0.00097 -0.00258 2.07368 R15 2.06973 0.00001 -0.00013 -0.00014 -0.00027 2.06947 R16 2.07343 -0.00007 0.00022 -0.00009 0.00013 2.07356 R17 2.91494 0.00005 -0.00017 -0.00029 -0.00066 2.91428 R18 2.07389 0.00002 0.00001 -0.00013 -0.00012 2.07377 R19 2.07346 -0.00012 -0.00007 -0.00001 -0.00010 2.07336 R20 2.07631 -0.00002 0.00009 -0.00005 0.00004 2.07635 R21 2.08270 -0.00004 0.00006 -0.00017 -0.00011 2.08260 R22 2.07927 0.00000 0.00002 -0.00011 -0.00009 2.07918 R23 2.07533 0.00009 0.00011 0.00029 0.00040 2.07573 R24 2.06845 -0.00002 0.00003 -0.00007 -0.00004 2.06841 R25 2.06535 0.00006 -0.00023 0.00003 -0.00020 2.06515 R26 4.86759 0.00015 0.02195 0.04058 0.06370 4.93129 R27 6.53818 0.00007 -0.02085 -0.08512 -0.10704 6.43115 R28 9.82204 -0.00014 -0.00694 -0.08135 -0.08804 9.73400 A1 1.88846 -0.00010 -0.00046 0.00014 -0.00128 1.88718 A2 2.18160 0.00007 0.00000 0.00315 0.00003 2.18163 A3 2.20172 0.00002 0.00009 -0.00084 0.00337 2.20509 A4 1.89943 0.00002 0.00009 -0.00019 0.00058 1.90000 A5 2.15473 0.00048 -0.00211 0.00191 -0.00066 2.15407 A6 2.22533 -0.00050 0.00151 -0.00224 -0.00113 2.22420 A7 1.86877 0.00003 0.00022 -0.00015 0.00004 1.86881 A8 2.13768 0.00000 -0.00027 0.00073 0.00048 2.13815 A9 2.27672 -0.00003 0.00006 -0.00059 -0.00052 2.27621 A10 1.86820 0.00011 0.00013 0.00106 0.00144 1.86964 A11 2.27555 0.00001 -0.00069 -0.00042 -0.00123 2.27432 A12 2.13942 -0.00013 0.00055 -0.00064 -0.00021 2.13921 A13 1.89986 -0.00006 0.00001 -0.00089 -0.00082 1.89904 A14 2.16681 0.00021 -0.00003 0.00255 0.00416 2.17097 A15 2.20985 -0.00016 -0.00017 -0.00327 -0.00524 2.20461 A16 1.93912 0.00017 -0.00200 0.00311 0.00064 1.93976 A17 1.91274 -0.00003 0.00111 -0.00068 0.00118 1.91391 A18 1.90486 -0.00020 0.00087 -0.00061 -0.00034 1.90452 A19 1.91365 -0.00004 -0.00069 -0.00067 -0.00154 1.91211 A20 1.91800 0.00002 0.00170 -0.00331 -0.00090 1.91710 A21 1.87430 0.00007 -0.00092 0.00211 0.00099 1.87529 A22 1.96014 -0.00011 0.00138 -0.00315 -0.00199 1.95816 A23 1.87381 -0.00003 -0.00176 0.00127 -0.00067 1.87314 A24 1.88396 0.00011 0.00122 0.00051 0.00206 1.88601 A25 1.91894 0.00004 -0.00034 0.00081 0.00080 1.91974 A26 1.93880 0.00000 -0.00056 -0.00009 -0.00087 1.93793 A27 1.88543 -0.00001 0.00000 0.00082 0.00079 1.88622 A28 1.93851 0.00006 0.00011 0.00035 0.00039 1.93890 A29 1.93684 -0.00016 -0.00007 -0.00116 -0.00206 1.93478 A30 1.93945 -0.00001 0.00027 -0.00028 0.00046 1.93991 A31 1.88264 0.00008 -0.00019 0.00028 0.00031 1.88295 A32 1.88239 -0.00003 -0.00022 -0.00008 -0.00038 1.88201 A33 1.88160 0.00007 0.00007 0.00094 0.00135 1.88295 A34 1.95698 0.00013 0.00040 -0.00180 -0.00154 1.95544 A35 1.91761 -0.00001 -0.00019 0.00190 0.00169 1.91930 A36 1.90638 -0.00006 0.00015 -0.00047 -0.00021 1.90617 A37 1.91093 -0.00006 0.00009 0.00017 0.00052 1.91145 A38 1.90650 -0.00005 -0.00013 -0.00042 -0.00072 1.90578 A39 1.86302 0.00004 -0.00037 0.00074 0.00034 1.86336 A40 1.88066 0.00029 -0.00163 0.00263 0.00100 1.88166 A41 1.93138 -0.00009 0.00077 0.00041 0.00118 1.93256 A42 1.90513 -0.00014 0.00026 -0.00149 -0.00123 1.90390 A43 1.92329 -0.00008 0.00007 0.00044 0.00051 1.92380 A44 1.90878 -0.00004 0.00103 -0.00115 -0.00012 1.90866 A45 1.91415 0.00006 -0.00051 -0.00083 -0.00133 1.91282 A46 1.05932 -0.00003 0.02227 0.02659 0.05081 1.11013 A47 1.48972 0.00008 0.01790 0.02863 0.04813 1.53785 A48 0.46894 0.00009 0.00006 0.00148 0.00132 0.47026 A49 2.24970 -0.00012 -0.03850 -0.05023 -0.08718 2.16251 A50 2.60208 0.00036 -0.01637 -0.00229 -0.02010 2.58198 A51 2.13294 0.00026 -0.00877 -0.00027 -0.00926 2.12368 D1 0.00583 -0.00004 0.00119 0.00273 0.00408 0.00991 D2 3.06128 -0.00008 -0.00594 -0.00340 -0.00910 3.05218 D3 -2.98210 0.00002 0.00313 -0.01352 -0.01109 -2.99319 D4 0.07335 -0.00001 -0.00400 -0.01965 -0.02428 0.04907 D5 -0.00923 0.00003 -0.00086 -0.00300 -0.00391 -0.01314 D6 -3.03410 0.00012 0.00078 0.01133 0.01213 -3.02197 D7 2.97645 -0.00002 -0.00291 0.01393 0.01114 2.98760 D8 -0.04841 0.00006 -0.00127 0.02826 0.02718 -0.02123 D9 1.23835 0.00002 0.02729 0.04302 0.06993 1.30828 D10 -1.72219 0.00010 0.02968 0.02370 0.05248 -1.66971 D11 -0.00015 0.00003 -0.00107 -0.00139 -0.00267 -0.00282 D12 3.13757 -0.00001 -0.00064 -0.00250 -0.00318 3.13440 D13 -3.05114 0.00001 0.00658 0.00479 0.01115 -3.03999 D14 0.08659 -0.00004 0.00700 0.00368 0.01065 0.09723 D15 -0.59012 -0.00003 -0.02736 -0.02175 -0.04916 -0.63928 D16 1.51371 0.00000 -0.02784 -0.01932 -0.04720 1.46651 D17 -2.66133 -0.00008 -0.02781 -0.02105 -0.04891 -2.71024 D18 2.44865 -0.00003 -0.03593 -0.02891 -0.06479 2.38386 D19 -1.73071 0.00000 -0.03640 -0.02648 -0.06283 -1.79354 D20 0.37743 -0.00008 -0.03638 -0.02820 -0.06453 0.31290 D21 -0.00537 -0.00001 0.00053 -0.00045 0.00025 -0.00512 D22 3.13266 -0.00003 -0.00022 0.00076 0.00071 3.13336 D23 3.14051 0.00004 0.00005 0.00078 0.00081 3.14131 D24 -0.00465 0.00002 -0.00069 0.00198 0.00126 -0.00339 D25 0.00908 -0.00001 0.00019 0.00213 0.00224 0.01133 D26 3.03031 -0.00007 -0.00145 -0.01216 -0.01338 3.01693 D27 -3.12929 0.00000 0.00087 0.00104 0.00183 -3.12745 D28 -0.10806 -0.00005 -0.00078 -0.01325 -0.01379 -0.12185 D29 1.59287 -0.00005 0.03632 0.01971 0.05651 1.64939 D30 -0.51850 -0.00001 0.03707 0.01978 0.05718 -0.46132 D31 -2.54719 -0.00004 0.03736 0.01790 0.05556 -2.49163 D32 -1.41098 0.00004 0.03821 0.03636 0.07492 -1.33606 D33 2.76083 0.00008 0.03897 0.03644 0.07558 2.83642 D34 0.73215 0.00005 0.03926 0.03456 0.07396 0.80611 D35 -3.11612 0.00013 0.00276 -0.00438 -0.00141 -3.11753 D36 -1.03090 0.00005 0.00120 -0.00427 -0.00301 -1.03390 D37 1.05518 0.00006 0.00062 -0.00278 -0.00205 1.05312 D38 1.04959 0.00009 0.00420 -0.00511 -0.00068 1.04891 D39 3.13481 0.00001 0.00265 -0.00501 -0.00228 3.13253 D40 -1.06230 0.00002 0.00206 -0.00351 -0.00133 -1.06362 D41 -0.99844 0.00014 0.00418 -0.00692 -0.00235 -1.00080 D42 1.08677 0.00005 0.00262 -0.00682 -0.00395 1.08283 D43 -3.11034 0.00007 0.00204 -0.00532 -0.00300 -3.11333 D44 -3.13791 -0.00003 -0.00580 0.00325 -0.00324 -3.14115 D45 -1.00864 -0.00001 -0.00554 0.00358 -0.00244 -1.01108 D46 1.02944 -0.00001 -0.00601 0.00529 -0.00117 1.02827 D47 -1.02098 0.00002 -0.00618 0.00398 -0.00237 -1.02335 D48 1.10829 0.00003 -0.00592 0.00431 -0.00157 1.10672 D49 -3.13681 0.00004 -0.00639 0.00602 -0.00031 -3.13712 D50 1.03531 0.00010 -0.00671 0.00419 -0.00262 1.03269 D51 -3.11860 0.00011 -0.00645 0.00452 -0.00182 -3.12043 D52 -1.08052 0.00012 -0.00692 0.00622 -0.00056 -1.08108 D53 -0.04480 -0.00004 -0.02297 0.00162 -0.01996 -0.06475 D54 2.08566 0.00006 -0.02382 0.00298 -0.01996 2.06570 D55 -2.11697 0.00006 -0.02425 0.00156 -0.02173 -2.13871 D56 3.12060 0.00006 -0.00737 0.01047 0.00325 3.12385 D57 0.98753 0.00003 -0.00747 0.00914 0.00178 0.98931 D58 -1.04682 0.00004 -0.00701 0.00841 0.00148 -1.04534 D59 -1.06843 0.00009 -0.00758 0.01030 0.00253 -1.06590 D60 3.08168 0.00006 -0.00768 0.00897 0.00106 3.08274 D61 1.04733 0.00006 -0.00722 0.00823 0.00076 1.04809 D62 1.02503 0.00007 -0.00736 0.01053 0.00316 1.02819 D63 -1.10804 0.00004 -0.00746 0.00920 0.00169 -1.10635 D64 3.14079 0.00004 -0.00699 0.00846 0.00140 -3.14100 D65 0.31437 -0.00003 0.00071 -0.01268 -0.01132 0.30305 D66 2.44149 -0.00001 0.00068 -0.01277 -0.01192 2.42958 D67 -1.81322 0.00003 0.00036 -0.01223 -0.01150 -1.82472 D68 1.12229 -0.00022 -0.03047 -0.03615 -0.06302 1.05927 D69 1.31893 -0.00027 -0.01961 -0.03893 -0.05623 1.26271 D70 0.19395 0.00006 0.01122 -0.00393 0.01058 0.20453 D71 -2.50216 -0.00012 0.03805 -0.01089 0.02698 -2.47517 D72 -0.03725 0.00001 -0.01353 0.01169 0.00005 -0.03720 D73 0.34929 -0.00016 0.01325 0.01088 0.02438 0.37367 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.164762 0.001800 NO RMS Displacement 0.037107 0.001200 NO Predicted change in Energy=-4.301979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888326 0.984682 -0.817419 2 7 0 1.782926 1.730071 -0.117934 3 6 0 1.113197 2.377155 0.928548 4 6 0 -0.211208 2.011439 0.848065 5 7 0 -0.335482 1.150941 -0.250505 6 6 0 -1.769739 -0.847186 0.258016 7 6 0 -1.548114 0.389639 -0.637108 8 6 0 -3.259382 -2.881825 0.695332 9 6 0 -3.017900 -1.640154 -0.186838 10 6 0 3.235144 1.712275 -0.378182 11 53 0 2.183083 -2.076106 -1.149354 12 1 0 1.144711 0.275166 -1.599835 13 1 0 1.618183 3.022841 1.627366 14 1 0 -1.048548 2.284946 1.467999 15 1 0 -1.888741 -0.529895 1.305106 16 1 0 -0.882299 -1.490706 0.208079 17 1 0 -1.419773 0.079302 -1.679461 18 1 0 -2.407248 1.070442 -0.587952 19 1 0 -4.159307 -3.423298 0.377188 20 1 0 -2.410593 -3.574484 0.635558 21 1 0 -3.391271 -2.599876 1.749077 22 1 0 -3.907007 -0.989602 -0.158231 23 1 0 -2.891077 -1.958404 -1.232398 24 1 0 3.516409 0.684083 -0.643239 25 1 0 3.491068 2.396637 -1.193168 26 1 0 3.764643 2.009916 0.530290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358379 0.000000 3 C 2.244538 1.400850 0.000000 4 C 2.244336 2.233584 1.376326 0.000000 5 N 1.358948 2.200141 2.234376 1.400984 0.000000 6 C 3.402588 4.405113 4.376906 3.308914 2.511613 7 C 2.514523 3.627965 3.672067 2.573576 1.483078 8 C 5.868711 6.881560 6.843297 5.767038 5.070208 9 C 4.748262 5.866097 5.869311 4.720453 3.871644 10 C 2.495972 1.475460 2.579200 3.670221 3.616734 11 I 3.339910 3.963702 5.029301 5.141044 4.191053 12 H 1.086886 2.172578 3.288172 3.293232 2.186011 13 H 3.265541 2.178180 1.077157 2.230900 3.293511 14 H 3.265778 3.292464 2.229944 1.077155 2.178919 15 H 3.809351 4.540224 4.195756 3.079185 2.767264 16 H 3.211589 4.193223 4.411511 3.622840 2.736350 17 H 2.624909 3.926917 4.300903 3.403258 2.089500 18 H 3.304665 4.267737 4.049790 2.787509 2.100610 19 H 6.807053 7.881148 7.858024 6.733912 5.994940 20 H 5.812057 6.803798 6.922785 6.007079 5.236491 21 H 6.144177 7.000464 6.762717 5.673522 5.234960 22 H 5.227575 6.306630 6.141546 4.865984 4.164880 23 H 4.808102 6.057490 6.284980 5.222038 4.142850 24 H 2.650947 2.091650 3.333532 4.228592 3.899905 25 H 2.984807 2.125603 3.186900 4.245216 4.133142 26 H 3.337758 2.103737 2.706223 3.988531 4.261280 6 7 8 9 10 6 C 0.000000 7 C 1.542757 0.000000 8 C 2.559304 3.925087 0.000000 9 C 1.544215 2.546187 1.542169 0.000000 10 C 5.657246 4.969504 8.027270 7.097601 0.000000 11 I 4.372154 4.501569 5.802799 5.307232 4.006665 12 H 3.633910 2.862037 5.884762 4.795033 2.815604 13 H 5.322616 4.699684 7.715206 6.821152 2.890393 14 H 3.434301 2.876322 5.672770 4.692892 4.699613 15 H 1.100560 2.175722 2.789634 2.175677 5.840804 16 H 1.097342 2.166413 2.796990 2.176944 5.249393 17 H 2.175930 1.095116 4.218066 2.781809 5.101781 18 H 2.190748 1.097279 4.241859 2.807333 5.682652 19 H 3.515763 4.731343 1.097394 2.191013 9.034522 20 H 2.826904 4.251802 1.097175 2.187874 7.800759 21 H 2.815058 4.245975 1.098758 2.192770 8.187140 22 H 2.182077 2.774167 2.174510 1.102064 7.639295 23 H 2.171069 2.769697 2.168986 1.100256 7.192645 24 H 5.576773 5.073079 7.772954 6.950365 1.098428 25 H 6.348576 5.452578 8.774804 7.724963 1.094555 26 H 6.234304 5.675694 8.561151 7.735643 1.092832 11 12 13 14 15 11 I 0.000000 12 H 2.609527 0.000000 13 H 5.833398 4.264823 0.000000 14 H 6.026006 4.273313 2.771523 0.000000 15 H 4.999489 4.276522 5.002429 2.942072 0.000000 16 H 3.403216 3.239696 5.351532 3.983790 1.771878 17 H 4.231709 2.573184 5.369236 3.861240 3.081995 18 H 5.593484 3.777933 4.992352 2.747365 2.532508 19 H 6.661168 6.761647 8.746144 6.591717 3.793189 20 H 5.151010 5.697103 7.793550 6.072977 3.160720 21 H 6.304654 6.328998 7.531559 5.424835 2.596060 22 H 6.265142 5.403491 7.058029 4.640913 2.534971 23 H 5.076203 4.627248 7.302361 5.356592 3.079650 24 H 3.106855 2.589834 3.772095 5.278155 5.872430 25 H 4.660277 3.189265 3.443144 5.263307 6.614251 26 H 4.692346 3.796161 2.614743 4.911390 6.245937 16 17 18 19 20 16 H 0.000000 17 H 2.513286 0.000000 18 H 3.085225 1.774502 0.000000 19 H 3.808187 4.899292 4.918832 0.000000 20 H 2.619266 4.437476 4.803367 1.774151 0.000000 21 H 3.146407 4.776994 4.461081 1.774819 1.775251 22 H 3.087741 3.105323 2.584128 2.504637 3.090464 23 H 2.515731 2.552812 3.134216 2.518947 2.516315 24 H 4.980269 5.079902 5.936500 8.765185 7.409458 25 H 6.016750 5.451870 6.075789 9.739913 8.592331 26 H 5.826856 5.957217 6.342343 9.608967 8.326473 21 22 23 24 25 21 H 0.000000 22 H 2.548880 0.000000 23 H 3.090449 1.767633 0.000000 24 H 8.013963 7.625192 6.955984 0.000000 25 H 8.999364 8.201782 7.726558 1.798863 0.000000 26 H 8.598996 8.265917 7.946901 1.787911 1.787374 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471645 1.438565 0.670246 2 7 0 -1.284050 2.278547 -0.022302 3 6 0 -0.493673 3.209401 -0.708741 4 6 0 0.819303 2.919163 -0.415261 5 7 0 0.814605 1.818979 0.452108 6 6 0 2.546466 0.107887 -0.165164 7 6 0 2.002255 1.062522 0.917706 8 6 0 4.321755 -1.652940 -0.710942 9 6 0 3.760351 -0.691605 0.356273 10 6 0 -2.746471 2.104488 -0.111798 11 53 0 -1.439908 -1.682089 -0.021839 12 1 0 -0.798777 0.539995 1.186848 13 1 0 -0.916012 3.977416 -1.334881 14 1 0 1.728437 3.392230 -0.746841 15 1 0 2.840467 0.685835 -1.054418 16 1 0 1.749242 -0.581865 -0.469853 17 1 0 1.699341 0.491898 1.801963 18 1 0 2.767456 1.786302 1.225328 19 1 0 5.193962 -2.199502 -0.330418 20 1 0 3.565807 -2.390195 -1.008915 21 1 0 4.633781 -1.106631 -1.611750 22 1 0 4.553982 -0.000337 0.683143 23 1 0 3.459177 -1.270584 1.242072 24 1 0 -2.954027 1.027113 -0.164024 25 1 0 -3.242895 2.543705 0.759237 26 1 0 -3.108769 2.587757 -1.022552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5579231 0.4416480 0.2596626 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 589.7639181752 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3468 LenP2D= 15656. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710057368 A.U. after 13 cycles Convg = 0.3252D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3468 LenP2D= 15656. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737898 0.000209408 0.000601614 2 7 0.000334281 -0.000222788 -0.000663627 3 6 0.000066594 0.000087057 -0.000086561 4 6 0.000087989 0.000043131 0.000169180 5 7 0.001137665 -0.000245735 -0.000694590 6 6 -0.000729073 -0.000146107 0.000276215 7 6 -0.000279357 0.000166608 -0.000056205 8 6 -0.000144949 -0.000451688 0.000148187 9 6 -0.000008885 -0.000069281 -0.000044433 10 6 0.000019743 -0.000123372 0.000329803 11 53 0.000059097 -0.000356422 0.000142081 12 1 -0.000642989 0.000762010 0.000388813 13 1 0.000085064 -0.000061308 0.000018311 14 1 -0.000096015 -0.000105680 -0.000070897 15 1 -0.000026694 0.000159589 0.000006954 16 1 0.000764236 0.000152765 -0.000496944 17 1 -0.000026823 -0.000061009 0.000035636 18 1 0.000023323 0.000036786 -0.000007838 19 1 -0.000042477 -0.000050151 -0.000051009 20 1 0.000166059 0.000242177 0.000064977 21 1 -0.000039243 -0.000004756 -0.000032536 22 1 0.000064179 0.000077580 0.000052926 23 1 -0.000015927 -0.000044718 -0.000005737 24 1 -0.000004322 0.000018887 -0.000002621 25 1 -0.000064494 -0.000071380 -0.000064992 26 1 0.000050915 0.000058394 0.000043291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137665 RMS 0.000297882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000908636 RMS 0.000166956 Search for a local minimum. Step number 35 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 30 32 33 34 35 DE= -1.22D-04 DEPred=-4.30D-05 R= 2.83D+00 SS= 1.41D+00 RLast= 3.20D-01 DXNew= 1.4217D+00 9.6079D-01 Trust test= 2.83D+00 RLast= 3.20D-01 DXMaxT set to 9.61D-01 ITU= 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00017 0.00085 0.00187 0.00289 0.00444 Eigenvalues --- 0.00526 0.00696 0.00819 0.01031 0.01255 Eigenvalues --- 0.01477 0.01782 0.02202 0.02462 0.02539 Eigenvalues --- 0.03486 0.03906 0.04136 0.04535 0.04741 Eigenvalues --- 0.05125 0.05226 0.05485 0.05726 0.06658 Eigenvalues --- 0.07209 0.07593 0.07873 0.08278 0.08947 Eigenvalues --- 0.09477 0.10996 0.11417 0.12336 0.12453 Eigenvalues --- 0.15485 0.15905 0.15988 0.16119 0.16223 Eigenvalues --- 0.16816 0.17334 0.19450 0.20067 0.22822 Eigenvalues --- 0.24820 0.26781 0.27321 0.27748 0.28527 Eigenvalues --- 0.32634 0.33703 0.34110 0.35963 0.36692 Eigenvalues --- 0.36882 0.37162 0.37205 0.37217 0.37227 Eigenvalues --- 0.37230 0.37230 0.37243 0.37247 0.37257 Eigenvalues --- 0.37278 0.37710 0.38248 0.39187 0.43113 Eigenvalues --- 0.51212 0.56932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.19186016D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48844 0.10981 -0.13494 -0.22218 -0.24112 Iteration 1 RMS(Cart)= 0.05731037 RMS(Int)= 0.00280150 Iteration 2 RMS(Cart)= 0.00257300 RMS(Int)= 0.00193993 Iteration 3 RMS(Cart)= 0.00002213 RMS(Int)= 0.00193992 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00193992 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56696 -0.00014 0.00043 0.00169 0.00288 2.56985 R2 2.56804 -0.00091 -0.00054 0.00041 0.00308 2.57112 R3 2.05392 -0.00059 -0.00728 -0.00416 -0.00725 2.04666 R4 2.64722 -0.00005 0.00059 0.00040 0.00031 2.64753 R5 2.78822 -0.00006 -0.00080 -0.00140 -0.00220 2.78602 R6 2.60088 0.00014 0.00036 -0.00098 -0.00182 2.59906 R7 2.03553 0.00001 -0.00007 -0.00014 -0.00021 2.03532 R8 2.64748 0.00006 -0.00076 0.00086 0.00008 2.64756 R9 2.03553 0.00001 -0.00012 -0.00022 -0.00034 2.03519 R10 2.80261 0.00046 0.00053 -0.00131 -0.00267 2.79994 R11 2.91539 0.00027 -0.00098 0.00071 -0.00110 2.91429 R12 2.91814 0.00022 0.00053 0.00131 0.00089 2.91903 R13 2.07976 0.00005 0.00023 -0.00006 0.00016 2.07992 R14 2.07368 0.00039 0.00040 -0.00016 -0.00226 2.07142 R15 2.06947 -0.00001 -0.00021 -0.00063 -0.00084 2.06863 R16 2.07356 0.00000 0.00025 -0.00041 -0.00017 2.07339 R17 2.91428 0.00029 -0.00070 0.00077 -0.00028 2.91399 R18 2.07377 0.00008 -0.00016 -0.00025 -0.00041 2.07337 R19 2.07336 -0.00005 0.00003 -0.00081 -0.00077 2.07259 R20 2.07635 -0.00003 0.00012 -0.00047 -0.00036 2.07599 R21 2.08260 -0.00001 -0.00003 -0.00057 -0.00060 2.08200 R22 2.07918 0.00003 0.00007 -0.00048 -0.00041 2.07877 R23 2.07573 -0.00002 0.00028 -0.00006 0.00022 2.07595 R24 2.06841 -0.00002 0.00000 -0.00035 -0.00035 2.06806 R25 2.06515 0.00009 -0.00029 -0.00005 -0.00034 2.06481 R26 4.93129 0.00039 0.06245 0.06025 0.12525 5.05654 R27 6.43115 -0.00029 -0.11043 -0.08912 -0.20198 6.22917 R28 9.73400 -0.00004 -0.11123 -0.07475 -0.18545 9.54855 A1 1.88718 0.00045 0.00131 0.00056 -0.00041 1.88677 A2 2.18163 -0.00041 0.00996 0.00178 0.00436 2.18599 A3 2.20509 -0.00004 -0.00745 -0.00187 -0.00049 2.20459 A4 1.90000 -0.00023 -0.00145 -0.00079 -0.00067 1.89933 A5 2.15407 0.00037 -0.00160 0.00360 0.00086 2.15493 A6 2.22420 -0.00015 0.00197 -0.00390 -0.00289 2.22131 A7 1.86881 -0.00009 0.00035 0.00031 0.00060 1.86941 A8 2.13815 -0.00002 0.00040 0.00023 0.00066 2.13882 A9 2.27621 0.00011 -0.00075 -0.00056 -0.00127 2.27494 A10 1.86964 -0.00003 0.00028 0.00093 0.00174 1.87138 A11 2.27432 0.00018 -0.00154 0.00089 -0.00092 2.27341 A12 2.13921 -0.00015 0.00126 -0.00182 -0.00082 2.13839 A13 1.89904 -0.00010 -0.00052 -0.00103 -0.00135 1.89769 A14 2.17097 0.00013 -0.00309 0.00279 0.00292 2.17389 A15 2.20461 -0.00003 0.00252 -0.00500 -0.00653 2.19809 A16 1.93976 0.00038 0.00072 0.00405 0.00366 1.94342 A17 1.91391 -0.00012 -0.00109 -0.00135 -0.00044 1.91348 A18 1.90452 -0.00032 0.00311 -0.00334 -0.00196 1.90256 A19 1.91211 -0.00002 -0.00104 -0.00161 -0.00323 1.90888 A20 1.91710 -0.00004 -0.00130 0.00007 0.00071 1.91781 A21 1.87529 0.00011 -0.00042 0.00210 0.00117 1.87647 A22 1.95816 -0.00017 -0.00183 -0.00551 -0.00801 1.95014 A23 1.87314 -0.00001 -0.00096 0.00030 -0.00110 1.87205 A24 1.88601 0.00013 0.00191 0.00248 0.00525 1.89126 A25 1.91974 0.00001 0.00128 0.00074 0.00266 1.92240 A26 1.93793 0.00006 -0.00102 0.00135 0.00004 1.93797 A27 1.88622 -0.00001 0.00072 0.00082 0.00144 1.88767 A28 1.93890 0.00003 0.00056 0.00044 0.00067 1.93957 A29 1.93478 -0.00012 -0.00087 -0.00259 -0.00557 1.92920 A30 1.93991 0.00002 0.00023 -0.00014 0.00138 1.94129 A31 1.88295 0.00006 0.00012 0.00028 0.00094 1.88389 A32 1.88201 -0.00001 0.00001 -0.00007 -0.00026 1.88174 A33 1.88295 0.00003 -0.00006 0.00221 0.00303 1.88598 A34 1.95544 0.00019 -0.00139 -0.00143 -0.00306 1.95238 A35 1.91930 -0.00010 0.00184 0.00027 0.00196 1.92126 A36 1.90617 -0.00006 -0.00054 0.00043 0.00016 1.90633 A37 1.91145 0.00001 0.00028 0.00017 0.00109 1.91254 A38 1.90578 -0.00010 -0.00002 -0.00053 -0.00105 1.90473 A39 1.86336 0.00005 -0.00011 0.00122 0.00107 1.86443 A40 1.88166 0.00001 -0.00047 0.00120 0.00073 1.88239 A41 1.93256 -0.00008 0.00122 0.00113 0.00234 1.93490 A42 1.90390 0.00004 -0.00033 -0.00173 -0.00205 1.90185 A43 1.92380 -0.00001 0.00071 0.00005 0.00075 1.92456 A44 1.90866 0.00001 0.00030 -0.00051 -0.00022 1.90844 A45 1.91282 0.00004 -0.00141 -0.00016 -0.00157 1.91125 A46 1.11013 -0.00022 0.04019 0.02666 0.06984 1.17997 A47 1.53785 -0.00005 0.03893 0.02898 0.07093 1.60878 A48 0.47026 0.00010 0.00424 0.00191 0.00590 0.47616 A49 2.16251 0.00005 -0.08635 -0.06265 -0.14409 2.01842 A50 2.58198 0.00033 -0.01737 -0.00129 -0.02242 2.55956 A51 2.12368 0.00021 -0.00664 -0.00175 -0.00924 2.11444 D1 0.00991 -0.00009 0.00435 0.00083 0.00561 0.01552 D2 3.05218 -0.00016 -0.00893 -0.01048 -0.01884 3.03334 D3 -2.99319 -0.00010 -0.01862 -0.00245 -0.02295 -3.01614 D4 0.04907 -0.00018 -0.03190 -0.01376 -0.04739 0.00168 D5 -0.01314 0.00007 -0.00404 -0.00154 -0.00575 -0.01888 D6 -3.02197 0.00008 0.00479 0.02387 0.02878 -2.99319 D7 2.98760 0.00005 0.02170 0.00216 0.02368 3.01128 D8 -0.02123 0.00006 0.03053 0.02757 0.05821 0.03698 D9 1.30828 -0.00030 0.05507 0.02056 0.07445 1.38273 D10 -1.66971 -0.00035 0.02650 0.01642 0.04062 -1.62908 D11 -0.00282 0.00007 -0.00298 0.00022 -0.00329 -0.00612 D12 3.13440 -0.00002 -0.00287 -0.00223 -0.00517 3.12923 D13 -3.03999 0.00011 0.01113 0.01156 0.02206 -3.01793 D14 0.09723 0.00002 0.01124 0.00910 0.02018 0.11741 D15 -0.63928 0.00002 -0.04089 -0.03636 -0.07738 -0.71666 D16 1.46651 -0.00003 -0.03959 -0.03487 -0.07459 1.39192 D17 -2.71024 -0.00001 -0.04079 -0.03547 -0.07640 -2.78664 D18 2.38386 -0.00006 -0.05688 -0.04954 -0.10630 2.27756 D19 -1.79354 -0.00011 -0.05559 -0.04805 -0.10351 -1.89705 D20 0.31290 -0.00009 -0.05679 -0.04866 -0.10532 0.20758 D21 -0.00512 -0.00002 0.00048 -0.00115 -0.00025 -0.00537 D22 3.13336 -0.00006 -0.00010 -0.00039 -0.00008 3.13328 D23 3.14131 0.00007 0.00036 0.00157 0.00182 -3.14005 D24 -0.00339 0.00004 -0.00022 0.00233 0.00199 -0.00140 D25 0.01133 -0.00003 0.00217 0.00168 0.00369 0.01502 D26 3.01693 -0.00003 -0.00737 -0.02359 -0.03052 2.98641 D27 -3.12745 0.00000 0.00270 0.00099 0.00354 -3.12391 D28 -0.12185 0.00000 -0.00684 -0.02429 -0.03067 -0.15252 D29 1.64939 -0.00001 0.04601 0.02791 0.07468 1.72406 D30 -0.46132 0.00009 0.04618 0.03014 0.07695 -0.38437 D31 -2.49163 0.00005 0.04486 0.02776 0.07315 -2.41848 D32 -1.33606 0.00001 0.05671 0.05734 0.11456 -1.22150 D33 2.83642 0.00011 0.05687 0.05957 0.11683 2.95325 D34 0.80611 0.00006 0.05556 0.05719 0.11303 0.91914 D35 -3.11753 0.00021 -0.00045 0.00389 0.00404 -3.11349 D36 -1.03390 0.00009 -0.00198 0.00121 -0.00073 -1.03463 D37 1.05312 0.00012 -0.00090 0.00357 0.00283 1.05595 D38 1.04891 0.00008 0.00112 0.00416 0.00600 1.05491 D39 3.13253 -0.00004 -0.00041 0.00148 0.00123 3.13376 D40 -1.06362 -0.00002 0.00067 0.00384 0.00479 -1.05884 D41 -1.00080 0.00020 0.00045 0.00435 0.00597 -0.99482 D42 1.08283 0.00008 -0.00108 0.00167 0.00120 1.08403 D43 -3.11333 0.00010 -0.00001 0.00403 0.00476 -3.10857 D44 -3.14115 -0.00013 -0.00667 0.01100 0.00251 -3.13864 D45 -1.01108 -0.00006 -0.00596 0.01042 0.00319 -1.00789 D46 1.02827 -0.00009 -0.00535 0.01230 0.00571 1.03397 D47 -1.02335 -0.00005 -0.00827 0.01086 0.00218 -1.02117 D48 1.10672 0.00002 -0.00756 0.01029 0.00286 1.10958 D49 -3.13712 -0.00001 -0.00696 0.01217 0.00538 -3.13174 D50 1.03269 0.00005 -0.01018 0.01250 0.00211 1.03480 D51 -3.12043 0.00012 -0.00947 0.01193 0.00278 -3.11764 D52 -1.08108 0.00009 -0.00887 0.01381 0.00530 -1.07578 D53 -0.06475 -0.00013 -0.02716 -0.02139 -0.04473 -0.10948 D54 2.06570 0.00011 -0.02509 -0.01848 -0.04101 2.02470 D55 -2.13871 0.00013 -0.02733 -0.01914 -0.04380 -2.18250 D56 3.12385 0.00005 -0.00302 0.01529 0.01264 3.13649 D57 0.98931 0.00004 -0.00462 0.01581 0.01145 1.00076 D58 -1.04534 0.00003 -0.00463 0.01454 0.01015 -1.03519 D59 -1.06590 0.00006 -0.00307 0.01422 0.01057 -1.05533 D60 3.08274 0.00005 -0.00467 0.01473 0.00939 3.09212 D61 1.04809 0.00005 -0.00468 0.01347 0.00808 1.05617 D62 1.02819 0.00003 -0.00357 0.01519 0.01159 1.03978 D63 -1.10635 0.00002 -0.00517 0.01570 0.01040 -1.09595 D64 -3.14100 0.00002 -0.00518 0.01444 0.00910 -3.13190 D65 0.30305 -0.00003 -0.00194 -0.02694 -0.02697 0.27608 D66 2.42958 -0.00003 -0.00170 -0.02781 -0.02896 2.40061 D67 -1.82472 0.00001 -0.00165 -0.02660 -0.02720 -1.85192 D68 1.05927 0.00017 -0.04177 -0.03084 -0.06392 0.99535 D69 1.26271 0.00004 -0.02849 -0.03283 -0.05528 1.20742 D70 0.20453 0.00027 0.00864 0.01400 0.03068 0.23521 D71 -2.47517 -0.00014 0.03770 0.00781 0.04553 -2.42964 D72 -0.03720 0.00022 -0.01607 0.02895 0.01823 -0.01897 D73 0.37367 -0.00018 0.01607 0.02888 0.04587 0.41954 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.239107 0.001800 NO RMS Displacement 0.057627 0.001200 NO Predicted change in Energy=-6.789730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886365 1.028599 -0.866576 2 7 0 1.783132 1.736263 -0.128768 3 6 0 1.119232 2.304597 0.966252 4 6 0 -0.202221 1.934398 0.874903 5 7 0 -0.334440 1.149769 -0.278247 6 6 0 -1.773989 -0.828445 0.251217 7 6 0 -1.538229 0.382200 -0.674560 8 6 0 -3.256680 -2.856568 0.726838 9 6 0 -3.007469 -1.644878 -0.193772 10 6 0 3.234573 1.728872 -0.387261 11 53 0 2.081036 -2.031640 -1.088604 12 1 0 1.132608 0.392587 -1.707911 13 1 0 1.626022 2.904054 1.703708 14 1 0 -1.034011 2.158416 1.521292 15 1 0 -1.920139 -0.480464 1.285128 16 1 0 -0.881813 -1.465191 0.240483 17 1 0 -1.383837 0.044834 -1.704441 18 1 0 -2.400265 1.060861 -0.662716 19 1 0 -4.137834 -3.424564 0.403186 20 1 0 -2.394277 -3.534040 0.713033 21 1 0 -3.424004 -2.539414 1.765234 22 1 0 -3.901857 -1.001669 -0.207754 23 1 0 -2.854520 -1.999949 -1.223634 24 1 0 3.528909 0.697753 -0.625926 25 1 0 3.486058 2.396629 -1.217024 26 1 0 3.757650 2.054993 0.514918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359905 0.000000 3 C 2.245363 1.401012 0.000000 4 C 2.244602 2.233437 1.375365 0.000000 5 N 1.360579 2.202369 2.235076 1.401029 0.000000 6 C 3.431553 4.401731 4.324114 3.239251 2.503191 7 C 2.516616 3.628060 3.667420 2.568088 1.481666 8 C 5.899010 6.872109 6.770787 5.683750 5.059686 9 C 4.770962 5.863975 5.828693 4.671477 3.868109 10 C 2.496839 1.474298 2.576455 3.666995 3.617333 11 I 3.292658 3.899632 4.893919 4.979767 4.075851 12 H 1.083047 2.173095 3.287416 3.290878 2.183916 13 H 3.266617 2.178621 1.077046 2.229265 3.293793 14 H 3.265921 3.291991 2.228429 1.076976 2.178327 15 H 3.844939 4.541717 4.134733 2.991836 2.759754 16 H 3.251311 4.181817 4.329229 3.524421 2.721528 17 H 2.612208 3.920890 4.301684 3.408766 2.087138 18 H 3.293104 4.271075 4.072747 2.821123 2.103177 19 H 6.832681 7.872418 7.795965 6.665587 5.987878 20 H 5.837418 6.777572 6.818984 5.893652 5.211875 21 H 6.183560 6.998781 6.689081 5.584584 5.227934 22 H 5.242433 6.310437 6.125440 4.845611 4.166548 23 H 4.826367 6.055232 6.254232 5.188221 4.143101 24 H 2.674025 2.091269 3.305075 4.207506 3.905209 25 H 2.958500 2.126109 3.221339 4.265350 4.127004 26 H 3.347579 2.101104 2.688355 3.978028 4.265412 6 7 8 9 10 6 C 0.000000 7 C 1.542176 0.000000 8 C 2.556926 3.925126 0.000000 9 C 1.544684 2.549287 1.542019 0.000000 10 C 5.659790 4.967465 8.025201 7.098078 0.000000 11 I 4.254882 4.370027 5.698030 5.181041 3.995495 12 H 3.711793 2.863789 5.979203 4.856347 2.819226 13 H 5.253700 4.693441 7.614449 6.764794 2.888017 14 H 3.328964 2.868962 5.542696 4.615303 4.695518 15 H 1.100646 2.174953 2.782787 2.173773 5.852273 16 H 1.096148 2.163571 2.795079 2.176988 5.247927 17 H 2.177024 1.094672 4.223363 2.788086 5.089270 18 H 2.190199 1.097190 4.243885 2.812405 5.680978 19 H 3.514355 4.734019 1.097179 2.191203 9.029679 20 H 2.813943 4.242071 1.096767 2.183400 7.784141 21 H 2.818193 4.247890 1.098568 2.193491 8.196838 22 H 2.183686 2.778442 2.174941 1.101746 7.643083 23 H 2.171440 2.776462 2.167918 1.100039 7.188928 24 H 5.587431 5.077186 7.778649 6.956932 1.098545 25 H 6.342313 5.440188 8.765797 7.716651 1.094372 26 H 6.243620 5.679738 8.565581 7.743262 1.092653 11 12 13 14 15 11 I 0.000000 12 H 2.675806 0.000000 13 H 5.689036 4.264982 0.000000 14 H 5.837092 4.270847 2.768578 0.000000 15 H 4.904095 4.363457 4.919901 2.793686 0.000000 16 H 3.296333 3.362361 5.246005 3.846318 1.771748 17 H 4.086116 2.540362 5.371208 3.872333 3.082382 18 H 5.461410 3.744357 5.020787 2.800208 2.529880 19 H 6.545228 6.841413 8.658222 6.484871 3.789950 20 H 5.052873 5.806745 7.654626 5.908271 3.142679 21 H 6.221550 6.435999 7.425489 5.276475 2.594492 22 H 6.134472 5.435095 7.033193 4.604376 2.535263 23 H 4.937504 4.675034 7.259052 5.304797 3.078277 24 H 3.124099 2.646900 3.730408 5.250173 5.893423 25 H 4.647596 3.129837 3.499698 5.290193 6.615541 26 H 4.699243 3.820393 2.584176 4.897295 6.265704 16 17 18 19 20 16 H 0.000000 17 H 2.512953 0.000000 18 H 3.082597 1.775001 0.000000 19 H 3.803589 4.905437 4.926899 0.000000 20 H 2.605952 4.435483 4.796440 1.774255 0.000000 21 H 3.153023 4.783227 4.461498 1.774322 1.776723 22 H 3.088113 3.110573 2.591486 2.509852 3.087645 23 H 2.514196 2.564219 3.144763 2.514551 2.513153 24 H 4.988332 5.071940 5.940396 8.765359 7.401690 25 H 6.009682 5.429953 6.061380 9.728057 8.571832 26 H 5.830233 5.949889 6.347837 9.611279 8.314009 21 22 23 24 25 21 H 0.000000 22 H 2.546701 0.000000 23 H 3.090092 1.767906 0.000000 24 H 8.033672 7.634081 6.955790 0.000000 25 H 9.000408 8.194409 7.715755 1.799282 0.000000 26 H 8.616729 8.278495 7.948956 1.787721 1.786085 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664628 1.390561 0.729023 2 7 0 -1.542814 2.117714 -0.012177 3 6 0 -0.827824 3.055206 -0.768968 4 6 0 0.503519 2.888555 -0.466672 5 7 0 0.588631 1.856238 0.476704 6 6 0 2.483919 0.345089 -0.148018 7 6 0 1.835836 1.211864 0.950617 8 6 0 4.421501 -1.221014 -0.723317 9 6 0 3.761201 -0.354002 0.367608 10 6 0 -2.982372 1.811530 -0.098657 11 53 0 -1.207548 -1.767445 -0.028497 12 1 0 -0.918438 0.522604 1.325028 13 1 0 -1.308551 3.741262 -1.445914 14 1 0 1.371746 3.405769 -0.838892 15 1 0 2.736869 0.974673 -1.014656 16 1 0 1.758910 -0.404648 -0.485354 17 1 0 1.573454 0.592139 1.813985 18 1 0 2.523251 1.996963 1.289597 19 1 0 5.329698 -1.707475 -0.346044 20 1 0 3.733130 -2.005564 -1.060254 21 1 0 4.702099 -0.616183 -1.596412 22 1 0 4.482531 0.395643 0.730321 23 1 0 3.503940 -0.990326 1.227256 24 1 0 -3.090794 0.720960 -0.174172 25 1 0 -3.513896 2.185290 0.781932 26 1 0 -3.391536 2.279052 -0.997488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5656784 0.4610397 0.2694101 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 591.5254276511 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3471 LenP2D= 15693. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710046218 A.U. after 14 cycles Convg = 0.3225D-08 -V/T = 2.0253 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3471 LenP2D= 15693. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000782659 -0.000268619 0.001883472 2 7 0.000020613 0.000081159 -0.001507170 3 6 0.000052425 -0.000093298 -0.000214293 4 6 -0.000087278 0.000158392 0.000037319 5 7 0.002506529 0.000083988 -0.000821894 6 6 -0.002176739 -0.000225975 0.000104033 7 6 -0.000527884 -0.000079684 -0.000120939 8 6 -0.000199019 -0.000192840 -0.000305513 9 6 0.000503019 -0.000003873 0.000099426 10 6 0.000124591 -0.000334494 0.000583527 11 53 0.000492447 -0.000260764 0.000336510 12 1 -0.001070017 0.001193986 0.000599661 13 1 0.000245882 -0.000041697 -0.000050203 14 1 -0.000127395 -0.000106262 -0.000017316 15 1 0.000017876 0.000256539 0.000096968 16 1 0.001244749 -0.000451400 -0.000678493 17 1 -0.000100425 -0.000376866 -0.000047944 18 1 -0.000057701 0.000376368 -0.000069618 19 1 -0.000160380 -0.000155761 -0.000097820 20 1 0.000154789 -0.000260235 0.000462475 21 1 0.000144019 -0.000008512 0.000093736 22 1 -0.000052538 0.000351015 -0.000008942 23 1 0.000009346 0.000041807 -0.000102068 24 1 -0.000261549 0.000152819 -0.000110140 25 1 -0.000110998 -0.000025512 -0.000157873 26 1 0.000198297 0.000189719 0.000013097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506529 RMS 0.000581313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001757012 RMS 0.000331458 Search for a local minimum. Step number 36 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 DE= 1.11D-05 DEPred=-6.79D-05 R=-1.64D-01 Trust test=-1.64D-01 RLast= 5.19D-01 DXMaxT set to 4.80D-01 ITU= -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00038 0.00078 0.00181 0.00292 0.00438 Eigenvalues --- 0.00517 0.00708 0.00881 0.01039 0.01255 Eigenvalues --- 0.01468 0.01647 0.02200 0.02494 0.02673 Eigenvalues --- 0.03487 0.03925 0.04340 0.04608 0.04765 Eigenvalues --- 0.05123 0.05347 0.05492 0.05758 0.06593 Eigenvalues --- 0.07174 0.07593 0.07852 0.08255 0.08955 Eigenvalues --- 0.09416 0.10682 0.11401 0.12274 0.12477 Eigenvalues --- 0.15397 0.15929 0.15985 0.16110 0.16221 Eigenvalues --- 0.16785 0.17512 0.19412 0.20074 0.22766 Eigenvalues --- 0.24760 0.26685 0.27284 0.27697 0.28507 Eigenvalues --- 0.32256 0.33737 0.34161 0.35955 0.36568 Eigenvalues --- 0.36954 0.37151 0.37204 0.37213 0.37227 Eigenvalues --- 0.37229 0.37233 0.37241 0.37247 0.37258 Eigenvalues --- 0.37297 0.37629 0.38581 0.39193 0.42930 Eigenvalues --- 0.49018 0.56401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.47578081D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.66042 -0.47294 0.50619 0.45050 -0.14417 Iteration 1 RMS(Cart)= 0.05750963 RMS(Int)= 0.00250307 Iteration 2 RMS(Cart)= 0.00243924 RMS(Int)= 0.00180254 Iteration 3 RMS(Cart)= 0.00002138 RMS(Int)= 0.00180251 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00180251 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56985 -0.00092 -0.00317 0.00049 -0.00334 2.56651 R2 2.57112 -0.00176 -0.00477 -0.00008 -0.00827 2.56285 R3 2.04666 -0.00106 0.00296 -0.00075 -0.00180 2.04487 R4 2.64753 -0.00029 0.00022 -0.00020 0.00071 2.64824 R5 2.78602 -0.00009 0.00173 0.00006 0.00180 2.78781 R6 2.59906 0.00037 0.00256 -0.00140 0.00226 2.60132 R7 2.03532 0.00006 0.00018 0.00003 0.00021 2.03553 R8 2.64756 0.00014 0.00023 0.00093 0.00111 2.64867 R9 2.03519 0.00006 0.00028 -0.00007 0.00021 2.03540 R10 2.79994 0.00135 0.00443 0.00018 0.00603 2.80597 R11 2.91429 0.00035 0.00185 0.00008 0.00298 2.91727 R12 2.91903 -0.00038 -0.00030 -0.00011 0.00049 2.91952 R13 2.07992 0.00017 -0.00023 0.00013 -0.00010 2.07982 R14 2.07142 0.00106 0.00371 0.00018 0.00662 2.07803 R15 2.06863 0.00014 0.00066 0.00006 0.00072 2.06935 R16 2.07339 0.00028 0.00002 0.00011 0.00013 2.07352 R17 2.91399 0.00041 0.00065 0.00005 0.00104 2.91503 R18 2.07337 0.00025 0.00026 0.00017 0.00043 2.07380 R19 2.07259 0.00038 0.00108 0.00009 0.00123 2.07382 R20 2.07599 0.00006 0.00005 0.00010 0.00014 2.07613 R21 2.08200 0.00026 0.00031 0.00022 0.00052 2.08252 R22 2.07877 0.00008 0.00026 -0.00001 0.00025 2.07902 R23 2.07595 -0.00018 -0.00057 0.00004 -0.00053 2.07542 R24 2.06806 0.00007 0.00007 0.00015 0.00022 2.06829 R25 2.06481 0.00017 0.00051 0.00008 0.00059 2.06540 R26 5.05654 0.00057 -0.10694 0.03457 -0.07511 4.98143 R27 6.22917 -0.00035 0.13697 -0.04010 0.09938 6.32854 R28 9.54855 0.00023 0.08650 -0.03995 0.04608 9.59463 A1 1.88677 0.00096 0.00262 -0.00028 0.00443 1.89120 A2 2.18599 -0.00098 -0.00040 -0.00147 0.00521 2.19120 A3 2.20459 0.00006 -0.00494 0.00286 -0.01098 2.19361 A4 1.89933 -0.00031 -0.00106 0.00038 -0.00218 1.89715 A5 2.15493 0.00009 0.00062 0.00210 0.00365 2.15858 A6 2.22131 0.00021 0.00223 -0.00268 0.00037 2.22168 A7 1.86941 -0.00017 -0.00010 -0.00028 -0.00033 1.86908 A8 2.13882 -0.00017 -0.00048 -0.00049 -0.00099 2.13783 A9 2.27494 0.00033 0.00058 0.00075 0.00130 2.27624 A10 1.87138 -0.00025 -0.00195 0.00072 -0.00186 1.86953 A11 2.27341 0.00026 0.00134 0.00030 0.00194 2.27535 A12 2.13839 -0.00001 0.00061 -0.00102 -0.00009 2.13830 A13 1.89769 -0.00023 0.00056 -0.00061 -0.00002 1.89767 A14 2.17389 -0.00021 -0.00385 0.00229 -0.00503 2.16887 A15 2.19809 0.00046 0.00720 -0.00202 0.00921 2.20730 A16 1.94342 0.00034 -0.00020 -0.00065 0.00013 1.94355 A17 1.91348 -0.00008 -0.00243 0.00106 -0.00316 1.91031 A18 1.90256 -0.00046 0.00274 -0.00115 0.00326 1.90582 A19 1.90888 0.00008 0.00469 -0.00077 0.00437 1.91325 A20 1.91781 0.00005 -0.00519 0.00081 -0.00602 1.91179 A21 1.87647 0.00006 0.00039 0.00074 0.00145 1.87791 A22 1.95014 0.00056 0.00548 0.00183 0.00715 1.95729 A23 1.87205 -0.00013 0.00209 -0.00087 0.00182 1.87387 A24 1.89126 -0.00020 -0.00552 -0.00011 -0.00614 1.88512 A25 1.92240 -0.00047 -0.00235 -0.00176 -0.00456 1.91783 A26 1.93797 0.00012 0.00125 0.00090 0.00269 1.94066 A27 1.88767 0.00011 -0.00116 -0.00008 -0.00126 1.88641 A28 1.93957 0.00002 -0.00100 0.00050 -0.00008 1.93949 A29 1.92920 0.00016 0.00606 -0.00122 0.00680 1.93601 A30 1.94129 -0.00007 -0.00179 0.00002 -0.00308 1.93822 A31 1.88389 -0.00001 -0.00010 -0.00010 -0.00083 1.88306 A32 1.88174 0.00006 0.00073 -0.00027 0.00066 1.88240 A33 1.88598 -0.00018 -0.00410 0.00110 -0.00367 1.88231 A34 1.95238 0.00003 0.00191 -0.00009 0.00186 1.95424 A35 1.92126 -0.00018 -0.00144 -0.00006 -0.00146 1.91980 A36 1.90633 -0.00003 -0.00084 0.00009 -0.00081 1.90552 A37 1.91254 0.00023 -0.00051 0.00043 -0.00055 1.91198 A38 1.90473 -0.00005 0.00131 -0.00046 0.00129 1.90603 A39 1.86443 0.00000 -0.00053 0.00010 -0.00042 1.86401 A40 1.88239 -0.00031 -0.00106 0.00085 -0.00021 1.88218 A41 1.93490 -0.00022 -0.00277 -0.00019 -0.00296 1.93194 A42 1.90185 0.00037 0.00273 -0.00063 0.00209 1.90394 A43 1.92456 0.00004 -0.00002 -0.00044 -0.00045 1.92410 A44 1.90844 0.00014 -0.00074 0.00048 -0.00027 1.90817 A45 1.91125 -0.00002 0.00186 -0.00004 0.00182 1.91306 A46 1.17997 -0.00024 -0.07756 0.01278 -0.06848 1.11149 A47 1.60878 -0.00022 -0.07073 0.01244 -0.06207 1.54671 A48 0.47616 0.00001 0.00009 0.00140 0.00212 0.47828 A49 2.01842 0.00026 0.13689 -0.03221 0.10164 2.12006 A50 2.55956 0.00015 0.04024 0.00036 0.04421 2.60377 A51 2.11444 -0.00008 0.01909 0.00096 0.02096 2.13541 D1 0.01552 0.00016 -0.00560 0.00420 -0.00190 0.01362 D2 3.03334 0.00008 0.01203 0.00235 0.01397 3.04731 D3 -3.01614 -0.00022 0.01612 -0.00637 0.01088 -3.00526 D4 0.00168 -0.00029 0.03375 -0.00822 0.02675 0.02843 D5 -0.01888 -0.00015 0.00544 -0.00400 0.00172 -0.01716 D6 -2.99319 -0.00032 -0.02553 -0.00165 -0.02705 -3.02024 D7 3.01128 0.00015 -0.01592 0.00636 -0.00978 3.00150 D8 0.03698 -0.00002 -0.04690 0.00871 -0.03855 -0.00157 D9 1.38273 0.00005 -0.09870 0.01918 -0.07767 1.30505 D10 -1.62908 -0.00042 -0.07392 0.00697 -0.06393 -1.69301 D11 -0.00612 -0.00010 0.00360 -0.00276 0.00136 -0.00476 D12 3.12923 -0.00009 0.00415 -0.00557 -0.00134 3.12789 D13 -3.01793 -0.00001 -0.01479 -0.00127 -0.01553 -3.03346 D14 0.11741 0.00000 -0.01424 -0.00408 -0.01822 0.09919 D15 -0.71666 0.00019 0.09962 -0.02338 0.07631 -0.64035 D16 1.39192 -0.00009 0.09727 -0.02350 0.07384 1.46576 D17 -2.78664 -0.00001 0.09960 -0.02408 0.07559 -2.71105 D18 2.27756 0.00006 0.12044 -0.02527 0.09510 2.37266 D19 -1.89705 -0.00022 0.11809 -0.02538 0.09264 -1.80441 D20 0.20758 -0.00014 0.12042 -0.02596 0.09438 0.30197 D21 -0.00537 0.00002 -0.00023 0.00029 -0.00024 -0.00561 D22 3.13328 0.00004 -0.00030 -0.00055 -0.00137 3.13191 D23 -3.14005 0.00001 -0.00083 0.00340 0.00276 -3.13730 D24 -0.00140 0.00003 -0.00091 0.00256 0.00163 0.00023 D25 0.01502 0.00007 -0.00321 0.00228 -0.00093 0.01409 D26 2.98641 0.00016 0.02746 0.00041 0.02690 3.01331 D27 -3.12391 0.00005 -0.00314 0.00304 0.00009 -3.12383 D28 -0.15252 0.00014 0.02753 0.00117 0.02791 -0.12461 D29 1.72406 -0.00012 -0.10044 0.01088 -0.09055 1.63352 D30 -0.38437 0.00020 -0.10225 0.01253 -0.09042 -0.47479 D31 -2.41848 0.00025 -0.09915 0.01313 -0.08676 -2.50524 D32 -1.22150 -0.00023 -0.13617 0.01339 -0.12324 -1.34475 D33 2.95325 0.00009 -0.13798 0.01504 -0.12311 2.83014 D34 0.91914 0.00014 -0.13489 0.01564 -0.11945 0.79969 D35 -3.11349 0.00038 0.00421 0.00819 0.01184 -3.10165 D36 -1.03463 0.00027 0.00880 0.00710 0.01569 -1.01894 D37 1.05595 0.00017 0.00662 0.00644 0.01286 1.06881 D38 1.05491 0.00011 0.00008 0.00887 0.00840 1.06330 D39 3.13376 0.00000 0.00467 0.00778 0.01225 -3.13718 D40 -1.05884 -0.00010 0.00249 0.00712 0.00942 -1.04942 D41 -0.99482 0.00035 -0.00058 0.00803 0.00657 -0.98825 D42 1.08403 0.00024 0.00401 0.00694 0.01042 1.09445 D43 -3.10857 0.00014 0.00182 0.00628 0.00759 -3.10098 D44 -3.13864 -0.00031 0.00099 0.00107 0.00375 -3.13488 D45 -1.00789 -0.00013 0.00062 0.00151 0.00329 -1.00460 D46 1.03397 -0.00025 -0.00133 0.00165 0.00147 1.03544 D47 -1.02117 -0.00013 0.00096 0.00146 0.00280 -1.01836 D48 1.10958 0.00005 0.00059 0.00190 0.00234 1.11192 D49 -3.13174 -0.00007 -0.00137 0.00204 0.00052 -3.13122 D50 1.03480 0.00002 0.00113 0.00239 0.00360 1.03840 D51 -3.11764 0.00020 0.00076 0.00283 0.00314 -3.11450 D52 -1.07578 0.00008 -0.00120 0.00297 0.00132 -1.07446 D53 -0.10948 -0.00013 0.06612 -0.00563 0.05715 -0.05234 D54 2.02470 0.00003 0.06435 -0.00666 0.05558 2.08027 D55 -2.18250 0.00018 0.06729 -0.00669 0.05830 -2.12420 D56 3.13649 0.00001 -0.00410 0.00859 0.00399 3.14048 D57 1.00076 0.00006 -0.00319 0.00843 0.00498 1.00574 D58 -1.03519 -0.00004 -0.00301 0.00833 0.00506 -1.03013 D59 -1.05533 0.00012 -0.00085 0.00799 0.00741 -1.04792 D60 3.09212 0.00017 0.00006 0.00783 0.00839 3.10052 D61 1.05617 0.00007 0.00024 0.00773 0.00847 1.06465 D62 1.03978 -0.00004 -0.00316 0.00858 0.00528 1.04506 D63 -1.09595 0.00001 -0.00225 0.00842 0.00627 -1.08968 D64 -3.13190 -0.00009 -0.00208 0.00832 0.00635 -3.12555 D65 0.27608 -0.00014 0.02627 -0.01095 0.01331 0.28939 D66 2.40061 -0.00002 0.02872 -0.01114 0.01686 2.41747 D67 -1.85192 -0.00005 0.02741 -0.01094 0.01529 -1.83664 D68 0.99535 0.00072 0.10151 -0.00746 0.08702 1.08237 D69 1.20742 0.00071 0.08983 -0.00395 0.08118 1.28860 D70 0.23521 -0.00014 -0.05440 -0.00343 -0.06490 0.17031 D71 -2.42964 -0.00017 -0.08376 0.00334 -0.08069 -2.51034 D72 -0.01897 0.00005 -0.01789 0.00185 -0.02084 -0.03981 D73 0.41954 -0.00003 -0.05899 0.01069 -0.04913 0.37041 Item Value Threshold Converged? Maximum Force 0.001757 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.266967 0.001800 NO RMS Displacement 0.058373 0.001200 NO Predicted change in Energy=-6.896997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876977 0.988889 -0.816785 2 7 0 1.782047 1.727978 -0.124588 3 6 0 1.121273 2.378815 0.925971 4 6 0 -0.206274 2.022477 0.851374 5 7 0 -0.341819 1.164132 -0.248352 6 6 0 -1.772554 -0.839825 0.254880 7 6 0 -1.559781 0.406102 -0.631442 8 6 0 -3.242980 -2.889277 0.687454 9 6 0 -3.011559 -1.645529 -0.195183 10 6 0 3.233951 1.696259 -0.384059 11 53 0 2.156995 -2.075474 -1.079967 12 1 0 1.110324 0.286052 -1.605773 13 1 0 1.634865 3.016936 1.625463 14 1 0 -1.039139 2.299689 1.475560 15 1 0 -1.895626 -0.527359 1.302987 16 1 0 -0.879085 -1.478615 0.201147 17 1 0 -1.440947 0.103420 -1.677102 18 1 0 -2.417206 1.087990 -0.569589 19 1 0 -4.126247 -3.450243 0.356606 20 1 0 -2.379413 -3.565219 0.646369 21 1 0 -3.398334 -2.604859 1.737210 22 1 0 -3.907396 -1.004174 -0.170755 23 1 0 -2.876246 -1.963119 -1.239790 24 1 0 3.507167 0.664310 -0.642167 25 1 0 3.495293 2.373385 -1.203273 26 1 0 3.765709 1.995261 0.522805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358138 0.000000 3 C 2.242492 1.401387 0.000000 4 C 2.241538 2.234424 1.376562 0.000000 5 N 1.356204 2.200920 2.234978 1.401616 0.000000 6 C 3.393033 4.401454 4.379982 3.316899 2.513183 7 C 2.512326 3.629335 3.674940 2.577478 1.484856 8 C 5.854652 6.872361 6.845173 5.777005 5.071744 9 C 4.737854 5.862097 5.876447 4.734889 3.876149 10 C 2.498589 1.475248 2.577881 3.669858 3.617694 11 I 3.331371 3.939490 4.993715 5.109630 4.175009 12 H 1.082096 2.173538 3.284738 3.284231 2.173094 13 H 3.263731 2.178475 1.077156 2.231133 3.294138 14 H 3.262597 3.293390 2.230625 1.077088 2.178903 15 H 3.805229 4.544204 4.205909 3.091849 2.771662 16 H 3.195076 4.179708 4.405288 3.623964 2.734010 17 H 2.626209 3.929017 4.303299 3.405934 2.091535 18 H 3.304931 4.270987 4.052624 2.789377 2.101481 19 H 6.790802 7.871052 7.863750 6.749938 5.998360 20 H 5.786605 6.777171 6.903949 5.998909 5.226765 21 H 6.141352 7.005435 6.776575 5.690887 5.243094 22 H 5.223014 6.311619 6.159134 4.889138 4.173836 23 H 4.793743 6.047112 6.286738 5.233230 4.145596 24 H 2.655888 2.091726 3.330326 4.226692 3.901231 25 H 2.986935 2.124929 3.188994 4.248095 4.134924 26 H 3.339470 2.103681 2.702350 3.985642 4.261132 6 7 8 9 10 6 C 0.000000 7 C 1.543753 0.000000 8 C 2.559204 3.928380 0.000000 9 C 1.544943 2.550915 1.542567 0.000000 10 C 5.648456 4.970470 8.007866 7.085874 0.000000 11 I 4.330127 4.491527 5.739841 5.261335 3.983728 12 H 3.611179 2.844854 5.856011 4.765573 2.826846 13 H 5.325750 4.702748 7.717291 6.829538 2.887809 14 H 3.447391 2.880311 5.692398 4.716626 4.699107 15 H 1.100596 2.173973 2.787992 2.177182 5.839791 16 H 1.099648 2.169956 2.795436 2.175404 5.228705 17 H 2.175368 1.095054 4.218375 2.778800 5.105268 18 H 2.193580 1.097257 4.252142 2.822332 5.686825 19 H 3.516319 4.736495 1.097408 2.191802 9.011525 20 H 2.819452 4.251586 1.097421 2.189299 7.762396 21 H 2.820604 4.249315 1.098643 2.191815 8.184534 22 H 2.183054 2.777122 2.175221 1.102024 7.637844 23 H 2.171166 2.777837 2.169454 1.100171 7.173411 24 H 5.562604 5.073534 7.743407 6.930291 1.098265 25 H 6.340437 5.454445 8.756414 7.714080 1.094490 26 H 6.227508 5.676139 8.544445 7.726721 1.092965 11 12 13 14 15 11 I 0.000000 12 H 2.636057 0.000000 13 H 5.790044 4.263068 0.000000 14 H 5.990663 4.262574 2.772582 0.000000 15 H 4.949633 4.261251 5.013022 2.958978 0.000000 16 H 3.348921 3.215082 5.344025 3.990655 1.775471 17 H 4.248451 2.558794 5.371790 3.863201 3.079861 18 H 5.584917 3.763011 4.995835 2.747711 2.527437 19 H 6.590361 6.725512 8.753560 6.621481 3.796651 20 H 5.077260 5.664159 7.771603 6.072975 3.145439 21 H 6.251273 6.313549 7.546533 5.448748 2.600517 22 H 6.225045 5.376009 7.079009 4.674693 2.538993 23 H 5.037031 4.591890 7.304844 5.377696 3.080379 24 H 3.085620 2.610837 3.765967 5.275237 5.864629 25 H 4.647428 3.194846 3.446316 5.267129 6.614958 26 H 4.661300 3.808321 2.607714 4.907849 6.246840 16 17 18 19 20 16 H 0.000000 17 H 2.519195 0.000000 18 H 3.089872 1.774554 0.000000 19 H 3.802045 4.896461 4.937025 0.000000 20 H 2.608280 4.442764 4.809608 1.774433 0.000000 21 H 3.158249 4.777412 4.463302 1.774992 1.774943 22 H 3.087729 3.095031 2.599400 2.511825 3.092147 23 H 2.509919 2.553803 3.157397 2.514462 2.524116 24 H 4.954040 5.086209 5.939946 8.729038 7.362137 25 H 5.995455 5.453780 6.083703 9.717806 8.555721 26 H 5.809078 5.960530 6.343887 9.589792 8.288349 21 22 23 24 25 21 H 0.000000 22 H 2.541981 0.000000 23 H 3.089811 1.767960 0.000000 24 H 8.002178 7.614579 6.928816 0.000000 25 H 8.997302 8.202061 7.707341 1.798865 0.000000 26 H 8.599965 8.267658 7.930389 1.787578 1.787581 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515594 1.428767 0.680502 2 7 0 -1.370918 2.223992 -0.012733 3 6 0 -0.624998 3.173358 -0.724206 4 6 0 0.701855 2.939666 -0.441769 5 7 0 0.750093 1.855055 0.444696 6 6 0 2.526244 0.183737 -0.161993 7 6 0 1.970548 1.147623 0.908193 8 6 0 4.334176 -1.544961 -0.702839 9 6 0 3.761385 -0.584075 0.359293 10 6 0 -2.825342 1.989396 -0.090021 11 53 0 -1.362655 -1.715477 -0.022526 12 1 0 -0.789356 0.534718 1.225171 13 1 0 -1.084101 3.910821 -1.361101 14 1 0 1.588500 3.440682 -0.792429 15 1 0 2.798775 0.754121 -1.062937 16 1 0 1.741369 -0.532006 -0.446441 17 1 0 1.701172 0.587687 1.809887 18 1 0 2.715689 1.903446 1.186527 19 1 0 5.210844 -2.081843 -0.318762 20 1 0 3.586138 -2.290548 -1.000952 21 1 0 4.642447 -0.998108 -1.604469 22 1 0 4.542637 0.127184 0.672685 23 1 0 3.478376 -1.159727 1.253109 24 1 0 -2.989415 0.904236 -0.131172 25 1 0 -3.332753 2.416369 0.780690 26 1 0 -3.213486 2.448845 -1.002613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580253 0.4493214 0.2624118 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 590.1192005176 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15664. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710144568 A.U. after 13 cycles Convg = 0.2664D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15664. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044256 0.000313755 -0.000141922 2 7 0.000051602 -0.000120632 0.000085336 3 6 -0.000299044 -0.000308444 -0.000152597 4 6 -0.000135953 0.000035410 0.000153171 5 7 -0.000808616 0.000081342 0.000699336 6 6 0.000106234 -0.000697933 0.000252653 7 6 0.000117748 -0.000123335 0.000327750 8 6 -0.000033563 -0.000253466 0.000215099 9 6 0.000186017 0.000261882 0.000001732 10 6 -0.000011729 0.000023774 0.000048369 11 53 0.000135615 -0.000411412 0.000149917 12 1 0.001064265 -0.000208471 -0.001116140 13 1 0.000052371 0.000035568 -0.000075371 14 1 -0.000062666 -0.000014465 0.000010038 15 1 0.000073798 -0.000223250 0.000089578 16 1 -0.000114490 0.001396216 -0.000248214 17 1 0.000102709 0.000183606 -0.000141290 18 1 -0.000016259 -0.000098030 0.000079186 19 1 -0.000059832 0.000030282 -0.000051169 20 1 0.000057707 0.000387537 -0.000119165 21 1 -0.000066573 -0.000085400 0.000080813 22 1 -0.000051920 -0.000008180 0.000021932 23 1 -0.000000324 -0.000030532 -0.000067597 24 1 -0.000217127 -0.000225309 0.000022188 25 1 0.000032591 -0.000022085 -0.000096335 26 1 -0.000058306 0.000081572 -0.000027298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396216 RMS 0.000312103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000995489 RMS 0.000232256 Search for a local minimum. Step number 37 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -9.83D-05 DEPred=-6.90D-07 R= 1.43D+02 SS= 1.41D+00 RLast= 4.55D-01 DXNew= 8.0793D-01 1.3649D+00 Trust test= 1.43D+02 RLast= 4.55D-01 DXMaxT set to 8.08D-01 ITU= 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00013 0.00077 0.00166 0.00280 0.00379 Eigenvalues --- 0.00509 0.00720 0.00890 0.01078 0.01270 Eigenvalues --- 0.01300 0.01739 0.02047 0.02548 0.02660 Eigenvalues --- 0.03477 0.03918 0.04308 0.04574 0.04767 Eigenvalues --- 0.05131 0.05335 0.05513 0.05758 0.06536 Eigenvalues --- 0.07314 0.07674 0.07911 0.08285 0.08748 Eigenvalues --- 0.09478 0.10424 0.11438 0.12416 0.12593 Eigenvalues --- 0.15445 0.15921 0.15995 0.16165 0.16292 Eigenvalues --- 0.17090 0.17469 0.19280 0.19966 0.22769 Eigenvalues --- 0.25638 0.26845 0.27605 0.28286 0.28981 Eigenvalues --- 0.33068 0.33890 0.34177 0.35961 0.36545 Eigenvalues --- 0.37021 0.37170 0.37204 0.37225 0.37228 Eigenvalues --- 0.37230 0.37238 0.37239 0.37259 0.37278 Eigenvalues --- 0.37317 0.37911 0.39141 0.40192 0.47426 Eigenvalues --- 0.56097 0.66359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.57028768D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94083 0.78798 -1.36770 0.26136 0.37753 Iteration 1 RMS(Cart)= 0.03445661 RMS(Int)= 0.00133251 Iteration 2 RMS(Cart)= 0.00124676 RMS(Int)= 0.00089003 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00089003 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56651 -0.00041 0.00077 0.00019 0.00070 2.56721 R2 2.56285 0.00097 0.00062 -0.00003 -0.00083 2.56203 R3 2.04487 0.00100 -0.00371 -0.00289 -0.00830 2.03656 R4 2.64824 0.00008 0.00022 -0.00023 0.00035 2.64859 R5 2.78781 -0.00024 -0.00106 0.00007 -0.00099 2.78683 R6 2.60132 -0.00009 -0.00031 -0.00119 -0.00102 2.60031 R7 2.03553 0.00000 -0.00009 0.00006 -0.00003 2.03550 R8 2.64867 -0.00019 0.00029 0.00057 0.00077 2.64944 R9 2.03540 0.00005 -0.00012 -0.00002 -0.00015 2.03526 R10 2.80597 -0.00058 -0.00017 0.00104 0.00160 2.80757 R11 2.91727 -0.00037 0.00016 -0.00096 -0.00010 2.91717 R12 2.91952 -0.00006 0.00035 -0.00028 0.00041 2.91993 R13 2.07982 0.00001 -0.00001 0.00040 0.00039 2.08022 R14 2.07803 -0.00051 -0.00028 0.00061 0.00140 2.07943 R15 2.06935 0.00010 -0.00038 0.00035 -0.00003 2.06932 R16 2.07352 -0.00005 -0.00015 0.00034 0.00019 2.07370 R17 2.91503 0.00004 0.00022 -0.00028 -0.00003 2.91500 R18 2.07380 0.00005 -0.00019 0.00030 0.00010 2.07391 R19 2.07382 -0.00025 -0.00004 0.00003 0.00014 2.07397 R20 2.07613 0.00006 -0.00033 0.00032 -0.00001 2.07612 R21 2.08252 0.00004 -0.00038 0.00056 0.00018 2.08270 R22 2.07902 0.00008 -0.00024 0.00021 -0.00003 2.07899 R23 2.07542 0.00015 -0.00019 0.00038 0.00019 2.07561 R24 2.06829 0.00005 -0.00030 0.00031 0.00002 2.06831 R25 2.06540 -0.00002 0.00001 0.00001 0.00002 2.06543 R26 4.98143 0.00010 0.04318 0.06925 0.11112 5.09255 R27 6.32854 0.00030 -0.08973 -0.07776 -0.16671 6.16184 R28 9.59463 -0.00010 -0.10309 -0.08461 -0.18771 9.40692 A1 1.89120 -0.00036 0.00076 0.00022 0.00177 1.89297 A2 2.19120 -0.00025 0.00125 -0.00030 0.00404 2.19525 A3 2.19361 0.00059 -0.00141 0.00395 -0.00185 2.19177 A4 1.89715 0.00015 -0.00090 -0.00020 -0.00175 1.89540 A5 2.15858 -0.00039 0.00090 0.00128 0.00250 2.16108 A6 2.22168 0.00024 -0.00140 -0.00211 -0.00321 2.21847 A7 1.86908 0.00026 0.00051 0.00012 0.00068 1.86976 A8 2.13783 -0.00020 0.00023 -0.00111 -0.00091 2.13692 A9 2.27624 -0.00006 -0.00074 0.00100 0.00022 2.27646 A10 1.86953 -0.00025 0.00045 0.00050 0.00061 1.87013 A11 2.27535 0.00017 0.00008 0.00012 0.00038 2.27573 A12 2.13830 0.00008 -0.00053 -0.00063 -0.00099 2.13731 A13 1.89767 0.00020 -0.00086 -0.00075 -0.00148 1.89619 A14 2.16887 -0.00012 0.00142 0.00187 0.00170 2.17057 A15 2.20730 -0.00009 -0.00270 -0.00118 -0.00198 2.20532 A16 1.94355 -0.00021 0.00284 -0.00128 0.00212 1.94567 A17 1.91031 0.00017 -0.00143 0.00157 -0.00086 1.90945 A18 1.90582 -0.00026 -0.00063 -0.00154 -0.00107 1.90475 A19 1.91325 0.00000 0.00005 -0.00022 0.00023 1.91348 A20 1.91179 0.00036 -0.00223 0.00123 -0.00215 1.90964 A21 1.87791 -0.00006 0.00134 0.00030 0.00171 1.87962 A22 1.95729 -0.00044 -0.00357 0.00237 -0.00139 1.95591 A23 1.87387 -0.00005 0.00013 -0.00142 -0.00114 1.87274 A24 1.88512 0.00024 0.00138 -0.00008 0.00127 1.88639 A25 1.91783 0.00028 0.00079 -0.00178 -0.00098 1.91686 A26 1.94066 0.00004 0.00086 0.00064 0.00158 1.94224 A27 1.88641 -0.00006 0.00052 0.00016 0.00065 1.88706 A28 1.93949 -0.00003 -0.00016 0.00046 0.00059 1.94007 A29 1.93601 -0.00007 -0.00130 -0.00119 -0.00176 1.93425 A30 1.93822 0.00008 0.00024 0.00020 -0.00017 1.93804 A31 1.88306 0.00015 0.00085 0.00008 0.00077 1.88383 A32 1.88240 -0.00003 0.00017 -0.00016 0.00008 1.88248 A33 1.88231 -0.00010 0.00026 0.00064 0.00057 1.88288 A34 1.95424 0.00015 -0.00139 0.00011 -0.00160 1.95263 A35 1.91980 0.00008 0.00059 0.00078 0.00156 1.92136 A36 1.90552 -0.00014 -0.00028 -0.00049 -0.00076 1.90476 A37 1.91198 -0.00018 0.00072 0.00025 0.00091 1.91289 A38 1.90603 0.00007 -0.00021 -0.00044 -0.00039 1.90563 A39 1.86401 0.00002 0.00065 -0.00024 0.00036 1.86437 A40 1.88218 -0.00042 -0.00027 0.00018 -0.00009 1.88209 A41 1.93194 0.00014 0.00039 0.00018 0.00057 1.93251 A42 1.90394 -0.00003 -0.00005 -0.00041 -0.00046 1.90348 A43 1.92410 0.00012 0.00065 -0.00015 0.00051 1.92461 A44 1.90817 0.00017 -0.00059 0.00087 0.00027 1.90845 A45 1.91306 0.00002 -0.00016 -0.00064 -0.00080 1.91226 A46 1.11149 -0.00021 0.01471 0.02649 0.03906 1.15055 A47 1.54671 -0.00005 0.01955 0.02633 0.04352 1.59023 A48 0.47828 0.00021 0.00486 0.00442 0.00946 0.48774 A49 2.12006 -0.00055 -0.04114 -0.06939 -0.11171 2.00834 A50 2.60377 0.00093 0.00405 -0.00106 0.00485 2.60862 A51 2.13541 0.00028 0.00269 0.00057 0.00367 2.13907 D1 0.01362 -0.00016 0.00102 0.00758 0.00829 0.02191 D2 3.04731 -0.00018 -0.01046 -0.00212 -0.01285 3.03446 D3 -3.00526 0.00001 -0.00678 -0.02565 -0.03215 -3.03741 D4 0.02843 -0.00002 -0.01826 -0.03535 -0.05329 -0.02486 D5 -0.01716 0.00013 -0.00124 -0.00670 -0.00769 -0.02486 D6 -3.02024 0.00019 0.01081 -0.00611 0.00489 -3.01535 D7 3.00150 -0.00010 0.00689 0.02622 0.03317 3.03467 D8 -0.00157 -0.00004 0.01895 0.02681 0.04575 0.04418 D9 1.30505 -0.00012 0.00321 0.05360 0.05827 1.36332 D10 -1.69301 0.00014 -0.00626 0.01506 0.01073 -1.68228 D11 -0.00476 0.00011 -0.00039 -0.00552 -0.00565 -0.01041 D12 3.12789 0.00004 -0.00164 -0.00506 -0.00661 3.12128 D13 -3.03346 0.00019 0.01145 0.00435 0.01592 -3.01754 D14 0.09919 0.00012 0.01020 0.00482 0.01496 0.11415 D15 -0.64035 -0.00005 -0.00678 -0.03955 -0.04633 -0.68668 D16 1.46576 -0.00008 -0.00590 -0.03952 -0.04542 1.42034 D17 -2.71105 0.00001 -0.00589 -0.04046 -0.04635 -2.75740 D18 2.37266 -0.00009 -0.02035 -0.05093 -0.07129 2.30137 D19 -1.80441 -0.00013 -0.01948 -0.05090 -0.07038 -1.87479 D20 0.30197 -0.00004 -0.01946 -0.05184 -0.07131 0.23066 D21 -0.00561 -0.00003 -0.00037 0.00139 0.00094 -0.00467 D22 3.13191 -0.00008 -0.00019 -0.00044 -0.00090 3.13101 D23 -3.13730 0.00004 0.00100 0.00089 0.00201 -3.13529 D24 0.00023 0.00000 0.00118 -0.00093 0.00017 0.00040 D25 0.01409 -0.00006 0.00100 0.00322 0.00410 0.01820 D26 3.01331 -0.00012 -0.01071 0.00292 -0.00843 3.00489 D27 -3.12383 -0.00002 0.00083 0.00487 0.00576 -3.11807 D28 -0.12461 -0.00008 -0.01087 0.00457 -0.00677 -0.13138 D29 1.63352 -0.00005 0.00603 0.02260 0.02842 1.66194 D30 -0.47479 -0.00010 0.00710 0.02430 0.03121 -0.44357 D31 -2.50524 -0.00012 0.00572 0.02489 0.03039 -2.47485 D32 -1.34475 0.00000 0.01982 0.02320 0.04313 -1.30162 D33 2.83014 -0.00005 0.02090 0.02490 0.04592 2.87606 D34 0.79969 -0.00007 0.01951 0.02549 0.04510 0.84478 D35 -3.10165 0.00002 0.00714 0.01408 0.02124 -3.08040 D36 -1.01894 -0.00013 0.00553 0.01262 0.01828 -1.00067 D37 1.06881 -0.00001 0.00723 0.01207 0.01946 1.08827 D38 1.06330 0.00004 0.00619 0.01413 0.02015 1.08345 D39 -3.13718 -0.00012 0.00457 0.01268 0.01718 -3.12000 D40 -1.04942 0.00001 0.00628 0.01213 0.01837 -1.03105 D41 -0.98825 0.00016 0.00576 0.01376 0.01920 -0.96905 D42 1.09445 0.00001 0.00415 0.01231 0.01623 1.11069 D43 -3.10098 0.00013 0.00585 0.01176 0.01742 -3.08356 D44 -3.13488 0.00004 0.00289 -0.00156 0.00207 -3.13281 D45 -1.00460 -0.00004 0.00327 -0.00061 0.00324 -1.00136 D46 1.03544 -0.00004 0.00424 -0.00074 0.00412 1.03957 D47 -1.01836 0.00012 0.00297 -0.00057 0.00254 -1.01583 D48 1.11192 0.00005 0.00336 0.00038 0.00370 1.11562 D49 -3.13122 0.00004 0.00433 0.00025 0.00459 -3.12664 D50 1.03840 0.00026 0.00330 0.00039 0.00348 1.04188 D51 -3.11450 0.00018 0.00368 0.00134 0.00464 -3.10986 D52 -1.07446 0.00018 0.00465 0.00120 0.00553 -1.06893 D53 -0.05234 -0.00007 0.00172 -0.01802 -0.01812 -0.07046 D54 2.08027 -0.00026 0.00342 -0.01981 -0.01754 2.06273 D55 -2.12420 -0.00009 0.00301 -0.01922 -0.01748 -2.14168 D56 3.14048 0.00006 0.00835 0.00996 0.01819 -3.12452 D57 1.00574 -0.00001 0.00803 0.00871 0.01664 1.02238 D58 -1.03013 0.00003 0.00697 0.00911 0.01592 -1.01421 D59 -1.04792 0.00019 0.00847 0.00956 0.01837 -1.02955 D60 3.10052 0.00012 0.00815 0.00832 0.01682 3.11734 D61 1.06465 0.00016 0.00708 0.00872 0.01610 1.08075 D62 1.04506 0.00008 0.00808 0.00971 0.01781 1.06287 D63 -1.08968 0.00000 0.00776 0.00846 0.01626 -1.07342 D64 -3.12555 0.00004 0.00670 0.00887 0.01554 -3.11001 D65 0.28939 -0.00009 -0.00791 -0.01634 -0.02531 0.26408 D66 2.41747 -0.00007 -0.00834 -0.01646 -0.02517 2.39230 D67 -1.83664 -0.00008 -0.00756 -0.01628 -0.02438 -1.86102 D68 1.08237 -0.00061 0.00538 -0.02520 -0.02320 1.05917 D69 1.28860 -0.00043 0.00548 -0.01516 -0.01200 1.27660 D70 0.17031 -0.00021 -0.00552 -0.00128 -0.01026 0.16005 D71 -2.51034 0.00003 -0.01109 0.01862 0.00707 -2.50327 D72 -0.03981 -0.00047 0.00621 -0.00393 -0.00028 -0.04009 D73 0.37041 -0.00031 0.00510 0.01892 0.02325 0.39366 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.185419 0.001800 NO RMS Displacement 0.034651 0.001200 NO Predicted change in Energy=-5.888266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871520 1.007840 -0.836610 2 7 0 1.783866 1.732434 -0.137940 3 6 0 1.134317 2.348606 0.940404 4 6 0 -0.192957 1.992225 0.871305 5 7 0 -0.341488 1.166936 -0.252310 6 6 0 -1.780673 -0.828500 0.258025 7 6 0 -1.562232 0.411547 -0.635045 8 6 0 -3.237523 -2.886641 0.688059 9 6 0 -3.003284 -1.651587 -0.205943 10 6 0 3.234449 1.699132 -0.401594 11 53 0 2.090128 -2.054640 -0.981847 12 1 0 1.087774 0.352054 -1.664030 13 1 0 1.655938 2.964923 1.653352 14 1 0 -1.018450 2.247352 1.514285 15 1 0 -1.925269 -0.507204 1.300919 16 1 0 -0.880348 -1.460276 0.224466 17 1 0 -1.439509 0.101194 -1.677989 18 1 0 -2.417645 1.096796 -0.581264 19 1 0 -4.097489 -3.471713 0.337952 20 1 0 -2.358106 -3.543231 0.684611 21 1 0 -3.432777 -2.589768 1.727647 22 1 0 -3.906331 -1.019789 -0.207655 23 1 0 -2.843432 -1.981261 -1.243298 24 1 0 3.511394 0.660745 -0.628449 25 1 0 3.490490 2.352111 -1.241827 26 1 0 3.767635 2.028714 0.493775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358511 0.000000 3 C 2.241538 1.401573 0.000000 4 C 2.240334 2.234703 1.376023 0.000000 5 N 1.355767 2.202271 2.235377 1.402025 0.000000 6 C 3.406537 4.406939 4.365411 3.294457 2.512660 7 C 2.513830 3.631560 3.674998 2.577314 1.485703 8 C 5.863090 6.872589 6.825282 5.753807 5.069793 9 C 4.741771 5.862851 5.868168 4.726073 3.877032 10 C 2.500111 1.474724 2.575524 3.667872 3.618403 11 I 3.299225 3.892031 4.898693 5.002376 4.101650 12 H 1.077703 2.172312 3.281990 3.279993 2.167897 13 H 3.262729 2.178101 1.077141 2.230729 3.294544 14 H 3.261148 3.293625 2.230247 1.077011 2.178631 15 H 3.832285 4.565520 4.200796 3.071257 2.779141 16 H 3.207260 4.174060 4.367954 3.579200 2.723955 17 H 2.621217 3.927192 4.304814 3.410101 2.091415 18 H 3.300260 4.272384 4.061888 2.803745 2.103226 19 H 6.792425 7.867653 7.849258 6.736799 5.997751 20 H 5.784189 6.757601 6.853918 5.946764 5.208670 21 H 6.168076 7.026750 6.772417 5.676656 5.252535 22 H 5.228261 6.321229 6.170272 4.901584 4.182328 23 H 4.785498 6.035332 6.272064 5.223520 4.141609 24 H 2.670719 2.091284 3.310689 4.212400 3.904153 25 H 2.971577 2.124884 3.211494 4.261763 4.131324 26 H 3.346579 2.102899 2.690013 3.978712 4.264293 6 7 8 9 10 6 C 0.000000 7 C 1.543699 0.000000 8 C 2.557985 3.928772 0.000000 9 C 1.545159 2.552896 1.542552 0.000000 10 C 5.654685 4.971973 8.006440 7.083424 0.000000 11 I 4.245445 4.420643 5.644881 5.167913 3.966985 12 H 3.649108 2.843393 5.893188 4.783027 2.831355 13 H 5.305403 4.702458 7.688859 6.817441 2.883874 14 H 3.408818 2.878454 5.653743 4.701114 4.696625 15 H 1.100803 2.173443 2.785557 2.177696 5.864226 16 H 1.100387 2.169665 2.793870 2.174559 5.225453 17 H 2.174597 1.095039 4.214047 2.772102 5.101811 18 H 2.194745 1.097356 4.260417 2.835039 5.686937 19 H 3.515765 4.738561 1.097463 2.192252 9.002326 20 H 2.808055 4.244429 1.097497 2.188072 7.742020 21 H 2.826889 4.253134 1.098636 2.191671 8.208546 22 H 2.184461 2.779601 2.175946 1.102118 7.643355 23 H 2.170780 2.781542 2.169138 1.100155 7.155026 24 H 5.568631 5.079746 7.737249 6.925779 1.098366 25 H 6.336482 5.446464 8.742719 7.698815 1.094500 26 H 6.245236 5.683040 8.559831 7.738188 1.092977 11 12 13 14 15 11 I 0.000000 12 H 2.694859 0.000000 13 H 5.685843 4.260859 0.000000 14 H 5.865243 4.257936 2.772472 0.000000 15 H 4.871242 4.313661 5.000492 2.907821 0.000000 16 H 3.260704 3.274823 5.296872 3.928004 1.777345 17 H 4.194112 2.539742 5.374065 3.869612 3.078961 18 H 5.514711 3.743660 5.007743 2.769991 2.521480 19 H 6.483562 6.746561 8.732840 6.600905 3.799232 20 H 4.977929 5.706440 7.707599 6.001157 3.128042 21 H 6.174966 6.371277 7.533601 5.410381 2.606099 22 H 6.134151 5.379969 7.090848 4.688192 2.542271 23 H 4.941028 4.590835 7.286951 5.368053 3.080407 24 H 3.085159 2.653611 3.736116 5.256245 5.885904 25 H 4.631204 3.154604 3.481836 5.285610 6.631114 26 H 4.654597 3.827397 2.584641 4.898556 6.284227 16 17 18 19 20 16 H 0.000000 17 H 2.523923 0.000000 18 H 3.090486 1.775043 0.000000 19 H 3.795886 4.888204 4.953596 0.000000 20 H 2.595034 4.439317 4.809973 1.775033 0.000000 21 H 3.170205 4.776269 4.466802 1.775084 1.775369 22 H 3.088256 3.082806 2.614518 2.519158 3.092070 23 H 2.505884 2.548838 3.177109 2.508875 2.528265 24 H 4.951120 5.091765 5.945239 8.712419 7.338159 25 H 5.982352 5.437072 6.076037 9.694847 8.524805 26 H 5.818017 5.962067 6.346800 9.598914 8.282976 21 22 23 24 25 21 H 0.000000 22 H 2.536628 0.000000 23 H 3.089356 1.768258 0.000000 24 H 8.021130 7.617342 6.909562 0.000000 25 H 9.009526 8.194643 7.674418 1.799274 0.000000 26 H 8.642844 8.287046 7.924868 1.787843 1.787095 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655536 1.387087 0.714634 2 7 0 -1.580383 2.085027 0.005346 3 6 0 -0.917769 3.050786 -0.764498 4 6 0 0.426391 2.931137 -0.495506 5 7 0 0.570264 1.897459 0.440701 6 6 0 2.478464 0.376115 -0.157417 7 6 0 1.849584 1.302078 0.905649 8 6 0 4.404550 -1.221394 -0.687927 9 6 0 3.761431 -0.303239 0.371722 10 6 0 -3.010673 1.730189 -0.050983 11 53 0 -1.173180 -1.785499 -0.028081 12 1 0 -0.852119 0.521958 1.326477 13 1 0 -1.440579 3.718719 -1.428401 14 1 0 1.267746 3.478166 -0.886447 15 1 0 2.714989 0.961981 -1.058852 16 1 0 1.747010 -0.395090 -0.442144 17 1 0 1.631664 0.730538 1.813924 18 1 0 2.529280 2.121167 1.172664 19 1 0 5.304485 -1.710862 -0.294272 20 1 0 3.703562 -2.005200 -1.002193 21 1 0 4.694665 -0.650575 -1.580675 22 1 0 4.489797 0.459892 0.690750 23 1 0 3.512984 -0.898467 1.262967 24 1 0 -3.083869 0.635578 -0.104617 25 1 0 -3.537244 2.102594 0.833307 26 1 0 -3.451659 2.167072 -0.950573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617019 0.4646926 0.2690275 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 591.0955201493 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15668. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710127644 A.U. after 14 cycles Convg = 0.3354D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15668. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484819 0.000308289 -0.000511836 2 7 0.000063763 -0.000086030 0.000500616 3 6 -0.000297393 -0.000332562 -0.000135195 4 6 -0.000381040 -0.000130743 0.000163040 5 7 -0.001552047 0.000023338 0.001182028 6 6 0.000220749 -0.000927829 0.000371593 7 6 0.000589990 -0.000115221 0.000323452 8 6 -0.000048988 -0.000078654 0.000186475 9 6 0.000294818 0.000439241 -0.000006662 10 6 -0.000117409 -0.000019708 -0.000107811 11 53 0.000420887 -0.000230217 0.000265874 12 1 0.001058176 -0.000547756 -0.001579883 13 1 0.000009714 0.000036888 -0.000078876 14 1 -0.000040009 0.000036860 0.000041666 15 1 0.000136782 -0.000350529 0.000090693 16 1 -0.000447404 0.001621913 -0.000225923 17 1 0.000036251 0.000171183 -0.000209053 18 1 0.000012570 -0.000036824 0.000039139 19 1 -0.000047510 0.000049345 -0.000031410 20 1 -0.000093323 0.000248803 -0.000091460 21 1 -0.000002995 -0.000134850 0.000113085 22 1 -0.000045410 -0.000001891 -0.000013140 23 1 0.000032807 0.000001880 -0.000073127 24 1 -0.000253002 -0.000055556 -0.000033445 25 1 0.000069521 -0.000032615 -0.000084146 26 1 -0.000104316 0.000143247 -0.000095697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621913 RMS 0.000431362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001506632 RMS 0.000315224 Search for a local minimum. Step number 38 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 DE= 1.69D-05 DEPred=-5.89D-05 R=-2.87D-01 Trust test=-2.87D-01 RLast= 3.79D-01 DXMaxT set to 4.04D-01 ITU= -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00002 0.00114 0.00180 0.00290 0.00406 Eigenvalues --- 0.00524 0.00819 0.00967 0.01106 0.01204 Eigenvalues --- 0.01414 0.01970 0.02075 0.02547 0.03185 Eigenvalues --- 0.03481 0.03907 0.04303 0.04587 0.04936 Eigenvalues --- 0.05155 0.05414 0.05625 0.06106 0.06746 Eigenvalues --- 0.07408 0.07824 0.08082 0.08264 0.08703 Eigenvalues --- 0.09464 0.10649 0.11426 0.12399 0.12617 Eigenvalues --- 0.15462 0.15915 0.15999 0.16158 0.16289 Eigenvalues --- 0.17315 0.17896 0.19787 0.20071 0.22747 Eigenvalues --- 0.25801 0.26876 0.27715 0.28385 0.29062 Eigenvalues --- 0.32981 0.33948 0.34521 0.35992 0.36843 Eigenvalues --- 0.37110 0.37199 0.37205 0.37226 0.37227 Eigenvalues --- 0.37231 0.37238 0.37254 0.37274 0.37295 Eigenvalues --- 0.37534 0.38041 0.39068 0.40400 0.46854 Eigenvalues --- 0.56281 0.80312 Eigenvalue 1 is 1.63D-05 Eigenvector: R28 R27 A49 R26 D20 1 -0.46269 -0.42776 -0.29778 0.29681 -0.19837 D18 D19 D9 D33 D34 1 -0.19737 -0.19544 0.15103 0.14003 0.13776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.29132249D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.20638 1.17913 0.70145 -1.52950 0.44255 Iteration 1 RMS(Cart)= 0.02070892 RMS(Int)= 0.00065700 Iteration 2 RMS(Cart)= 0.00047365 RMS(Int)= 0.00053480 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00053480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56721 -0.00037 0.00058 0.00030 0.00077 2.56798 R2 2.56203 0.00151 -0.00053 0.00193 0.00060 2.56263 R3 2.03656 0.00137 -0.00071 -0.00192 -0.00338 2.03318 R4 2.64859 0.00016 0.00046 -0.00080 -0.00009 2.64850 R5 2.78683 -0.00031 -0.00053 0.00006 -0.00047 2.78636 R6 2.60031 -0.00003 0.00049 -0.00202 -0.00126 2.59904 R7 2.03550 -0.00002 -0.00009 0.00008 -0.00001 2.03549 R8 2.64944 -0.00028 -0.00006 0.00067 0.00052 2.64997 R9 2.03526 0.00006 -0.00010 0.00002 -0.00009 2.03517 R10 2.80757 -0.00115 -0.00100 0.00113 0.00038 2.80795 R11 2.91717 -0.00054 0.00058 -0.00140 -0.00031 2.91686 R12 2.91993 -0.00037 0.00079 -0.00078 0.00013 2.92005 R13 2.08022 -0.00004 -0.00028 0.00056 0.00028 2.08050 R14 2.07943 -0.00085 0.00013 -0.00086 -0.00012 2.07931 R15 2.06932 0.00016 -0.00049 0.00051 0.00001 2.06934 R16 2.07370 -0.00003 -0.00034 0.00041 0.00008 2.07378 R17 2.91500 -0.00003 0.00041 -0.00053 -0.00013 2.91487 R18 2.07391 0.00003 -0.00031 0.00038 0.00008 2.07398 R19 2.07397 -0.00021 -0.00043 0.00039 0.00008 2.07404 R20 2.07612 0.00007 -0.00034 0.00036 0.00001 2.07613 R21 2.08270 0.00005 -0.00055 0.00068 0.00013 2.08283 R22 2.07899 0.00008 -0.00029 0.00028 0.00000 2.07899 R23 2.07561 0.00001 -0.00029 0.00053 0.00024 2.07585 R24 2.06831 0.00004 -0.00028 0.00034 0.00005 2.06836 R25 2.06543 -0.00008 -0.00007 0.00014 0.00006 2.06549 R26 5.09255 0.00007 -0.00919 0.07986 0.06986 5.16240 R27 6.16184 0.00040 -0.00156 -0.10796 -0.10915 6.05269 R28 9.40692 0.00006 0.00412 -0.12705 -0.12287 9.28405 A1 1.89297 -0.00061 0.00042 -0.00060 0.00017 1.89313 A2 2.19525 -0.00010 0.00353 -0.00610 -0.00085 2.19440 A3 2.19177 0.00070 -0.00479 0.00983 0.00248 2.19425 A4 1.89540 0.00024 -0.00044 0.00037 -0.00040 1.89500 A5 2.16108 -0.00064 0.00065 0.00080 0.00156 2.16263 A6 2.21847 0.00040 0.00005 -0.00309 -0.00287 2.21560 A7 1.86976 0.00035 -0.00004 0.00027 0.00028 1.87004 A8 2.13692 -0.00022 0.00085 -0.00129 -0.00047 2.13645 A9 2.27646 -0.00013 -0.00082 0.00104 0.00019 2.27664 A10 1.87013 -0.00032 0.00006 0.00091 0.00071 1.87084 A11 2.27573 0.00014 0.00000 0.00007 0.00020 2.27593 A12 2.13731 0.00018 -0.00005 -0.00099 -0.00091 2.13640 A13 1.89619 0.00034 0.00006 -0.00115 -0.00090 1.89529 A14 2.17057 -0.00018 -0.00195 0.00591 0.00271 2.17328 A15 2.20532 -0.00016 0.00035 -0.00470 -0.00322 2.20209 A16 1.94567 -0.00049 0.00206 -0.00090 0.00146 1.94713 A17 1.90945 0.00029 -0.00153 0.00208 0.00001 1.90946 A18 1.90475 -0.00022 0.00013 -0.00193 -0.00117 1.90358 A19 1.91348 0.00005 -0.00133 0.00101 -0.00005 1.91343 A20 1.90964 0.00057 0.00056 -0.00138 -0.00139 1.90825 A21 1.87962 -0.00018 0.00004 0.00119 0.00113 1.88075 A22 1.95591 -0.00046 -0.00397 0.00317 -0.00133 1.95457 A23 1.87274 -0.00001 0.00071 -0.00136 -0.00062 1.87211 A24 1.88639 0.00019 0.00142 -0.00082 0.00091 1.88730 A25 1.91686 0.00036 0.00155 -0.00194 -0.00018 1.91667 A26 1.94224 0.00002 0.00021 0.00051 0.00079 1.94303 A27 1.88706 -0.00010 0.00022 0.00031 0.00046 1.88753 A28 1.94007 -0.00005 0.00006 0.00002 0.00025 1.94033 A29 1.93425 -0.00002 -0.00113 -0.00097 -0.00185 1.93240 A30 1.93804 0.00010 0.00025 0.00028 0.00026 1.93830 A31 1.88383 0.00020 -0.00004 0.00074 0.00067 1.88450 A32 1.88248 -0.00003 0.00007 -0.00019 -0.00009 1.88239 A33 1.88288 -0.00020 0.00083 0.00015 0.00084 1.88372 A34 1.95263 0.00003 -0.00065 -0.00024 -0.00118 1.95146 A35 1.92136 0.00013 -0.00042 0.00159 0.00132 1.92268 A36 1.90476 -0.00016 0.00056 -0.00107 -0.00048 1.90428 A37 1.91289 -0.00017 0.00002 0.00061 0.00066 1.91355 A38 1.90563 0.00018 -0.00001 -0.00068 -0.00056 1.90508 A39 1.86437 0.00000 0.00057 -0.00023 0.00029 1.86466 A40 1.88209 -0.00040 0.00034 -0.00003 0.00031 1.88240 A41 1.93251 0.00019 0.00043 -0.00004 0.00039 1.93291 A42 1.90348 -0.00004 -0.00051 -0.00006 -0.00057 1.90290 A43 1.92461 0.00005 0.00002 0.00041 0.00043 1.92504 A44 1.90845 0.00022 -0.00051 0.00040 -0.00010 1.90835 A45 1.91226 -0.00003 0.00021 -0.00067 -0.00046 1.91181 A46 1.15055 -0.00012 -0.00397 0.03091 0.02523 1.17579 A47 1.59023 -0.00008 -0.00267 0.03344 0.02911 1.61934 A48 0.48774 0.00017 -0.00086 0.00672 0.00606 0.49379 A49 2.00834 -0.00093 0.00980 -0.07727 -0.06789 1.94045 A50 2.60862 0.00093 -0.00228 0.00548 0.00426 2.61288 A51 2.13907 0.00018 -0.00077 0.00376 0.00312 2.14219 D1 0.02191 -0.00006 -0.00302 0.00835 0.00507 0.02698 D2 3.03446 -0.00002 -0.00086 -0.00687 -0.00792 3.02654 D3 -3.03741 0.00009 0.00968 -0.03227 -0.02284 -3.06025 D4 -0.02486 0.00014 0.01184 -0.04748 -0.03582 -0.06068 D5 -0.02486 0.00005 0.00225 -0.00722 -0.00470 -0.02955 D6 -3.01535 0.00008 0.01160 -0.00702 0.00491 -3.01044 D7 3.03467 -0.00015 -0.00928 0.03236 0.02301 3.05768 D8 0.04418 -0.00012 0.00007 0.03256 0.03261 0.07679 D9 1.36332 -0.00009 -0.02621 0.06368 0.03900 1.40233 D10 -1.68228 0.00016 -0.01223 0.01695 0.00655 -1.67573 D11 -0.01041 0.00003 0.00261 -0.00623 -0.00345 -0.01387 D12 3.12128 0.00002 0.00051 -0.00419 -0.00359 3.11770 D13 -3.01754 0.00008 0.00042 0.00924 0.00960 -3.00794 D14 0.11415 0.00007 -0.00168 0.01128 0.00947 0.12363 D15 -0.68668 -0.00003 0.00383 -0.03009 -0.02630 -0.71298 D16 1.42034 -0.00011 0.00433 -0.02963 -0.02535 1.39500 D17 -2.75740 -0.00005 0.00453 -0.03052 -0.02604 -2.78343 D18 2.30137 -0.00001 0.00637 -0.04786 -0.04144 2.25993 D19 -1.87479 -0.00009 0.00687 -0.04740 -0.04049 -1.91528 D20 0.23066 -0.00003 0.00707 -0.04829 -0.04118 0.18948 D21 -0.00467 -0.00001 -0.00122 0.00176 0.00057 -0.00411 D22 3.13101 -0.00002 -0.00021 0.00027 -0.00017 3.13084 D23 -3.13529 0.00000 0.00109 -0.00049 0.00072 -3.13457 D24 0.00040 -0.00001 0.00210 -0.00197 -0.00002 0.00037 D25 0.01820 -0.00003 -0.00059 0.00331 0.00252 0.02071 D26 3.00489 -0.00006 -0.01019 0.00427 -0.00663 2.99825 D27 -3.11807 -0.00001 -0.00150 0.00464 0.00318 -3.11488 D28 -0.13138 -0.00005 -0.01111 0.00561 -0.00597 -0.13735 D29 1.66194 0.00013 -0.00130 0.01603 0.01465 1.67658 D30 -0.44357 -0.00003 -0.00129 0.01742 0.01608 -0.42749 D31 -2.47485 -0.00001 -0.00264 0.01817 0.01540 -2.45944 D32 -1.30162 0.00012 0.00963 0.01572 0.02561 -1.27601 D33 2.87606 -0.00004 0.00964 0.01710 0.02704 2.90310 D34 0.84478 -0.00002 0.00829 0.01786 0.02636 0.87115 D35 -3.08040 -0.00008 -0.00728 0.01979 0.01275 -3.06766 D36 -1.00067 -0.00014 -0.00792 0.01881 0.01100 -0.98967 D37 1.08827 -0.00002 -0.00650 0.01826 0.01196 1.10023 D38 1.08345 -0.00001 -0.00593 0.01770 0.01185 1.09531 D39 -3.12000 -0.00007 -0.00657 0.01672 0.01010 -3.10989 D40 -1.03105 0.00005 -0.00516 0.01617 0.01106 -1.01999 D41 -0.96905 0.00017 -0.00517 0.01619 0.01117 -0.95788 D42 1.11069 0.00010 -0.00581 0.01521 0.00941 1.12010 D43 -3.08356 0.00023 -0.00439 0.01466 0.01037 -3.07318 D44 -3.13281 0.00010 0.00396 -0.00281 0.00151 -3.13130 D45 -1.00136 0.00000 0.00324 -0.00108 0.00247 -0.99890 D46 1.03957 -0.00003 0.00402 -0.00108 0.00329 1.04286 D47 -1.01583 0.00017 0.00249 -0.00010 0.00244 -1.01339 D48 1.11562 0.00007 0.00177 0.00162 0.00340 1.11902 D49 -3.12664 0.00004 0.00254 0.00163 0.00422 -3.12242 D50 1.04188 0.00032 0.00208 0.00112 0.00296 1.04484 D51 -3.10986 0.00021 0.00136 0.00285 0.00392 -3.10594 D52 -1.06893 0.00019 0.00213 0.00285 0.00474 -1.06419 D53 -0.07046 0.00000 -0.00338 -0.00456 -0.00886 -0.07933 D54 2.06273 -0.00039 -0.00039 -0.00778 -0.00868 2.05405 D55 -2.14168 -0.00011 -0.00164 -0.00665 -0.00886 -2.15055 D56 -3.12452 0.00006 -0.00059 0.01413 0.01352 -3.11100 D57 1.02238 0.00000 0.00037 0.01184 0.01218 1.03456 D58 -1.01421 0.00000 -0.00031 0.01217 0.01178 -1.00244 D59 -1.02955 0.00026 -0.00135 0.01443 0.01330 -1.01625 D60 3.11734 0.00020 -0.00038 0.01214 0.01196 3.12930 D61 1.08075 0.00020 -0.00107 0.01247 0.01156 1.09231 D62 1.06287 0.00007 -0.00090 0.01416 0.01329 1.07617 D63 -1.07342 0.00000 0.00007 0.01188 0.01196 -1.06147 D64 -3.11001 0.00001 -0.00062 0.01221 0.01155 -3.09846 D65 0.26408 -0.00010 0.00091 -0.01730 -0.01691 0.24717 D66 2.39230 -0.00005 0.00027 -0.01739 -0.01731 2.37499 D67 -1.86102 -0.00009 0.00077 -0.01715 -0.01663 -1.87765 D68 1.05917 -0.00069 0.01037 -0.02480 -0.01604 1.04312 D69 1.27660 -0.00036 0.00561 -0.01571 -0.01115 1.26545 D70 0.16005 -0.00051 0.01179 -0.01445 -0.00452 0.15553 D71 -2.50327 0.00009 0.00083 -0.00002 0.00047 -2.50280 D72 -0.04009 -0.00080 0.01197 -0.00651 0.00422 -0.03587 D73 0.39366 -0.00029 0.00168 0.01307 0.01429 0.40795 Item Value Threshold Converged? Maximum Force 0.001507 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.102541 0.001800 NO RMS Displacement 0.020767 0.001200 NO Predicted change in Energy=-3.533981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868746 1.018761 -0.850334 2 7 0 1.784449 1.734031 -0.145680 3 6 0 1.140849 2.328552 0.948212 4 6 0 -0.185984 1.972868 0.880342 5 7 0 -0.341786 1.168568 -0.257761 6 6 0 -1.784895 -0.821075 0.258661 7 6 0 -1.564732 0.415407 -0.638634 8 6 0 -3.232281 -2.884206 0.690655 9 6 0 -2.998181 -1.654790 -0.211000 10 6 0 3.234800 1.699561 -0.409074 11 53 0 2.044280 -2.040072 -0.927585 12 1 0 1.078517 0.395271 -1.701713 13 1 0 1.666675 2.931137 1.669754 14 1 0 -1.007741 2.214679 1.533103 15 1 0 -1.940333 -0.495223 1.298734 16 1 0 -0.880941 -1.447983 0.234902 17 1 0 -1.441533 0.100981 -1.680308 18 1 0 -2.418799 1.102619 -0.587769 19 1 0 -4.076632 -3.485379 0.329847 20 1 0 -2.342704 -3.526761 0.709724 21 1 0 -3.452142 -2.580263 1.723271 22 1 0 -3.905515 -1.029256 -0.227340 23 1 0 -2.825157 -1.992270 -1.243719 24 1 0 3.514354 0.658131 -0.618735 25 1 0 3.489752 2.339680 -1.259507 26 1 0 3.766933 2.045034 0.480957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358919 0.000000 3 C 2.241508 1.401526 0.000000 4 C 2.240093 2.234362 1.375355 0.000000 5 N 1.356087 2.202995 2.235651 1.402302 0.000000 6 C 3.414188 4.408206 4.353804 3.278585 2.511560 7 C 2.516082 3.633014 3.674013 2.575640 1.485905 8 C 5.867387 6.869873 6.809071 5.736469 5.067488 9 C 4.744444 5.861904 5.860235 4.717985 3.876851 10 C 2.501281 1.474477 2.573419 3.665932 3.618952 11 I 3.277851 3.862996 4.839388 4.934204 4.054299 12 H 1.075913 2.170681 3.280786 3.279448 2.168005 13 H 3.262624 2.177782 1.077137 2.230201 3.294826 14 H 3.260705 3.293276 2.229687 1.076965 2.178311 15 H 3.847280 4.574922 4.194073 3.056839 2.783205 16 H 3.213093 4.168256 4.342656 3.549899 2.716569 17 H 2.620795 3.927964 4.305797 3.411348 2.091131 18 H 3.299080 4.273338 4.066109 2.810364 2.104101 19 H 6.792412 7.862610 7.836215 6.725522 5.996130 20 H 5.780049 6.740997 6.817382 5.909862 5.194787 21 H 6.184375 7.037613 6.767034 5.666508 5.258568 22 H 5.232214 6.325987 6.174348 4.906589 4.187066 23 H 4.781838 6.028223 6.261251 5.215284 4.138857 24 H 2.680099 2.091390 3.298357 4.203364 3.906489 25 H 2.963431 2.124966 3.223584 4.269022 4.129853 26 H 3.350381 2.102293 2.682355 3.973697 4.265614 6 7 8 9 10 6 C 0.000000 7 C 1.543534 0.000000 8 C 2.556962 3.928763 0.000000 9 C 1.545226 2.554087 1.542481 0.000000 10 C 5.656572 4.973656 8.002716 7.081027 0.000000 11 I 4.189954 4.374681 5.583311 5.107675 3.958667 12 H 3.677185 2.849089 5.921265 4.800463 2.832250 13 H 5.289954 4.701015 7.666591 6.806529 2.880507 14 H 3.382895 2.874728 5.626449 4.687914 4.694311 15 H 1.100951 2.173411 2.783187 2.177828 5.875005 16 H 1.100324 2.168608 2.792714 2.173546 5.221212 17 H 2.174324 1.095047 4.211839 2.768528 5.102900 18 H 2.195194 1.097396 4.265079 2.842700 5.687834 19 H 3.515059 4.739591 1.097505 2.192402 8.993700 20 H 2.799169 4.238396 1.097537 2.186700 7.724940 21 H 2.831879 4.256166 1.098643 2.191799 8.220643 22 H 2.185535 2.781272 2.176419 1.102186 7.646147 23 H 2.170481 2.784188 2.168664 1.100154 7.144880 24 H 5.571347 5.084921 7.731736 6.923074 1.098492 25 H 6.333807 5.443907 8.733719 7.690802 1.094527 26 H 6.251943 5.686459 8.563316 7.741722 1.093011 11 12 13 14 15 11 I 0.000000 12 H 2.731825 0.000000 13 H 5.621536 4.259499 0.000000 14 H 5.785562 4.257553 2.772091 0.000000 15 H 4.818733 4.348461 4.988798 2.875453 0.000000 16 H 3.202946 3.314745 5.265533 3.887995 1.778146 17 H 4.159518 2.537266 5.375282 3.870648 3.078791 18 H 5.469100 3.737971 5.013082 2.779544 2.518119 19 H 6.413705 6.764779 8.715079 6.584571 3.800466 20 H 4.912907 5.736037 7.661672 5.951824 3.114331 21 H 6.126133 6.411801 7.522013 5.385418 2.610208 22 H 6.075537 5.389214 7.094574 4.692480 2.544805 23 H 4.879922 4.598780 7.273569 5.358373 3.080280 24 H 3.088171 2.678663 3.717210 5.244292 5.895805 25 H 4.624045 3.128950 3.500572 5.295446 6.638305 26 H 4.651840 3.835797 2.570894 4.892167 6.300361 16 17 18 19 20 16 H 0.000000 17 H 2.526180 0.000000 18 H 3.089882 1.775379 0.000000 19 H 3.791100 4.883282 4.963885 0.000000 20 H 2.585251 4.436764 4.808372 1.775535 0.000000 21 H 3.179367 4.776606 4.469040 1.775064 1.775947 22 H 3.088211 3.075672 2.623952 2.524338 3.091601 23 H 2.502507 2.546904 3.189629 2.504331 2.530487 24 H 4.948032 5.098840 5.949860 8.700088 7.320058 25 H 5.973492 5.431981 6.073922 9.680265 8.503561 26 H 5.819316 5.964774 6.347724 9.598427 8.271934 21 22 23 24 25 21 H 0.000000 22 H 2.532993 0.000000 23 H 3.088992 1.768501 0.000000 24 H 8.031454 7.619377 6.899610 0.000000 25 H 9.016246 8.191768 7.657944 1.799667 0.000000 26 H 8.663241 8.295745 7.920225 1.787909 1.786858 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739849 1.354551 0.734844 2 7 0 -1.699617 1.991967 0.014284 3 6 0 -1.084684 2.962779 -0.787999 4 6 0 0.264208 2.911503 -0.524436 5 7 0 0.460279 1.913259 0.440716 6 6 0 2.440486 0.487489 -0.154175 7 6 0 1.770228 1.387850 0.905355 8 6 0 4.431981 -1.027027 -0.681661 9 6 0 3.749689 -0.137545 0.377843 10 6 0 -3.110774 1.567162 -0.033216 11 53 0 -1.056696 -1.816889 -0.030587 12 1 0 -0.898262 0.513247 1.386535 13 1 0 -1.640529 3.586304 -1.468055 14 1 0 1.078245 3.483434 -0.936858 15 1 0 2.653989 1.081152 -1.056435 16 1 0 1.742698 -0.314687 -0.437579 17 1 0 1.584163 0.811889 1.817921 18 1 0 2.408396 2.242163 1.164524 19 1 0 5.343698 -1.489986 -0.282964 20 1 0 3.758323 -1.830375 -1.006322 21 1 0 4.711605 -0.441235 -1.568044 22 1 0 4.445195 0.654425 0.700129 23 1 0 3.523602 -0.744392 1.267202 24 1 0 -3.130505 0.470503 -0.093498 25 1 0 -3.648537 1.908207 0.857003 26 1 0 -3.579519 1.987298 -0.926769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5652504 0.4741384 0.2734152 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 591.7733622616 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15684. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710104790 A.U. after 13 cycles Convg = 0.3953D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15684. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000874857 0.000402533 -0.000566503 2 7 0.000250853 -0.000015075 0.000651699 3 6 -0.000143236 -0.000278840 -0.000057423 4 6 -0.000730034 -0.000273447 0.000133584 5 7 -0.001646786 -0.000004477 0.001382322 6 6 -0.000014398 -0.001026911 0.000447879 7 6 0.000836644 -0.000053362 0.000112846 8 6 -0.000080722 -0.000010190 0.000137745 9 6 0.000336087 0.000606347 -0.000065473 10 6 -0.000209252 -0.000073882 -0.000177805 11 53 0.000384204 -0.000336537 0.000307034 12 1 0.000767003 -0.000553426 -0.001677626 13 1 -0.000008581 0.000019901 -0.000074529 14 1 -0.000035971 0.000049990 0.000057946 15 1 0.000176885 -0.000389340 0.000050602 16 1 -0.000469139 0.001608271 -0.000099134 17 1 -0.000003224 0.000107049 -0.000236259 18 1 0.000049782 0.000015677 -0.000001448 19 1 -0.000029973 0.000040053 -0.000009716 20 1 -0.000217725 0.000136052 -0.000028752 21 1 0.000079263 -0.000155498 0.000132442 22 1 -0.000045763 -0.000012263 -0.000040200 23 1 0.000066952 0.000047021 -0.000083445 24 1 -0.000153754 0.000019307 -0.000050330 25 1 0.000085029 -0.000051194 -0.000074461 26 1 -0.000119001 0.000182242 -0.000170996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001677626 RMS 0.000467549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001635858 RMS 0.000318567 Search for a local minimum. Step number 39 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 36 38 39 DE= 2.29D-05 DEPred=-3.53D-05 R=-6.47D-01 Trust test=-6.47D-01 RLast= 2.40D-01 DXMaxT set to 2.02D-01 ITU= -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- -0.00865 0.00007 0.00129 0.00277 0.00340 Eigenvalues --- 0.00400 0.00508 0.00795 0.01012 0.01077 Eigenvalues --- 0.01220 0.01747 0.01863 0.02420 0.02545 Eigenvalues --- 0.03471 0.03734 0.04003 0.04320 0.04741 Eigenvalues --- 0.04891 0.05135 0.05505 0.05733 0.06385 Eigenvalues --- 0.07122 0.07594 0.07824 0.08223 0.08662 Eigenvalues --- 0.09452 0.10319 0.11318 0.12141 0.12394 Eigenvalues --- 0.15298 0.15755 0.15928 0.15996 0.16168 Eigenvalues --- 0.16861 0.17241 0.19013 0.19581 0.22673 Eigenvalues --- 0.25588 0.26661 0.27509 0.28141 0.28567 Eigenvalues --- 0.32859 0.33709 0.34242 0.35985 0.36557 Eigenvalues --- 0.37004 0.37179 0.37188 0.37203 0.37226 Eigenvalues --- 0.37228 0.37230 0.37239 0.37253 0.37267 Eigenvalues --- 0.37302 0.37614 0.38633 0.39844 0.46181 Eigenvalues --- 0.55582 0.64337 Eigenvalue 2 is 7.12D-05 Eigenvector: R28 R27 R26 A49 D9 1 -0.57660 -0.48855 0.25015 -0.23976 0.17127 D4 D8 A47 D3 D7 1 -0.16692 0.16486 0.12348 -0.11480 0.11414 Use linear search instead of GDIIS. RFO step: Lambda=-8.68415737D-03 EMin=-8.65209305D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.66D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.05D-01 in eigenvector direction(s). Step.Grad= -2.74D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.202) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11374516 RMS(Int)= 0.00356690 Iteration 2 RMS(Cart)= 0.00561215 RMS(Int)= 0.00090854 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00090851 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56798 -0.00021 0.00000 -0.00033 -0.00025 2.56773 R2 2.56263 0.00164 0.00000 0.01283 0.01315 2.57578 R3 2.03318 0.00147 0.00000 -0.02083 -0.01955 2.01363 R4 2.64850 0.00030 0.00000 0.00900 0.00917 2.65767 R5 2.78636 -0.00029 0.00000 -0.00559 -0.00559 2.78077 R6 2.59904 0.00022 0.00000 0.01444 0.01449 2.61353 R7 2.03549 -0.00004 0.00000 -0.00088 -0.00088 2.03462 R8 2.64997 -0.00037 0.00000 -0.00829 -0.00842 2.64154 R9 2.03517 0.00007 0.00000 0.00083 0.00083 2.03600 R10 2.80795 -0.00120 0.00000 0.00560 0.00484 2.81280 R11 2.91686 -0.00042 0.00000 0.00147 0.00226 2.91911 R12 2.92005 -0.00052 0.00000 -0.01581 -0.01561 2.90445 R13 2.08050 -0.00009 0.00000 -0.00164 -0.00164 2.07886 R14 2.07931 -0.00094 0.00000 0.00221 0.00247 2.08178 R15 2.06934 0.00019 0.00000 -0.00027 -0.00027 2.06907 R16 2.07378 -0.00003 0.00000 0.00206 0.00206 2.07584 R17 2.91487 0.00007 0.00000 0.00607 0.00663 2.92149 R18 2.07398 0.00001 0.00000 -0.00134 -0.00134 2.07264 R19 2.07404 -0.00022 0.00000 -0.00209 -0.00206 2.07199 R20 2.07613 0.00006 0.00000 -0.00157 -0.00157 2.07456 R21 2.08283 0.00004 0.00000 -0.00057 -0.00057 2.08226 R22 2.07899 0.00008 0.00000 -0.00029 -0.00029 2.07870 R23 2.07585 -0.00004 0.00000 -0.00587 -0.00587 2.06998 R24 2.06836 0.00004 0.00000 -0.00167 -0.00167 2.06669 R25 2.06549 -0.00014 0.00000 -0.00364 -0.00364 2.06185 R26 5.16240 0.00025 0.00000 0.14406 0.14351 5.30591 R27 6.05269 0.00034 0.00000 -0.04358 -0.04353 6.00916 R28 9.28405 0.00011 0.00000 0.03505 0.03461 9.31866 A1 1.89313 -0.00059 0.00000 0.00513 0.00475 1.89789 A2 2.19440 0.00013 0.00000 0.04566 0.04593 2.24033 A3 2.19425 0.00046 0.00000 -0.05098 -0.05086 2.14339 A4 1.89500 0.00016 0.00000 -0.01162 -0.01166 1.88334 A5 2.16263 -0.00065 0.00000 -0.01528 -0.01555 2.14709 A6 2.21560 0.00050 0.00000 0.03073 0.03068 2.24628 A7 1.87004 0.00038 0.00000 0.01011 0.01017 1.88021 A8 2.13645 -0.00022 0.00000 -0.00435 -0.00440 2.13205 A9 2.27664 -0.00016 0.00000 -0.00585 -0.00590 2.27075 A10 1.87084 -0.00036 0.00000 -0.00883 -0.00905 1.86179 A11 2.27593 0.00014 0.00000 -0.00406 -0.00397 2.27196 A12 2.13640 0.00022 0.00000 0.01284 0.01292 2.14932 A13 1.89529 0.00041 0.00000 0.00443 0.00468 1.89996 A14 2.17328 -0.00013 0.00000 -0.01911 -0.02129 2.15199 A15 2.20209 -0.00028 0.00000 0.02323 0.02364 2.22573 A16 1.94713 -0.00052 0.00000 -0.01126 -0.01179 1.93535 A17 1.90946 0.00032 0.00000 0.00631 0.00695 1.91640 A18 1.90358 -0.00023 0.00000 -0.00578 -0.00633 1.89725 A19 1.91343 0.00005 0.00000 0.01434 0.01398 1.92741 A20 1.90825 0.00058 0.00000 0.00351 0.00537 1.91363 A21 1.88075 -0.00019 0.00000 -0.00711 -0.00826 1.87249 A22 1.95457 -0.00031 0.00000 0.02128 0.01955 1.97412 A23 1.87211 0.00004 0.00000 -0.00193 -0.00264 1.86947 A24 1.88730 0.00006 0.00000 -0.00789 -0.00614 1.88115 A25 1.91667 0.00032 0.00000 0.00082 0.00184 1.91851 A26 1.94303 -0.00002 0.00000 -0.01008 -0.01024 1.93278 A27 1.88753 -0.00009 0.00000 -0.00273 -0.00298 1.88454 A28 1.94033 -0.00002 0.00000 0.00282 0.00270 1.94303 A29 1.93240 0.00003 0.00000 0.01229 0.01242 1.94482 A30 1.93830 0.00012 0.00000 0.00210 0.00216 1.94046 A31 1.88450 0.00014 0.00000 -0.00250 -0.00286 1.88164 A32 1.88239 -0.00002 0.00000 0.00681 0.00677 1.88916 A33 1.88372 -0.00026 0.00000 -0.02252 -0.02230 1.86142 A34 1.95146 -0.00006 0.00000 0.00004 0.00054 1.95199 A35 1.92268 0.00015 0.00000 -0.00575 -0.00617 1.91651 A36 1.90428 -0.00015 0.00000 -0.00485 -0.00474 1.89954 A37 1.91355 -0.00013 0.00000 0.00590 0.00580 1.91935 A38 1.90508 0.00022 0.00000 0.00684 0.00664 1.91172 A39 1.86466 -0.00002 0.00000 -0.00221 -0.00219 1.86246 A40 1.88240 -0.00020 0.00000 0.00333 0.00327 1.88567 A41 1.93291 0.00015 0.00000 -0.00632 -0.00632 1.92659 A42 1.90290 -0.00004 0.00000 0.01313 0.01309 1.91599 A43 1.92504 -0.00003 0.00000 -0.00693 -0.00694 1.91810 A44 1.90835 0.00019 0.00000 0.00846 0.00835 1.91670 A45 1.91181 -0.00007 0.00000 -0.01099 -0.01097 1.90083 A46 1.17579 0.00001 0.00000 0.04190 0.03928 1.21507 A47 1.61934 0.00000 0.00000 0.01677 0.01335 1.63269 A48 0.49379 0.00013 0.00000 -0.00448 -0.00330 0.49049 A49 1.94045 -0.00093 0.00000 -0.09168 -0.08803 1.85242 A50 2.61288 0.00078 0.00000 -0.05996 -0.05974 2.55314 A51 2.14219 0.00006 0.00000 -0.04352 -0.04394 2.09824 D1 0.02698 0.00004 0.00000 0.02550 0.02498 0.05195 D2 3.02654 0.00015 0.00000 0.05538 0.05455 3.08109 D3 -3.06025 0.00013 0.00000 0.03104 0.03049 -3.02975 D4 -0.06068 0.00025 0.00000 0.06092 0.06007 -0.00061 D5 -0.02955 -0.00004 0.00000 -0.02388 -0.02341 -0.05296 D6 -3.01044 -0.00005 0.00000 -0.08092 -0.07916 -3.08960 D7 3.05768 -0.00015 0.00000 -0.02564 -0.02491 3.03276 D8 0.07679 -0.00015 0.00000 -0.08267 -0.08066 -0.00387 D9 1.40233 0.00010 0.00000 0.05255 0.05578 1.45811 D10 -1.67573 0.00024 0.00000 0.05659 0.05974 -1.61599 D11 -0.01387 -0.00004 0.00000 -0.01758 -0.01753 -0.03140 D12 3.11770 0.00001 0.00000 -0.02627 -0.02604 3.09166 D13 -3.00794 -0.00004 0.00000 -0.04367 -0.04419 -3.05213 D14 0.12363 0.00001 0.00000 -0.05237 -0.05270 0.07093 D15 -0.71298 -0.00006 0.00000 -0.06169 -0.06187 -0.77485 D16 1.39500 -0.00013 0.00000 -0.07188 -0.07208 1.32291 D17 -2.78343 -0.00015 0.00000 -0.08098 -0.08125 -2.86469 D18 2.25993 0.00002 0.00000 -0.03070 -0.03044 2.22949 D19 -1.91528 -0.00005 0.00000 -0.04089 -0.04066 -1.95594 D20 0.18948 -0.00007 0.00000 -0.04999 -0.04983 0.13965 D21 -0.00411 0.00001 0.00000 0.00308 0.00345 -0.00066 D22 3.13084 0.00004 0.00000 -0.00647 -0.00646 3.12438 D23 -3.13457 -0.00005 0.00000 0.01270 0.01284 -3.12173 D24 0.00037 -0.00002 0.00000 0.00315 0.00293 0.00330 D25 0.02071 0.00002 0.00000 0.01248 0.01185 0.03256 D26 2.99825 0.00005 0.00000 0.06574 0.06527 3.06352 D27 -3.11488 -0.00001 0.00000 0.02116 0.02096 -3.09392 D28 -0.13735 0.00002 0.00000 0.07442 0.07438 -0.06296 D29 1.67658 0.00026 0.00000 0.15503 0.15548 1.83207 D30 -0.42749 0.00003 0.00000 0.14252 0.14306 -0.28443 D31 -2.45944 0.00008 0.00000 0.15074 0.15099 -2.30845 D32 -1.27601 0.00019 0.00000 0.09069 0.09182 -1.18419 D33 2.90310 -0.00004 0.00000 0.07818 0.07939 2.98249 D34 0.87115 0.00001 0.00000 0.08640 0.08733 0.95847 D35 -3.06766 -0.00017 0.00000 0.00834 0.00913 -3.05852 D36 -0.98967 -0.00011 0.00000 0.02002 0.01972 -0.96995 D37 1.10023 -0.00002 0.00000 0.01072 0.01071 1.11094 D38 1.09531 -0.00011 0.00000 -0.00662 -0.00541 1.08990 D39 -3.10989 -0.00005 0.00000 0.00506 0.00518 -3.10471 D40 -1.01999 0.00004 0.00000 -0.00425 -0.00382 -1.02382 D41 -0.95788 0.00007 0.00000 0.00168 0.00425 -0.95363 D42 1.12010 0.00013 0.00000 0.01335 0.01484 1.13494 D43 -3.07318 0.00022 0.00000 0.00405 0.00583 -3.06735 D44 -3.13130 0.00007 0.00000 -0.03329 -0.03321 3.11867 D45 -0.99890 -0.00003 0.00000 -0.02978 -0.02978 -1.02868 D46 1.04286 -0.00006 0.00000 -0.03863 -0.03869 1.00417 D47 -1.01339 0.00017 0.00000 -0.02299 -0.02278 -1.03617 D48 1.11902 0.00006 0.00000 -0.01948 -0.01936 1.09966 D49 -3.12242 0.00003 0.00000 -0.02833 -0.02826 3.13251 D50 1.04484 0.00031 0.00000 -0.02115 -0.02132 1.02352 D51 -3.10594 0.00020 0.00000 -0.01764 -0.01790 -3.12384 D52 -1.06419 0.00017 0.00000 -0.02649 -0.02680 -1.09099 D53 -0.07933 0.00000 0.00000 -0.03815 -0.03641 -0.11574 D54 2.05405 -0.00043 0.00000 -0.05348 -0.05154 2.00251 D55 -2.15055 -0.00015 0.00000 -0.03844 -0.03657 -2.18711 D56 -3.11100 0.00006 0.00000 -0.03184 -0.03214 3.14005 D57 1.03456 0.00000 0.00000 -0.02868 -0.02872 1.00584 D58 -1.00244 -0.00002 0.00000 -0.03329 -0.03327 -1.03570 D59 -1.01625 0.00024 0.00000 -0.02493 -0.02558 -1.04183 D60 3.12930 0.00019 0.00000 -0.02178 -0.02215 3.10715 D61 1.09231 0.00017 0.00000 -0.02639 -0.02670 1.06561 D62 1.07617 0.00002 0.00000 -0.04374 -0.04402 1.03215 D63 -1.06147 -0.00003 0.00000 -0.04059 -0.04060 -1.10206 D64 -3.09846 -0.00005 0.00000 -0.04520 -0.04514 3.13958 D65 0.24717 -0.00010 0.00000 0.00709 0.00722 0.25439 D66 2.37499 -0.00002 0.00000 0.01655 0.01644 2.39143 D67 -1.87765 -0.00010 0.00000 0.01148 0.01144 -1.86620 D68 1.04312 -0.00053 0.00000 0.05201 0.05380 1.09692 D69 1.26545 -0.00022 0.00000 0.09278 0.09357 1.35902 D70 0.15553 -0.00050 0.00000 -0.00684 -0.00603 0.14951 D71 -2.50280 0.00011 0.00000 0.09172 0.09189 -2.41091 D72 -0.03587 -0.00077 0.00000 -0.06434 -0.06325 -0.09912 D73 0.40795 -0.00023 0.00000 0.03366 0.03466 0.44261 Item Value Threshold Converged? Maximum Force 0.001636 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.460569 0.001800 NO RMS Displacement 0.113354 0.001200 NO Predicted change in Energy=-1.366717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914651 1.010793 -0.822149 2 7 0 1.823986 1.763962 -0.149732 3 6 0 1.189586 2.294482 0.987804 4 6 0 -0.129708 1.880070 0.965963 5 7 0 -0.286683 1.102035 -0.184685 6 6 0 -1.825825 -0.845879 0.308505 7 6 0 -1.497980 0.350168 -0.612459 8 6 0 -3.337237 -2.876375 0.644726 9 6 0 -3.010822 -1.654013 -0.243734 10 6 0 3.245038 1.830738 -0.525923 11 53 0 2.005228 -2.067110 -0.683862 12 1 0 1.070889 0.388869 -1.673169 13 1 0 1.716550 2.893431 1.710848 14 1 0 -0.928005 2.065046 1.665468 15 1 0 -2.047134 -0.484759 1.323789 16 1 0 -0.936697 -1.492607 0.377672 17 1 0 -1.314175 -0.003576 -1.632214 18 1 0 -2.337745 1.057558 -0.645205 19 1 0 -4.184628 -3.445860 0.244006 20 1 0 -2.481052 -3.557209 0.719649 21 1 0 -3.584240 -2.567678 1.668876 22 1 0 -3.896971 -1.004988 -0.331205 23 1 0 -2.765824 -1.993597 -1.260915 24 1 0 3.588380 0.812137 -0.736727 25 1 0 3.375461 2.458372 -1.411995 26 1 0 3.824958 2.253990 0.295671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358785 0.000000 3 C 2.235929 1.406380 0.000000 4 C 2.245812 2.252816 1.383023 0.000000 5 N 1.363044 2.212304 2.230702 1.397845 0.000000 6 C 3.497974 4.510252 4.406361 3.277173 2.531120 7 C 2.510217 3.639834 3.682963 2.589245 1.488468 8 C 5.944775 6.985851 6.880959 5.745886 5.081491 9 C 4.779654 5.921719 5.894975 4.717407 3.875594 10 C 2.488124 1.471519 2.594477 3.690132 3.622224 11 I 3.268328 3.872370 4.741648 4.781224 3.942780 12 H 1.065568 2.186068 3.275092 3.260389 2.137099 13 H 3.256292 2.179220 1.076672 2.233925 3.288629 14 H 3.270332 3.310447 2.235188 1.077405 2.182143 15 H 3.951443 4.713129 4.279419 3.065449 2.809377 16 H 3.336776 4.301717 4.385817 3.517424 2.733301 17 H 2.579306 3.894868 4.291199 3.420762 2.091281 18 H 3.257541 4.250236 4.079064 2.854438 2.102597 19 H 6.855734 7.962457 7.898540 6.732691 6.005090 20 H 5.896998 6.899568 6.912870 5.929038 5.228923 21 H 6.265036 7.163752 6.847910 5.675415 5.270329 22 H 5.239858 6.358409 6.204785 4.919195 4.182726 23 H 4.771245 6.034926 6.252170 5.187812 4.109423 24 H 2.682459 2.088927 3.305384 4.226560 3.924908 25 H 2.915302 2.117212 3.250222 4.274966 4.093560 26 H 3.356329 2.107701 2.725046 4.028461 4.296898 6 7 8 9 10 6 C 0.000000 7 C 1.544728 0.000000 8 C 2.553493 3.920964 0.000000 9 C 1.536967 2.537989 1.545987 0.000000 10 C 5.794325 4.969487 8.176410 7.166513 0.000000 11 I 4.141637 4.256853 5.564350 5.052239 4.093323 12 H 3.720563 2.779513 5.955337 4.782993 2.849927 13 H 5.338298 4.711597 7.743903 6.844537 2.910109 14 H 3.334803 2.907685 5.591418 4.670608 4.719257 15 H 1.100084 2.178928 2.800949 2.180132 6.065480 16 H 1.101630 2.165922 2.783653 2.171219 5.417381 17 H 2.176615 1.094906 4.186909 2.744163 5.037362 18 H 2.189680 1.098489 4.258959 2.822557 5.637331 19 H 3.511127 4.728788 1.096796 2.196913 9.145229 20 H 2.819516 4.243646 1.096449 2.197935 7.960498 21 H 2.811978 4.250975 1.097810 2.195829 8.414407 22 H 2.173521 2.769604 2.183537 1.101882 7.686843 23 H 2.159615 2.742473 2.176529 1.100000 7.162138 24 H 5.758050 5.108808 7.967290 7.062181 1.095386 25 H 6.397779 5.369750 8.817593 7.685126 1.093644 26 H 6.445208 5.725637 8.817002 7.892486 1.091085 11 12 13 14 15 11 I 0.000000 12 H 2.807766 0.000000 13 H 5.515880 4.259258 0.000000 14 H 5.585510 4.236938 2.771634 0.000000 15 H 4.791256 4.412148 5.072209 2.805477 0.000000 16 H 3.179910 3.431662 5.296641 3.783568 1.773123 17 H 4.021938 2.417483 5.362276 3.911909 3.083297 18 H 5.350370 3.622518 5.035744 2.888184 2.517962 19 H 6.409073 6.782416 8.784198 6.557151 3.808271 20 H 4.931222 5.823521 7.759709 5.908999 3.161205 21 H 6.085072 6.448307 7.610771 5.340198 2.611576 22 H 6.007365 5.331355 7.132971 4.714507 2.536048 23 H 4.806385 4.535027 7.266780 5.330467 3.077954 24 H 3.286217 2.719161 3.718353 5.266693 6.138948 25 H 4.784109 3.108393 3.562781 5.305215 6.749154 26 H 4.789865 3.865217 2.618586 4.950021 6.560430 16 17 18 19 20 16 H 0.000000 17 H 2.529693 0.000000 18 H 3.084243 1.774228 0.000000 19 H 3.792377 4.858912 4.947974 0.000000 20 H 2.600877 4.418277 4.814503 1.772232 0.000000 21 H 3.135677 4.756575 4.477840 1.778180 1.759894 22 H 3.082776 3.060439 2.604588 2.524177 3.102088 23 H 2.506325 2.491051 3.141958 2.527224 2.539412 24 H 5.199043 5.049983 5.931910 8.916952 7.619069 25 H 6.116196 5.301167 5.932198 9.734333 8.661978 26 H 6.059462 5.934984 6.347882 9.830790 8.585777 21 22 23 24 25 21 H 0.000000 22 H 2.557367 0.000000 23 H 3.095650 1.766692 0.000000 24 H 8.285924 7.713422 6.965833 0.000000 25 H 9.120876 8.127192 7.586715 1.792041 0.000000 26 H 8.945971 8.404886 7.993959 1.789066 1.777622 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.935615 1.273135 0.747429 2 7 0 -1.980718 1.795993 0.054121 3 6 0 -1.467719 2.735095 -0.858471 4 6 0 -0.098572 2.797729 -0.673361 5 7 0 0.209315 1.897177 0.350446 6 6 0 2.397363 0.735077 -0.167758 7 6 0 1.559062 1.528941 0.858505 8 6 0 4.573356 -0.544928 -0.551125 9 6 0 3.730191 0.280341 0.447914 10 6 0 -3.358935 1.296916 0.183764 11 53 0 -0.803224 -1.891264 -0.059429 12 1 0 -0.942700 0.472097 1.450083 13 1 0 -2.097487 3.256699 -1.558859 14 1 0 0.645983 3.384038 -1.185886 15 1 0 2.577438 1.353207 -1.059764 16 1 0 1.819206 -0.145241 -0.490813 17 1 0 1.410492 0.929362 1.762524 18 1 0 2.073241 2.455767 1.147107 19 1 0 5.522767 -0.863606 -0.103885 20 1 0 4.038746 -1.444161 -0.879414 21 1 0 4.797305 0.035674 -1.455523 22 1 0 4.302815 1.157937 0.788609 23 1 0 3.520134 -0.326461 1.341036 24 1 0 -3.326056 0.202120 0.169238 25 1 0 -3.803037 1.643577 1.121131 26 1 0 -3.962944 1.659952 -0.649209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5682077 0.4791451 0.2763444 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 590.9003961127 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3463 LenP2D= 15660. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.708741116 A.U. after 14 cycles Convg = 0.1623D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3463 LenP2D= 15660. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010128807 0.002068620 0.008206600 2 7 -0.007340868 -0.002604436 0.001262072 3 6 -0.001355786 -0.000356400 0.000172743 4 6 0.008425443 0.001288618 -0.001326743 5 7 0.001779753 -0.002809418 -0.004056923 6 6 0.007483595 0.000437434 0.000329486 7 6 -0.000816675 0.002297372 0.003703914 8 6 0.000199246 0.000696692 -0.000068891 9 6 -0.001768681 -0.002095092 0.001040230 10 6 -0.000128689 0.000845122 0.000464456 11 53 0.000545767 0.001403796 -0.000280074 12 1 0.006367311 -0.002081731 -0.008468013 13 1 0.000162230 0.000750869 0.000022881 14 1 0.000086336 0.000146247 -0.000635802 15 1 -0.001098997 0.000117148 0.000197084 16 1 -0.001402642 0.002019397 -0.000628912 17 1 0.000618755 -0.000330012 0.000299242 18 1 0.000010228 -0.000162455 -0.000315306 19 1 -0.000597545 0.000172592 0.000073691 20 1 0.001307135 0.000336694 -0.002030435 21 1 -0.001719172 0.001049577 0.000210487 22 1 -0.000953457 -0.000843951 0.000263600 23 1 -0.000281673 -0.001027835 0.000065655 24 1 0.000611215 -0.001435245 0.000821952 25 1 0.000017413 0.000535285 -0.000817907 26 1 -0.000021431 -0.000418888 0.001494912 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128807 RMS 0.002714063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007312267 RMS 0.001540612 Search for a local minimum. Step number 40 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 35 36 38 40 37 ITU= 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02421174 RMS(Int)= 0.00020853 Iteration 2 RMS(Cart)= 0.00030605 RMS(Int)= 0.00005437 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56773 -0.00164 0.00000 -0.01122 -0.01120 2.55653 R2 2.57578 -0.00527 0.00000 -0.03601 -0.03597 2.53981 R3 2.01363 0.00731 0.00000 0.05000 0.05005 2.06369 R4 2.65767 -0.00386 0.00000 -0.02639 -0.02640 2.63127 R5 2.78077 -0.00004 0.00000 -0.00029 -0.00029 2.78047 R6 2.61353 -0.00644 0.00000 -0.04405 -0.04408 2.56946 R7 2.03462 0.00051 0.00000 0.00350 0.00350 2.03812 R8 2.64154 0.00104 0.00000 0.00709 0.00708 2.64862 R9 2.03600 -0.00046 0.00000 -0.00312 -0.00312 2.03288 R10 2.81280 -0.00308 0.00000 -0.02108 -0.02111 2.79169 R11 2.91911 -0.00113 0.00000 -0.00772 -0.00777 2.91135 R12 2.90445 0.00396 0.00000 0.02710 0.02710 2.93154 R13 2.07886 0.00044 0.00000 0.00304 0.00304 2.08190 R14 2.08178 -0.00151 0.00000 -0.01029 -0.01033 2.07145 R15 2.06907 -0.00007 0.00000 -0.00047 -0.00047 2.06860 R16 2.07584 -0.00010 0.00000 -0.00070 -0.00070 2.07515 R17 2.92149 -0.00270 0.00000 -0.01847 -0.01850 2.90300 R18 2.07264 0.00035 0.00000 0.00236 0.00236 2.07500 R19 2.07199 0.00090 0.00000 0.00613 0.00610 2.07809 R20 2.07456 0.00089 0.00000 0.00605 0.00605 2.08061 R21 2.08226 0.00026 0.00000 0.00175 0.00175 2.08401 R22 2.07870 0.00019 0.00000 0.00129 0.00129 2.07999 R23 2.06998 0.00138 0.00000 0.00943 0.00943 2.07941 R24 2.06669 0.00097 0.00000 0.00663 0.00663 2.07332 R25 2.06185 0.00095 0.00000 0.00648 0.00648 2.06833 R26 5.30591 -0.00193 0.00000 -0.01322 -0.01315 5.29276 R27 6.00916 0.00080 0.00000 0.00549 0.00547 6.01463 R28 9.31866 0.00020 0.00000 0.00135 0.00136 9.32002 A1 1.89789 -0.00203 0.00000 -0.01386 -0.01387 1.88402 A2 2.24033 -0.00163 0.00000 -0.01115 -0.01121 2.22912 A3 2.14339 0.00363 0.00000 0.02480 0.02486 2.16825 A4 1.88334 0.00352 0.00000 0.02408 0.02410 1.90744 A5 2.14709 0.00091 0.00000 0.00623 0.00622 2.15330 A6 2.24628 -0.00446 0.00000 -0.03049 -0.03048 2.21580 A7 1.88021 -0.00281 0.00000 -0.01924 -0.01927 1.86094 A8 2.13205 0.00134 0.00000 0.00919 0.00921 2.14126 A9 2.27075 0.00146 0.00000 0.01000 0.01002 2.28077 A10 1.86179 0.00229 0.00000 0.01564 0.01561 1.87739 A11 2.27196 -0.00093 0.00000 -0.00635 -0.00634 2.26562 A12 2.14932 -0.00136 0.00000 -0.00931 -0.00929 2.14003 A13 1.89996 -0.00089 0.00000 -0.00609 -0.00608 1.89389 A14 2.15199 0.00072 0.00000 0.00491 0.00492 2.15691 A15 2.22573 0.00015 0.00000 0.00101 0.00099 2.22672 A16 1.93535 0.00037 0.00000 0.00251 0.00247 1.93781 A17 1.91640 -0.00018 0.00000 -0.00123 -0.00121 1.91519 A18 1.89725 -0.00009 0.00000 -0.00060 -0.00061 1.89664 A19 1.92741 -0.00044 0.00000 -0.00298 -0.00296 1.92445 A20 1.91363 0.00009 0.00000 0.00059 0.00063 1.91426 A21 1.87249 0.00025 0.00000 0.00171 0.00169 1.87418 A22 1.97412 -0.00192 0.00000 -0.01316 -0.01314 1.96099 A23 1.86947 -0.00020 0.00000 -0.00136 -0.00143 1.86804 A24 1.88115 0.00135 0.00000 0.00926 0.00931 1.89046 A25 1.91851 0.00020 0.00000 0.00137 0.00135 1.91986 A26 1.93278 0.00073 0.00000 0.00501 0.00500 1.93778 A27 1.88454 -0.00011 0.00000 -0.00077 -0.00078 1.88376 A28 1.94303 0.00005 0.00000 0.00033 0.00034 1.94336 A29 1.94482 -0.00125 0.00000 -0.00856 -0.00858 1.93623 A30 1.94046 -0.00046 0.00000 -0.00316 -0.00314 1.93732 A31 1.88164 0.00079 0.00000 0.00542 0.00543 1.88707 A32 1.88916 -0.00038 0.00000 -0.00260 -0.00262 1.88653 A33 1.86142 0.00136 0.00000 0.00928 0.00926 1.87068 A34 1.95199 0.00124 0.00000 0.00845 0.00846 1.96045 A35 1.91651 0.00080 0.00000 0.00544 0.00548 1.92199 A36 1.89954 -0.00026 0.00000 -0.00177 -0.00177 1.89777 A37 1.91935 -0.00149 0.00000 -0.01020 -0.01024 1.90911 A38 1.91172 -0.00064 0.00000 -0.00439 -0.00440 1.90732 A39 1.86246 0.00033 0.00000 0.00223 0.00219 1.86465 A40 1.88567 -0.00013 0.00000 -0.00091 -0.00093 1.88474 A41 1.92659 0.00047 0.00000 0.00320 0.00321 1.92980 A42 1.91599 -0.00135 0.00000 -0.00923 -0.00924 1.90675 A43 1.91810 0.00051 0.00000 0.00346 0.00345 1.92155 A44 1.91670 -0.00030 0.00000 -0.00207 -0.00210 1.91460 A45 1.90083 0.00079 0.00000 0.00542 0.00543 1.90626 A46 1.21507 -0.00045 0.00000 -0.00308 -0.00284 1.21223 A47 1.63269 -0.00031 0.00000 -0.00209 -0.00189 1.63080 A48 0.49049 0.00049 0.00000 0.00337 0.00334 0.49383 A49 1.85242 -0.00260 0.00000 -0.01781 -0.01750 1.83493 A50 2.55314 0.00156 0.00000 0.01069 0.01068 2.56382 A51 2.09824 0.00139 0.00000 0.00949 0.00947 2.10771 D1 0.05195 -0.00126 0.00000 -0.00859 -0.00862 0.04334 D2 3.08109 -0.00177 0.00000 -0.01214 -0.01213 3.06897 D3 -3.02975 -0.00081 0.00000 -0.00552 -0.00569 -3.03545 D4 -0.00061 -0.00133 0.00000 -0.00907 -0.00921 -0.00982 D5 -0.05296 0.00136 0.00000 0.00930 0.00919 -0.04378 D6 -3.08960 0.00160 0.00000 0.01093 0.01081 -3.07879 D7 3.03276 0.00074 0.00000 0.00505 0.00496 3.03773 D8 -0.00387 0.00098 0.00000 0.00667 0.00659 0.00271 D9 1.45811 -0.00168 0.00000 -0.01148 -0.01163 1.44648 D10 -1.61599 -0.00097 0.00000 -0.00662 -0.00683 -1.62282 D11 -0.03140 0.00085 0.00000 0.00583 0.00580 -0.02560 D12 3.09166 0.00056 0.00000 0.00383 0.00383 3.09549 D13 -3.05213 0.00090 0.00000 0.00618 0.00615 -3.04598 D14 0.07093 0.00061 0.00000 0.00418 0.00418 0.07511 D15 -0.77485 -0.00076 0.00000 -0.00522 -0.00524 -0.78009 D16 1.32291 0.00005 0.00000 0.00033 0.00031 1.32323 D17 -2.86469 0.00047 0.00000 0.00319 0.00315 -2.86154 D18 2.22949 -0.00075 0.00000 -0.00511 -0.00508 2.22441 D19 -1.95594 0.00007 0.00000 0.00044 0.00048 -1.95546 D20 0.13965 0.00048 0.00000 0.00330 0.00331 0.14296 D21 -0.00066 -0.00012 0.00000 -0.00081 -0.00075 -0.00141 D22 3.12438 -0.00034 0.00000 -0.00233 -0.00233 3.12205 D23 -3.12173 0.00021 0.00000 0.00146 0.00148 -3.12025 D24 0.00330 -0.00001 0.00000 -0.00006 -0.00009 0.00321 D25 0.03256 -0.00066 0.00000 -0.00450 -0.00456 0.02800 D26 3.06352 -0.00087 0.00000 -0.00594 -0.00599 3.05753 D27 -3.09392 -0.00046 0.00000 -0.00312 -0.00313 -3.09705 D28 -0.06296 -0.00067 0.00000 -0.00456 -0.00456 -0.06753 D29 1.83207 -0.00069 0.00000 -0.00469 -0.00462 1.82745 D30 -0.28443 0.00039 0.00000 0.00268 0.00269 -0.28174 D31 -2.30845 -0.00005 0.00000 -0.00035 -0.00033 -2.30879 D32 -1.18419 -0.00035 0.00000 -0.00239 -0.00232 -1.18651 D33 2.98249 0.00073 0.00000 0.00498 0.00499 2.98749 D34 0.95847 0.00029 0.00000 0.00195 0.00197 0.96044 D35 -3.05852 0.00092 0.00000 0.00629 0.00630 -3.05222 D36 -0.96995 -0.00046 0.00000 -0.00317 -0.00316 -0.97311 D37 1.11094 -0.00002 0.00000 -0.00012 -0.00011 1.11083 D38 1.08990 0.00135 0.00000 0.00920 0.00922 1.09912 D39 -3.10471 -0.00004 0.00000 -0.00026 -0.00024 -3.10496 D40 -1.02382 0.00041 0.00000 0.00279 0.00280 -1.02101 D41 -0.95363 0.00120 0.00000 0.00819 0.00822 -0.94542 D42 1.13494 -0.00019 0.00000 -0.00127 -0.00124 1.13369 D43 -3.06735 0.00026 0.00000 0.00178 0.00181 -3.06555 D44 3.11867 0.00052 0.00000 0.00355 0.00354 3.12221 D45 -1.02868 0.00002 0.00000 0.00012 0.00014 -1.02855 D46 1.00417 0.00071 0.00000 0.00483 0.00483 1.00900 D47 -1.03617 0.00024 0.00000 0.00166 0.00165 -1.03452 D48 1.09966 -0.00026 0.00000 -0.00176 -0.00175 1.09791 D49 3.13251 0.00043 0.00000 0.00294 0.00295 3.13545 D50 1.02352 0.00034 0.00000 0.00232 0.00232 1.02584 D51 -3.12384 -0.00016 0.00000 -0.00110 -0.00108 -3.12492 D52 -1.09099 0.00053 0.00000 0.00361 0.00362 -1.08737 D53 -0.11574 -0.00004 0.00000 -0.00028 -0.00024 -0.11598 D54 2.00251 0.00041 0.00000 0.00279 0.00279 2.00530 D55 -2.18711 0.00008 0.00000 0.00056 0.00058 -2.18653 D56 3.14005 0.00022 0.00000 0.00148 0.00148 3.14153 D57 1.00584 -0.00059 0.00000 -0.00406 -0.00403 1.00181 D58 -1.03570 0.00026 0.00000 0.00177 0.00176 -1.03394 D59 -1.04183 0.00040 0.00000 0.00276 0.00277 -1.03906 D60 3.10715 -0.00041 0.00000 -0.00278 -0.00274 3.10440 D61 1.06561 0.00045 0.00000 0.00305 0.00305 1.06866 D62 1.03215 0.00098 0.00000 0.00672 0.00673 1.03888 D63 -1.10206 0.00017 0.00000 0.00119 0.00122 -1.10084 D64 3.13958 0.00103 0.00000 0.00702 0.00701 -3.13659 D65 0.25439 0.00015 0.00000 0.00104 0.00104 0.25543 D66 2.39143 -0.00005 0.00000 -0.00032 -0.00034 2.39109 D67 -1.86620 0.00059 0.00000 0.00400 0.00405 -1.86215 D68 1.09692 -0.00426 0.00000 -0.02911 -0.02906 1.06786 D69 1.35902 -0.00352 0.00000 -0.02408 -0.02405 1.33497 D70 0.14951 -0.00087 0.00000 -0.00596 -0.00591 0.14359 D71 -2.41091 0.00034 0.00000 0.00230 0.00228 -2.40863 D72 -0.09912 -0.00156 0.00000 -0.01068 -0.01069 -0.10981 D73 0.44261 -0.00057 0.00000 -0.00387 -0.00391 0.43870 Item Value Threshold Converged? Maximum Force 0.007312 0.000450 NO RMS Force 0.001541 0.000300 NO Maximum Displacement 0.095487 0.001800 NO RMS Displacement 0.024276 0.001200 NO Predicted change in Energy=-1.978465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891720 1.009330 -0.839934 2 7 0 1.792427 1.747482 -0.151399 3 6 0 1.181549 2.279430 0.981149 4 6 0 -0.116602 1.876291 0.948545 5 7 0 -0.290025 1.101378 -0.206398 6 6 0 -1.807973 -0.828329 0.302870 7 6 0 -1.500262 0.363812 -0.623207 8 6 0 -3.321271 -2.868850 0.653877 9 6 0 -3.005755 -1.655352 -0.233693 10 6 0 3.220538 1.812988 -0.499418 11 53 0 2.021214 -2.047116 -0.711446 12 1 0 1.070482 0.386980 -1.719315 13 1 0 1.715921 2.870987 1.707594 14 1 0 -0.913038 2.061360 1.647603 15 1 0 -2.021423 -0.463581 1.320280 16 1 0 -0.917517 -1.464743 0.363235 17 1 0 -1.324110 0.009362 -1.643798 18 1 0 -2.341710 1.068849 -0.650671 19 1 0 -4.170787 -3.442196 0.259796 20 1 0 -2.455003 -3.542988 0.720294 21 1 0 -3.567760 -2.553958 1.679702 22 1 0 -3.901792 -1.017444 -0.313559 23 1 0 -2.768895 -2.001214 -1.251425 24 1 0 3.566643 0.789588 -0.708444 25 1 0 3.374012 2.449977 -1.379437 26 1 0 3.779418 2.225958 0.346200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.352857 0.000000 3 C 2.239084 1.392410 0.000000 4 C 2.228675 2.207002 1.359698 0.000000 5 N 1.344010 2.181074 2.227914 1.401591 0.000000 6 C 3.459961 4.450173 4.365256 3.254627 2.507446 7 C 2.487015 3.602631 3.665469 2.583121 1.477298 8 C 5.917858 6.936058 6.847429 5.733506 5.068652 9 C 4.760081 5.882908 5.872977 4.713533 3.869819 10 C 2.487008 1.471364 2.562641 3.638284 3.593926 11 I 3.261000 3.842522 4.721113 4.766439 3.938263 12 H 1.092055 2.197847 3.299425 3.277909 2.156447 13 H 3.261131 2.173469 1.078525 2.218945 3.289179 14 H 3.248348 3.264119 2.208848 1.075753 2.178768 15 H 3.914383 4.647590 4.230620 3.039988 2.788831 16 H 3.292718 4.234033 4.336672 3.485191 2.702444 17 H 2.560476 3.867961 4.280406 3.415221 2.080373 18 H 3.239512 4.219112 4.067148 2.856669 2.099488 19 H 6.830408 7.915919 7.867964 6.722878 5.993473 20 H 5.861609 6.840291 6.869723 5.906674 5.207305 21 H 6.239595 7.112449 6.812162 5.663231 5.259506 22 H 5.230931 6.332080 6.195643 4.928922 4.188765 23 H 4.757394 6.005700 6.238133 5.187443 4.106453 24 H 2.687152 2.091818 3.280705 4.182442 3.901685 25 H 2.920326 2.122025 3.226198 4.234738 4.076753 26 H 3.350507 2.103492 2.674873 3.957785 4.257982 6 7 8 9 10 6 C 0.000000 7 C 1.540618 0.000000 8 C 2.564567 3.923916 0.000000 9 C 1.551306 2.548579 1.536199 0.000000 10 C 5.736388 4.939777 8.126806 7.132091 0.000000 11 I 4.144508 4.268624 5.575079 5.064795 4.047683 12 H 3.721788 2.794766 5.959863 4.795195 2.853838 13 H 5.298680 4.697062 7.709044 6.822798 2.873001 14 H 3.310516 2.895355 5.576204 4.661833 4.664531 15 H 1.101692 2.175622 2.814075 2.191817 5.997685 16 H 1.096165 2.157840 2.798933 2.180228 5.348943 17 H 2.173790 1.094655 4.189519 2.754560 5.021603 18 H 2.189384 1.098120 4.262260 2.834801 5.613843 19 H 3.523784 4.732557 1.098045 2.189439 9.100827 20 H 2.821749 4.240237 1.099679 2.185541 7.898477 21 H 2.823175 4.253389 1.101013 2.187332 8.360609 22 H 2.190851 2.787668 2.168096 1.102808 7.666386 23 H 2.171373 2.756344 2.165199 1.100682 7.140515 24 H 5.703236 5.085477 7.917288 7.028480 1.100376 25 H 6.358492 5.355607 8.789261 7.672542 1.097152 26 H 6.367848 5.681757 8.744800 7.838330 1.094514 11 12 13 14 15 11 I 0.000000 12 H 2.800806 0.000000 13 H 5.489325 4.281423 0.000000 14 H 5.572659 4.251357 2.751458 0.000000 15 H 4.793579 4.418423 5.023653 2.776866 0.000000 16 H 3.182803 3.423161 5.247938 3.752735 1.771120 17 H 4.036034 2.425359 5.353738 3.900384 3.081506 18 H 5.361720 3.640055 5.027274 2.882403 2.517057 19 H 6.421093 6.786042 8.752470 6.544316 3.823159 20 H 4.931940 5.815959 7.714301 5.886108 3.167131 21 H 6.100091 6.458771 7.572852 5.324447 2.624885 22 H 6.024993 5.354630 7.124862 4.717821 2.551859 23 H 4.820666 4.545680 7.253117 5.324760 3.088154 24 H 3.230363 2.723008 3.687090 5.218803 6.075576 25 H 4.743429 3.110905 3.529345 5.262395 6.699852 26 H 4.740154 3.871244 2.554892 4.872360 6.467782 16 17 18 19 20 16 H 0.000000 17 H 2.523189 0.000000 18 H 3.078218 1.773224 0.000000 19 H 3.808515 4.862149 4.952172 0.000000 20 H 2.609685 4.414413 4.812632 1.779364 0.000000 21 H 3.153294 4.759225 4.478679 1.780096 1.771122 22 H 3.092575 3.077062 2.626808 2.506096 3.088757 23 H 2.514464 2.506746 3.157322 2.515058 2.522552 24 H 5.132075 5.040149 5.915231 8.872052 7.554649 25 H 6.064583 5.300834 5.925209 9.712301 8.619856 26 H 5.973505 5.909263 6.308793 9.764282 8.502275 21 22 23 24 25 21 H 0.000000 22 H 2.538806 0.000000 23 H 3.087914 1.769421 0.000000 24 H 8.232997 7.694076 6.944238 0.000000 25 H 9.087679 8.129972 7.587147 1.801175 0.000000 26 H 8.866051 8.363966 7.956242 1.794633 1.786718 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878209 1.290925 0.760917 2 7 0 -1.894589 1.834043 0.052245 3 6 0 -1.381114 2.757973 -0.854122 4 6 0 -0.035934 2.788671 -0.658350 5 7 0 0.262798 1.883273 0.369011 6 6 0 2.399191 0.685647 -0.168395 7 6 0 1.598012 1.495846 0.868521 8 6 0 4.551627 -0.649310 -0.570780 9 6 0 3.740144 0.186293 0.430804 10 6 0 -3.287424 1.369716 0.148799 11 53 0 -0.864519 -1.866280 -0.055170 12 1 0 -0.929344 0.473372 1.483121 13 1 0 -2.001298 3.289318 -1.558581 14 1 0 0.721244 3.359041 -1.166882 15 1 0 2.586831 1.304987 -1.059986 16 1 0 1.795004 -0.171854 -0.486560 17 1 0 1.441236 0.897155 1.771438 18 1 0 2.136588 2.408262 1.157138 19 1 0 5.496618 -0.994103 -0.130540 20 1 0 3.983651 -1.532781 -0.896628 21 1 0 4.788171 -0.063865 -1.472740 22 1 0 4.346829 1.042830 0.769129 23 1 0 3.524144 -0.423048 1.321618 24 1 0 -3.281228 0.269594 0.125960 25 1 0 -3.748560 1.724888 1.078825 26 1 0 -3.855596 1.753242 -0.704459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5737983 0.4798312 0.2779740 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 593.3563911835 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15686. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.708708224 A.U. after 13 cycles Convg = 0.2902D-08 -V/T = 2.0251 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15686. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005145582 -0.009327846 -0.013254026 2 7 0.015252404 0.000533057 -0.006299150 3 6 0.010210924 0.004486470 0.003071295 4 6 -0.019183635 -0.003893462 0.003800647 5 7 -0.008999865 0.002080255 0.004328633 6 6 -0.002945229 -0.002402298 -0.000418839 7 6 -0.004087301 0.000646762 0.001922480 8 6 0.001361019 -0.002697657 0.004326039 9 6 0.002287311 0.004250763 -0.000451998 10 6 0.002004019 -0.000892133 -0.000973162 11 53 0.000432925 0.000877047 -0.000275670 12 1 0.002145505 0.008099497 0.007595655 13 1 -0.000663063 -0.000353538 -0.001291570 14 1 -0.001351297 0.000018863 -0.000158167 15 1 -0.001073203 -0.000497899 -0.000656066 16 1 0.000932226 -0.000652004 -0.000418472 17 1 0.000079809 -0.000603752 -0.000029083 18 1 -0.000093174 -0.000165796 -0.000084734 19 1 0.000355664 0.000200544 0.000313096 20 1 -0.001216133 0.000753672 -0.000921047 21 1 -0.000673835 -0.000464855 -0.001288194 22 1 0.000644117 0.000275637 -0.000204805 23 1 -0.000059956 0.000014932 0.000190854 24 1 -0.000065400 0.001610278 0.000958886 25 1 0.000043616 -0.000887289 0.001160476 26 1 -0.000483030 -0.001009247 -0.000943079 ------------------------------------------------------------------- Cartesian Forces: Max 0.019183635 RMS 0.004297275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018141750 RMS 0.002578385 Search for a local minimum. Step number 41 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 33 34 35 36 38 41 37 ITU= 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.98980. Iteration 1 RMS(Cart)= 0.12147102 RMS(Int)= 0.01723154 Iteration 2 RMS(Cart)= 0.02074931 RMS(Int)= 0.00032168 Iteration 3 RMS(Cart)= 0.00038800 RMS(Int)= 0.00003009 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55653 0.00527 0.00988 0.00000 0.00987 2.56640 R2 2.53981 0.01559 0.02281 0.00000 0.02275 2.56257 R3 2.06369 -0.01084 -0.01863 0.00000 -0.01871 2.04498 R4 2.63127 0.00852 0.01679 0.00000 0.01679 2.64807 R5 2.78047 0.00136 0.00727 0.00000 0.00727 2.78774 R6 2.56946 0.01814 0.03154 0.00000 0.03155 2.60101 R7 2.03812 -0.00139 -0.00256 0.00000 -0.00256 2.03556 R8 2.64862 -0.00069 0.00005 0.00000 0.00005 2.64867 R9 2.03288 0.00090 0.00250 0.00000 0.00250 2.03538 R10 2.79169 0.00224 0.01414 0.00000 0.01417 2.80585 R11 2.91135 0.00069 0.00586 0.00000 0.00586 2.91721 R12 2.93154 -0.00410 -0.01190 0.00000 -0.01189 2.91966 R13 2.08190 -0.00056 -0.00205 0.00000 -0.00205 2.07985 R14 2.07145 0.00230 0.00651 0.00000 0.00657 2.07802 R15 2.06860 0.00023 0.00075 0.00000 0.00075 2.06934 R16 2.07515 -0.00003 -0.00161 0.00000 -0.00161 2.07353 R17 2.90300 0.00266 0.01191 0.00000 0.01191 2.91491 R18 2.07500 -0.00049 -0.00119 0.00000 -0.00119 2.07381 R19 2.07809 -0.00146 -0.00422 0.00000 -0.00423 2.07386 R20 2.08061 -0.00118 -0.00443 0.00000 -0.00443 2.07618 R21 2.08401 -0.00035 -0.00147 0.00000 -0.00147 2.08254 R22 2.07999 -0.00020 -0.00096 0.00000 -0.00096 2.07903 R23 2.07941 -0.00170 -0.00395 0.00000 -0.00395 2.07546 R24 2.07332 -0.00144 -0.00498 0.00000 -0.00498 2.06834 R25 2.06833 -0.00136 -0.00290 0.00000 -0.00290 2.06543 R26 5.29276 -0.00101 -0.30815 0.00000 -0.30819 4.98457 R27 6.01463 0.00121 0.31071 0.00000 0.31077 6.32540 R28 9.32002 0.00042 0.27181 0.00000 0.27180 9.59182 A1 1.88402 0.00363 0.00711 0.00000 0.00715 1.89117 A2 2.22912 -0.00429 -0.03753 0.00000 -0.03745 2.19167 A3 2.16825 0.00063 0.02511 0.00000 0.02500 2.19325 A4 1.90744 -0.00518 -0.01019 0.00000 -0.01021 1.89723 A5 2.15330 0.00245 0.00522 0.00000 0.00523 2.15854 A6 2.21580 0.00273 0.00582 0.00000 0.00583 2.22163 A7 1.86094 0.00416 0.00806 0.00000 0.00806 1.86899 A8 2.14126 -0.00226 -0.00340 0.00000 -0.00339 2.13786 A9 2.28077 -0.00190 -0.00448 0.00000 -0.00448 2.27628 A10 1.87739 -0.00339 -0.00779 0.00000 -0.00779 1.86961 A11 2.26562 0.00261 0.00963 0.00000 0.00963 2.27525 A12 2.14003 0.00077 -0.00171 0.00000 -0.00171 2.13832 A13 1.89389 0.00084 0.00374 0.00000 0.00373 1.89762 A14 2.15691 0.00078 0.01183 0.00000 0.01182 2.16873 A15 2.22672 -0.00169 -0.01923 0.00000 -0.01919 2.20753 A16 1.93781 -0.00052 0.00568 0.00000 0.00569 1.94350 A17 1.91519 0.00058 -0.00483 0.00000 -0.00486 1.91034 A18 1.89664 -0.00024 0.00908 0.00000 0.00911 1.90575 A19 1.92445 -0.00040 -0.01108 0.00000 -0.01108 1.91337 A20 1.91426 0.00065 -0.00244 0.00000 -0.00247 1.91179 A21 1.87418 -0.00006 0.00370 0.00000 0.00372 1.87789 A22 1.96099 -0.00135 -0.00365 0.00000 -0.00362 1.95737 A23 1.86804 -0.00006 0.00577 0.00000 0.00579 1.87383 A24 1.89046 0.00124 -0.00529 0.00000 -0.00533 1.88513 A25 1.91986 -0.00036 -0.00201 0.00000 -0.00204 1.91782 A26 1.93778 0.00061 0.00285 0.00000 0.00286 1.94064 A27 1.88376 -0.00004 0.00262 0.00000 0.00262 1.88639 A28 1.94336 -0.00008 -0.00384 0.00000 -0.00383 1.93954 A29 1.93623 -0.00031 -0.00023 0.00000 -0.00020 1.93604 A30 1.93732 0.00037 0.00089 0.00000 0.00087 1.93819 A31 1.88707 0.00008 -0.00397 0.00000 -0.00398 1.88309 A32 1.88653 -0.00039 -0.00409 0.00000 -0.00409 1.88245 A33 1.87068 0.00033 0.01151 0.00000 0.01150 1.88218 A34 1.96045 -0.00043 -0.00615 0.00000 -0.00614 1.95431 A35 1.92199 -0.00009 -0.00217 0.00000 -0.00217 1.91982 A36 1.89777 0.00002 0.00768 0.00000 0.00768 1.90544 A37 1.90911 0.00058 0.00285 0.00000 0.00283 1.91194 A38 1.90732 0.00004 -0.00128 0.00000 -0.00127 1.90605 A39 1.86465 -0.00010 -0.00063 0.00000 -0.00063 1.86402 A40 1.88474 0.00030 -0.00254 0.00000 -0.00254 1.88220 A41 1.92980 0.00048 0.00212 0.00000 0.00212 1.93192 A42 1.90675 0.00000 -0.00278 0.00000 -0.00278 1.90397 A43 1.92155 -0.00005 0.00253 0.00000 0.00253 1.92408 A44 1.91460 -0.00071 -0.00636 0.00000 -0.00636 1.90824 A45 1.90626 -0.00004 0.00673 0.00000 0.00673 1.91299 A46 1.21223 0.00170 -0.09971 0.00000 -0.09971 1.11252 A47 1.63080 0.00185 -0.08324 0.00000 -0.08320 1.54761 A48 0.49383 -0.00032 -0.01539 0.00000 -0.01539 0.47845 A49 1.83493 -0.00079 0.28222 0.00000 0.28212 2.11704 A50 2.56382 0.00088 0.03955 0.00000 0.03962 2.60343 A51 2.10771 0.00103 0.02741 0.00000 0.02743 2.13514 D1 0.04334 -0.00118 -0.02942 0.00000 -0.02942 0.01392 D2 3.06897 -0.00110 -0.02144 0.00000 -0.02144 3.04752 D3 -3.03545 -0.00084 0.02988 0.00000 0.02992 -3.00552 D4 -0.00982 -0.00076 0.03786 0.00000 0.03790 0.02808 D5 -0.04378 0.00090 0.02634 0.00000 0.02633 -0.01745 D6 -3.07879 0.00162 0.05795 0.00000 0.05793 -3.02086 D7 3.03773 0.00036 -0.03585 0.00000 -0.03587 3.00186 D8 0.00271 0.00108 -0.00424 0.00000 -0.00427 -0.00155 D9 1.44648 0.00022 -0.13999 0.00000 -0.14002 1.30646 D10 -1.62282 0.00055 -0.06947 0.00000 -0.06948 -1.69231 D11 -0.02560 0.00074 0.02063 0.00000 0.02064 -0.00496 D12 3.09549 0.00050 0.03207 0.00000 0.03207 3.12756 D13 -3.04598 0.00071 0.01239 0.00000 0.01241 -3.03357 D14 0.07511 0.00047 0.02383 0.00000 0.02384 0.09895 D15 -0.78009 -0.00021 0.13831 0.00000 0.13832 -0.64177 D16 1.32323 0.00021 0.14108 0.00000 0.14109 1.46431 D17 -2.86154 0.00046 0.14895 0.00000 0.14896 -2.71258 D18 2.22441 -0.00065 0.14674 0.00000 0.14673 2.37115 D19 -1.95546 -0.00023 0.14951 0.00000 0.14951 -1.80596 D20 0.14296 0.00002 0.15738 0.00000 0.15738 0.30034 D21 -0.00141 -0.00008 -0.00416 0.00000 -0.00417 -0.00558 D22 3.12205 -0.00042 0.00976 0.00000 0.00976 3.13181 D23 -3.12025 0.00019 -0.01687 0.00000 -0.01688 -3.13713 D24 0.00321 -0.00015 -0.00295 0.00000 -0.00294 0.00027 D25 0.02800 -0.00067 -0.01377 0.00000 -0.01376 0.01425 D26 3.05753 -0.00122 -0.04377 0.00000 -0.04376 3.01377 D27 -3.09705 -0.00039 -0.02650 0.00000 -0.02650 -3.12355 D28 -0.06753 -0.00095 -0.05650 0.00000 -0.05650 -0.12403 D29 1.82745 -0.00117 -0.19195 0.00000 -0.19198 1.63547 D30 -0.28174 0.00013 -0.19107 0.00000 -0.19110 -0.47284 D31 -2.30879 -0.00041 -0.19445 0.00000 -0.19446 -2.50325 D32 -1.18651 -0.00051 -0.15662 0.00000 -0.15665 -1.34316 D33 2.98749 0.00080 -0.15574 0.00000 -0.15577 2.83172 D34 0.96044 0.00026 -0.15912 0.00000 -0.15914 0.80131 D35 -3.05222 0.00102 -0.04892 0.00000 -0.04896 -3.10118 D36 -0.97311 -0.00018 -0.04537 0.00000 -0.04538 -1.01849 D37 1.11083 -0.00007 -0.04159 0.00000 -0.04161 1.06923 D38 1.09912 0.00147 -0.03545 0.00000 -0.03548 1.06364 D39 -3.10496 0.00028 -0.03189 0.00000 -0.03189 -3.13685 D40 -1.02101 0.00038 -0.02812 0.00000 -0.02813 -1.04914 D41 -0.94542 0.00135 -0.04240 0.00000 -0.04245 -0.98787 D42 1.13369 0.00016 -0.03884 0.00000 -0.03887 1.09483 D43 -3.06555 0.00026 -0.03507 0.00000 -0.03510 -3.10064 D44 3.12221 -0.00026 0.02582 0.00000 0.02585 -3.13512 D45 -1.02855 0.00013 0.02370 0.00000 0.02372 -1.00483 D46 1.00900 -0.00004 0.02617 0.00000 0.02619 1.03519 D47 -1.03452 -0.00014 0.01599 0.00000 0.01599 -1.01852 D48 1.09791 0.00024 0.01387 0.00000 0.01386 1.11177 D49 3.13545 0.00007 0.01634 0.00000 0.01633 -3.13140 D50 1.02584 -0.00006 0.01243 0.00000 0.01244 1.03828 D51 -3.12492 0.00033 0.01031 0.00000 0.01031 -3.11461 D52 -1.08737 0.00016 0.01278 0.00000 0.01278 -1.07459 D53 -0.11598 0.00063 0.06299 0.00000 0.06293 -0.05305 D54 2.00530 0.00025 0.07421 0.00000 0.07416 2.07946 D55 -2.18653 0.00010 0.06169 0.00000 0.06164 -2.12489 D56 3.14153 0.00020 -0.00103 0.00000 -0.00104 3.14048 D57 1.00181 0.00020 0.00389 0.00000 0.00389 1.00569 D58 -1.03394 -0.00003 0.00377 0.00000 0.00376 -1.03018 D59 -1.03906 0.00005 -0.00877 0.00000 -0.00877 -1.04783 D60 3.10440 0.00004 -0.00385 0.00000 -0.00384 3.10056 D61 1.06866 -0.00019 -0.00397 0.00000 -0.00396 1.06469 D62 1.03888 0.00050 0.00613 0.00000 0.00612 1.04499 D63 -1.10084 0.00050 0.01105 0.00000 0.01105 -1.08980 D64 -3.13659 0.00026 0.01093 0.00000 0.01093 -3.12566 D65 0.25543 0.00047 0.03361 0.00000 0.03358 0.28901 D66 2.39109 0.00023 0.02611 0.00000 0.02610 2.41719 D67 -1.86215 -0.00001 0.02526 0.00000 0.02524 -1.83692 D68 1.06786 -0.00034 0.01436 0.00000 0.01423 1.08209 D69 1.33497 -0.00127 -0.04589 0.00000 -0.04597 1.28900 D70 0.14359 0.00109 0.02644 0.00000 0.02632 0.16992 D71 -2.40863 -0.00085 -0.10067 0.00000 -0.10066 -2.50929 D72 -0.10981 -0.00003 0.06929 0.00000 0.06922 -0.04060 D73 0.43870 -0.00135 -0.06760 0.00000 -0.06760 0.37110 Item Value Threshold Converged? Maximum Force 0.018142 0.000450 NO RMS Force 0.002578 0.000300 NO Maximum Displacement 0.682322 0.001800 NO RMS Displacement 0.132584 0.001200 NO Predicted change in Energy=-4.903123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877776 0.988436 -0.816767 2 7 0 1.782379 1.728000 -0.124586 3 6 0 1.121351 2.378533 0.925882 4 6 0 -0.205890 2.021740 0.851080 5 7 0 -0.341052 1.163363 -0.248672 6 6 0 -1.773137 -0.839476 0.255083 7 6 0 -1.558680 0.405263 -0.632445 8 6 0 -3.244531 -2.888399 0.687276 9 6 0 -3.011488 -1.645636 -0.196212 10 6 0 3.234276 1.696925 -0.383951 11 53 0 2.156441 -2.076509 -1.072515 12 1 0 1.111040 0.285720 -1.605970 13 1 0 1.634671 3.016717 1.625538 14 1 0 -1.038861 2.298588 1.475262 15 1 0 -1.897910 -0.525677 1.302603 16 1 0 -0.879642 -1.478402 0.203648 17 1 0 -1.438484 0.101249 -1.677559 18 1 0 -2.415983 1.087501 -0.572658 19 1 0 -4.127283 -3.449660 0.355531 20 1 0 -2.380926 -3.564455 0.648462 21 1 0 -3.401588 -2.602848 1.736496 22 1 0 -3.907346 -1.004218 -0.173991 23 1 0 -2.874369 -1.964303 -1.240261 24 1 0 3.508267 0.664772 -0.640509 25 1 0 3.495147 2.373007 -1.204211 26 1 0 3.765820 1.997772 0.522448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358079 0.000000 3 C 2.242437 1.401297 0.000000 4 C 2.241375 2.234148 1.376396 0.000000 5 N 1.356051 2.200722 2.234914 1.401618 0.000000 6 C 3.393739 4.402020 4.379910 3.316328 2.513165 7 C 2.512047 3.629081 3.674880 2.577573 1.484794 8 C 5.855375 6.873143 6.845322 5.776646 5.071781 9 C 4.738122 5.862399 5.876512 4.734749 3.876139 10 C 2.498475 1.475208 2.577732 3.669543 3.617452 11 I 3.330807 3.938627 4.991232 5.106512 4.172884 12 H 1.082156 2.173791 3.284850 3.284076 2.172806 13 H 3.263689 2.178426 1.077170 2.231015 3.294095 14 H 3.262421 3.293096 2.230409 1.077074 2.178904 15 H 3.806403 4.545378 4.206221 3.091301 2.771843 16 H 3.196100 4.180324 4.404718 3.622720 2.733787 17 H 2.625476 3.928359 4.303101 3.406110 2.091449 18 H 3.304278 4.270510 4.052791 2.790043 2.101442 19 H 6.791288 7.871644 7.863923 6.749749 5.998382 20 H 5.787473 6.777964 6.903768 5.998117 5.226681 21 H 6.142429 7.006668 6.777037 5.690629 5.243292 22 H 5.223144 6.311928 6.159588 4.889578 4.174019 23 H 4.793392 6.046747 6.286349 5.232879 4.145267 24 H 2.656183 2.091727 3.329853 4.226246 3.901204 25 H 2.986265 2.124899 3.189394 4.247974 4.134334 26 H 3.339619 2.103679 2.702028 3.985355 4.261135 6 7 8 9 10 6 C 0.000000 7 C 1.543720 0.000000 8 C 2.559273 3.928354 0.000000 9 C 1.545016 2.550909 1.542504 0.000000 10 C 5.649414 4.970167 8.009224 7.086432 0.000000 11 I 4.328320 4.489429 5.738165 5.259377 3.984301 12 H 3.612210 2.844194 5.857048 4.765793 2.827182 13 H 5.325554 4.702730 7.717340 6.829575 2.887669 14 H 3.446077 2.880507 5.691287 4.716142 4.698762 15 H 1.100607 2.173968 2.788273 2.177340 5.841554 16 H 1.099640 2.169870 2.795477 2.175459 5.229942 17 H 2.175330 1.095050 4.218086 2.778550 5.104340 18 H 2.193546 1.097266 4.252259 2.822477 5.686161 19 H 3.516412 4.736481 1.097414 2.191785 9.012586 20 H 2.819515 4.251526 1.097439 2.189280 7.763922 21 H 2.820624 4.249344 1.098667 2.191756 8.186515 22 H 2.183138 2.777238 2.175142 1.102032 7.638261 23 H 2.171175 2.777647 2.169417 1.100176 7.173103 24 H 5.563998 5.073594 7.745213 6.931276 1.098286 25 H 6.340694 5.453448 8.756905 7.713744 1.094518 26 H 6.229086 5.676281 8.546746 7.728053 1.092981 11 12 13 14 15 11 I 0.000000 12 H 2.637720 0.000000 13 H 5.787287 4.263235 0.000000 14 H 5.986869 4.262358 2.772375 0.000000 15 H 4.948134 4.262856 5.013180 2.957069 0.000000 16 H 3.347256 3.217088 5.343186 3.988485 1.775460 17 H 4.246433 2.557191 5.371655 3.863713 3.079850 18 H 5.582820 3.761712 4.996172 2.749031 2.527320 19 H 6.588630 6.726111 8.753688 6.620764 3.796936 20 H 5.075770 5.665698 7.771198 6.071245 3.145691 21 H 6.249741 6.315039 7.546902 5.447459 2.600759 22 H 6.223076 5.375751 7.079560 4.675123 2.539126 23 H 5.034857 4.591278 7.304437 5.377304 3.080466 24 H 3.086857 2.611991 3.765233 5.274677 5.866822 25 H 4.648405 3.194079 3.447204 5.267100 6.616007 26 H 4.661950 3.809087 2.607078 4.907474 6.249343 16 17 18 19 20 16 H 0.000000 17 H 2.519234 0.000000 18 H 3.089798 1.774544 0.000000 19 H 3.802118 4.896126 4.937197 0.000000 20 H 2.608319 4.442517 4.809683 1.774471 0.000000 21 H 3.158198 4.777206 4.463439 1.775046 1.774896 22 H 3.087792 3.094844 2.599690 2.511763 3.092119 23 H 2.509962 2.553332 3.157423 2.514484 2.524133 24 H 4.955758 5.085605 5.939701 8.730536 7.364129 25 H 5.996182 5.452124 6.082174 9.717905 8.556523 26 H 5.810830 5.960001 6.343701 9.591843 8.290762 21 22 23 24 25 21 H 0.000000 22 H 2.541922 0.000000 23 H 3.089787 1.767976 0.000000 24 H 8.004598 7.615411 6.928909 0.000000 25 H 8.998436 8.201458 7.706121 1.798889 0.000000 26 H 8.602986 8.268885 7.930782 1.787650 1.787573 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519786 1.427779 0.681385 2 7 0 -1.377346 2.220397 -0.011958 3 6 0 -0.634161 3.170178 -0.725557 4 6 0 0.693270 2.939581 -0.444099 5 7 0 0.744647 1.856361 0.443893 6 6 0 2.525429 0.189732 -0.162044 7 6 0 1.966827 1.152297 0.907771 8 6 0 4.337744 -1.534927 -0.701435 9 6 0 3.762144 -0.575128 0.360068 10 6 0 -2.831348 1.982841 -0.087356 11 53 0 -1.357216 -1.718163 -0.022914 12 1 0 -0.790820 0.533976 1.227937 13 1 0 -1.095398 3.905698 -1.363182 14 1 0 1.578505 3.441850 -0.796481 15 1 0 2.797013 0.760711 -1.062911 16 1 0 1.742411 -0.527896 -0.446823 17 1 0 1.698696 0.591799 1.809482 18 1 0 2.709878 1.910149 1.186210 19 1 0 5.215465 -2.069675 -0.316768 20 1 0 3.591600 -2.282318 -0.999845 21 1 0 4.645165 -0.987574 -1.603082 22 1 0 4.541602 0.138003 0.673697 23 1 0 3.479942 -1.151181 1.253887 24 1 0 -2.993288 0.897334 -0.128381 25 1 0 -3.338477 2.408701 0.784098 26 1 0 -3.221679 2.441659 -0.999351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5580350 0.4496897 0.2625486 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 590.1471323412 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15666. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710145506 A.U. after 16 cycles Convg = 0.1356D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15666. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016747 0.000204896 -0.000285989 2 7 0.000210710 -0.000127895 0.000038254 3 6 -0.000205101 -0.000265485 -0.000121311 4 6 -0.000325714 0.000012417 0.000186140 5 7 -0.000904526 0.000101817 0.000737836 6 6 0.000088500 -0.000719728 0.000249979 7 6 0.000072567 -0.000114932 0.000349199 8 6 -0.000016431 -0.000274136 0.000256940 9 6 0.000208314 0.000298411 -0.000001777 10 6 0.000009916 0.000014993 0.000036768 11 53 0.000143804 -0.000384926 0.000149425 12 1 0.001082776 -0.000129194 -0.001040959 13 1 0.000045571 0.000030601 -0.000087901 14 1 -0.000075553 -0.000013185 0.000007633 15 1 0.000063450 -0.000228563 0.000084745 16 1 -0.000111306 0.001386201 -0.000254275 17 1 0.000104314 0.000181640 -0.000140882 18 1 -0.000019698 -0.000100457 0.000076602 19 1 -0.000055878 0.000033794 -0.000048571 20 1 0.000047361 0.000389574 -0.000127451 21 1 -0.000074682 -0.000090242 0.000067481 22 1 -0.000044164 -0.000003342 0.000018694 23 1 -0.000001496 -0.000030114 -0.000064839 24 1 -0.000228368 -0.000212125 0.000035968 25 1 0.000031488 -0.000031279 -0.000084101 26 1 -0.000062602 0.000071255 -0.000037608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386201 RMS 0.000315717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001124258 RMS 0.000236772 Search for a local minimum. Step number 42 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 34 35 36 38 37 42 ITU= 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00105 0.00152 0.00278 0.00294 Eigenvalues --- 0.00525 0.00780 0.00911 0.01088 0.01236 Eigenvalues --- 0.01310 0.01734 0.02064 0.02527 0.02781 Eigenvalues --- 0.03484 0.03579 0.04187 0.04613 0.04820 Eigenvalues --- 0.05109 0.05430 0.05703 0.05818 0.06291 Eigenvalues --- 0.06568 0.07498 0.07683 0.08094 0.08341 Eigenvalues --- 0.09464 0.10284 0.11414 0.12229 0.12477 Eigenvalues --- 0.15340 0.15818 0.15985 0.16094 0.16194 Eigenvalues --- 0.16820 0.17157 0.18557 0.19465 0.23456 Eigenvalues --- 0.25762 0.27057 0.27585 0.27992 0.28939 Eigenvalues --- 0.32898 0.33527 0.34390 0.35818 0.36833 Eigenvalues --- 0.36958 0.37077 0.37189 0.37219 0.37226 Eigenvalues --- 0.37228 0.37240 0.37245 0.37254 0.37271 Eigenvalues --- 0.37406 0.37680 0.38896 0.42025 0.46787 Eigenvalues --- 0.53146 0.82494 RFO step: Lambda=-2.76192604D-04 EMin= 2.00543963D-06 Quartic linear search produced a step of -0.00807. Maximum step size ( 0.202) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.02732661 RMS(Int)= 0.00061868 Iteration 2 RMS(Cart)= 0.00066781 RMS(Int)= 0.00024067 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00024067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56640 -0.00037 0.00000 0.00071 0.00081 2.56721 R2 2.56257 0.00112 0.00000 0.00003 0.00055 2.56311 R3 2.04498 0.00088 0.00000 -0.00592 -0.00537 2.03961 R4 2.64807 0.00016 0.00000 0.00057 0.00049 2.64856 R5 2.78774 -0.00023 0.00000 -0.00056 -0.00056 2.78718 R6 2.60101 0.00009 0.00000 -0.00043 -0.00059 2.60042 R7 2.03556 -0.00002 0.00000 -0.00005 -0.00005 2.03551 R8 2.64867 -0.00019 0.00000 0.00113 0.00112 2.64980 R9 2.03538 0.00006 0.00000 0.00000 0.00000 2.03538 R10 2.80585 -0.00056 0.00000 0.00164 0.00151 2.80736 R11 2.91721 -0.00036 0.00000 0.00039 0.00028 2.91749 R12 2.91966 -0.00011 0.00000 -0.00043 -0.00058 2.91907 R13 2.07985 0.00000 0.00000 0.00036 0.00036 2.08021 R14 2.07802 -0.00049 0.00000 0.00148 0.00103 2.07905 R15 2.06934 0.00010 0.00000 0.00025 0.00025 2.06959 R16 2.07353 -0.00005 0.00000 0.00011 0.00011 2.07364 R17 2.91491 0.00006 0.00000 0.00073 0.00063 2.91554 R18 2.07381 0.00005 0.00000 0.00029 0.00029 2.07410 R19 2.07386 -0.00026 0.00000 -0.00013 -0.00009 2.07377 R20 2.07618 0.00005 0.00000 -0.00009 -0.00009 2.07609 R21 2.08254 0.00003 0.00000 0.00035 0.00034 2.08288 R22 2.07903 0.00008 0.00000 0.00000 0.00000 2.07903 R23 2.07546 0.00013 0.00000 0.00018 0.00018 2.07564 R24 2.06834 0.00004 0.00000 -0.00005 -0.00005 2.06829 R25 2.06543 -0.00003 0.00000 -0.00002 -0.00002 2.06541 R26 4.98457 0.00008 -0.00003 0.08594 0.08628 5.07084 R27 6.32540 0.00031 0.00003 -0.10368 -0.10413 6.22127 R28 9.59182 -0.00010 0.00002 -0.11842 -0.11825 9.47357 A1 1.89117 -0.00033 0.00000 0.00125 0.00092 1.89209 A2 2.19167 -0.00030 0.00000 -0.00111 -0.00216 2.18951 A3 2.19325 0.00060 0.00000 0.00303 0.00406 2.19731 A4 1.89723 0.00010 0.00000 -0.00135 -0.00115 1.89608 A5 2.15854 -0.00039 0.00000 0.00318 0.00299 2.16153 A6 2.22163 0.00028 0.00000 -0.00369 -0.00385 2.21778 A7 1.86899 0.00030 0.00000 0.00085 0.00086 1.86986 A8 2.13786 -0.00022 0.00000 -0.00184 -0.00184 2.13602 A9 2.27628 -0.00008 0.00000 0.00098 0.00097 2.27726 A10 1.86961 -0.00028 0.00000 0.00010 0.00017 1.86978 A11 2.27525 0.00020 0.00000 0.00171 0.00167 2.27693 A12 2.13832 0.00009 0.00000 -0.00181 -0.00185 2.13647 A13 1.89762 0.00021 0.00000 -0.00096 -0.00094 1.89668 A14 2.16873 -0.00012 0.00000 0.00315 0.00363 2.17236 A15 2.20753 -0.00010 0.00000 -0.00330 -0.00383 2.20369 A16 1.94350 -0.00022 0.00000 0.00063 0.00056 1.94407 A17 1.91034 0.00018 0.00000 0.00030 0.00050 1.91083 A18 1.90575 -0.00026 0.00000 -0.00304 -0.00320 1.90256 A19 1.91337 0.00000 0.00000 0.00043 0.00041 1.91378 A20 1.91179 0.00037 0.00000 0.00046 0.00053 1.91232 A21 1.87789 -0.00006 0.00000 0.00123 0.00120 1.87909 A22 1.95737 -0.00046 0.00000 0.00001 0.00002 1.95739 A23 1.87383 -0.00005 0.00000 -0.00130 -0.00140 1.87243 A24 1.88513 0.00026 0.00000 0.00064 0.00073 1.88586 A25 1.91782 0.00028 0.00000 -0.00161 -0.00153 1.91629 A26 1.94064 0.00004 0.00000 0.00189 0.00180 1.94244 A27 1.88639 -0.00007 0.00000 0.00031 0.00031 1.88670 A28 1.93954 -0.00004 0.00000 0.00025 0.00024 1.93978 A29 1.93604 -0.00007 0.00000 -0.00155 -0.00194 1.93410 A30 1.93819 0.00008 0.00000 -0.00015 0.00004 1.93822 A31 1.88309 0.00016 0.00000 0.00057 0.00071 1.88380 A32 1.88245 -0.00004 0.00000 -0.00014 -0.00017 1.88227 A33 1.88218 -0.00010 0.00000 0.00110 0.00122 1.88340 A34 1.95431 0.00015 0.00000 -0.00054 -0.00071 1.95360 A35 1.91982 0.00008 0.00000 0.00045 0.00050 1.92032 A36 1.90544 -0.00014 0.00000 -0.00017 -0.00012 1.90532 A37 1.91194 -0.00018 0.00000 0.00061 0.00075 1.91269 A38 1.90605 0.00007 0.00000 -0.00044 -0.00049 1.90555 A39 1.86402 0.00002 0.00000 0.00012 0.00009 1.86411 A40 1.88220 -0.00044 0.00000 -0.00090 -0.00090 1.88130 A41 1.93192 0.00015 0.00000 0.00042 0.00042 1.93234 A42 1.90397 -0.00003 0.00000 -0.00050 -0.00050 1.90347 A43 1.92408 0.00012 0.00000 0.00008 0.00008 1.92416 A44 1.90824 0.00017 0.00000 0.00091 0.00091 1.90915 A45 1.91299 0.00002 0.00000 -0.00002 -0.00002 1.91297 A46 1.11252 -0.00020 -0.00001 0.02497 0.02526 1.13778 A47 1.54761 -0.00004 -0.00001 0.02814 0.02837 1.57598 A48 0.47845 0.00021 0.00000 0.00673 0.00658 0.48502 A49 2.11704 -0.00056 0.00002 -0.08086 -0.08020 2.03684 A50 2.60343 0.00093 0.00000 0.01014 0.00970 2.61313 A51 2.13514 0.00029 0.00000 0.00483 0.00462 2.13976 D1 0.01392 -0.00017 0.00000 0.00654 0.00660 0.02052 D2 3.04752 -0.00020 0.00000 -0.01104 -0.01102 3.03650 D3 -3.00552 0.00000 0.00000 -0.02085 -0.02097 -3.02650 D4 0.02808 -0.00003 0.00000 -0.03843 -0.03860 -0.01052 D5 -0.01745 0.00015 0.00000 -0.00602 -0.00607 -0.02351 D6 -3.02086 0.00021 0.00000 0.00252 0.00250 -3.01836 D7 3.00186 -0.00010 0.00000 0.02103 0.02112 3.02298 D8 -0.00155 -0.00003 0.00000 0.02958 0.02968 0.02812 D9 1.30646 -0.00014 -0.00001 0.04214 0.04185 1.34832 D10 -1.69231 0.00014 -0.00001 0.01031 0.00986 -1.68244 D11 -0.00496 0.00012 0.00000 -0.00451 -0.00457 -0.00953 D12 3.12756 0.00005 0.00000 -0.00552 -0.00551 3.12205 D13 -3.03357 0.00020 0.00000 0.01333 0.01323 -3.02034 D14 0.09895 0.00013 0.00000 0.01232 0.01229 0.11124 D15 -0.64177 -0.00005 0.00001 -0.03917 -0.03917 -0.68094 D16 1.46431 -0.00008 0.00001 -0.03939 -0.03938 1.42493 D17 -2.71258 0.00002 0.00001 -0.03947 -0.03947 -2.75204 D18 2.37115 -0.00010 0.00001 -0.05985 -0.05983 2.31132 D19 -1.80596 -0.00014 0.00001 -0.06007 -0.06005 -1.86600 D20 0.30034 -0.00004 0.00001 -0.06015 -0.06013 0.24021 D21 -0.00558 -0.00004 0.00000 0.00081 0.00084 -0.00474 D22 3.13181 -0.00009 0.00000 -0.00062 -0.00055 3.13126 D23 -3.13713 0.00005 0.00000 0.00195 0.00191 -3.13522 D24 0.00027 0.00000 0.00000 0.00052 0.00052 0.00079 D25 0.01425 -0.00007 0.00000 0.00317 0.00317 0.01742 D26 3.01377 -0.00014 0.00000 -0.00497 -0.00483 3.00894 D27 -3.12355 -0.00002 0.00000 0.00445 0.00442 -3.11914 D28 -0.12403 -0.00009 0.00000 -0.00369 -0.00358 -0.12761 D29 1.63547 -0.00006 -0.00002 0.01698 0.01712 1.65259 D30 -0.47284 -0.00009 -0.00002 0.01983 0.01992 -0.45292 D31 -2.50325 -0.00012 -0.00002 0.01981 0.01991 -2.48334 D32 -1.34316 0.00000 -0.00001 0.02674 0.02681 -1.31635 D33 2.83172 -0.00004 -0.00001 0.02958 0.02961 2.86132 D34 0.80131 -0.00007 -0.00001 0.02957 0.02960 0.83090 D35 -3.10118 0.00003 0.00000 0.02342 0.02358 -3.07761 D36 -1.01849 -0.00014 0.00000 0.02071 0.02081 -0.99768 D37 1.06923 -0.00001 0.00000 0.02125 0.02134 1.09057 D38 1.06364 0.00006 0.00000 0.02227 0.02235 1.08599 D39 -3.13685 -0.00011 0.00000 0.01956 0.01958 -3.11727 D40 -1.04914 0.00001 0.00000 0.02010 0.02012 -1.02902 D41 -0.98787 0.00018 0.00000 0.02238 0.02247 -0.96539 D42 1.09483 0.00001 0.00000 0.01967 0.01970 1.11453 D43 -3.10064 0.00014 0.00000 0.02021 0.02024 -3.08040 D44 -3.13512 0.00004 0.00000 0.00658 0.00629 -3.12883 D45 -1.00483 -0.00003 0.00000 0.00730 0.00712 -0.99771 D46 1.03519 -0.00004 0.00000 0.00760 0.00745 1.04264 D47 -1.01852 0.00012 0.00000 0.00765 0.00756 -1.01096 D48 1.11177 0.00005 0.00000 0.00837 0.00840 1.12017 D49 -3.13140 0.00004 0.00000 0.00868 0.00873 -3.12267 D50 1.03828 0.00026 0.00000 0.00968 0.00957 1.04786 D51 -3.11461 0.00019 0.00000 0.01040 0.01041 -3.10420 D52 -1.07459 0.00018 0.00000 0.01070 0.01074 -1.06385 D53 -0.05305 -0.00006 0.00001 -0.01940 -0.01903 -0.07207 D54 2.07946 -0.00026 0.00001 -0.02026 -0.02003 2.05943 D55 -2.12489 -0.00009 0.00001 -0.01877 -0.01854 -2.14343 D56 3.14048 0.00006 0.00000 0.01858 0.01869 -3.12401 D57 1.00569 -0.00001 0.00000 0.01795 0.01800 1.02369 D58 -1.03018 0.00003 0.00000 0.01772 0.01774 -1.01243 D59 -1.04783 0.00019 0.00000 0.01843 0.01845 -1.02938 D60 3.10056 0.00012 0.00000 0.01780 0.01776 3.11832 D61 1.06469 0.00016 0.00000 0.01757 0.01750 1.08220 D62 1.04499 0.00008 0.00000 0.01869 0.01872 1.06372 D63 -1.08980 0.00001 0.00000 0.01806 0.01803 -1.07177 D64 -3.12566 0.00005 0.00000 0.01782 0.01777 -3.10789 D65 0.28901 -0.00008 0.00000 -0.02877 -0.02853 0.26048 D66 2.41719 -0.00006 0.00000 -0.02904 -0.02897 2.38822 D67 -1.83692 -0.00008 0.00000 -0.02834 -0.02817 -1.86509 D68 1.08209 -0.00062 0.00000 -0.02113 -0.02020 1.06189 D69 1.28900 -0.00044 0.00000 -0.01292 -0.01233 1.27666 D70 0.16992 -0.00020 0.00000 -0.00675 -0.00583 0.16408 D71 -2.50929 0.00002 -0.00001 0.00660 0.00654 -2.50275 D72 -0.04060 -0.00048 0.00001 0.00766 0.00826 -0.03234 D73 0.37110 -0.00032 -0.00001 0.02446 0.02444 0.39554 Item Value Threshold Converged? Maximum Force 0.001124 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.141527 0.001800 NO RMS Displacement 0.027354 0.001200 NO Predicted change in Energy=-8.597076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872710 1.001810 -0.832320 2 7 0 1.783764 1.731436 -0.137214 3 6 0 1.132802 2.356806 0.934945 4 6 0 -0.194538 2.000205 0.867034 5 7 0 -0.341314 1.165501 -0.250071 6 6 0 -1.780752 -0.831390 0.260280 7 6 0 -1.564070 0.411763 -0.629184 8 6 0 -3.242962 -2.887569 0.685641 9 6 0 -3.003952 -1.651408 -0.206061 10 6 0 3.234816 1.698918 -0.399432 11 53 0 2.118904 -2.062166 -0.997623 12 1 0 1.098021 0.332535 -1.648549 13 1 0 1.654383 2.978758 1.643018 14 1 0 -1.021719 2.260454 1.505889 15 1 0 -1.923606 -0.515018 1.304912 16 1 0 -0.879107 -1.460680 0.222384 17 1 0 -1.446072 0.104457 -1.673722 18 1 0 -2.418427 1.097838 -0.570101 19 1 0 -4.103535 -3.470053 0.332401 20 1 0 -2.365108 -3.546078 0.682784 21 1 0 -3.440278 -2.592073 1.725213 22 1 0 -3.905305 -1.017029 -0.207618 23 1 0 -2.844297 -1.979782 -1.243879 24 1 0 3.511714 0.660442 -0.626017 25 1 0 3.491032 2.351260 -1.240094 26 1 0 3.766894 2.029061 0.496381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358509 0.000000 3 C 2.242072 1.401557 0.000000 4 C 2.241342 2.234822 1.376085 0.000000 5 N 1.356341 2.202039 2.235283 1.402211 0.000000 6 C 3.405180 4.408158 4.371335 3.301842 2.513964 7 C 2.515415 3.632019 3.674617 2.576322 1.485591 8 C 5.862612 6.876065 6.834686 5.763344 5.071735 9 C 4.739226 5.862644 5.872002 4.730604 3.876410 10 C 2.500580 1.474912 2.575235 3.668130 3.618777 11 I 3.311838 3.904362 4.922858 5.033073 4.126662 12 H 1.079316 2.170553 3.282274 3.283289 2.172845 13 H 3.262918 2.177562 1.077144 2.231194 3.294616 14 H 3.261942 3.293992 2.230969 1.077077 2.178364 15 H 3.832480 4.568466 4.210212 3.083466 2.783121 16 H 3.200799 4.172506 4.373640 3.586354 2.721996 17 H 2.624871 3.929346 4.304510 3.408172 2.091193 18 H 3.302962 4.271679 4.057264 2.797374 2.102711 19 H 6.790960 7.869964 7.857136 6.744614 5.998495 20 H 5.784659 6.762965 6.866077 5.958740 5.212000 21 H 6.169184 7.032211 6.784467 5.688613 5.255919 22 H 5.224498 6.318586 6.170149 4.901874 4.179387 23 H 4.782824 6.034633 6.274599 5.226612 4.140698 24 H 2.668977 2.090878 3.312624 4.214318 3.904132 25 H 2.973703 2.124921 3.208125 4.259889 4.131954 26 H 3.346191 2.103052 2.690389 3.978839 4.263836 6 7 8 9 10 6 C 0.000000 7 C 1.543868 0.000000 8 C 2.558683 3.928490 0.000000 9 C 1.544707 2.551268 1.542840 0.000000 10 C 5.656289 4.973817 8.010921 7.084088 0.000000 11 I 4.278369 4.452007 5.680165 5.199898 3.968482 12 H 3.644953 2.851685 5.887414 4.779433 2.827223 13 H 5.313130 4.702213 7.701581 6.823314 2.882249 14 H 3.418652 2.875820 5.666469 4.707726 4.697197 15 H 1.100797 2.174607 2.784456 2.177514 5.866482 16 H 1.100184 2.168037 2.799719 2.175984 5.224374 17 H 2.174439 1.095180 4.212794 2.768407 5.106548 18 H 2.195014 1.097322 4.259134 2.834382 5.687669 19 H 3.516115 4.737302 1.097567 2.192372 9.005845 20 H 2.808827 4.245872 1.097392 2.188137 7.748569 21 H 2.828437 4.252808 1.098617 2.192043 8.214840 22 H 2.183373 2.774986 2.176127 1.102214 7.641629 23 H 2.170812 2.781424 2.169346 1.100175 7.155525 24 H 5.569676 5.081873 7.741736 6.926393 1.098384 25 H 6.338146 5.448754 8.746454 7.699051 1.094491 26 H 6.246143 5.683460 8.564295 7.738451 1.092969 11 12 13 14 15 11 I 0.000000 12 H 2.683375 0.000000 13 H 5.709613 4.259864 0.000000 14 H 5.900520 4.261531 2.774218 0.000000 15 H 4.902777 4.309467 5.012264 2.925242 0.000000 16 H 3.292153 3.259608 5.305222 3.938853 1.776829 17 H 4.226159 2.554420 5.373564 3.865013 3.079618 18 H 5.545789 3.756879 5.002353 2.759022 2.522266 19 H 6.516890 6.740922 8.744055 6.611610 3.798697 20 H 5.013195 5.698422 7.723461 6.016479 3.125587 21 H 6.212821 6.366455 7.549602 5.426284 2.605975 22 H 6.165023 5.378743 7.092341 4.689677 2.543009 23 H 4.969989 4.588293 7.291050 5.372394 3.080510 24 H 3.080683 2.641782 3.738019 5.259000 5.886672 25 H 4.628160 3.157307 3.475538 5.283331 6.634072 26 H 4.656829 3.821231 2.584454 4.899333 6.285527 16 17 18 19 20 16 H 0.000000 17 H 2.523157 0.000000 18 H 3.089264 1.774897 0.000000 19 H 3.800871 4.885056 4.951740 0.000000 20 H 2.601740 4.441189 4.810252 1.775015 0.000000 21 H 3.177757 4.775028 4.464089 1.775016 1.775605 22 H 3.088624 3.074901 2.610530 2.519572 3.092105 23 H 2.506265 2.546341 3.179164 2.508236 2.528822 24 H 4.949572 5.097691 5.946513 8.716168 7.344713 25 H 5.980623 5.441613 6.077965 9.697313 8.530559 26 H 5.817104 5.965606 6.345294 9.602646 8.289654 21 22 23 24 25 21 H 0.000000 22 H 2.536306 0.000000 23 H 3.089595 1.768182 0.000000 24 H 8.027287 7.615848 6.910240 0.000000 25 H 9.015134 8.192508 7.674264 1.798996 0.000000 26 H 8.649175 8.284740 7.925097 1.788298 1.787528 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.606817 1.403814 0.708168 2 7 0 -1.512594 2.131556 0.004245 3 6 0 -0.825437 3.088187 -0.755383 4 6 0 0.515183 2.932363 -0.486933 5 7 0 0.632071 1.885866 0.439015 6 6 0 2.499968 0.313880 -0.160846 7 6 0 1.896984 1.258545 0.901013 8 6 0 4.387142 -1.331913 -0.686966 9 6 0 3.763582 -0.397893 0.370925 10 6 0 -2.952162 1.816099 -0.054904 11 53 0 -1.238096 -1.763016 -0.027323 12 1 0 -0.831019 0.531553 1.302993 13 1 0 -1.331698 3.775206 -1.412606 14 1 0 1.371014 3.461620 -0.871036 15 1 0 2.752206 0.890229 -1.064147 16 1 0 1.745911 -0.435917 -0.442995 17 1 0 1.666996 0.694700 1.811289 18 1 0 2.597808 2.060664 1.164769 19 1 0 5.272996 -1.844061 -0.289953 20 1 0 3.667704 -2.097664 -1.003677 21 1 0 4.695227 -0.768491 -1.578369 22 1 0 4.509704 0.347247 0.691776 23 1 0 3.498616 -0.986668 1.261723 24 1 0 -3.054369 0.723908 -0.110770 25 1 0 -3.469325 2.200134 0.829951 26 1 0 -3.379707 2.266957 -0.954078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608461 0.4591088 0.2667651 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 590.7021251977 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15667. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710188747 A.U. after 13 cycles Convg = 0.2442D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15667. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639301 0.000261083 -0.000419412 2 7 -0.000100390 0.000099760 0.000782981 3 6 -0.000182524 -0.000272209 -0.000162688 4 6 -0.000260343 -0.000236698 -0.000110745 5 7 -0.001240678 -0.000017416 0.001087212 6 6 0.000606075 -0.000552577 0.000268638 7 6 0.000633381 -0.000146725 0.000019530 8 6 -0.000113383 -0.000002376 0.000050673 9 6 0.000047518 0.000182855 0.000067689 10 6 -0.000204348 -0.000176721 -0.000209163 11 53 0.000310968 -0.000084558 0.000230067 12 1 0.000417605 -0.000427161 -0.001214463 13 1 -0.000068817 0.000073175 -0.000037010 14 1 0.000035194 0.000076170 0.000054412 15 1 0.000138854 -0.000267928 0.000018315 16 1 -0.000505772 0.001289965 -0.000161945 17 1 0.000003354 0.000197595 -0.000138221 18 1 0.000014526 -0.000064034 0.000061414 19 1 0.000018100 0.000088164 -0.000017587 20 1 -0.000038436 0.000220244 -0.000060029 21 1 0.000035304 -0.000123287 0.000112807 22 1 -0.000023460 -0.000084220 0.000004523 23 1 0.000063239 0.000015767 -0.000047780 24 1 -0.000207546 -0.000162988 -0.000012758 25 1 0.000073037 -0.000009079 -0.000050983 26 1 -0.000090761 0.000123199 -0.000115480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289965 RMS 0.000357187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001083369 RMS 0.000264333 Search for a local minimum. Step number 43 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 38 39 37 42 43 DE= -4.32D-05 DEPred=-8.60D-05 R= 5.03D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.3969D-01 8.3634D-01 Trust test= 5.03D-01 RLast= 2.79D-01 DXMaxT set to 3.40D-01 ITU= 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00001 0.00047 0.00196 0.00281 0.00306 Eigenvalues --- 0.00506 0.00674 0.00829 0.01001 0.01217 Eigenvalues --- 0.01330 0.01825 0.02107 0.02502 0.02937 Eigenvalues --- 0.03466 0.03743 0.04286 0.04618 0.04992 Eigenvalues --- 0.05103 0.05391 0.05625 0.05694 0.06606 Eigenvalues --- 0.07060 0.07498 0.07842 0.08083 0.08396 Eigenvalues --- 0.09456 0.10350 0.11432 0.12218 0.12517 Eigenvalues --- 0.15386 0.15778 0.16002 0.16114 0.16199 Eigenvalues --- 0.16807 0.17655 0.18721 0.19517 0.23716 Eigenvalues --- 0.25829 0.27129 0.27643 0.28259 0.29155 Eigenvalues --- 0.32471 0.33635 0.35060 0.35973 0.36877 Eigenvalues --- 0.36916 0.37055 0.37192 0.37218 0.37228 Eigenvalues --- 0.37231 0.37242 0.37251 0.37276 0.37283 Eigenvalues --- 0.37504 0.37777 0.38429 0.41171 0.47489 Eigenvalues --- 0.50124 0.66487 Eigenvalue 1 is 6.50D-06 Eigenvector: R28 R27 A49 R26 D8 1 -0.61308 -0.53028 -0.26145 0.23837 0.14882 D4 D9 A47 D18 D20 1 -0.13620 0.13023 0.12060 -0.11118 -0.10714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-2.60334984D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.87852 -1.87852 Maximum step size ( 0.340) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.05969230 RMS(Int)= 0.00233186 Iteration 2 RMS(Cart)= 0.00254877 RMS(Int)= 0.00098445 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00098444 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098444 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56721 -0.00041 0.00070 0.00001 0.00107 2.56828 R2 2.56311 0.00092 0.00047 -0.00012 0.00242 2.56553 R3 2.03961 0.00096 -0.00464 -0.00155 -0.00394 2.03567 R4 2.64856 0.00001 0.00043 -0.00112 -0.00095 2.64761 R5 2.78718 -0.00032 -0.00048 -0.00131 -0.00180 2.78538 R6 2.60042 -0.00008 -0.00051 -0.00324 -0.00428 2.59615 R7 2.03551 -0.00001 -0.00004 0.00011 0.00007 2.03557 R8 2.64980 -0.00035 0.00097 0.00101 0.00192 2.65171 R9 2.03538 0.00002 0.00000 -0.00023 -0.00023 2.03515 R10 2.80736 -0.00108 0.00130 -0.00167 -0.00086 2.80650 R11 2.91749 -0.00047 0.00024 -0.00017 -0.00044 2.91705 R12 2.91907 -0.00010 -0.00050 0.00030 -0.00088 2.91819 R13 2.08021 -0.00008 0.00031 0.00025 0.00056 2.08077 R14 2.07905 -0.00086 0.00089 -0.00081 -0.00191 2.07714 R15 2.06959 0.00008 0.00021 0.00017 0.00038 2.06997 R16 2.07364 -0.00005 0.00009 -0.00004 0.00006 2.07369 R17 2.91554 -0.00012 0.00055 -0.00052 -0.00037 2.91517 R18 2.07410 -0.00005 0.00025 0.00020 0.00044 2.07454 R19 2.07377 -0.00020 -0.00008 0.00000 0.00017 2.07395 R20 2.07609 0.00006 -0.00008 0.00016 0.00008 2.07616 R21 2.08288 -0.00002 0.00030 0.00029 0.00059 2.08347 R22 2.07903 0.00005 0.00000 -0.00011 -0.00011 2.07892 R23 2.07564 0.00012 0.00016 0.00079 0.00095 2.07659 R24 2.06829 0.00003 -0.00004 0.00026 0.00021 2.06850 R25 2.06541 -0.00009 -0.00002 -0.00002 -0.00004 2.06537 R26 5.07084 -0.00002 0.07451 0.09263 0.16859 5.23943 R27 6.22127 0.00023 -0.08993 -0.07519 -0.16718 6.05409 R28 9.47357 -0.00003 -0.10213 -0.06705 -0.16854 9.30503 A1 1.89209 -0.00048 0.00080 -0.00076 -0.00113 1.89096 A2 2.18951 -0.00004 -0.00186 -0.00128 -0.00680 2.18271 A3 2.19731 0.00050 0.00351 0.00319 0.01061 2.20793 A4 1.89608 0.00027 -0.00099 0.00054 0.00025 1.89633 A5 2.16153 -0.00093 0.00258 0.00171 0.00358 2.16511 A6 2.21778 0.00066 -0.00333 -0.00424 -0.00818 2.20960 A7 1.86986 0.00014 0.00075 0.00014 0.00096 1.87082 A8 2.13602 -0.00002 -0.00159 -0.00139 -0.00302 2.13299 A9 2.27726 -0.00012 0.00084 0.00123 0.00203 2.27929 A10 1.86978 -0.00018 0.00014 0.00067 0.00107 1.87085 A11 2.27693 -0.00001 0.00145 0.00126 0.00258 2.27951 A12 2.13647 0.00019 -0.00160 -0.00194 -0.00366 2.13280 A13 1.89668 0.00026 -0.00081 -0.00073 -0.00152 1.89516 A14 2.17236 -0.00024 0.00314 0.00226 0.00698 2.17934 A15 2.20369 -0.00003 -0.00331 -0.00296 -0.00801 2.19569 A16 1.94407 -0.00033 0.00049 -0.00012 0.00010 1.94417 A17 1.91083 0.00017 0.00043 0.00159 0.00296 1.91379 A18 1.90256 -0.00010 -0.00276 -0.00622 -0.00978 1.89278 A19 1.91378 0.00002 0.00036 0.00066 0.00101 1.91479 A20 1.91232 0.00038 0.00046 0.00416 0.00488 1.91720 A21 1.87909 -0.00014 0.00103 -0.00010 0.00079 1.87988 A22 1.95739 -0.00060 0.00002 -0.00176 -0.00168 1.95571 A23 1.87243 0.00009 -0.00121 -0.00090 -0.00260 1.86983 A24 1.88586 0.00021 0.00063 0.00110 0.00217 1.88803 A25 1.91629 0.00041 -0.00132 -0.00035 -0.00145 1.91484 A26 1.94244 0.00002 0.00155 0.00208 0.00338 1.94582 A27 1.88670 -0.00012 0.00027 -0.00022 0.00006 1.88676 A28 1.93978 -0.00006 0.00021 0.00030 0.00037 1.94015 A29 1.93410 -0.00001 -0.00168 -0.00299 -0.00638 1.92771 A30 1.93822 0.00010 0.00003 0.00029 0.00126 1.93948 A31 1.88380 0.00015 0.00061 0.00145 0.00276 1.88656 A32 1.88227 -0.00001 -0.00015 0.00025 -0.00007 1.88220 A33 1.88340 -0.00017 0.00105 0.00083 0.00232 1.88572 A34 1.95360 0.00009 -0.00061 0.00022 -0.00101 1.95259 A35 1.92032 0.00011 0.00044 -0.00007 0.00064 1.92096 A36 1.90532 -0.00016 -0.00011 -0.00066 -0.00068 1.90464 A37 1.91269 -0.00020 0.00065 0.00033 0.00161 1.91431 A38 1.90555 0.00014 -0.00043 -0.00015 -0.00085 1.90470 A39 1.86411 0.00001 0.00008 0.00034 0.00033 1.86444 A40 1.88130 -0.00038 -0.00078 -0.00123 -0.00201 1.87929 A41 1.93234 0.00019 0.00037 0.00092 0.00129 1.93363 A42 1.90347 -0.00002 -0.00043 -0.00113 -0.00157 1.90190 A43 1.92416 0.00007 0.00007 -0.00076 -0.00070 1.92346 A44 1.90915 0.00018 0.00079 0.00252 0.00331 1.91247 A45 1.91297 -0.00005 -0.00002 -0.00030 -0.00032 1.91265 A46 1.13778 -0.00022 0.02182 0.02176 0.04439 1.18217 A47 1.57598 -0.00015 0.02450 0.02042 0.04533 1.62130 A48 0.48502 0.00016 0.00568 0.00374 0.00865 0.49367 A49 2.03684 -0.00082 -0.06927 -0.08919 -0.15524 1.88160 A50 2.61313 0.00071 0.00838 0.00733 0.01364 2.62677 A51 2.13976 0.00010 0.00399 0.00062 0.00351 2.14326 D1 0.02052 -0.00013 0.00570 0.00592 0.01193 0.03245 D2 3.03650 -0.00008 -0.00952 -0.01036 -0.01982 3.01668 D3 -3.02650 0.00000 -0.01812 -0.00708 -0.02548 -3.05197 D4 -0.01052 0.00005 -0.03334 -0.02336 -0.05722 -0.06774 D5 -0.02351 0.00012 -0.00524 -0.00548 -0.01096 -0.03447 D6 -3.01836 0.00012 0.00215 0.00478 0.00670 -3.01167 D7 3.02298 -0.00004 0.01824 0.00728 0.02593 3.04890 D8 0.02812 -0.00005 0.02563 0.01754 0.04359 0.07171 D9 1.34832 -0.00036 0.03615 0.01914 0.05377 1.40208 D10 -1.68244 -0.00015 0.00852 0.00418 0.01045 -1.67199 D11 -0.00953 0.00008 -0.00395 -0.00404 -0.00825 -0.01779 D12 3.12205 0.00004 -0.00476 -0.00620 -0.01098 3.11106 D13 -3.02034 0.00017 0.01143 0.01234 0.02341 -2.99693 D14 0.11124 0.00014 0.01061 0.01019 0.02068 0.13192 D15 -0.68094 -0.00004 -0.03383 -0.05973 -0.09358 -0.77451 D16 1.42493 -0.00008 -0.03402 -0.06089 -0.09493 1.33000 D17 -2.75204 -0.00003 -0.03409 -0.06142 -0.09553 -2.84757 D18 2.31132 -0.00005 -0.05167 -0.07862 -0.13027 2.18105 D19 -1.86600 -0.00008 -0.05186 -0.07978 -0.13162 -1.99762 D20 0.24021 -0.00004 -0.05193 -0.08030 -0.13221 0.10799 D21 -0.00474 -0.00001 0.00073 0.00066 0.00147 -0.00326 D22 3.13126 -0.00004 -0.00047 -0.00016 -0.00033 3.13093 D23 -3.13522 0.00003 0.00165 0.00307 0.00455 -3.13066 D24 0.00079 0.00000 0.00045 0.00226 0.00275 0.00353 D25 0.01742 -0.00007 0.00274 0.00295 0.00580 0.02322 D26 3.00894 -0.00008 -0.00417 -0.00698 -0.01047 2.99847 D27 -3.11914 -0.00004 0.00381 0.00368 0.00740 -3.11174 D28 -0.12761 -0.00005 -0.00310 -0.00626 -0.00887 -0.13648 D29 1.65259 0.00019 0.01479 0.03176 0.04698 1.69957 D30 -0.45292 -0.00002 0.01721 0.03384 0.05148 -0.40144 D31 -2.48334 -0.00003 0.01720 0.03401 0.05166 -2.43168 D32 -1.31635 0.00016 0.02315 0.04353 0.06679 -1.24957 D33 2.86132 -0.00005 0.02557 0.04561 0.07129 2.93261 D34 0.83090 -0.00006 0.02556 0.04578 0.07147 0.90237 D35 -3.07761 -0.00014 0.02036 0.02997 0.05124 -3.02637 D36 -0.99768 -0.00014 0.01797 0.02748 0.04595 -0.95174 D37 1.09057 -0.00001 0.01843 0.02830 0.04722 1.13779 D38 1.08599 -0.00007 0.01930 0.02814 0.04790 1.13389 D39 -3.11727 -0.00007 0.01691 0.02566 0.04261 -3.07466 D40 -1.02902 0.00006 0.01738 0.02647 0.04388 -0.98514 D41 -0.96539 0.00006 0.01941 0.03095 0.05092 -0.91448 D42 1.11453 0.00006 0.01702 0.02847 0.04563 1.16016 D43 -3.08040 0.00019 0.01748 0.02929 0.04690 -3.03350 D44 -3.12883 0.00014 0.00543 0.01076 0.01475 -3.11408 D45 -0.99771 0.00003 0.00615 0.01128 0.01657 -0.98114 D46 1.04264 0.00002 0.00643 0.01126 0.01693 1.05957 D47 -1.01096 0.00015 0.00653 0.01313 0.01922 -0.99174 D48 1.12017 0.00004 0.00725 0.01365 0.02104 1.14121 D49 -3.12267 0.00003 0.00754 0.01364 0.02140 -3.10127 D50 1.04786 0.00022 0.00827 0.01587 0.02369 1.07155 D51 -3.10420 0.00011 0.00899 0.01639 0.02551 -3.07869 D52 -1.06385 0.00010 0.00927 0.01637 0.02587 -1.03798 D53 -0.07207 -0.00001 -0.01643 -0.02993 -0.04475 -0.11682 D54 2.05943 -0.00024 -0.01730 -0.03142 -0.04779 2.01165 D55 -2.14343 -0.00008 -0.01601 -0.02835 -0.04335 -2.18678 D56 -3.12401 0.00005 0.01614 0.01976 0.03649 -3.08752 D57 1.02369 -0.00002 0.01555 0.01947 0.03523 1.05892 D58 -1.01243 0.00000 0.01532 0.01896 0.03441 -0.97802 D59 -1.02938 0.00019 0.01594 0.01980 0.03597 -0.99341 D60 3.11832 0.00012 0.01534 0.01951 0.03470 -3.13016 D61 1.08220 0.00014 0.01512 0.01900 0.03388 1.11608 D62 1.06372 0.00004 0.01617 0.01905 0.03549 1.09921 D63 -1.07177 -0.00003 0.01557 0.01876 0.03423 -1.03754 D64 -3.10789 -0.00001 0.01535 0.01825 0.03341 -3.07448 D65 0.26048 -0.00007 -0.02464 -0.03640 -0.05978 0.20069 D66 2.38822 -0.00006 -0.02502 -0.03693 -0.06148 2.32674 D67 -1.86509 -0.00008 -0.02433 -0.03545 -0.05890 -1.92399 D68 1.06189 -0.00047 -0.01745 -0.01189 -0.02563 1.03626 D69 1.27666 -0.00024 -0.01065 -0.00102 -0.00953 1.26713 D70 0.16408 -0.00034 -0.00504 -0.00390 -0.00501 0.15907 D71 -2.50275 0.00006 0.00565 0.01800 0.02349 -2.47926 D72 -0.03234 -0.00054 0.00713 0.01170 0.02138 -0.01096 D73 0.39554 -0.00023 0.02110 0.03576 0.05679 0.45233 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.287297 0.001800 NO RMS Displacement 0.060164 0.001200 NO Predicted change in Energy=-1.288762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860475 1.031171 -0.868145 2 7 0 1.783528 1.735232 -0.161488 3 6 0 1.156480 2.299497 0.957159 4 6 0 -0.169158 1.943020 0.902415 5 7 0 -0.342381 1.166276 -0.253313 6 6 0 -1.798049 -0.812171 0.272791 7 6 0 -1.573789 0.423678 -0.624535 8 6 0 -3.244754 -2.880255 0.684705 9 6 0 -2.986071 -1.662879 -0.226789 10 6 0 3.231568 1.704469 -0.434980 11 53 0 2.065453 -2.005607 -0.845591 12 1 0 1.073387 0.426317 -1.733737 13 1 0 1.696113 2.882229 1.684850 14 1 0 -0.982741 2.164244 1.572471 15 1 0 -1.982658 -0.488818 1.309021 16 1 0 -0.879404 -1.415714 0.269508 17 1 0 -1.458000 0.107358 -1.666837 18 1 0 -2.421610 1.118323 -0.571184 19 1 0 -4.055235 -3.506307 0.289295 20 1 0 -2.342263 -3.499915 0.762183 21 1 0 -3.527916 -2.563269 1.697813 22 1 0 -3.896221 -1.043480 -0.286275 23 1 0 -2.773378 -2.015108 -1.247059 24 1 0 3.518120 0.656213 -0.598057 25 1 0 3.472937 2.304201 -1.318281 26 1 0 3.765568 2.099296 0.433060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359078 0.000000 3 C 2.242321 1.401056 0.000000 4 C 2.241985 2.233394 1.373822 0.000000 5 N 1.357621 2.202642 2.235177 1.403227 0.000000 6 C 3.430363 4.416509 4.345121 3.262022 2.511972 7 C 2.520722 3.634029 3.670806 2.571569 1.485134 8 C 5.879073 6.877673 6.802567 5.724567 5.067352 9 C 4.739743 5.856663 5.853450 4.713026 3.872198 10 C 2.502607 1.473961 2.568677 3.662030 3.618807 11 I 3.267185 3.813312 4.755003 4.862166 4.026077 12 H 1.077232 2.165531 3.279730 3.285362 2.177979 13 H 3.262282 2.175364 1.077179 2.230146 3.294909 14 H 3.261580 3.292858 2.230060 1.076955 2.177036 15 H 3.890222 4.614429 4.213394 3.060711 2.805483 16 H 3.210713 4.147942 4.291908 3.490861 2.688570 17 H 2.620433 3.927283 4.304222 3.410546 2.089010 18 H 3.296645 4.269850 4.066169 2.815166 2.103934 19 H 6.789152 7.859268 7.830413 6.721062 5.992724 20 H 5.783272 6.729196 6.775868 5.862388 5.177267 21 H 6.225923 7.081353 6.792542 5.676315 5.278639 22 H 5.221964 6.324268 6.184772 4.921704 4.184960 23 H 4.756920 6.000743 6.238443 5.202786 4.125346 24 H 2.697520 2.088943 3.270539 4.183695 3.909281 25 H 2.940779 2.125087 3.247095 4.280980 4.121369 26 H 3.357616 2.101074 2.668727 3.965701 4.268124 6 7 8 9 10 6 C 0.000000 7 C 1.543634 0.000000 8 C 2.557265 3.927111 0.000000 9 C 1.544242 2.550776 1.542642 0.000000 10 C 5.668462 4.976727 8.013497 7.073995 0.000000 11 I 4.195439 4.381138 5.595097 5.100811 3.910638 12 H 3.715528 2.870170 5.952195 4.807788 2.824569 13 H 5.277467 4.697871 7.656283 6.799648 2.870264 14 H 3.348573 2.864567 5.599268 4.679481 4.690592 15 H 1.101095 2.176801 2.775181 2.178066 5.919476 16 H 1.099174 2.159825 2.812855 2.178405 5.208832 17 H 2.173321 1.095381 4.200961 2.746357 5.104927 18 H 2.197256 1.097351 4.271235 2.858725 5.685116 19 H 3.514759 4.736817 1.097802 2.192643 8.987450 20 H 2.785613 4.231798 1.097485 2.183405 7.719223 21 H 2.844200 4.258375 1.098658 2.192805 8.273634 22 H 2.183663 2.767790 2.177373 1.102527 7.640596 23 H 2.169855 2.788230 2.168499 1.100116 7.110141 24 H 5.583563 5.097285 7.738769 6.915239 1.098885 25 H 6.326655 5.430202 8.718825 7.658189 1.094603 26 H 6.281413 5.695168 8.602550 7.757190 1.092949 11 12 13 14 15 11 I 0.000000 12 H 2.772589 0.000000 13 H 5.516383 4.255117 0.000000 14 H 5.703172 4.263691 2.775678 0.000000 15 H 4.830135 4.408544 5.003855 2.847452 0.000000 16 H 3.203685 3.349546 5.206610 3.811101 1.776765 17 H 4.189724 2.552279 5.374210 3.866493 3.080004 18 H 5.474301 3.747720 5.015645 2.785597 2.512122 19 H 6.403349 6.772071 8.708557 6.575858 3.800086 20 H 4.924007 5.771618 7.608650 5.881120 3.081404 21 H 6.169738 6.471874 7.546131 5.370569 2.615784 22 H 6.064658 5.380748 7.111309 4.715167 2.552321 23 H 4.855466 4.582031 7.249576 5.350058 3.080316 24 H 3.042499 2.705428 3.672400 5.219492 5.933515 25 H 4.558386 3.075206 3.536950 5.313106 6.668372 26 H 4.623371 3.839493 2.542166 4.883535 6.364570 16 17 18 19 20 16 H 0.000000 17 H 2.530603 0.000000 18 H 3.083263 1.775120 0.000000 19 H 3.802220 4.861138 4.979595 0.000000 20 H 2.593565 4.437846 4.807524 1.777059 0.000000 21 H 3.220490 4.768403 4.463898 1.775193 1.777213 22 H 3.090087 3.029076 2.632308 2.534183 3.090004 23 H 2.499278 2.532054 3.224739 2.495439 2.535265 24 H 4.937992 5.119111 5.957740 8.687328 7.312163 25 H 5.941524 5.409413 6.058890 9.644670 8.475413 26 H 5.827332 5.971854 6.344446 9.623326 8.292471 21 22 23 24 25 21 H 0.000000 22 H 2.526264 0.000000 23 H 3.089026 1.768599 0.000000 24 H 8.079771 7.613055 6.865865 0.000000 25 H 9.044392 8.159442 7.594600 1.799063 0.000000 26 H 8.748373 8.312490 7.906259 1.790788 1.787404 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732175 1.356911 0.766242 2 7 0 -1.703637 1.964647 0.035481 3 6 0 -1.103090 2.896416 -0.821319 4 6 0 0.248716 2.858142 -0.579364 5 7 0 0.462947 1.904937 0.427884 6 6 0 2.456023 0.493336 -0.159514 7 6 0 1.785121 1.408360 0.887113 8 6 0 4.448887 -1.030760 -0.654720 9 6 0 3.748192 -0.144465 0.395638 10 6 0 -3.113252 1.534312 0.016548 11 53 0 -1.059439 -1.793169 -0.036499 12 1 0 -0.892054 0.540716 1.450853 13 1 0 -1.673548 3.484114 -1.520964 14 1 0 1.057302 3.408632 -1.029899 15 1 0 2.688390 1.074903 -1.065160 16 1 0 1.742646 -0.293889 -0.441566 17 1 0 1.615607 0.848238 1.813065 18 1 0 2.413397 2.276357 1.123822 19 1 0 5.335162 -1.521334 -0.231610 20 1 0 3.766431 -1.811325 -1.014506 21 1 0 4.773689 -0.437267 -1.520352 22 1 0 4.440508 0.641685 0.739485 23 1 0 3.499049 -0.756358 1.275280 24 1 0 -3.126573 0.438997 -0.070961 25 1 0 -3.627172 1.846803 0.931092 26 1 0 -3.608288 1.977079 -0.851457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5764615 0.4726772 0.2759808 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.2429363314 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710175295 A.U. after 14 cycles Convg = 0.4257D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15687. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001910083 -0.000830188 0.000072100 2 7 0.000507500 0.001107182 0.001016289 3 6 0.000968490 0.000061848 0.000041560 4 6 -0.001799502 -0.000886343 -0.000707572 5 7 -0.001104273 0.000093589 0.001293240 6 6 0.000555298 0.000193391 0.000120087 7 6 0.000958275 0.000176887 -0.000727133 8 6 -0.000046293 0.000169309 -0.000185317 9 6 -0.000086342 0.000366138 0.000137387 10 6 -0.000345010 -0.000436638 -0.000436351 11 53 0.000065516 -0.000350748 0.000164362 12 1 -0.001138119 0.000381994 -0.000848530 13 1 -0.000307963 0.000153258 -0.000030329 14 1 0.000122621 0.000224461 0.000160619 15 1 0.000143867 -0.000163812 -0.000164219 16 1 -0.000588958 -0.000071869 0.000084591 17 1 -0.000164945 0.000072407 -0.000077771 18 1 -0.000017226 -0.000018873 0.000001879 19 1 0.000199696 0.000086571 0.000109429 20 1 -0.000442440 -0.000234100 0.000148107 21 1 0.000238886 -0.000155437 0.000119613 22 1 0.000021967 -0.000227286 -0.000030666 23 1 0.000178872 0.000119701 -0.000041810 24 1 0.000190909 -0.000036520 -0.000001276 25 1 0.000015110 0.000036868 0.000108390 26 1 -0.000036016 0.000168208 -0.000326677 ------------------------------------------------------------------- Cartesian Forces: Max 0.001910083 RMS 0.000525097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001165048 RMS 0.000268167 Search for a local minimum. Step number 44 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 36 38 39 40 41 43 44 DE= 1.35D-05 DEPred=-1.29D-04 R=-1.04D-01 Trust test=-1.04D-01 RLast= 5.32D-01 DXMaxT set to 1.70D-01 ITU= -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00000 0.00067 0.00182 0.00256 0.00293 Eigenvalues --- 0.00488 0.00625 0.00961 0.01034 0.01227 Eigenvalues --- 0.01317 0.01634 0.02175 0.02498 0.02683 Eigenvalues --- 0.03475 0.03796 0.04335 0.04642 0.04867 Eigenvalues --- 0.05090 0.05433 0.05723 0.05841 0.06688 Eigenvalues --- 0.07345 0.07630 0.08038 0.08132 0.08343 Eigenvalues --- 0.09458 0.10176 0.11454 0.12325 0.12438 Eigenvalues --- 0.15472 0.15772 0.16029 0.16089 0.16194 Eigenvalues --- 0.16761 0.17194 0.19296 0.19381 0.23939 Eigenvalues --- 0.25634 0.26986 0.27432 0.27840 0.28292 Eigenvalues --- 0.32688 0.33769 0.34853 0.35324 0.36678 Eigenvalues --- 0.37005 0.37081 0.37188 0.37217 0.37226 Eigenvalues --- 0.37228 0.37239 0.37255 0.37272 0.37317 Eigenvalues --- 0.37366 0.37890 0.38101 0.40844 0.46029 Eigenvalues --- 0.49069 0.58701 Eigenvalue 1 is 1.10D-06 Eigenvector: R28 R27 R26 A49 D20 1 -0.50386 -0.46053 0.30771 -0.28755 -0.17553 D18 D19 D4 D9 D8 1 -0.17389 -0.17137 -0.12869 0.12531 0.12230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 RFO step: Lambda=-2.77994309D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.52429 0.78682 -0.31111 Maximum step size ( 0.170) exceeded in Quadratic search. -- Step size scaled by 0.145 Iteration 1 RMS(Cart)= 0.02156359 RMS(Int)= 0.00032671 Iteration 2 RMS(Cart)= 0.00038335 RMS(Int)= 0.00012820 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56828 0.00054 -0.00004 0.00057 0.00059 2.56887 R2 2.56553 0.00080 -0.00014 0.00127 0.00139 2.56692 R3 2.03567 0.00040 0.00003 -0.00263 -0.00231 2.03336 R4 2.64761 0.00024 0.00009 -0.00027 -0.00022 2.64739 R5 2.78538 -0.00004 0.00010 -0.00090 -0.00080 2.78459 R6 2.59615 0.00117 0.00027 -0.00141 -0.00123 2.59492 R7 2.03557 -0.00009 -0.00001 0.00000 -0.00001 2.03556 R8 2.65171 -0.00078 -0.00008 0.00006 -0.00003 2.65169 R9 2.03515 0.00005 0.00002 -0.00012 -0.00011 2.03504 R10 2.80650 -0.00080 0.00013 -0.00045 -0.00041 2.80609 R11 2.91705 -0.00002 0.00004 -0.00045 -0.00045 2.91660 R12 2.91819 -0.00023 0.00003 -0.00030 -0.00035 2.91784 R13 2.08077 -0.00023 -0.00002 0.00017 0.00014 2.08091 R14 2.07714 -0.00057 0.00018 -0.00101 -0.00104 2.07609 R15 2.06997 0.00003 -0.00001 -0.00003 -0.00005 2.06992 R16 2.07369 0.00000 0.00000 0.00009 0.00010 2.07379 R17 2.91517 0.00015 0.00005 -0.00029 -0.00029 2.91488 R18 2.07454 -0.00023 -0.00002 -0.00003 -0.00005 2.07449 R19 2.07395 -0.00024 -0.00002 0.00006 0.00007 2.07402 R20 2.07616 0.00000 -0.00001 0.00001 0.00000 2.07617 R21 2.08347 -0.00014 -0.00003 0.00006 0.00003 2.08351 R22 2.07892 0.00004 0.00001 -0.00005 -0.00004 2.07888 R23 2.07659 0.00009 -0.00006 0.00019 0.00013 2.07672 R24 2.06850 -0.00007 -0.00002 0.00005 0.00003 2.06854 R25 2.06537 -0.00021 0.00000 -0.00007 -0.00006 2.06531 R26 5.23943 0.00050 -0.00773 0.07825 0.07067 5.31010 R27 6.05409 -0.00011 0.00683 -0.10031 -0.09371 5.96037 R28 9.30503 0.00005 0.00629 -0.10426 -0.09789 9.20713 A1 1.89096 -0.00007 0.00012 -0.00027 -0.00034 1.89063 A2 2.18271 0.00083 0.00037 0.00060 0.00042 2.18313 A3 2.20793 -0.00073 -0.00055 0.00103 0.00094 2.20887 A4 1.89633 -0.00022 -0.00007 -0.00027 -0.00023 1.89610 A5 2.16511 -0.00076 -0.00011 0.00045 0.00025 2.16537 A6 2.20960 0.00100 0.00039 -0.00193 -0.00161 2.20799 A7 1.87082 0.00009 -0.00003 0.00046 0.00043 1.87125 A8 2.13299 0.00022 0.00013 -0.00042 -0.00030 2.13270 A9 2.27929 -0.00031 -0.00010 -0.00004 -0.00014 2.27915 A10 1.87085 -0.00011 -0.00007 0.00056 0.00052 1.87137 A11 2.27951 -0.00024 -0.00010 -0.00012 -0.00024 2.27927 A12 2.13280 0.00035 0.00017 -0.00044 -0.00029 2.13252 A13 1.89516 0.00030 0.00006 -0.00068 -0.00059 1.89457 A14 2.17934 0.00000 -0.00032 0.00179 0.00168 2.18103 A15 2.19569 -0.00028 0.00038 -0.00234 -0.00221 2.19348 A16 1.94417 -0.00014 0.00002 0.00106 0.00101 1.94518 A17 1.91379 0.00007 -0.00018 0.00057 0.00051 1.91430 A18 1.89278 0.00023 0.00053 -0.00256 -0.00211 1.89067 A19 1.91479 -0.00005 -0.00005 0.00054 0.00048 1.91527 A20 1.91720 -0.00007 -0.00031 -0.00009 -0.00034 1.91686 A21 1.87988 -0.00003 0.00000 0.00044 0.00040 1.88028 A22 1.95571 -0.00020 0.00012 -0.00148 -0.00139 1.95431 A23 1.86983 0.00036 0.00012 -0.00057 -0.00050 1.86932 A24 1.88803 -0.00017 -0.00012 0.00090 0.00086 1.88888 A25 1.91484 0.00013 0.00003 0.00037 0.00046 1.91530 A26 1.94582 -0.00001 -0.00015 0.00057 0.00038 1.94621 A27 1.88676 -0.00008 0.00001 0.00021 0.00021 1.88697 A28 1.94015 0.00000 -0.00001 0.00034 0.00030 1.94045 A29 1.92771 0.00020 0.00035 -0.00225 -0.00206 1.92565 A30 1.93948 0.00011 -0.00008 0.00068 0.00069 1.94017 A31 1.88656 -0.00017 -0.00016 0.00103 0.00093 1.88749 A32 1.88220 0.00002 0.00000 0.00028 0.00027 1.88247 A33 1.88572 -0.00018 -0.00011 -0.00002 -0.00007 1.88565 A34 1.95259 0.00002 0.00004 -0.00098 -0.00100 1.95159 A35 1.92096 0.00006 -0.00002 0.00104 0.00104 1.92200 A36 1.90464 -0.00009 0.00004 -0.00090 -0.00084 1.90380 A37 1.91431 -0.00009 -0.00008 0.00089 0.00088 1.91519 A38 1.90470 0.00010 0.00004 -0.00029 -0.00029 1.90441 A39 1.86444 0.00000 -0.00002 0.00028 0.00025 1.86469 A40 1.87929 0.00030 0.00010 0.00046 0.00056 1.87985 A41 1.93363 -0.00008 -0.00007 0.00022 0.00015 1.93379 A42 1.90190 0.00008 0.00009 -0.00028 -0.00020 1.90170 A43 1.92346 -0.00006 0.00005 -0.00012 -0.00007 1.92339 A44 1.91247 -0.00004 -0.00019 0.00072 0.00053 1.91300 A45 1.91265 -0.00020 0.00002 -0.00097 -0.00095 1.91171 A46 1.18217 0.00000 -0.00192 0.02412 0.02223 1.20441 A47 1.62130 0.00004 -0.00185 0.02578 0.02399 1.64529 A48 0.49367 0.00003 -0.00030 0.00479 0.00444 0.49811 A49 1.88160 -0.00017 0.00709 -0.07211 -0.06456 1.81703 A50 2.62677 -0.00020 -0.00050 0.00163 0.00091 2.62768 A51 2.14326 -0.00034 -0.00003 0.00036 0.00027 2.14354 D1 0.03245 0.00018 -0.00052 0.00569 0.00519 0.03764 D2 3.01668 0.00040 0.00087 -0.00577 -0.00488 3.01180 D3 -3.05197 -0.00020 0.00081 -0.01888 -0.01814 -3.07011 D4 -0.06774 0.00002 0.00220 -0.03033 -0.02821 -0.09595 D5 -0.03447 -0.00020 0.00048 -0.00532 -0.00485 -0.03933 D6 -3.01167 -0.00035 -0.00035 0.00264 0.00229 -3.00938 D7 3.04890 0.00025 -0.00084 0.01968 0.01889 3.06780 D8 0.07171 0.00010 -0.00167 0.02764 0.02604 0.09775 D9 1.40208 0.00036 -0.00182 0.03173 0.02979 1.43188 D10 -1.67199 -0.00012 -0.00028 0.00276 0.00227 -1.66972 D11 -0.01779 -0.00010 0.00036 -0.00385 -0.00352 -0.02131 D12 3.11106 0.00006 0.00051 -0.00429 -0.00379 3.10728 D13 -2.99693 -0.00012 -0.00102 0.00770 0.00664 -2.99029 D14 0.13192 0.00004 -0.00087 0.00725 0.00637 0.13829 D15 -0.77451 -0.00010 0.00469 -0.03400 -0.02932 -0.80384 D16 1.33000 -0.00002 0.00477 -0.03372 -0.02896 1.30104 D17 -2.84757 -0.00026 0.00481 -0.03496 -0.03016 -2.87773 D18 2.18105 0.00001 0.00628 -0.04733 -0.04104 2.14001 D19 -1.99762 0.00009 0.00637 -0.04706 -0.04068 -2.03830 D20 0.10799 -0.00015 0.00640 -0.04830 -0.04188 0.06611 D21 -0.00326 -0.00002 -0.00006 0.00056 0.00052 -0.00275 D22 3.13093 0.00019 0.00000 -0.00018 -0.00015 3.13078 D23 -3.13066 -0.00021 -0.00023 0.00106 0.00082 -3.12984 D24 0.00353 0.00000 -0.00017 0.00032 0.00015 0.00368 D25 0.02322 0.00013 -0.00026 0.00291 0.00265 0.02587 D26 2.99847 0.00032 0.00050 -0.00465 -0.00409 2.99438 D27 -3.11174 -0.00005 -0.00031 0.00358 0.00325 -3.10849 D28 -0.13648 0.00013 0.00045 -0.00399 -0.00349 -0.13997 D29 1.69957 0.00029 -0.00247 0.02291 0.02052 1.72008 D30 -0.40144 0.00002 -0.00265 0.02370 0.02111 -0.38033 D31 -2.43168 0.00002 -0.00266 0.02329 0.02068 -2.41100 D32 -1.24957 0.00006 -0.00340 0.03198 0.02862 -1.22094 D33 2.93261 -0.00021 -0.00358 0.03277 0.02922 2.96183 D34 0.90237 -0.00021 -0.00359 0.03236 0.02879 0.93116 D35 -3.02637 -0.00046 -0.00247 0.01518 0.01280 -3.01357 D36 -0.95174 -0.00006 -0.00223 0.01378 0.01159 -0.94014 D37 1.13779 -0.00009 -0.00229 0.01465 0.01241 1.15019 D38 1.13389 -0.00036 -0.00229 0.01342 0.01118 1.14507 D39 -3.07466 0.00004 -0.00205 0.01202 0.00997 -3.06469 D40 -0.98514 0.00001 -0.00212 0.01289 0.01079 -0.97435 D41 -0.91448 -0.00049 -0.00250 0.01404 0.01162 -0.90286 D42 1.16016 -0.00009 -0.00226 0.01264 0.01041 1.17057 D43 -3.03350 -0.00011 -0.00232 0.01351 0.01123 -3.02228 D44 -3.11408 0.00008 -0.00073 0.00130 0.00041 -3.11367 D45 -0.98114 0.00002 -0.00082 0.00249 0.00158 -0.97956 D46 1.05957 0.00000 -0.00083 0.00290 0.00199 1.06156 D47 -0.99174 0.00004 -0.00098 0.00308 0.00205 -0.98968 D48 1.14121 -0.00002 -0.00107 0.00428 0.00322 1.14443 D49 -3.10127 -0.00004 -0.00108 0.00469 0.00363 -3.09764 D50 1.07155 -0.00007 -0.00120 0.00389 0.00263 1.07418 D51 -3.07869 -0.00013 -0.00129 0.00508 0.00380 -3.07489 D52 -1.03798 -0.00015 -0.00130 0.00549 0.00421 -1.03378 D53 -0.11682 0.00007 0.00223 -0.01200 -0.00956 -0.12639 D54 2.01165 0.00000 0.00239 -0.01238 -0.00986 2.00178 D55 -2.18678 -0.00012 0.00215 -0.01153 -0.00924 -2.19602 D56 -3.08752 -0.00001 -0.00167 0.01261 0.01099 -3.07653 D57 1.05892 -0.00004 -0.00162 0.01133 0.00973 1.06865 D58 -0.97802 -0.00005 -0.00157 0.01065 0.00909 -0.96893 D59 -0.99341 -0.00009 -0.00165 0.01263 0.01098 -0.98243 D60 -3.13016 -0.00012 -0.00159 0.01135 0.00972 -3.12043 D61 1.11608 -0.00013 -0.00155 0.01068 0.00909 1.12517 D62 1.09921 -0.00012 -0.00160 0.01157 0.00998 1.10919 D63 -1.03754 -0.00014 -0.00155 0.01028 0.00873 -1.02881 D64 -3.07448 -0.00015 -0.00150 0.00961 0.00809 -3.06639 D65 0.20069 0.00000 0.00284 -0.01763 -0.01465 0.18605 D66 2.32674 0.00001 0.00293 -0.01793 -0.01495 2.31179 D67 -1.92399 -0.00015 0.00279 -0.01707 -0.01419 -1.93818 D68 1.03626 0.00028 0.00086 -0.00890 -0.00750 1.02876 D69 1.26713 0.00027 0.00010 -0.00250 -0.00201 1.26512 D70 0.15907 0.00007 0.00008 -0.00369 -0.00310 0.15597 D71 -2.47926 0.00001 -0.00132 0.00568 0.00432 -2.47494 D72 -0.01096 0.00008 -0.00110 0.00329 0.00255 -0.00841 D73 0.45233 0.00002 -0.00281 0.01738 0.01456 0.46688 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.108734 0.001800 NO RMS Displacement 0.021627 0.001200 NO Predicted change in Energy=-4.858085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858605 1.041358 -0.880339 2 7 0 1.784546 1.736389 -0.167944 3 6 0 1.164023 2.276508 0.966009 4 6 0 -0.160807 1.919236 0.913280 5 7 0 -0.341517 1.165205 -0.256243 6 6 0 -1.803793 -0.805022 0.274920 7 6 0 -1.574275 0.425523 -0.627938 8 6 0 -3.243335 -2.876762 0.686434 9 6 0 -2.981093 -1.665752 -0.232239 10 6 0 3.231377 1.708047 -0.445785 11 53 0 2.026255 -1.984516 -0.788052 12 1 0 1.063708 0.467261 -1.766983 13 1 0 1.707792 2.845015 1.701821 14 1 0 -0.969784 2.125492 1.593518 15 1 0 -2.001246 -0.476040 1.307084 16 1 0 -0.882183 -1.402940 0.284825 17 1 0 -1.455751 0.104058 -1.668332 18 1 0 -2.420363 1.122787 -0.580520 19 1 0 -4.037883 -3.517004 0.281595 20 1 0 -2.333978 -3.482957 0.787201 21 1 0 -3.549907 -2.553709 1.690776 22 1 0 -3.893961 -1.052264 -0.309125 23 1 0 -2.752687 -2.025697 -1.246378 24 1 0 3.523111 0.658701 -0.592303 25 1 0 3.467049 2.294260 -1.339658 26 1 0 3.766095 2.120822 0.413375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359390 0.000000 3 C 2.242293 1.400938 0.000000 4 C 2.242084 2.233132 1.373171 0.000000 5 N 1.358354 2.203223 2.235071 1.403212 0.000000 6 C 3.439783 4.419398 4.333747 3.244764 2.510415 7 C 2.522273 3.634782 3.669480 2.569907 1.484917 8 C 5.884926 6.876824 6.786690 5.705702 5.064256 9 C 4.742548 5.855768 5.844588 4.703017 3.870692 10 C 2.502670 1.473540 2.567151 3.660406 3.618864 11 I 3.244662 3.779958 4.687910 4.787176 3.976167 12 H 1.076008 2.164998 3.279129 3.285039 2.178100 13 H 3.262185 2.175079 1.077174 2.229468 3.294760 14 H 3.261644 3.292489 2.229283 1.076898 2.176807 15 H 3.907181 4.626312 4.208537 3.046250 2.809337 16 H 3.219090 4.143890 4.264893 3.457195 2.679635 17 H 2.618341 3.926218 4.303778 3.411227 2.088431 18 H 3.293653 4.269424 4.070706 2.823360 2.104414 19 H 6.790018 7.854991 7.816203 6.706970 5.989613 20 H 5.782966 6.716852 6.740877 5.824282 5.163728 21 H 6.242605 7.093389 6.788036 5.665487 5.283462 22 H 5.224597 6.327871 6.187883 4.925497 4.188057 23 H 4.752078 5.991894 6.224487 5.190806 4.120190 24 H 2.707209 2.089043 3.257443 4.174564 3.912138 25 H 2.929969 2.124841 3.258887 4.286924 4.117490 26 H 3.360422 2.100538 2.664662 3.963724 4.270137 6 7 8 9 10 6 C 0.000000 7 C 1.543397 0.000000 8 C 2.556116 3.926630 0.000000 9 C 1.544054 2.551303 1.542491 0.000000 10 C 5.673436 4.977182 8.014006 7.072688 0.000000 11 I 4.146129 4.335636 5.544257 5.048176 3.899293 12 H 3.743079 2.873694 5.979328 4.823443 2.825580 13 H 5.262134 4.696135 7.634357 6.787728 2.868139 14 H 3.319968 2.861848 5.569056 4.663935 4.688579 15 H 1.101172 2.177023 2.773348 2.178310 5.934908 16 H 1.098622 2.157639 2.812202 2.177580 5.208974 17 H 2.173427 1.095357 4.198293 2.742491 5.102604 18 H 2.197359 1.097402 4.275378 2.865601 5.683560 19 H 3.513694 4.737102 1.097775 2.192706 8.981780 20 H 2.777564 4.225634 1.097523 2.181800 7.709731 21 H 2.848064 4.260913 1.098659 2.193172 8.289347 22 H 2.184270 2.768834 2.177900 1.102545 7.642541 23 H 2.169054 2.789194 2.168135 1.100094 7.098649 24 H 5.592000 5.102840 7.740765 6.916459 1.098955 25 H 6.324096 5.423437 8.710555 7.647654 1.094622 26 H 6.293123 5.698940 8.612927 7.763988 1.092914 11 12 13 14 15 11 I 0.000000 12 H 2.809984 0.000000 13 H 5.442909 4.254546 0.000000 14 H 5.616074 4.263542 2.774681 0.000000 15 H 4.783917 4.442257 4.994215 2.813170 0.000000 16 H 3.154093 3.390289 5.173101 3.764331 1.776643 17 H 4.154684 2.547415 5.373898 3.868078 3.080126 18 H 5.428703 3.738470 5.021635 2.799293 2.508975 19 H 6.345584 6.789497 8.689367 6.555314 3.800918 20 H 4.872205 5.802788 7.564104 5.828025 3.069616 21 H 6.128797 6.509056 7.535897 5.344289 2.619596 22 H 6.012272 5.386352 7.114234 4.719004 2.554709 23 H 4.801047 4.588109 7.232675 5.336303 3.079979 24 H 3.043926 2.732249 3.652172 5.207244 5.950951 25 H 4.548415 3.049030 3.556531 5.321418 6.676979 26 H 4.617821 3.845923 2.534002 4.880708 6.387850 16 17 18 19 20 16 H 0.000000 17 H 2.532755 0.000000 18 H 3.081253 1.775280 0.000000 19 H 3.798384 4.856100 4.988714 0.000000 20 H 2.585838 4.434817 4.805310 1.777664 0.000000 21 H 3.227650 4.767894 4.466686 1.775344 1.777198 22 H 3.089751 3.021488 2.641211 2.538623 3.089296 23 H 2.496236 2.529020 3.235237 2.492072 2.536606 24 H 4.942300 5.123917 5.961576 8.681522 7.304919 25 H 5.934986 5.398053 6.050641 9.629291 8.458823 26 H 5.834373 5.972312 6.344775 9.628318 8.291741 21 22 23 24 25 21 H 0.000000 22 H 2.524344 0.000000 23 H 3.088888 1.768762 0.000000 24 H 8.096889 7.617121 6.857073 0.000000 25 H 9.051189 8.151422 7.573365 1.799093 0.000000 26 H 8.775357 8.322676 7.902083 1.791153 1.786794 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797337 1.328664 0.785078 2 7 0 -1.792697 1.883246 0.043704 3 6 0 -1.227362 2.805860 -0.846132 4 6 0 0.125513 2.820392 -0.611360 5 7 0 0.377248 1.907788 0.424395 6 6 0 2.424042 0.575634 -0.157139 7 6 0 1.719024 1.469276 0.885179 8 6 0 4.465072 -0.883952 -0.644514 9 6 0 3.733091 -0.020981 0.403704 10 6 0 -3.185425 1.401983 0.040085 11 53 0 -0.968572 -1.804844 -0.039323 12 1 0 -0.928776 0.541325 1.506613 13 1 0 -1.820439 3.351076 -1.561187 14 1 0 0.912822 3.382457 -1.084579 15 1 0 2.641177 1.162942 -1.062954 16 1 0 1.736788 -0.233547 -0.439768 17 1 0 1.573091 0.908715 1.814847 18 1 0 2.312030 2.363494 1.115415 19 1 0 5.358651 -1.355865 -0.215650 20 1 0 3.803408 -1.677724 -1.014220 21 1 0 4.783523 -0.278550 -1.504241 22 1 0 4.398876 0.785794 0.752201 23 1 0 3.498421 -0.641802 1.281039 24 1 0 -3.160524 0.307186 -0.052125 25 1 0 -3.699289 1.692093 0.962027 26 1 0 -3.707010 1.830641 -0.819371 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5837810 0.4795583 0.2804889 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9765924436 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15704. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710213803 A.U. after 13 cycles Convg = 0.3987D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15704. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001752833 -0.000902807 0.000522595 2 7 0.000701249 0.001308628 0.000838427 3 6 0.001262091 0.000186189 0.000168060 4 6 -0.002077616 -0.000956393 -0.000751984 5 7 -0.000856373 0.000166003 0.001110155 6 6 0.000285361 0.000253607 0.000114425 7 6 0.000938570 0.000335374 -0.000822668 8 6 0.000049161 0.000149323 -0.000166245 9 6 -0.000085522 0.000548133 0.000084818 10 6 -0.000333934 -0.000425196 -0.000409509 11 53 0.000133894 -0.000569213 0.000068068 12 1 -0.001206380 0.000486236 -0.000832650 13 1 -0.000301517 0.000141314 -0.000038180 14 1 0.000108146 0.000224865 0.000159043 15 1 0.000103450 -0.000151954 -0.000211668 16 1 -0.000466465 -0.000291599 0.000174717 17 1 -0.000153387 -0.000017348 -0.000075082 18 1 -0.000035500 0.000005497 -0.000046438 19 1 0.000195904 0.000052265 0.000147500 20 1 -0.000557998 -0.000376657 0.000132671 21 1 0.000243357 -0.000124695 0.000123707 22 1 0.000003193 -0.000262351 -0.000026550 23 1 0.000182179 0.000121074 -0.000058198 24 1 0.000138346 -0.000100612 0.000041382 25 1 -0.000001918 0.000034336 0.000096713 26 1 -0.000021125 0.000165982 -0.000343109 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077616 RMS 0.000548634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001524530 RMS 0.000293896 Search for a local minimum. Step number 45 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 39 40 41 44 45 DE= -3.85D-05 DEPred=-4.86D-05 R= 7.93D-01 SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.8564D-01 6.4862D-01 Trust test= 7.93D-01 RLast= 2.16D-01 DXMaxT set to 2.86D-01 ITU= 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00004 0.00039 0.00170 0.00201 0.00292 Eigenvalues --- 0.00472 0.00604 0.00946 0.01084 0.01222 Eigenvalues --- 0.01287 0.01600 0.02051 0.02506 0.02667 Eigenvalues --- 0.03441 0.03558 0.04357 0.04652 0.04826 Eigenvalues --- 0.05091 0.05433 0.05716 0.05855 0.05967 Eigenvalues --- 0.06754 0.07527 0.07645 0.08151 0.08359 Eigenvalues --- 0.09452 0.10123 0.11436 0.12217 0.12424 Eigenvalues --- 0.15294 0.15777 0.15997 0.16129 0.16214 Eigenvalues --- 0.16782 0.16822 0.18246 0.19375 0.24034 Eigenvalues --- 0.25585 0.26946 0.27500 0.27869 0.28264 Eigenvalues --- 0.32595 0.33478 0.34338 0.35181 0.36670 Eigenvalues --- 0.37009 0.37098 0.37185 0.37222 0.37225 Eigenvalues --- 0.37228 0.37237 0.37252 0.37268 0.37319 Eigenvalues --- 0.37375 0.37946 0.38114 0.41343 0.45262 Eigenvalues --- 0.47921 0.57331 Eigenvalue 1 is 3.70D-05 Eigenvector: R28 R27 D71 D19 D16 1 0.63741 0.48623 0.15916 -0.14828 -0.14660 D20 D54 D17 D18 D15 1 -0.14573 -0.14441 -0.14405 -0.13482 -0.13313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 RFO step: Lambda=-4.33347195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60509 -0.98570 -0.43516 0.81576 Iteration 1 RMS(Cart)= 0.02962101 RMS(Int)= 0.00171915 Iteration 2 RMS(Cart)= 0.00058219 RMS(Int)= 0.00160435 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00160435 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56887 0.00061 -0.00072 0.00037 -0.00095 2.56792 R2 2.56692 0.00053 -0.00053 0.00671 0.00290 2.56981 R3 2.03336 0.00048 0.00448 0.00317 0.00428 2.03764 R4 2.64739 0.00029 -0.00018 -0.00048 -0.00017 2.64722 R5 2.78459 -0.00010 0.00066 -0.00170 -0.00105 2.78354 R6 2.59492 0.00152 0.00136 0.00075 0.00303 2.59795 R7 2.03556 -0.00010 0.00001 -0.00015 -0.00014 2.03543 R8 2.65169 -0.00072 -0.00166 -0.00128 -0.00288 2.64881 R9 2.03504 0.00006 0.00002 0.00024 0.00025 2.03529 R10 2.80609 -0.00058 -0.00115 -0.00281 -0.00326 2.80283 R11 2.91660 0.00020 -0.00033 -0.00060 -0.00017 2.91643 R12 2.91784 -0.00024 0.00060 -0.00451 -0.00270 2.91514 R13 2.08091 -0.00026 -0.00042 0.00018 -0.00024 2.08067 R14 2.07609 -0.00029 -0.00074 -0.00385 -0.00138 2.07471 R15 2.06992 0.00006 -0.00037 0.00071 0.00034 2.07026 R16 2.07379 0.00003 -0.00005 0.00055 0.00050 2.07429 R17 2.91488 0.00032 -0.00055 0.00180 0.00198 2.91686 R18 2.07449 -0.00023 -0.00043 0.00027 -0.00016 2.07433 R19 2.07402 -0.00023 0.00005 -0.00079 -0.00126 2.07276 R20 2.07617 0.00001 0.00005 0.00019 0.00024 2.07640 R21 2.08351 -0.00015 -0.00049 0.00051 0.00002 2.08353 R22 2.07888 0.00005 0.00002 0.00036 0.00038 2.07926 R23 2.07672 0.00012 -0.00043 0.00053 0.00010 2.07683 R24 2.06854 -0.00005 -0.00002 0.00012 0.00010 2.06863 R25 2.06531 -0.00022 -0.00001 -0.00061 -0.00061 2.06470 R26 5.31010 0.00065 -0.09179 0.11503 0.02100 5.33110 R27 5.96037 -0.00005 0.09187 0.04257 0.13785 6.09822 R28 9.20713 0.00008 0.10138 0.06813 0.16831 9.37545 A1 1.89063 0.00013 -0.00053 -0.00243 -0.00105 1.88958 A2 2.18313 0.00077 0.00460 -0.01197 -0.00120 2.18194 A3 2.20887 -0.00089 -0.00678 0.01554 0.00256 2.21143 A4 1.89610 -0.00029 0.00071 0.00063 0.00016 1.89627 A5 2.16537 -0.00083 -0.00365 -0.00418 -0.00669 2.15867 A6 2.20799 0.00113 0.00528 0.00100 0.00730 2.21529 A7 1.87125 -0.00001 -0.00081 0.00149 0.00059 1.87184 A8 2.13270 0.00026 0.00248 -0.00271 -0.00021 2.13249 A9 2.27915 -0.00025 -0.00165 0.00132 -0.00030 2.27885 A10 1.87137 -0.00010 -0.00023 -0.00075 -0.00143 1.86993 A11 2.27927 -0.00023 -0.00249 0.00123 -0.00104 2.27823 A12 2.13252 0.00033 0.00273 -0.00048 0.00248 2.13500 A13 1.89457 0.00025 0.00098 0.00064 0.00161 1.89618 A14 2.18103 -0.00002 -0.00460 0.00590 -0.00172 2.17930 A15 2.19348 -0.00021 0.00484 -0.00466 0.00319 2.19667 A16 1.94518 -0.00003 0.00011 -0.00463 -0.00403 1.94115 A17 1.91430 0.00006 -0.00122 0.00649 0.00392 1.91822 A18 1.89067 0.00023 0.00505 -0.01109 -0.00520 1.88547 A19 1.91527 -0.00009 -0.00043 0.00056 -0.00006 1.91521 A20 1.91686 -0.00020 -0.00250 0.01139 0.00915 1.92601 A21 1.88028 0.00004 -0.00103 -0.00277 -0.00380 1.87648 A22 1.95431 -0.00005 -0.00022 0.00291 0.00224 1.95655 A23 1.86932 0.00041 0.00183 -0.00328 -0.00079 1.86854 A24 1.88888 -0.00029 -0.00090 0.00185 0.00059 1.88948 A25 1.91530 -0.00005 0.00208 -0.00165 0.00024 1.91554 A26 1.94621 0.00005 -0.00252 0.00076 -0.00133 1.94487 A27 1.88697 -0.00006 -0.00015 -0.00083 -0.00104 1.88594 A28 1.94045 0.00004 -0.00016 0.00027 0.00046 1.94091 A29 1.92565 0.00028 0.00277 -0.00334 0.00197 1.92762 A30 1.94017 0.00008 -0.00009 0.00281 0.00120 1.94138 A31 1.88749 -0.00029 -0.00107 0.00040 -0.00181 1.88568 A32 1.88247 0.00002 0.00033 -0.00011 0.00047 1.88293 A33 1.88565 -0.00016 -0.00192 -0.00003 -0.00249 1.88316 A34 1.95159 0.00001 0.00035 0.00222 0.00347 1.95506 A35 1.92200 0.00005 -0.00003 -0.00178 -0.00231 1.91969 A36 1.90380 -0.00005 -0.00015 -0.00018 -0.00034 1.90345 A37 1.91519 -0.00006 -0.00070 0.00098 -0.00068 1.91450 A38 1.90441 0.00005 0.00055 -0.00065 0.00035 1.90476 A39 1.86469 0.00000 -0.00005 -0.00074 -0.00065 1.86404 A40 1.87985 0.00019 0.00184 -0.00262 -0.00079 1.87906 A41 1.93379 -0.00011 -0.00074 -0.00054 -0.00129 1.93250 A42 1.90170 0.00014 0.00088 0.00123 0.00211 1.90382 A43 1.92339 0.00000 0.00016 -0.00312 -0.00296 1.92043 A44 1.91300 -0.00002 -0.00168 0.00684 0.00515 1.91815 A45 1.91171 -0.00019 -0.00043 -0.00162 -0.00206 1.90965 A46 1.20441 -0.00005 -0.02405 0.02172 -0.00395 1.20046 A47 1.64529 0.00003 -0.02588 0.01183 -0.01483 1.63046 A48 0.49811 0.00003 -0.00597 -0.00145 -0.00569 0.49242 A49 1.81703 0.00017 0.08544 -0.07264 0.00767 1.82471 A50 2.62768 -0.00030 -0.01255 -0.01711 -0.02641 2.60127 A51 2.14354 -0.00040 -0.00494 -0.01176 -0.01537 2.12817 D1 0.03764 0.00023 -0.00678 0.01045 0.00311 0.04076 D2 3.01180 0.00046 0.01358 -0.00477 0.00870 3.02050 D3 -3.07011 -0.00025 0.01583 -0.02435 -0.00842 -3.07854 D4 -0.09595 -0.00003 0.03620 -0.03957 -0.00284 -0.09880 D5 -0.03933 -0.00027 0.00619 -0.00876 -0.00210 -0.04142 D6 -3.00938 -0.00043 -0.00320 -0.01947 -0.02213 -3.03150 D7 3.06780 0.00027 -0.01566 0.02600 0.00960 3.07739 D8 0.09775 0.00011 -0.02504 0.01529 -0.01043 0.08731 D9 1.43188 0.00054 -0.03658 0.05091 0.01738 1.44926 D10 -1.66972 -0.00006 -0.01065 0.01027 0.00380 -1.66592 D11 -0.02131 -0.00012 0.00474 -0.00820 -0.00303 -0.02434 D12 3.10728 0.00005 0.00638 -0.00097 0.00549 3.11277 D13 -2.99029 -0.00011 -0.01568 0.00813 -0.00711 -2.99739 D14 0.13829 0.00006 -0.01404 0.01536 0.00142 0.13971 D15 -0.80384 -0.00009 0.04982 -0.09724 -0.04741 -0.85124 D16 1.30104 -0.00004 0.05074 -0.10303 -0.05229 1.24875 D17 -2.87773 -0.00026 0.05030 -0.10459 -0.05428 -2.93202 D18 2.14001 -0.00002 0.07355 -0.11539 -0.04184 2.09817 D19 -2.03830 0.00004 0.07446 -0.12118 -0.04672 -2.08502 D20 0.06611 -0.00018 0.07403 -0.12274 -0.04872 0.01740 D21 -0.00275 -0.00003 -0.00094 0.00270 0.00170 -0.00105 D22 3.13078 0.00021 0.00048 0.00214 0.00209 3.13286 D23 -3.12984 -0.00023 -0.00280 -0.00531 -0.00780 -3.13764 D24 0.00368 0.00002 -0.00138 -0.00588 -0.00741 -0.00373 D25 0.02587 0.00018 -0.00319 0.00366 0.00019 0.02606 D26 2.99438 0.00036 0.00545 0.01577 0.01986 3.01424 D27 -3.10849 -0.00004 -0.00445 0.00415 -0.00014 -3.10863 D28 -0.13997 0.00015 0.00419 0.01627 0.01953 -0.12044 D29 1.72008 0.00017 -0.01943 0.05818 0.03805 1.75814 D30 -0.38033 0.00000 -0.02307 0.06061 0.03694 -0.34339 D31 -2.41100 0.00000 -0.02339 0.06235 0.03826 -2.37274 D32 -1.22094 -0.00006 -0.02997 0.04489 0.01488 -1.20607 D33 2.96183 -0.00024 -0.03361 0.04732 0.01376 2.97559 D34 0.93116 -0.00024 -0.03392 0.04906 0.01509 0.94625 D35 -3.01357 -0.00050 -0.03099 0.02526 -0.00709 -3.02066 D36 -0.94014 -0.00005 -0.02745 0.02191 -0.00650 -0.94665 D37 1.15019 -0.00013 -0.02788 0.02027 -0.00849 1.14170 D38 1.14507 -0.00040 -0.02970 0.02318 -0.00702 1.13806 D39 -3.06469 0.00005 -0.02616 0.01983 -0.00643 -3.07111 D40 -0.97435 -0.00003 -0.02659 0.01819 -0.00842 -0.98277 D41 -0.90286 -0.00062 -0.03068 0.02924 -0.00165 -0.90451 D42 1.17057 -0.00017 -0.02714 0.02589 -0.00106 1.16951 D43 -3.02228 -0.00024 -0.02757 0.02425 -0.00305 -3.02533 D44 -3.11367 0.00000 -0.01049 -0.00435 -0.01257 -3.12624 D45 -0.97956 -0.00004 -0.01116 -0.00283 -0.01269 -0.99225 D46 1.06156 -0.00004 -0.01132 -0.00485 -0.01501 1.04655 D47 -0.98968 -0.00001 -0.01224 0.00116 -0.01033 -1.00002 D48 1.14443 -0.00005 -0.01291 0.00269 -0.01046 1.13397 D49 -3.09764 -0.00005 -0.01307 0.00067 -0.01277 -3.11041 D50 1.07418 -0.00014 -0.01523 0.00496 -0.00949 1.06469 D51 -3.07489 -0.00018 -0.01590 0.00649 -0.00962 -3.08451 D52 -1.03378 -0.00018 -0.01606 0.00447 -0.01193 -1.04571 D53 -0.12639 0.00003 0.02677 -0.06323 -0.03877 -0.16516 D54 2.00178 0.00002 0.02856 -0.06890 -0.04141 1.96037 D55 -2.19602 -0.00018 0.02603 -0.06337 -0.03852 -2.23454 D56 -3.07653 -0.00003 -0.02249 -0.00550 -0.02904 -3.10557 D57 1.06865 -0.00006 -0.02220 -0.00544 -0.02797 1.04068 D58 -0.96893 -0.00005 -0.02207 -0.00474 -0.02700 -0.99593 D59 -0.98243 -0.00018 -0.02210 -0.00703 -0.02971 -1.01214 D60 -3.12043 -0.00020 -0.02181 -0.00697 -0.02864 3.13411 D61 1.12517 -0.00020 -0.02168 -0.00627 -0.02767 1.09750 D62 1.10919 -0.00014 -0.02274 -0.00744 -0.03075 1.07844 D63 -1.02881 -0.00016 -0.02246 -0.00738 -0.02969 -1.05850 D64 -3.06639 -0.00016 -0.02232 -0.00667 -0.02871 -3.09511 D65 0.18605 0.00002 0.03717 -0.01561 0.01939 0.20543 D66 2.31179 0.00006 0.03798 -0.01708 0.02000 2.33179 D67 -1.93818 -0.00016 0.03681 -0.01700 0.01829 -1.91989 D68 1.02876 0.00040 0.02170 -0.03109 -0.01549 1.01327 D69 1.26512 0.00032 0.01247 -0.01580 -0.00692 1.25820 D70 0.15597 0.00019 0.00479 0.04796 0.04639 0.20236 D71 -2.47494 -0.00001 -0.01166 0.08453 0.07322 -2.40172 D72 -0.00841 0.00022 -0.01333 0.00079 -0.01653 -0.02494 D73 0.46688 0.00003 -0.03274 0.03913 0.00672 0.47360 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.160275 0.001800 NO RMS Displacement 0.029632 0.001200 NO Predicted change in Energy=-3.753696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873233 1.034668 -0.869786 2 7 0 1.790738 1.743749 -0.161292 3 6 0 1.166954 2.273130 0.975823 4 6 0 -0.154779 1.898023 0.927581 5 7 0 -0.327512 1.143008 -0.240687 6 6 0 -1.810665 -0.812762 0.287918 7 6 0 -1.555552 0.405287 -0.624809 8 6 0 -3.274784 -2.874083 0.681320 9 6 0 -2.989485 -1.661938 -0.230718 10 6 0 3.233675 1.737925 -0.457246 11 53 0 2.068011 -2.001760 -0.824629 12 1 0 1.083807 0.469682 -1.763719 13 1 0 1.704057 2.853913 1.706820 14 1 0 -0.963482 2.094322 1.611293 15 1 0 -2.019533 -0.474590 1.314714 16 1 0 -0.891906 -1.413035 0.318211 17 1 0 -1.419273 0.070822 -1.659101 18 1 0 -2.399396 1.106932 -0.602523 19 1 0 -4.091294 -3.488810 0.280886 20 1 0 -2.383314 -3.507363 0.766942 21 1 0 -3.559145 -2.552773 1.692867 22 1 0 -3.895040 -1.038542 -0.314254 23 1 0 -2.755512 -2.020398 -1.244333 24 1 0 3.548195 0.690182 -0.562746 25 1 0 3.441809 2.286775 -1.381233 26 1 0 3.770191 2.205636 0.371700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.358887 0.000000 3 C 2.241947 1.400850 0.000000 4 C 2.243371 2.234833 1.374776 0.000000 5 N 1.359887 2.203220 2.233943 1.401689 0.000000 6 C 3.457830 4.439329 4.343059 3.240291 2.510817 7 C 2.520939 3.633729 3.669182 2.569113 1.483194 8 C 5.906802 6.906076 6.805113 5.706844 5.066905 9 C 4.754018 5.869758 5.849486 4.695800 3.867030 10 C 2.497288 1.472987 2.571277 3.664014 3.617027 11 I 3.263346 3.813887 4.725274 4.818645 3.996134 12 H 1.078270 2.165818 3.280918 3.288973 2.182846 13 H 3.261720 2.174815 1.077101 2.230742 3.293517 14 H 3.263762 3.294039 2.230371 1.077032 2.176990 15 H 3.926576 4.649493 4.221198 3.042445 2.810486 16 H 3.243193 4.170346 4.273074 3.446417 2.676614 17 H 2.609138 3.917434 4.299018 3.410063 2.086486 18 H 3.284319 4.261155 4.070632 2.829372 2.103551 19 H 6.814134 7.885017 7.831478 6.703158 5.990979 20 H 5.823575 6.771890 6.786908 5.848963 5.183395 21 H 6.251632 7.107690 6.792606 5.655524 5.276445 22 H 5.229077 6.331873 6.185083 4.914786 4.182323 23 H 4.758309 6.000847 6.224886 5.180255 4.112131 24 H 2.714474 2.088019 3.247034 4.170368 3.915340 25 H 2.902918 2.123480 3.275800 4.291526 4.100833 26 H 3.362263 2.101345 2.673268 3.976055 4.277308 6 7 8 9 10 6 C 0.000000 7 C 1.543307 0.000000 8 C 2.558799 3.926321 0.000000 9 C 1.542627 2.546545 1.543536 0.000000 10 C 5.701460 4.974003 8.057729 7.094936 0.000000 11 I 4.206614 4.354769 5.619100 5.103574 3.934335 12 H 3.772512 2.875323 6.013011 4.846195 2.817312 13 H 5.273620 4.696522 7.658358 6.795315 2.875472 14 H 3.304570 2.864182 5.558059 4.648353 4.692761 15 H 1.101043 2.179727 2.781080 2.176916 5.969193 16 H 1.097891 2.153138 2.818620 2.182456 5.248838 17 H 2.173658 1.095536 4.194396 2.740128 5.086612 18 H 2.196523 1.097668 4.273528 2.855361 5.670163 19 H 3.516041 4.734369 1.097690 2.193896 9.028775 20 H 2.796116 4.234500 1.096857 2.183658 7.782175 21 H 2.838785 4.258652 1.098785 2.195058 8.317180 22 H 2.181331 2.766639 2.178325 1.102557 7.651654 23 H 2.167697 2.776267 2.169461 1.100296 7.114412 24 H 5.630263 5.112070 7.797739 6.955859 1.099009 25 H 6.323107 5.393125 8.717867 7.633975 1.094673 26 H 6.345368 5.709450 8.690862 7.811162 1.092590 11 12 13 14 15 11 I 0.000000 12 H 2.821095 0.000000 13 H 5.488011 4.256043 0.000000 14 H 5.648146 4.268671 2.775224 0.000000 15 H 4.859737 4.472037 5.009771 2.793298 0.000000 16 H 3.227040 3.432564 5.184024 3.738815 1.773482 17 H 4.141629 2.536817 5.369377 3.872696 3.082428 18 H 5.447111 3.726549 5.022284 2.817404 2.514221 19 H 6.431991 6.828743 8.709163 6.536402 3.800857 20 H 4.961272 5.851671 7.619436 5.840182 3.103240 21 H 6.189207 6.529948 7.545445 5.323496 2.613857 22 H 6.061868 5.400426 7.112372 4.702829 2.547373 23 H 4.841783 4.605499 7.235742 5.319482 3.078945 24 H 3.083193 2.750303 3.637789 5.201278 5.990087 25 H 4.537474 3.001383 3.588523 5.329056 6.687266 26 H 4.693698 3.845804 2.543957 4.894552 6.449324 16 17 18 19 20 16 H 0.000000 17 H 2.527787 0.000000 18 H 3.077419 1.774971 0.000000 19 H 3.813964 4.855329 4.976321 0.000000 20 H 2.609956 4.429274 4.813254 1.775892 0.000000 21 H 3.209805 4.764241 4.472949 1.775680 1.775150 22 H 3.091775 3.027990 2.631180 2.529134 3.090207 23 H 2.506683 2.516101 3.212309 2.503365 2.528799 24 H 4.991403 5.124582 5.962307 8.748570 7.387168 25 H 5.946241 5.349559 6.009833 9.636787 8.492276 26 H 5.901930 5.967589 6.341928 9.707620 8.405961 21 22 23 24 25 21 H 0.000000 22 H 2.536584 0.000000 23 H 3.091341 1.768505 0.000000 24 H 8.131349 7.645390 6.895544 0.000000 25 H 9.049015 8.125610 7.548329 1.797317 0.000000 26 H 8.837822 8.351706 7.940763 1.794177 1.785271 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759894 1.348915 0.774126 2 7 0 -1.734134 1.950908 0.042665 3 6 0 -1.135080 2.858354 -0.840544 4 6 0 0.219494 2.818671 -0.609106 5 7 0 0.436350 1.887238 0.415657 6 6 0 2.465247 0.525894 -0.162726 7 6 0 1.757786 1.407273 0.888210 8 6 0 4.487241 -0.969974 -0.633227 9 6 0 3.752840 -0.101428 0.410223 10 6 0 -3.143994 1.524410 0.051827 11 53 0 -1.039061 -1.798129 -0.042947 12 1 0 -0.923253 0.563967 1.495124 13 1 0 -1.708829 3.437901 -1.544165 14 1 0 1.025954 3.355824 -1.079304 15 1 0 2.708536 1.126308 -1.053012 16 1 0 1.764289 -0.259227 -0.475146 17 1 0 1.581424 0.826517 1.800250 18 1 0 2.366307 2.281366 1.153802 19 1 0 5.380928 -1.438757 -0.201381 20 1 0 3.828974 -1.767112 -0.999763 21 1 0 4.804925 -0.370323 -1.497417 22 1 0 4.427542 0.690320 0.775659 23 1 0 3.493162 -0.724190 1.279352 24 1 0 -3.163876 0.435382 -0.094605 25 1 0 -3.620973 1.783726 1.002383 26 1 0 -3.672220 2.019425 -0.766519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5796075 0.4708892 0.2764009 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.2112448563 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3467 LenP2D= 15683. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710255686 A.U. after 12 cycles Convg = 0.4365D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3467 LenP2D= 15683. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383283 -0.000954874 -0.000460982 2 7 0.000198151 0.000716856 0.000565894 3 6 0.000631434 0.000625997 0.000220926 4 6 -0.000159537 -0.000448036 -0.000445233 5 7 0.000341438 -0.000384643 -0.000491503 6 6 0.001153474 0.000950890 0.000098763 7 6 0.000085368 0.000473385 -0.000612474 8 6 0.000062647 0.000535617 -0.000279252 9 6 -0.000404863 -0.000569759 0.000199503 10 6 -0.000027752 -0.000612508 -0.000022553 11 53 -0.000240629 0.000625358 0.000186279 12 1 -0.001738305 0.000681555 0.000762510 13 1 -0.000235583 -0.000045049 0.000183305 14 1 0.000148991 0.000175299 0.000022573 15 1 -0.000071991 0.000238385 -0.000242803 16 1 -0.000463742 -0.001425540 -0.000124000 17 1 -0.000179110 -0.000168606 0.000189542 18 1 0.000000301 -0.000022653 -0.000024545 19 1 0.000100641 0.000137698 0.000052422 20 1 -0.000008429 -0.000405679 0.000065473 21 1 0.000022336 0.000052392 -0.000058999 22 1 0.000040650 -0.000247854 0.000052411 23 1 0.000014511 -0.000031618 0.000099909 24 1 0.000385096 0.000046071 -0.000025446 25 1 -0.000076462 -0.000003935 0.000160712 26 1 0.000038081 0.000061252 -0.000072432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001738305 RMS 0.000448555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001242486 RMS 0.000270863 Search for a local minimum. Step number 46 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 39 40 41 44 45 46 DE= -4.19D-05 DEPred=-3.75D-05 R= 1.12D+00 SS= 1.41D+00 RLast= 3.06D-01 DXNew= 4.8040D-01 9.1878D-01 Trust test= 1.12D+00 RLast= 3.06D-01 DXMaxT set to 4.80D-01 ITU= 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00090 0.00160 0.00207 0.00302 Eigenvalues --- 0.00513 0.00706 0.00884 0.01030 0.01229 Eigenvalues --- 0.01259 0.01844 0.02139 0.02515 0.02670 Eigenvalues --- 0.03479 0.03934 0.04582 0.04665 0.04919 Eigenvalues --- 0.05088 0.05488 0.05723 0.05965 0.06683 Eigenvalues --- 0.07032 0.07563 0.07644 0.08296 0.08685 Eigenvalues --- 0.09505 0.09933 0.11428 0.12256 0.12417 Eigenvalues --- 0.15303 0.15818 0.15984 0.16178 0.16315 Eigenvalues --- 0.16792 0.17056 0.18434 0.19366 0.24129 Eigenvalues --- 0.25826 0.26812 0.27192 0.28122 0.28301 Eigenvalues --- 0.32665 0.33527 0.33886 0.35301 0.36811 Eigenvalues --- 0.37045 0.37118 0.37204 0.37221 0.37224 Eigenvalues --- 0.37230 0.37239 0.37255 0.37295 0.37320 Eigenvalues --- 0.37442 0.37704 0.38819 0.40817 0.46413 Eigenvalues --- 0.49189 0.57182 Eigenvalue 1 is 5.29D-05 Eigenvector: R28 R27 R26 A49 D20 1 -0.42584 -0.36378 0.34991 -0.27855 -0.23594 D19 D18 D17 D16 D15 1 -0.22991 -0.22597 -0.17978 -0.17375 -0.16981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.43599102D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72440 1.92224 -2.39889 0.74452 0.00773 Iteration 1 RMS(Cart)= 0.01999960 RMS(Int)= 0.00086533 Iteration 2 RMS(Cart)= 0.00034007 RMS(Int)= 0.00084460 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00084460 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56792 0.00100 0.00042 0.00053 0.00071 2.56864 R2 2.56981 -0.00090 -0.00034 -0.00193 -0.00400 2.56582 R3 2.03764 -0.00124 -0.00198 -0.00292 -0.00674 2.03090 R4 2.64722 0.00005 0.00039 0.00059 0.00117 2.64839 R5 2.78354 0.00030 0.00033 -0.00127 -0.00094 2.78261 R6 2.59795 0.00036 0.00036 0.00071 0.00144 2.59939 R7 2.03543 -0.00002 -0.00002 -0.00012 -0.00015 2.03528 R8 2.64881 0.00004 -0.00071 0.00051 -0.00017 2.64864 R9 2.03529 -0.00006 -0.00008 -0.00014 -0.00021 2.03508 R10 2.80283 0.00007 0.00086 -0.00023 0.00097 2.80381 R11 2.91643 0.00038 -0.00036 0.00139 0.00146 2.91789 R12 2.91514 0.00039 0.00083 0.00057 0.00188 2.91703 R13 2.08067 -0.00014 -0.00012 -0.00025 -0.00038 2.08029 R14 2.07471 -0.00009 0.00009 0.00098 0.00274 2.07746 R15 2.07026 -0.00015 -0.00045 0.00007 -0.00038 2.06988 R16 2.07429 -0.00001 -0.00002 -0.00030 -0.00033 2.07397 R17 2.91686 -0.00042 -0.00074 0.00090 0.00046 2.91732 R18 2.07433 -0.00017 -0.00038 -0.00011 -0.00049 2.07385 R19 2.07276 0.00019 0.00033 -0.00035 -0.00017 2.07259 R20 2.07640 -0.00005 -0.00012 -0.00007 -0.00018 2.07622 R21 2.08353 -0.00018 -0.00040 -0.00038 -0.00077 2.08276 R22 2.07926 -0.00008 -0.00009 -0.00005 -0.00014 2.07912 R23 2.07683 0.00007 -0.00052 0.00081 0.00028 2.07711 R24 2.06863 -0.00015 -0.00013 -0.00008 -0.00021 2.06843 R25 2.06470 -0.00001 0.00009 -0.00022 -0.00013 2.06457 R26 5.33110 -0.00019 -0.01691 0.06756 0.04939 5.38048 R27 6.09822 -0.00049 -0.06574 -0.02269 -0.08670 6.01152 R28 9.37545 -0.00003 -0.07988 -0.05197 -0.13230 9.24315 A1 1.88958 0.00024 0.00058 0.00135 0.00276 1.89234 A2 2.18194 0.00055 0.00615 0.00235 0.01108 2.19302 A3 2.21143 -0.00078 -0.00717 -0.00322 -0.01363 2.19780 A4 1.89627 -0.00013 -0.00060 -0.00097 -0.00207 1.89420 A5 2.15867 -0.00002 -0.00046 -0.00075 -0.00072 2.15795 A6 2.21529 0.00016 0.00151 -0.00087 0.00112 2.21641 A7 1.87184 -0.00041 -0.00018 -0.00022 -0.00049 1.87135 A8 2.13249 0.00050 0.00186 0.00020 0.00209 2.13458 A9 2.27885 -0.00009 -0.00168 0.00002 -0.00162 2.27723 A10 1.86993 0.00043 0.00044 0.00017 0.00039 1.87032 A11 2.27823 -0.00042 -0.00206 0.00038 -0.00157 2.27666 A12 2.13500 -0.00002 0.00162 -0.00055 0.00118 2.13618 A13 1.89618 -0.00012 -0.00027 -0.00047 -0.00068 1.89550 A14 2.17930 0.00010 -0.00203 -0.00199 -0.00531 2.17399 A15 2.19667 0.00003 0.00153 0.00146 0.00427 2.20094 A16 1.94115 0.00028 0.00269 0.00320 0.00631 1.94746 A17 1.91822 -0.00028 -0.00247 -0.00017 -0.00354 1.91468 A18 1.88547 0.00040 0.00534 -0.00263 0.00347 1.88894 A19 1.91521 -0.00004 0.00005 -0.00141 -0.00131 1.91390 A20 1.92601 -0.00039 -0.00676 0.00088 -0.00637 1.91964 A21 1.87648 0.00003 0.00111 0.00002 0.00129 1.87777 A22 1.95655 -0.00030 -0.00165 -0.00372 -0.00581 1.95074 A23 1.86854 0.00026 0.00136 0.00079 0.00267 1.87121 A24 1.88948 0.00011 -0.00039 0.00190 0.00128 1.89076 A25 1.91554 0.00002 0.00179 -0.00099 0.00074 1.91628 A26 1.94487 -0.00004 -0.00155 0.00188 0.00063 1.94550 A27 1.88594 -0.00003 0.00059 0.00025 0.00078 1.88671 A28 1.94091 -0.00011 0.00009 0.00030 0.00052 1.94143 A29 1.92762 0.00011 0.00088 -0.00052 0.00167 1.92929 A30 1.94138 -0.00003 -0.00014 -0.00020 -0.00107 1.94031 A31 1.88568 -0.00011 -0.00006 -0.00056 -0.00112 1.88456 A32 1.88293 0.00004 0.00036 -0.00021 0.00028 1.88321 A33 1.88316 0.00011 -0.00119 0.00123 -0.00035 1.88281 A34 1.95506 0.00009 -0.00185 -0.00100 -0.00256 1.95250 A35 1.91969 -0.00001 0.00186 0.00052 0.00227 1.92195 A36 1.90345 0.00007 -0.00077 0.00078 -0.00004 1.90341 A37 1.91450 -0.00009 0.00042 -0.00044 -0.00047 1.91403 A38 1.90476 -0.00011 0.00007 -0.00052 -0.00018 1.90458 A39 1.86404 0.00003 0.00035 0.00075 0.00115 1.86518 A40 1.87906 0.00063 0.00265 -0.00151 0.00115 1.88020 A41 1.93250 -0.00022 -0.00036 -0.00005 -0.00041 1.93208 A42 1.90382 -0.00001 0.00027 -0.00058 -0.00031 1.90351 A43 1.92043 -0.00012 0.00123 -0.00235 -0.00112 1.91931 A44 1.91815 -0.00020 -0.00304 0.00494 0.00189 1.92004 A45 1.90965 -0.00007 -0.00075 -0.00038 -0.00113 1.90852 A46 1.20046 -0.00002 0.00411 0.00298 0.00639 1.20684 A47 1.63046 -0.00002 0.00927 0.00488 0.01367 1.64413 A48 0.49242 -0.00009 0.00232 0.00521 0.00802 0.50044 A49 1.82471 -0.00008 0.00897 -0.04551 -0.03962 1.78509 A50 2.60127 -0.00075 -0.00156 0.00249 0.00302 2.60429 A51 2.12817 -0.00040 0.00201 0.00439 0.00723 2.13540 D1 0.04076 -0.00011 -0.00134 0.00336 0.00173 0.04249 D2 3.02050 -0.00008 0.00456 -0.01276 -0.00822 3.01228 D3 -3.07854 -0.00027 -0.00822 -0.01890 -0.02743 -3.10597 D4 -0.09880 -0.00025 -0.00232 -0.03503 -0.03738 -0.13618 D5 -0.04142 0.00013 0.00088 -0.00298 -0.00180 -0.04322 D6 -3.03150 0.00006 0.00481 0.00373 0.00897 -3.02253 D7 3.07739 0.00032 0.00880 0.01986 0.02786 3.10526 D8 0.08731 0.00025 0.01273 0.02657 0.03864 0.12595 D9 1.44926 -0.00037 0.00350 0.00686 0.01222 1.46148 D10 -1.66592 -0.00059 -0.00526 -0.01959 -0.02223 -1.68816 D11 -0.02434 0.00007 0.00129 -0.00242 -0.00094 -0.02527 D12 3.11277 0.00001 0.00055 -0.00429 -0.00368 3.10909 D13 -2.99739 0.00006 -0.00482 0.01436 0.00967 -2.98772 D14 0.13971 0.00001 -0.00555 0.01249 0.00693 0.14664 D15 -0.85124 -0.00002 0.03548 -0.06699 -0.03153 -0.88277 D16 1.24875 0.00010 0.03844 -0.07083 -0.03242 1.21633 D17 -2.93202 -0.00014 0.03746 -0.07171 -0.03428 -2.96630 D18 2.09817 -0.00002 0.04240 -0.08614 -0.04371 2.05446 D19 -2.08502 0.00009 0.04536 -0.08999 -0.04460 -2.12962 D20 0.01740 -0.00014 0.04438 -0.09086 -0.04646 -0.02906 D21 -0.00105 0.00002 -0.00073 0.00062 -0.00008 -0.00113 D22 3.13286 0.00002 -0.00057 0.00085 -0.00002 3.13284 D23 -3.13764 0.00008 0.00006 0.00270 0.00295 -3.13469 D24 -0.00373 0.00007 0.00022 0.00294 0.00301 -0.00071 D25 0.02606 -0.00009 -0.00007 0.00142 0.00113 0.02718 D26 3.01424 -0.00001 -0.00430 -0.00575 -0.01091 3.00333 D27 -3.10863 -0.00008 -0.00020 0.00121 0.00109 -3.10754 D28 -0.12044 0.00000 -0.00443 -0.00597 -0.01096 -0.13140 D29 1.75814 0.00026 -0.01218 0.01058 -0.00201 1.75613 D30 -0.34339 0.00025 -0.01430 0.01349 -0.00120 -0.34459 D31 -2.37274 0.00009 -0.01550 0.01183 -0.00415 -2.37689 D32 -1.20607 0.00019 -0.00741 0.01868 0.01129 -1.19477 D33 2.97559 0.00018 -0.00954 0.02159 0.01210 2.98769 D34 0.94625 0.00002 -0.01074 0.01993 0.00915 0.95539 D35 -3.02066 -0.00006 -0.01569 0.01226 -0.00411 -3.02478 D36 -0.94665 0.00008 -0.01384 0.01024 -0.00396 -0.95061 D37 1.14170 0.00004 -0.01292 0.01110 -0.00210 1.13960 D38 1.13806 0.00000 -0.01587 0.01203 -0.00424 1.13382 D39 -3.07111 0.00014 -0.01401 0.01001 -0.00408 -3.07520 D40 -0.98277 0.00010 -0.01309 0.01087 -0.00223 -0.98499 D41 -0.90451 -0.00012 -0.01889 0.01360 -0.00582 -0.91032 D42 1.16951 0.00003 -0.01703 0.01158 -0.00566 1.16385 D43 -3.02533 -0.00002 -0.01611 0.01244 -0.00380 -3.02913 D44 -3.12624 0.00016 -0.00700 -0.00475 -0.01056 -3.13680 D45 -0.99225 0.00011 -0.00642 -0.00563 -0.01132 -1.00357 D46 1.04655 0.00019 -0.00538 -0.00397 -0.00866 1.03789 D47 -1.00002 -0.00003 -0.00829 -0.00380 -0.01174 -1.01176 D48 1.13397 -0.00008 -0.00771 -0.00468 -0.01249 1.12148 D49 -3.11041 -0.00001 -0.00667 -0.00302 -0.00984 -3.12025 D50 1.06469 -0.00026 -0.01095 -0.00411 -0.01480 1.04989 D51 -3.08451 -0.00031 -0.01037 -0.00499 -0.01555 -3.10006 D52 -1.04571 -0.00023 -0.00933 -0.00333 -0.01289 -1.05860 D53 -0.16516 0.00014 0.02875 -0.02009 0.00705 -0.15810 D54 1.96037 0.00050 0.03127 -0.01730 0.01312 1.97349 D55 -2.23454 0.00024 0.02815 -0.01849 0.00867 -2.22587 D56 -3.10557 -0.00009 -0.00150 -0.00068 -0.00259 -3.10816 D57 1.04068 -0.00008 -0.00291 -0.00034 -0.00340 1.03727 D58 -0.99593 -0.00001 -0.00361 -0.00070 -0.00442 -1.00035 D59 -1.01214 -0.00023 -0.00093 -0.00153 -0.00254 -1.01468 D60 3.13411 -0.00023 -0.00234 -0.00120 -0.00336 3.13075 D61 1.09750 -0.00016 -0.00303 -0.00156 -0.00437 1.09313 D62 1.07844 -0.00004 -0.00193 -0.00047 -0.00257 1.07587 D63 -1.05850 -0.00004 -0.00334 -0.00014 -0.00339 -1.06189 D64 -3.09511 0.00003 -0.00404 -0.00050 -0.00440 -3.09950 D65 0.20543 0.00014 0.01573 -0.00042 0.01431 0.21974 D66 2.33179 0.00000 0.01634 -0.00073 0.01526 2.34705 D67 -1.91989 0.00004 0.01612 -0.00063 0.01483 -1.90506 D68 1.01327 0.00060 0.01136 0.00174 0.01021 1.02349 D69 1.25820 0.00041 0.00587 0.00903 0.01337 1.27157 D70 0.20236 0.00018 -0.01407 0.00851 -0.00891 0.19345 D71 -2.40172 -0.00016 -0.03078 0.01996 -0.01080 -2.41252 D72 -0.02494 0.00049 -0.00739 -0.00818 -0.01780 -0.04273 D73 0.47360 0.00017 -0.02079 0.00306 -0.01770 0.45590 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.098668 0.001800 NO RMS Displacement 0.020122 0.001200 NO Predicted change in Energy=-5.696561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865346 1.043430 -0.872057 2 7 0 1.788411 1.741460 -0.159103 3 6 0 1.166019 2.266974 0.981324 4 6 0 -0.158811 1.900875 0.927438 5 7 0 -0.334573 1.155868 -0.246682 6 6 0 -1.810972 -0.801252 0.277552 7 6 0 -1.560109 0.416651 -0.637852 8 6 0 -3.249085 -2.876925 0.683525 9 6 0 -2.988038 -1.660785 -0.230869 10 6 0 3.231917 1.716972 -0.448794 11 53 0 2.029527 -1.990289 -0.805925 12 1 0 1.054645 0.501059 -1.780348 13 1 0 1.704415 2.836721 1.719904 14 1 0 -0.966528 2.098274 1.611823 15 1 0 -2.018535 -0.458406 1.302848 16 1 0 -0.891743 -1.403436 0.308333 17 1 0 -1.420488 0.081450 -1.671247 18 1 0 -2.406082 1.115514 -0.617422 19 1 0 -4.065226 -3.498901 0.294400 20 1 0 -2.351595 -3.503075 0.756668 21 1 0 -3.521861 -2.558510 1.699063 22 1 0 -3.901393 -1.048168 -0.303058 23 1 0 -2.760792 -2.016050 -1.247057 24 1 0 3.541083 0.664629 -0.520501 25 1 0 3.446679 2.234562 -1.389032 26 1 0 3.767790 2.209360 0.366069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.359264 0.000000 3 C 2.241090 1.401468 0.000000 4 C 2.241047 2.235545 1.375539 0.000000 5 N 1.357772 2.204008 2.234800 1.401601 0.000000 6 C 3.447772 4.428500 4.332641 3.233184 2.506969 7 C 2.516056 3.632755 3.671131 2.572293 1.483710 8 C 5.892161 6.885918 6.785391 5.695319 5.061925 9 C 4.751050 5.864715 5.844048 4.693785 3.869711 10 C 2.496691 1.472491 2.572096 3.663997 3.616012 11 I 3.250098 3.795058 4.697254 4.789001 3.974925 12 H 1.074706 2.169203 3.279892 3.280863 2.170446 13 H 3.261623 2.176538 1.077024 2.230565 3.293963 14 H 3.261613 3.294417 2.230189 1.076919 2.177507 15 H 3.911840 4.633524 4.203862 3.027492 2.800473 16 H 3.235403 4.158376 4.261363 3.440778 2.677409 17 H 2.605599 3.916535 4.301473 3.413986 2.088772 18 H 3.282115 4.265634 4.079430 2.837888 2.104810 19 H 6.804699 7.869695 7.815568 6.694654 5.989775 20 H 5.802771 6.744140 6.761475 5.834392 5.175020 21 H 6.231550 7.081067 6.765845 5.638406 5.267003 22 H 5.236444 6.338503 6.190191 4.921168 4.193227 23 H 4.759193 5.999814 6.223329 5.180833 4.116837 24 H 2.725187 2.088548 3.234798 4.161015 3.916249 25 H 2.889522 2.122670 3.289536 4.298481 4.094681 26 H 3.364005 2.100638 2.674149 3.978505 4.279567 6 7 8 9 10 6 C 0.000000 7 C 1.544080 0.000000 8 C 2.557617 3.930181 0.000000 9 C 1.543624 2.553499 1.543781 0.000000 10 C 5.683288 4.968913 8.024303 7.081284 0.000000 11 I 4.163792 4.325170 5.555928 5.061149 3.913703 12 H 3.760682 2.854708 6.000295 4.839188 2.827012 13 H 5.260529 4.698177 7.632627 6.786176 2.879297 14 H 3.301608 2.870755 5.551973 4.648929 4.692385 15 H 1.100845 2.177658 2.783353 2.176682 5.947081 16 H 1.099343 2.157474 2.805174 2.179775 5.226353 17 H 2.174731 1.095335 4.200083 2.750870 5.080768 18 H 2.197527 1.097496 4.282837 2.862854 5.672497 19 H 3.515573 4.740912 1.097432 2.194290 9.000331 20 H 2.796725 4.235018 1.096768 2.185022 7.738064 21 H 2.834747 4.261599 1.098687 2.194429 8.276869 22 H 2.183560 2.781976 2.177890 1.102147 7.651886 23 H 2.168484 2.780432 2.169489 1.100224 7.105297 24 H 5.606263 5.108564 7.752333 6.936920 1.099159 25 H 6.295758 5.379312 8.675025 7.610562 1.094564 26 H 6.339890 5.710357 8.672233 7.808686 1.092523 11 12 13 14 15 11 I 0.000000 12 H 2.847229 0.000000 13 H 5.457612 4.257849 0.000000 14 H 5.615888 4.259467 2.773251 0.000000 15 H 4.814603 4.457702 4.989203 2.781869 0.000000 16 H 3.181161 3.431926 5.168317 3.737199 1.775332 17 H 4.116247 2.512819 5.371818 3.879717 3.081290 18 H 5.418134 3.702240 5.032080 2.829782 2.512938 19 H 6.374374 6.820362 8.686824 6.531913 3.801384 20 H 4.891263 5.837123 7.587624 5.833078 3.111149 21 H 6.116842 6.512424 7.511518 5.312529 2.612932 22 H 6.026299 5.398593 7.114057 4.709596 2.543995 23 H 4.810657 4.601934 7.231204 5.321676 3.078834 24 H 3.068364 2.792193 3.620876 5.188516 5.957782 25 H 4.494185 2.979931 3.614355 5.338549 6.660845 26 H 4.693845 3.858310 2.546364 4.896735 6.440193 16 17 18 19 20 16 H 0.000000 17 H 2.530453 0.000000 18 H 3.081453 1.775170 0.000000 19 H 3.802914 4.865934 4.987685 0.000000 20 H 2.596277 4.428379 4.818968 1.774891 0.000000 21 H 3.191527 4.769082 4.484364 1.775573 1.774777 22 H 3.091603 3.050060 2.648830 2.527823 3.090543 23 H 2.507564 2.525046 3.213869 2.505291 2.528556 24 H 4.961230 5.126548 5.965019 8.709476 7.329705 25 H 5.910836 5.329620 6.008532 9.598711 8.434719 26 H 5.896345 5.966313 6.346688 9.692549 8.380415 21 22 23 24 25 21 H 0.000000 22 H 2.536467 0.000000 23 H 3.090812 1.768870 0.000000 24 H 8.074668 7.640118 6.886766 0.000000 25 H 9.003911 8.120950 7.524663 1.796649 0.000000 26 H 8.811837 8.359162 7.942207 1.795437 1.784412 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798630 1.332725 0.779438 2 7 0 -1.789303 1.898895 0.040779 3 6 0 -1.212817 2.813745 -0.850751 4 6 0 0.142265 2.814013 -0.614404 5 7 0 0.381680 1.900049 0.420891 6 6 0 2.433667 0.579828 -0.154656 7 6 0 1.711949 1.448522 0.898281 8 6 0 4.469979 -0.888238 -0.644165 9 6 0 3.739299 -0.023701 0.405569 10 6 0 -3.183057 1.423855 0.044815 11 53 0 -0.976130 -1.807119 -0.040937 12 1 0 -0.930970 0.570264 1.525180 13 1 0 -1.798103 3.368641 -1.564551 14 1 0 0.934012 3.368963 -1.088664 15 1 0 2.658429 1.186464 -1.045349 16 1 0 1.750535 -0.224044 -0.463970 17 1 0 1.548035 0.865459 1.810930 18 1 0 2.303331 2.334801 1.161478 19 1 0 5.378387 -1.339270 -0.224971 20 1 0 3.820057 -1.699240 -0.994561 21 1 0 4.762459 -0.289187 -1.517495 22 1 0 4.408410 0.779092 0.755629 23 1 0 3.500854 -0.645211 1.281561 24 1 0 -3.167364 0.338884 -0.130521 25 1 0 -3.662888 1.640520 1.004444 26 1 0 -3.732838 1.924041 -0.755911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5823656 0.4779962 0.2797682 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.8282401291 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15703. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710352640 A.U. after 12 cycles Convg = 0.4011D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3469 LenP2D= 15703. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000683049 -0.000257402 -0.000512490 2 7 -0.000215284 0.000523798 0.000242966 3 6 -0.000194070 -0.000089822 -0.000089925 4 6 0.000186893 -0.000169506 -0.000011356 5 7 -0.000792596 -0.000135310 0.000172788 6 6 0.000912835 -0.000013112 0.000010550 7 6 -0.000146475 0.000058883 0.000440514 8 6 0.000038816 0.000609501 -0.000222478 9 6 0.000127789 -0.000299911 0.000245271 10 6 0.000217801 -0.000279947 0.000180090 11 53 -0.000185992 0.000370010 0.000170286 12 1 0.000163763 -0.000135471 -0.000584186 13 1 -0.000052003 0.000001373 0.000066346 14 1 0.000058186 0.000112647 0.000054291 15 1 -0.000011418 0.000080849 -0.000009896 16 1 -0.000939549 -0.000228497 -0.000181447 17 1 0.000091925 -0.000066042 0.000072185 18 1 -0.000084637 0.000011778 0.000010698 19 1 -0.000111245 0.000120325 -0.000033820 20 1 0.000149755 -0.000271711 -0.000009377 21 1 -0.000036890 0.000017119 0.000031211 22 1 -0.000076155 -0.000042922 -0.000049550 23 1 -0.000006728 -0.000016845 0.000019916 24 1 0.000198348 0.000002701 -0.000081892 25 1 -0.000073133 -0.000017624 0.000087522 26 1 0.000097017 0.000115137 -0.000018216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000939549 RMS 0.000267998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000908775 RMS 0.000169906 Search for a local minimum. Step number 47 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 40 41 44 45 46 47 DE= -9.70D-05 DEPred=-5.70D-05 R= 1.70D+00 SS= 1.41D+00 RLast= 2.21D-01 DXNew= 8.0793D-01 6.6393D-01 Trust test= 1.70D+00 RLast= 2.21D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00010 0.00084 0.00114 0.00205 0.00295 Eigenvalues --- 0.00511 0.00709 0.00890 0.00955 0.01221 Eigenvalues --- 0.01237 0.01819 0.02266 0.02499 0.02668 Eigenvalues --- 0.03485 0.03899 0.04561 0.04650 0.04999 Eigenvalues --- 0.05144 0.05464 0.05708 0.05851 0.06560 Eigenvalues --- 0.07091 0.07541 0.07711 0.08187 0.08442 Eigenvalues --- 0.09386 0.10019 0.11483 0.12190 0.12418 Eigenvalues --- 0.15132 0.15858 0.16004 0.16146 0.16219 Eigenvalues --- 0.16789 0.16808 0.18396 0.19339 0.23512 Eigenvalues --- 0.25640 0.26611 0.27242 0.27915 0.28419 Eigenvalues --- 0.32842 0.33437 0.34014 0.35597 0.36856 Eigenvalues --- 0.37057 0.37131 0.37196 0.37211 0.37227 Eigenvalues --- 0.37234 0.37236 0.37240 0.37281 0.37318 Eigenvalues --- 0.37480 0.37747 0.38654 0.40696 0.47138 Eigenvalues --- 0.49032 0.57055 Eigenvalue 1 is 9.52D-05 Eigenvector: R28 R27 R26 A49 D20 1 -0.43858 -0.38768 0.34572 -0.27871 -0.22070 D19 D18 D17 D9 D16 1 -0.21545 -0.21207 -0.16416 0.16036 -0.15891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.72756133D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68727 0.29086 1.46740 -2.08690 0.64137 Iteration 1 RMS(Cart)= 0.01555616 RMS(Int)= 0.00070880 Iteration 2 RMS(Cart)= 0.00019921 RMS(Int)= 0.00068994 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00068994 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.56864 0.00052 -0.00004 0.00165 0.00140 2.57004 R2 2.56582 0.00091 0.00164 0.00149 0.00174 2.56756 R3 2.03090 0.00034 0.00119 0.00023 -0.00011 2.03079 R4 2.64839 0.00001 -0.00007 -0.00013 -0.00007 2.64832 R5 2.78261 0.00039 0.00032 -0.00067 -0.00036 2.78225 R6 2.59939 -0.00024 0.00045 -0.00034 0.00041 2.59980 R7 2.03528 0.00002 -0.00001 -0.00006 -0.00006 2.03522 R8 2.64864 -0.00005 -0.00116 0.00032 -0.00080 2.64785 R9 2.03508 0.00001 0.00005 -0.00008 -0.00003 2.03506 R10 2.80381 -0.00019 -0.00027 -0.00119 -0.00113 2.80268 R11 2.91789 -0.00023 -0.00082 0.00032 -0.00021 2.91768 R12 2.91703 -0.00013 -0.00048 -0.00013 -0.00017 2.91686 R13 2.08029 0.00002 -0.00003 -0.00023 -0.00026 2.08004 R14 2.07746 -0.00066 -0.00111 -0.00200 -0.00173 2.07573 R15 2.06988 -0.00004 -0.00020 -0.00011 -0.00031 2.06958 R16 2.07397 0.00007 0.00019 0.00001 0.00020 2.07417 R17 2.91732 -0.00052 -0.00036 -0.00060 -0.00072 2.91661 R18 2.07385 0.00002 -0.00020 0.00000 -0.00020 2.07365 R19 2.07259 0.00024 0.00007 0.00036 0.00025 2.07285 R20 2.07622 0.00004 0.00001 0.00006 0.00007 2.07628 R21 2.08276 0.00004 -0.00009 -0.00031 -0.00040 2.08236 R22 2.07912 -0.00001 0.00005 -0.00003 0.00002 2.07914 R23 2.07711 0.00005 -0.00051 0.00083 0.00032 2.07743 R24 2.06843 -0.00009 -0.00002 -0.00020 -0.00022 2.06820 R25 2.06457 0.00008 -0.00002 -0.00008 -0.00009 2.06448 R26 5.38048 -0.00017 -0.02188 0.03705 0.01419 5.39467 R27 6.01152 0.00007 -0.00414 -0.01694 -0.01962 5.99190 R28 9.24315 -0.00002 0.00428 -0.03022 -0.02635 9.21679 A1 1.89234 -0.00033 -0.00060 -0.00043 -0.00033 1.89201 A2 2.19302 0.00040 0.00153 -0.00274 0.00088 2.19390 A3 2.19780 -0.00007 -0.00124 0.00311 -0.00065 2.19715 A4 1.89420 0.00001 0.00015 0.00020 -0.00004 1.89415 A5 2.15795 0.00016 -0.00156 -0.00302 -0.00414 2.15381 A6 2.21641 -0.00017 0.00240 -0.00043 0.00238 2.21878 A7 1.87135 0.00021 0.00015 -0.00017 -0.00010 1.87125 A8 2.13458 -0.00002 0.00086 0.00068 0.00158 2.13616 A9 2.27723 -0.00019 -0.00099 -0.00053 -0.00149 2.27574 A10 1.87032 0.00015 -0.00003 0.00104 0.00085 1.87117 A11 2.27666 -0.00020 -0.00149 -0.00094 -0.00235 2.27431 A12 2.13618 0.00005 0.00151 -0.00009 0.00151 2.13768 A13 1.89550 -0.00004 0.00029 -0.00071 -0.00040 1.89511 A14 2.17399 0.00024 -0.00035 0.00209 0.00082 2.17481 A15 2.20094 -0.00021 0.00054 -0.00227 -0.00074 2.20019 A16 1.94746 -0.00017 -0.00049 0.00159 0.00155 1.94901 A17 1.91468 -0.00004 -0.00014 0.00044 -0.00044 1.91423 A18 1.88894 0.00018 0.00225 -0.00029 0.00249 1.89143 A19 1.91390 0.00006 0.00046 -0.00139 -0.00095 1.91295 A20 1.91964 0.00003 -0.00183 -0.00079 -0.00297 1.91667 A21 1.87777 -0.00006 -0.00024 0.00040 0.00032 1.87809 A22 1.95074 0.00011 0.00083 -0.00143 -0.00100 1.94975 A23 1.87121 -0.00012 0.00013 -0.00066 -0.00004 1.87116 A24 1.89076 0.00007 -0.00056 0.00235 0.00156 1.89232 A25 1.91628 -0.00001 0.00135 -0.00150 -0.00022 1.91607 A26 1.94550 -0.00012 -0.00178 0.00047 -0.00103 1.94447 A27 1.88671 0.00006 0.00005 0.00084 0.00084 1.88755 A28 1.94143 -0.00012 0.00003 -0.00102 -0.00083 1.94060 A29 1.92929 0.00003 0.00054 -0.00006 0.00139 1.93069 A30 1.94031 0.00000 0.00050 0.00025 0.00017 1.94047 A31 1.88456 0.00008 -0.00004 0.00002 -0.00040 1.88416 A32 1.88321 0.00000 0.00033 -0.00049 -0.00007 1.88314 A33 1.88281 0.00000 -0.00143 0.00136 -0.00030 1.88251 A34 1.95250 0.00001 -0.00008 -0.00122 -0.00116 1.95134 A35 1.92195 0.00004 0.00043 0.00117 0.00152 1.92347 A36 1.90341 0.00002 -0.00075 0.00129 0.00054 1.90395 A37 1.91403 -0.00009 0.00040 -0.00069 -0.00061 1.91342 A38 1.90458 0.00003 0.00017 -0.00091 -0.00050 1.90408 A39 1.86518 -0.00001 -0.00019 0.00043 0.00026 1.86544 A40 1.88020 0.00035 0.00175 -0.00109 0.00066 1.88087 A41 1.93208 -0.00021 -0.00044 -0.00069 -0.00114 1.93095 A42 1.90351 0.00008 0.00077 0.00033 0.00109 1.90460 A43 1.91931 -0.00008 0.00076 -0.00196 -0.00120 1.91812 A44 1.92004 -0.00007 -0.00206 0.00431 0.00224 1.92228 A45 1.90852 -0.00006 -0.00076 -0.00082 -0.00159 1.90693 A46 1.20684 0.00039 0.00175 0.01369 0.01498 1.22183 A47 1.64413 0.00028 0.00166 0.01223 0.01359 1.65772 A48 0.50044 -0.00006 -0.00151 0.00245 0.00139 0.50184 A49 1.78509 -0.00041 0.01846 -0.03429 -0.01848 1.76661 A50 2.60429 -0.00021 -0.00780 -0.00892 -0.01498 2.58931 A51 2.13540 -0.00024 -0.00378 -0.00159 -0.00498 2.13042 D1 0.04249 -0.00004 -0.00076 0.00147 0.00049 0.04298 D2 3.01228 -0.00006 0.00804 -0.01740 -0.00936 3.00292 D3 -3.10597 -0.00001 -0.00112 -0.00752 -0.00881 -3.11478 D4 -0.13618 -0.00003 0.00768 -0.02639 -0.01866 -0.15484 D5 -0.04322 0.00004 0.00063 -0.00118 -0.00034 -0.04356 D6 -3.02253 0.00009 -0.00331 0.00474 0.00178 -3.02075 D7 3.10526 0.00001 0.00176 0.00787 0.00899 3.11424 D8 0.12595 0.00006 -0.00218 0.01380 0.01110 0.13705 D9 1.46148 0.00031 0.00438 0.01255 0.01836 1.47984 D10 -1.68816 0.00034 0.00344 0.00199 0.00746 -1.68069 D11 -0.02527 0.00001 0.00057 -0.00118 -0.00046 -0.02574 D12 3.10909 0.00001 0.00260 -0.00438 -0.00175 3.10734 D13 -2.98772 -0.00001 -0.00828 0.01883 0.01069 -2.97703 D14 0.14664 -0.00002 -0.00625 0.01563 0.00941 0.15605 D15 -0.88277 0.00004 0.02853 -0.05431 -0.02579 -0.90856 D16 1.21633 0.00003 0.03030 -0.05780 -0.02751 1.18882 D17 -2.96630 -0.00012 0.02958 -0.05904 -0.02948 -2.99577 D18 2.05446 0.00005 0.03880 -0.07678 -0.03796 2.01650 D19 -2.12962 0.00004 0.04058 -0.08026 -0.03968 -2.16930 D20 -0.02906 -0.00011 0.03985 -0.08150 -0.04165 -0.07071 D21 -0.00113 0.00000 -0.00021 0.00043 0.00024 -0.00089 D22 3.13284 0.00001 -0.00005 0.00184 0.00156 3.13441 D23 -3.13469 0.00001 -0.00249 0.00398 0.00164 -3.13305 D24 -0.00071 0.00001 -0.00233 0.00538 0.00297 0.00225 D25 0.02718 -0.00002 -0.00024 0.00047 0.00006 0.02725 D26 3.00333 -0.00002 0.00378 -0.00506 -0.00190 3.00142 D27 -3.10754 -0.00003 -0.00038 -0.00080 -0.00112 -3.10866 D28 -0.13140 -0.00003 0.00365 -0.00632 -0.00308 -0.13448 D29 1.75613 0.00006 -0.00068 0.02027 0.01923 1.77536 D30 -0.34459 0.00008 -0.00293 0.02339 0.02012 -0.32447 D31 -2.37689 0.00003 -0.00277 0.02155 0.01836 -2.35853 D32 -1.19477 0.00010 -0.00531 0.02698 0.02164 -1.17313 D33 2.98769 0.00011 -0.00757 0.03009 0.02253 3.01022 D34 0.95539 0.00007 -0.00741 0.02826 0.02077 0.97617 D35 -3.02478 0.00005 -0.01292 0.00196 -0.01160 -3.03638 D36 -0.95061 -0.00003 -0.01133 -0.00075 -0.01242 -0.96303 D37 1.13960 -0.00003 -0.01151 -0.00039 -0.01217 1.12743 D38 1.13382 0.00012 -0.01308 0.00235 -0.01112 1.12269 D39 -3.07520 0.00004 -0.01150 -0.00036 -0.01195 -3.08714 D40 -0.98499 0.00003 -0.01167 0.00000 -0.01170 -0.99669 D41 -0.91032 0.00011 -0.01400 0.00179 -0.01268 -0.92300 D42 1.16385 0.00003 -0.01242 -0.00092 -0.01350 1.15034 D43 -3.02913 0.00002 -0.01259 -0.00056 -0.01325 -3.04238 D44 -3.13680 0.00017 -0.00528 -0.01211 -0.01644 3.12994 D45 -1.00357 0.00010 -0.00453 -0.01300 -0.01695 -1.02052 D46 1.03789 0.00012 -0.00495 -0.01105 -0.01544 1.02245 D47 -1.01176 0.00005 -0.00546 -0.01144 -0.01663 -1.02838 D48 1.12148 -0.00003 -0.00471 -0.01233 -0.01714 1.10434 D49 -3.12025 0.00000 -0.00513 -0.01038 -0.01563 -3.13588 D50 1.04989 0.00003 -0.00656 -0.01226 -0.01859 1.03130 D51 -3.10006 -0.00004 -0.00580 -0.01315 -0.01910 -3.11916 D52 -1.05860 -0.00002 -0.00622 -0.01120 -0.01759 -1.07620 D53 -0.15810 0.00015 0.01352 -0.00014 0.01201 -0.14609 D54 1.97349 0.00008 0.01319 0.00115 0.01367 1.98716 D55 -2.22587 0.00013 0.01257 -0.00073 0.01102 -2.21485 D56 -3.10816 -0.00008 -0.00608 -0.01456 -0.02099 -3.12915 D57 1.03727 -0.00008 -0.00685 -0.01474 -0.02170 1.01557 D58 -1.00035 -0.00003 -0.00695 -0.01434 -0.02139 -1.02173 D59 -1.01468 -0.00003 -0.00575 -0.01525 -0.02111 -1.03578 D60 3.13075 -0.00003 -0.00652 -0.01543 -0.02182 3.10893 D61 1.09313 0.00002 -0.00662 -0.01503 -0.02150 1.07163 D62 1.07587 -0.00001 -0.00686 -0.01342 -0.02045 1.05541 D63 -1.06189 0.00000 -0.00763 -0.01360 -0.02117 -1.08305 D64 -3.09950 0.00004 -0.00773 -0.01320 -0.02085 -3.12035 D65 0.21974 0.00001 0.01227 0.02249 0.03388 0.25362 D66 2.34705 -0.00006 0.01261 0.02120 0.03346 2.38051 D67 -1.90506 -0.00001 0.01223 0.02135 0.03301 -1.87205 D68 1.02349 -0.00011 0.00275 -0.00864 -0.00831 1.01518 D69 1.27157 -0.00003 -0.00082 -0.00135 -0.00343 1.26814 D70 0.19345 -0.00026 0.00051 -0.00159 -0.00394 0.18951 D71 -2.41252 -0.00003 -0.00704 0.01230 0.00531 -2.40722 D72 -0.04273 -0.00024 -0.00410 -0.03077 -0.03676 -0.07949 D73 0.45590 0.00007 -0.00999 -0.01469 -0.02455 0.43135 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.065205 0.001800 NO RMS Displacement 0.015593 0.001200 NO Predicted change in Energy=-3.607488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869958 1.051070 -0.878469 2 7 0 1.789141 1.747687 -0.157746 3 6 0 1.162742 2.259646 0.986602 4 6 0 -0.160445 1.887672 0.927357 5 7 0 -0.331988 1.152580 -0.253117 6 6 0 -1.812130 -0.798879 0.274821 7 6 0 -1.553194 0.410282 -0.649693 8 6 0 -3.245240 -2.875008 0.687341 9 6 0 -2.994199 -1.656111 -0.225543 10 6 0 3.233252 1.719921 -0.443139 11 53 0 2.011361 -1.980525 -0.809219 12 1 0 1.060478 0.524024 -1.795418 13 1 0 1.696227 2.824232 1.732623 14 1 0 -0.968765 2.077196 1.613231 15 1 0 -2.018172 -0.446453 1.297024 16 1 0 -0.899168 -1.408563 0.311279 17 1 0 -1.402915 0.065073 -1.678115 18 1 0 -2.400493 1.107978 -0.643621 19 1 0 -4.079016 -3.483899 0.315598 20 1 0 -2.354409 -3.513386 0.733058 21 1 0 -3.487356 -2.560501 1.711868 22 1 0 -3.908864 -1.044606 -0.286488 23 1 0 -2.776963 -2.008533 -1.244916 24 1 0 3.545807 0.666985 -0.489608 25 1 0 3.447770 2.214572 -1.395564 26 1 0 3.766582 2.235546 0.358853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360005 0.000000 3 C 2.241622 1.401432 0.000000 4 C 2.241124 2.235605 1.375754 0.000000 5 N 1.358693 2.205094 2.235334 1.401180 0.000000 6 C 3.456297 4.431847 4.325631 3.220470 2.505540 7 C 2.516866 3.633437 3.670684 2.570898 1.483113 8 C 5.899212 6.886833 6.773813 5.679497 5.058948 9 C 4.763072 5.871182 5.838032 4.681638 3.869996 10 C 2.494400 1.472303 2.573416 3.663820 3.615097 11 I 3.240087 3.791222 4.682326 4.763967 3.951820 12 H 1.074649 2.170315 3.280621 3.280806 2.170884 13 H 3.262609 2.177401 1.076991 2.229984 3.294122 14 H 3.262270 3.294083 2.229188 1.076905 2.177993 15 H 3.913649 4.628849 4.187787 3.005985 2.793396 16 H 3.255012 4.172398 4.261842 3.433719 2.683224 17 H 2.603379 3.915602 4.301101 3.413808 2.088104 18 H 3.279366 4.265951 4.084191 2.844945 2.105515 19 H 6.817924 7.875838 7.804780 6.677067 5.988372 20 H 5.816169 6.755844 6.764801 5.832894 5.180151 21 H 6.224105 7.063806 6.736709 5.609816 5.253997 22 H 5.251614 6.346711 6.185470 4.911448 4.197950 23 H 4.774462 6.011691 6.222404 5.171590 4.117548 24 H 2.731098 2.089000 3.224090 4.151405 3.915230 25 H 2.875106 2.121609 3.301227 4.303724 4.088959 26 H 3.365171 2.101227 2.678550 3.983184 4.283177 6 7 8 9 10 6 C 0.000000 7 C 1.543970 0.000000 8 C 2.556225 3.929861 0.000000 9 C 1.543534 2.554678 1.543402 0.000000 10 C 5.684690 4.966678 8.022606 7.087037 0.000000 11 I 4.146145 4.295050 5.538198 5.049907 3.914120 12 H 3.779926 2.856029 6.021355 4.863939 2.824850 13 H 5.249828 4.696948 7.615251 6.775543 2.883728 14 H 3.282441 2.870712 5.528466 4.628288 4.691828 15 H 1.100708 2.177133 2.788420 2.175801 5.941280 16 H 1.098427 2.158567 2.792120 2.176836 5.237696 17 H 2.174357 1.095173 4.199240 2.757648 5.075208 18 H 2.196773 1.097603 4.283600 2.857877 5.670428 19 H 3.514223 4.740908 1.097326 2.193279 9.006925 20 H 2.805814 4.236640 1.096903 2.185800 7.745508 21 H 2.823968 4.259519 1.098722 2.194240 8.254250 22 H 2.184432 2.792454 2.176950 1.101937 7.660090 23 H 2.168816 2.775350 2.168796 1.100234 7.118069 24 H 5.607192 5.107967 7.749144 6.945371 1.099329 25 H 6.287895 5.368559 8.662488 7.605926 1.094446 26 H 6.351129 5.713911 8.682817 7.822703 1.092475 11 12 13 14 15 11 I 0.000000 12 H 2.854739 0.000000 13 H 5.444810 4.259366 0.000000 14 H 5.586995 4.260171 2.770289 0.000000 15 H 4.798622 4.470247 4.968289 2.751372 0.000000 16 H 3.170779 3.466018 5.164576 3.721618 1.774688 17 H 4.073909 2.508526 5.371292 3.882021 3.080853 18 H 5.388017 3.694043 5.037378 2.842993 2.515657 19 H 6.373228 6.850857 8.669135 6.502560 3.799520 20 H 4.877317 5.861341 7.587633 5.826604 3.136429 21 H 6.076853 6.519060 7.474310 5.278377 2.607641 22 H 6.016499 5.425111 7.103644 4.690284 2.537718 23 H 4.808187 4.630642 7.227087 5.303939 3.078525 24 H 3.076684 2.811127 3.607349 5.176098 5.948921 25 H 4.472797 2.952456 3.636638 5.345793 6.648881 26 H 4.713857 3.859170 2.553461 4.901230 6.444895 16 17 18 19 20 16 H 0.000000 17 H 2.526470 0.000000 18 H 3.082010 1.775666 0.000000 19 H 3.797166 4.871510 4.982256 0.000000 20 H 2.593434 4.418650 4.822279 1.774658 0.000000 21 H 3.160273 4.767653 4.493032 1.775470 1.774719 22 H 3.089993 3.073726 2.652611 2.518256 3.090418 23 H 2.511537 2.524977 3.196236 2.511424 2.521015 24 H 4.970626 5.124909 5.964619 8.718722 7.333686 25 H 5.910693 5.313128 5.999346 9.594434 8.426495 26 H 5.920391 5.965224 6.348951 9.709137 8.405759 21 22 23 24 25 21 H 0.000000 22 H 2.543430 0.000000 23 H 3.090614 1.768882 0.000000 24 H 8.045405 7.651335 6.906975 0.000000 25 H 8.975156 8.122337 7.523604 1.795938 0.000000 26 H 8.800701 8.371878 7.962554 1.796945 1.783272 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.828507 1.320431 0.784535 2 7 0 -1.820318 1.877356 0.039045 3 6 0 -1.245830 2.790468 -0.855495 4 6 0 0.108530 2.799854 -0.614002 5 7 0 0.350362 1.893417 0.426764 6 6 0 2.421300 0.607038 -0.151315 7 6 0 1.681860 1.452085 0.908387 8 6 0 4.472352 -0.835047 -0.649172 9 6 0 3.738772 0.023935 0.402540 10 6 0 -3.207090 1.382854 0.035885 11 53 0 -0.945187 -1.810617 -0.040749 12 1 0 -0.959162 0.566840 1.539453 13 1 0 -1.830070 3.337802 -1.575910 14 1 0 0.897027 3.358694 -1.089077 15 1 0 2.634571 1.226046 -1.036133 16 1 0 1.757429 -0.208536 -0.468581 17 1 0 1.518030 0.853979 1.811068 18 1 0 2.261772 2.341082 1.187883 19 1 0 5.400576 -1.254578 -0.241107 20 1 0 3.839467 -1.669094 -0.976313 21 1 0 4.731740 -0.240797 -1.536176 22 1 0 4.400570 0.836110 0.744094 23 1 0 3.515322 -0.597554 1.282503 24 1 0 -3.177609 0.302769 -0.166770 25 1 0 -3.684621 1.567490 1.003193 26 1 0 -3.768761 1.897304 -0.747293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5848847 0.4801941 0.2813022 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 593.0782314493 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15702. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710399533 A.U. after 12 cycles Convg = 0.3106D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3470 LenP2D= 15702. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098156 -0.000113487 0.000010447 2 7 -0.000451249 -0.000055009 -0.000422919 3 6 -0.000444888 -0.000313438 -0.000017080 4 6 0.000568229 0.000162663 0.000241007 5 7 -0.000077715 0.000111546 -0.000158673 6 6 0.000254613 -0.000075595 -0.000013959 7 6 -0.000306503 -0.000206606 0.000417573 8 6 -0.000044725 0.000303046 -0.000120349 9 6 0.000191194 -0.000227442 0.000178418 10 6 0.000365026 -0.000038103 0.000338392 11 53 -0.000047423 0.000314108 0.000176667 12 1 0.000188138 -0.000070733 -0.000368710 13 1 0.000087299 0.000016629 -0.000011850 14 1 -0.000031117 0.000005178 -0.000016608 15 1 -0.000024218 0.000063425 0.000095178 16 1 -0.000321509 -0.000075692 -0.000230519 17 1 0.000099444 -0.000083994 -0.000009042 18 1 -0.000020619 0.000035105 0.000015337 19 1 -0.000173113 0.000000303 -0.000034238 20 1 0.000149266 -0.000082380 0.000006154 21 1 -0.000084588 0.000037155 0.000005408 22 1 -0.000067205 0.000144520 -0.000083135 23 1 -0.000040598 -0.000006908 -0.000012857 24 1 0.000104910 0.000112987 -0.000076570 25 1 -0.000043903 -0.000042097 0.000003394 26 1 0.000073097 0.000084819 0.000088535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568229 RMS 0.000185513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000613051 RMS 0.000140527 Search for a local minimum. Step number 48 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 40 41 44 45 46 47 48 DE= -4.69D-05 DEPred=-3.61D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.1166D+00 4.9491D-01 Trust test= 1.30D+00 RLast= 1.65D-01 DXMaxT set to 6.64D-01 ITU= 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00013 0.00066 0.00118 0.00244 0.00290 Eigenvalues --- 0.00501 0.00698 0.00903 0.00955 0.01203 Eigenvalues --- 0.01270 0.01827 0.02241 0.02504 0.02723 Eigenvalues --- 0.03488 0.03870 0.04545 0.04648 0.04983 Eigenvalues --- 0.05155 0.05478 0.05666 0.05832 0.06499 Eigenvalues --- 0.07029 0.07544 0.07765 0.08168 0.08419 Eigenvalues --- 0.09359 0.10029 0.11454 0.12178 0.12420 Eigenvalues --- 0.15346 0.15851 0.16017 0.16166 0.16280 Eigenvalues --- 0.16765 0.16877 0.18635 0.19312 0.23838 Eigenvalues --- 0.25624 0.26689 0.27351 0.27785 0.28312 Eigenvalues --- 0.32948 0.33577 0.34054 0.35525 0.36837 Eigenvalues --- 0.37058 0.37125 0.37196 0.37215 0.37226 Eigenvalues --- 0.37233 0.37239 0.37257 0.37290 0.37325 Eigenvalues --- 0.37458 0.37936 0.38747 0.40991 0.46811 Eigenvalues --- 0.49576 0.57519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.15534639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59659 -0.54472 0.26929 1.58390 -1.90506 Iteration 1 RMS(Cart)= 0.05709082 RMS(Int)= 0.00233576 Iteration 2 RMS(Cart)= 0.00239370 RMS(Int)= 0.00137145 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00137144 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137144 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57004 0.00009 0.00169 -0.00005 0.00237 2.57241 R2 2.56756 0.00034 0.00440 -0.00066 0.00627 2.57383 R3 2.03079 0.00016 -0.00345 -0.00082 -0.00134 2.02946 R4 2.64832 -0.00004 -0.00046 -0.00002 -0.00085 2.64747 R5 2.78225 0.00040 -0.00211 -0.00004 -0.00215 2.78010 R6 2.59980 -0.00053 -0.00105 -0.00101 -0.00303 2.59677 R7 2.03522 0.00004 -0.00010 0.00008 -0.00003 2.03519 R8 2.64785 0.00010 -0.00146 0.00074 -0.00093 2.64692 R9 2.03506 0.00002 -0.00015 -0.00002 -0.00017 2.03489 R10 2.80268 0.00014 -0.00245 0.00130 -0.00224 2.80044 R11 2.91768 -0.00025 -0.00096 0.00022 -0.00075 2.91694 R12 2.91686 -0.00013 -0.00155 -0.00003 -0.00219 2.91467 R13 2.08004 0.00011 0.00002 0.00021 0.00023 2.08027 R14 2.07573 -0.00029 -0.00332 0.00027 -0.00473 2.07100 R15 2.06958 0.00004 -0.00018 0.00011 -0.00007 2.06951 R16 2.07417 0.00004 0.00045 0.00013 0.00058 2.07475 R17 2.91661 -0.00029 -0.00031 -0.00015 -0.00068 2.91592 R18 2.07365 0.00014 -0.00029 0.00045 0.00016 2.07380 R19 2.07285 0.00023 -0.00012 0.00056 0.00066 2.07350 R20 2.07628 0.00003 0.00011 0.00008 0.00019 2.07647 R21 2.08236 0.00013 -0.00020 0.00025 0.00004 2.08240 R22 2.07914 0.00000 0.00005 0.00004 0.00009 2.07923 R23 2.07743 -0.00009 0.00049 -0.00010 0.00039 2.07782 R24 2.06820 -0.00002 -0.00005 0.00003 -0.00002 2.06819 R25 2.06448 0.00014 -0.00038 0.00035 -0.00003 2.06445 R26 5.39467 -0.00012 0.15239 0.02721 0.18059 5.57527 R27 5.99190 -0.00001 -0.15046 -0.01143 -0.16390 5.82800 R28 9.21679 0.00010 -0.15502 -0.00116 -0.15570 9.06110 A1 1.89201 -0.00020 -0.00103 0.00060 -0.00266 1.88934 A2 2.19390 0.00009 0.00152 -0.00018 -0.00494 2.18897 A3 2.19715 0.00011 0.00152 -0.00058 0.00443 2.20158 A4 1.89415 0.00000 -0.00052 -0.00068 0.00005 1.89421 A5 2.15381 0.00061 -0.00418 0.00144 -0.00387 2.14994 A6 2.21878 -0.00061 0.00075 -0.00251 -0.00284 2.21594 A7 1.87125 0.00021 0.00092 0.00045 0.00138 1.87263 A8 2.13616 -0.00018 0.00042 -0.00105 -0.00064 2.13552 A9 2.27574 -0.00002 -0.00133 0.00061 -0.00072 2.27501 A10 1.87117 0.00001 0.00106 -0.00001 0.00121 1.87238 A11 2.27431 0.00002 -0.00227 0.00052 -0.00182 2.27249 A12 2.13768 -0.00003 0.00121 -0.00052 0.00061 2.13829 A13 1.89511 -0.00001 -0.00089 -0.00055 -0.00084 1.89426 A14 2.17481 0.00011 0.00287 0.00020 0.00489 2.17970 A15 2.20019 -0.00010 -0.00341 0.00029 -0.00549 2.19470 A16 1.94901 -0.00017 0.00188 -0.00054 0.00017 1.94919 A17 1.91423 0.00002 0.00178 0.00059 0.00380 1.91803 A18 1.89143 0.00000 -0.00402 -0.00156 -0.00633 1.88510 A19 1.91295 0.00006 0.00026 0.00018 0.00026 1.91320 A20 1.91667 0.00015 0.00018 0.00019 0.00170 1.91836 A21 1.87809 -0.00005 -0.00020 0.00118 0.00037 1.87845 A22 1.94975 0.00023 -0.00283 0.00232 -0.00076 1.94899 A23 1.87116 -0.00018 -0.00110 -0.00208 -0.00384 1.86733 A24 1.89232 0.00003 0.00282 0.00114 0.00476 1.89707 A25 1.91607 -0.00002 0.00086 -0.00274 -0.00132 1.91474 A26 1.94447 -0.00013 -0.00028 0.00065 -0.00007 1.94440 A27 1.88755 0.00007 0.00062 0.00061 0.00120 1.88875 A28 1.94060 -0.00001 0.00025 0.00040 0.00037 1.94098 A29 1.93069 -0.00009 -0.00238 -0.00056 -0.00397 1.92672 A30 1.94047 -0.00001 0.00175 -0.00030 0.00219 1.94267 A31 1.88416 0.00013 0.00089 0.00028 0.00138 1.88555 A32 1.88314 -0.00003 0.00063 -0.00038 0.00015 1.88329 A33 1.88251 0.00002 -0.00114 0.00060 -0.00007 1.88244 A34 1.95134 -0.00003 -0.00162 -0.00004 -0.00167 1.94967 A35 1.92347 0.00000 0.00225 -0.00049 0.00161 1.92507 A36 1.90395 0.00000 -0.00138 0.00058 -0.00065 1.90330 A37 1.91342 0.00002 0.00107 0.00064 0.00212 1.91554 A38 1.90408 0.00005 -0.00075 -0.00035 -0.00152 1.90257 A39 1.86544 -0.00003 0.00049 -0.00036 0.00013 1.86558 A40 1.88087 0.00025 0.00126 -0.00062 0.00064 1.88151 A41 1.93095 -0.00014 -0.00082 -0.00124 -0.00206 1.92888 A42 1.90460 0.00000 0.00094 0.00071 0.00164 1.90624 A43 1.91812 -0.00009 -0.00185 -0.00094 -0.00280 1.91532 A44 1.92228 -0.00004 0.00410 0.00208 0.00616 1.92844 A45 1.90693 0.00001 -0.00347 0.00003 -0.00344 1.90349 A46 1.22183 0.00028 0.05035 0.00820 0.05788 1.27971 A47 1.65772 0.00013 0.04976 0.00507 0.05433 1.71205 A48 0.50184 -0.00008 0.00788 -0.00067 0.00718 0.50902 A49 1.76661 -0.00035 -0.13362 -0.02367 -0.15151 1.61509 A50 2.58931 -0.00008 -0.01553 -0.00577 -0.02387 2.56543 A51 2.13042 -0.00004 -0.00701 -0.00319 -0.01023 2.12019 D1 0.04298 0.00004 0.01127 0.00404 0.01545 0.05843 D2 3.00292 -0.00004 -0.01251 -0.00582 -0.01803 2.98489 D3 -3.11478 0.00004 -0.04395 -0.00652 -0.05123 3.11718 D4 -0.15484 -0.00004 -0.06773 -0.01638 -0.08471 -0.23955 D5 -0.04356 -0.00003 -0.01021 -0.00344 -0.01366 -0.05722 D6 -3.02075 0.00003 -0.00122 -0.00310 -0.00421 -3.02496 D7 3.11424 -0.00002 0.04588 0.00713 0.05374 -3.11520 D8 0.13705 0.00003 0.05487 0.00747 0.06318 0.20024 D9 1.47984 0.00024 0.07393 0.01240 0.08531 1.56515 D10 -1.68069 0.00023 0.00884 0.00005 0.00678 -1.67391 D11 -0.02574 -0.00005 -0.00800 -0.00306 -0.01136 -0.03710 D12 3.10734 0.00001 -0.00669 -0.00226 -0.00904 3.09830 D13 -2.97703 -0.00013 0.01726 0.00673 0.02386 -2.95317 D14 0.15605 -0.00008 0.01857 0.00753 0.02618 0.18223 D15 -0.90856 0.00004 -0.08811 -0.02582 -0.11406 -1.02262 D16 1.18882 0.00001 -0.09006 -0.02809 -0.11829 1.07053 D17 -2.99577 -0.00006 -0.09426 -0.02836 -0.12277 -3.11854 D18 2.01650 0.00005 -0.11654 -0.03726 -0.15365 1.86285 D19 -2.16930 0.00001 -0.11849 -0.03953 -0.15788 -2.32718 D20 -0.07071 -0.00005 -0.12269 -0.03980 -0.16236 -0.23307 D21 -0.00089 0.00003 0.00167 0.00095 0.00284 0.00195 D22 3.13441 0.00003 0.00131 0.00021 0.00173 3.13614 D23 -3.13305 -0.00003 0.00019 0.00007 0.00027 -3.13278 D24 0.00225 -0.00004 -0.00017 -0.00067 -0.00085 0.00141 D25 0.02725 0.00000 0.00521 0.00150 0.00661 0.03385 D26 3.00142 -0.00003 -0.00312 0.00114 -0.00170 2.99972 D27 -3.10866 0.00000 0.00554 0.00216 0.00763 -3.10103 D28 -0.13448 -0.00003 -0.00278 0.00180 -0.00068 -0.13516 D29 1.77536 0.00006 0.06268 0.01421 0.07767 1.85304 D30 -0.32447 0.00007 0.06402 0.01754 0.08220 -0.24228 D31 -2.35853 0.00006 0.06243 0.01734 0.08039 -2.27814 D32 -1.17313 0.00011 0.07281 0.01470 0.08804 -1.08508 D33 3.01022 0.00012 0.07415 0.01803 0.09257 3.10279 D34 0.97617 0.00012 0.07256 0.01783 0.09076 1.06693 D35 -3.03638 0.00010 0.01497 0.00302 0.01881 -3.01757 D36 -0.96303 0.00000 0.01238 0.00010 0.01270 -0.95033 D37 1.12743 0.00000 0.01353 -0.00052 0.01327 1.14070 D38 1.12269 0.00012 0.01219 0.00275 0.01575 1.13844 D39 -3.08714 0.00003 0.00959 -0.00017 0.00963 -3.07751 D40 -0.99669 0.00002 0.01075 -0.00080 0.01021 -0.98648 D41 -0.92300 0.00018 0.01374 0.00189 0.01683 -0.90617 D42 1.15034 0.00008 0.01115 -0.00103 0.01072 1.16107 D43 -3.04238 0.00008 0.01230 -0.00165 0.01130 -3.03108 D44 3.12994 0.00008 -0.01360 -0.00370 -0.01849 3.11145 D45 -1.02052 0.00008 -0.01177 -0.00326 -0.01579 -1.03631 D46 1.02245 0.00004 -0.01069 -0.00363 -0.01509 1.00736 D47 -1.02838 0.00003 -0.00993 -0.00319 -0.01339 -1.04178 D48 1.10434 0.00003 -0.00810 -0.00274 -0.01070 1.09364 D49 -3.13588 0.00000 -0.00702 -0.00312 -0.00999 3.13731 D50 1.03130 0.00009 -0.00990 -0.00152 -0.01178 1.01952 D51 -3.11916 0.00009 -0.00806 -0.00108 -0.00909 -3.12825 D52 -1.07620 0.00005 -0.00698 -0.00146 -0.00838 -1.08458 D53 -0.14609 0.00011 -0.02314 0.00154 -0.01869 -0.16478 D54 1.98716 -0.00001 -0.02326 0.00001 -0.02145 1.96571 D55 -2.21485 0.00011 -0.02295 0.00103 -0.01996 -2.23481 D56 -3.12915 -0.00002 -0.00105 -0.00306 -0.00391 -3.13306 D57 1.01557 -0.00001 -0.00357 -0.00286 -0.00631 1.00926 D58 -1.02173 -0.00001 -0.00433 -0.00259 -0.00680 -1.02853 D59 -1.03578 0.00007 -0.00134 -0.00283 -0.00456 -1.04034 D60 3.10893 0.00008 -0.00386 -0.00262 -0.00696 3.10197 D61 1.07163 0.00008 -0.00463 -0.00235 -0.00745 1.06418 D62 1.05541 0.00003 -0.00320 -0.00265 -0.00584 1.04958 D63 -1.08305 0.00004 -0.00572 -0.00244 -0.00824 -1.09129 D64 -3.12035 0.00004 -0.00648 -0.00218 -0.00873 -3.12908 D65 0.25362 -0.00003 -0.00072 0.00312 0.00362 0.25724 D66 2.38051 -0.00002 -0.00131 0.00345 0.00253 2.38304 D67 -1.87205 0.00003 -0.00069 0.00346 0.00339 -1.86866 D68 1.01518 -0.00004 -0.02368 0.00062 -0.01716 0.99802 D69 1.26814 0.00006 -0.00740 0.00456 0.00148 1.26962 D70 0.18951 -0.00030 0.00618 -0.00588 0.00626 0.19577 D71 -2.40722 0.00002 0.03435 0.00383 0.03782 -2.36940 D72 -0.07949 -0.00027 -0.02330 -0.01034 -0.02984 -0.10933 D73 0.43135 0.00008 0.01432 0.00056 0.01480 0.44615 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.233372 0.001800 NO RMS Displacement 0.057312 0.001200 NO Predicted change in Energy=-6.663696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876213 1.076674 -0.906730 2 7 0 1.794610 1.760124 -0.170205 3 6 0 1.181173 2.198912 1.010435 4 6 0 -0.136076 1.811565 0.954719 5 7 0 -0.320107 1.135919 -0.258362 6 6 0 -1.830333 -0.785678 0.284475 7 6 0 -1.540498 0.398571 -0.662191 8 6 0 -3.255717 -2.864977 0.691002 9 6 0 -2.993423 -1.656876 -0.232398 10 6 0 3.235663 1.746168 -0.466007 11 53 0 1.927377 -1.921776 -0.700299 12 1 0 1.052488 0.640560 -1.872174 13 1 0 1.719470 2.731862 1.775995 14 1 0 -0.933030 1.953701 1.664784 15 1 0 -2.068739 -0.410544 1.291581 16 1 0 -0.918346 -1.388426 0.362121 17 1 0 -1.368063 0.026087 -1.677496 18 1 0 -2.382705 1.102229 -0.693161 19 1 0 -4.078680 -3.483686 0.311212 20 1 0 -2.360300 -3.495464 0.759377 21 1 0 -3.518047 -2.540916 1.707652 22 1 0 -3.910765 -1.053506 -0.325897 23 1 0 -2.747496 -2.022993 -1.240413 24 1 0 3.576916 0.701690 -0.426167 25 1 0 3.427025 2.159867 -1.461007 26 1 0 3.761389 2.348913 0.278154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361259 0.000000 3 C 2.242308 1.400983 0.000000 4 C 2.242718 2.235094 1.374149 0.000000 5 N 1.362010 2.206678 2.234646 1.400689 0.000000 6 C 3.494669 4.452870 4.301623 3.172602 2.503595 7 C 2.521926 3.635769 3.666933 2.565804 1.481929 8 C 5.929772 6.902104 6.740252 5.627766 5.052353 9 C 4.785509 5.882602 5.817128 4.647984 3.866134 10 C 2.491880 1.471165 2.570173 3.659421 3.613727 11 I 3.184063 3.722232 4.523661 4.575451 3.820470 12 H 1.073942 2.168149 3.279399 3.282569 2.175727 13 H 3.263088 2.176607 1.076978 2.228114 3.293253 14 H 3.264234 3.293125 2.226691 1.076815 2.177827 15 H 3.964483 4.666270 4.177347 2.964191 2.802068 16 H 3.302596 4.190092 4.206814 3.347097 2.667435 17 H 2.595108 3.909132 4.294735 3.410906 2.084198 18 H 3.266009 4.261018 4.099534 2.875066 2.108198 19 H 6.843334 7.888272 7.774759 6.633092 5.982645 20 H 5.844259 6.763771 6.710512 5.757593 5.162159 21 H 6.263503 7.088696 6.710794 5.563158 5.254632 22 H 5.271640 6.363337 6.188040 4.908858 4.206064 23 H 4.780224 6.007332 6.190738 5.132441 4.103093 24 H 2.768638 2.088639 3.169399 4.113998 3.924730 25 H 2.826159 2.119138 3.339672 4.318881 4.066426 26 H 3.368499 2.101409 2.686308 3.992082 4.291598 6 7 8 9 10 6 C 0.000000 7 C 1.543576 0.000000 8 C 2.553521 3.927322 0.000000 9 C 1.542375 2.553542 1.543041 0.000000 10 C 5.712949 4.966510 8.046076 7.101886 0.000000 11 I 4.047330 4.172723 5.448835 4.950088 3.901323 12 H 3.872460 2.871618 6.117131 4.933201 2.822398 13 H 5.215248 4.692162 7.566657 6.745815 2.880453 14 H 3.196029 2.863959 5.437167 4.569550 4.686293 15 H 1.100829 2.179663 2.791748 2.175062 5.989758 16 H 1.095927 2.151662 2.784182 2.175192 5.269466 17 H 2.173013 1.095136 4.187036 2.749994 5.061687 18 H 2.196606 1.097911 4.291478 2.863204 5.659710 19 H 3.512126 4.739388 1.097410 2.193292 9.025246 20 H 2.801667 4.225688 1.097251 2.182858 7.764732 21 H 2.820404 4.262329 1.098823 2.195576 8.289541 22 H 2.184601 2.799963 2.178210 1.101959 7.676538 23 H 2.167353 2.766796 2.167392 1.100280 7.113682 24 H 5.652930 5.131814 7.788072 6.983533 1.099534 25 H 6.273974 5.330718 8.633611 7.569620 1.094437 26 H 6.410386 5.726961 8.751849 7.869847 1.092458 11 12 13 14 15 11 I 0.000000 12 H 2.950303 0.000000 13 H 5.275567 4.257646 0.000000 14 H 5.366085 4.263413 2.766524 0.000000 15 H 4.713846 4.566861 4.945694 2.649296 0.000000 16 H 3.084045 3.604587 5.092532 3.587055 1.773007 17 H 3.950824 2.504904 5.364763 3.882755 3.081722 18 H 5.265118 3.661115 5.057695 2.895940 2.515205 19 H 6.287721 6.935810 8.625379 6.425920 3.800683 20 H 4.794926 5.973179 7.513828 5.705283 3.144039 21 H 5.986167 6.620177 7.432257 5.185146 2.610000 22 H 5.914217 5.467606 7.102570 4.676859 2.534303 23 H 4.707058 4.683323 7.187569 5.248481 3.077612 24 H 3.111062 2.909882 3.524376 5.126326 6.005093 25 H 4.414457 2.848820 3.704202 5.368720 6.662370 26 H 4.749711 3.857529 2.561174 4.910856 6.529320 16 17 18 19 20 16 H 0.000000 17 H 2.522525 0.000000 18 H 3.075928 1.776654 0.000000 19 H 3.792152 4.860135 4.991564 0.000000 20 H 2.583921 4.395930 4.821737 1.775901 0.000000 21 H 3.145971 4.761425 4.508372 1.775716 1.775039 22 H 3.088707 3.075334 2.667779 2.517911 3.089485 23 H 2.513281 2.508507 3.193677 2.512611 2.513414 24 H 5.019698 5.145394 5.979031 8.756098 7.366963 25 H 5.898850 5.252880 5.954927 9.556467 8.390828 26 H 5.989547 5.960819 6.344097 9.771744 8.477227 21 22 23 24 25 21 H 0.000000 22 H 2.549890 0.000000 23 H 3.090806 1.769023 0.000000 24 H 8.087409 7.691303 6.934341 0.000000 25 H 8.965031 8.090575 7.461212 1.794336 0.000000 26 H 8.885048 8.414468 7.986563 1.800956 1.781073 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957728 1.253589 0.824186 2 7 0 -1.980713 1.717571 0.055258 3 6 0 -1.453855 2.585174 -0.910370 4 6 0 -0.101681 2.676462 -0.683262 5 7 0 0.191095 1.862254 0.418226 6 6 0 2.360734 0.748838 -0.148308 7 6 0 1.548047 1.525471 0.909523 8 6 0 4.496796 -0.567323 -0.623105 9 6 0 3.703014 0.245647 0.420908 10 6 0 -3.334040 1.141300 0.082566 11 53 0 -0.778560 -1.803702 -0.047094 12 1 0 -1.059993 0.586404 1.659504 13 1 0 -2.067293 3.049859 -1.663790 14 1 0 0.654955 3.235565 -1.207131 15 1 0 2.547551 1.390880 -1.022783 16 1 0 1.755486 -0.100982 -0.483771 17 1 0 1.420099 0.906964 1.804174 18 1 0 2.056199 2.453258 1.203465 19 1 0 5.445893 -0.928473 -0.207060 20 1 0 3.916215 -1.438713 -0.951077 21 1 0 4.725824 0.038450 -1.510796 22 1 0 4.311260 1.094477 0.772815 23 1 0 3.505792 -0.390968 1.296374 24 1 0 -3.252135 0.078057 -0.185357 25 1 0 -3.772173 1.238274 1.080778 26 1 0 -3.964382 1.669449 -0.636593 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6105573 0.4890587 0.2915112 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 594.6781132286 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3466 LenP2D= 15710. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710327033 A.U. after 14 cycles Convg = 0.5046D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3466 LenP2D= 15710. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001350977 -0.000531911 0.001604754 2 7 -0.000042873 0.000173495 -0.001531302 3 6 0.000518823 0.000459947 0.000557841 4 6 0.000283061 -0.000027383 0.000101417 5 7 0.000757477 0.000793451 -0.001026586 6 6 -0.000411754 0.000711670 -0.000182026 7 6 -0.000391641 -0.000148792 -0.000243944 8 6 0.000119999 -0.000104657 -0.000108601 9 6 -0.000077135 -0.000220117 0.000066427 10 6 0.000357669 -0.000195043 0.000713873 11 53 0.000862040 0.000282967 -0.000360734 12 1 -0.000704206 -0.000524424 0.000362728 13 1 0.000135117 -0.000061947 0.000021906 14 1 -0.000064266 -0.000030348 -0.000106477 15 1 -0.000191845 0.000213028 -0.000033963 16 1 0.000550171 -0.000982164 -0.000064121 17 1 -0.000057217 -0.000325570 0.000052409 18 1 0.000137564 0.000145042 0.000047350 19 1 -0.000100466 -0.000054347 0.000017457 20 1 -0.000153862 -0.000114286 0.000109746 21 1 -0.000103645 0.000142751 -0.000089927 22 1 -0.000035401 0.000080800 -0.000021622 23 1 -0.000036826 0.000009412 -0.000012938 24 1 0.000012587 0.000454574 -0.000094359 25 1 -0.000153479 -0.000163348 0.000013277 26 1 0.000141086 0.000017200 0.000207416 ------------------------------------------------------------------- Cartesian Forces: Max 0.001604754 RMS 0.000449508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001461785 RMS 0.000281950 Search for a local minimum. Step number 49 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 48 49 DE= 7.25D-05 DEPred=-6.66D-05 R=-1.09D+00 Trust test=-1.09D+00 RLast= 5.56D-01 DXMaxT set to 3.32D-01 ITU= -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 -1 ITU= -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00035 0.00092 0.00118 0.00293 0.00348 Eigenvalues --- 0.00500 0.00692 0.00933 0.00996 0.01215 Eigenvalues --- 0.01275 0.01881 0.02345 0.02546 0.02621 Eigenvalues --- 0.03488 0.03903 0.04522 0.04644 0.04966 Eigenvalues --- 0.05161 0.05472 0.05564 0.05752 0.06594 Eigenvalues --- 0.07053 0.07531 0.07769 0.08135 0.08380 Eigenvalues --- 0.09340 0.09884 0.11421 0.12303 0.12389 Eigenvalues --- 0.15269 0.15831 0.15991 0.16158 0.16246 Eigenvalues --- 0.16719 0.16853 0.18569 0.19195 0.23728 Eigenvalues --- 0.25480 0.26601 0.27188 0.27697 0.28160 Eigenvalues --- 0.32891 0.33546 0.34082 0.35486 0.36821 Eigenvalues --- 0.37055 0.37121 0.37194 0.37213 0.37226 Eigenvalues --- 0.37232 0.37241 0.37254 0.37289 0.37316 Eigenvalues --- 0.37435 0.38013 0.38649 0.40829 0.46873 Eigenvalues --- 0.50334 0.57451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-3.76007268D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.22613 0.86045 -0.19990 0.12424 -0.01092 Iteration 1 RMS(Cart)= 0.03831910 RMS(Int)= 0.00092359 Iteration 2 RMS(Cart)= 0.00122823 RMS(Int)= 0.00017204 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00017204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57241 0.00043 -0.00180 -0.00010 -0.00199 2.57042 R2 2.57383 -0.00146 -0.00422 0.00011 -0.00437 2.56945 R3 2.02946 0.00001 0.00184 0.00070 0.00212 2.03158 R4 2.64747 0.00007 0.00052 0.00016 0.00067 2.64815 R5 2.78010 0.00019 0.00173 0.00036 0.00209 2.78219 R6 2.59677 0.00033 0.00225 -0.00042 0.00192 2.59868 R7 2.03519 0.00006 0.00003 0.00010 0.00013 2.03532 R8 2.64692 0.00046 0.00064 -0.00012 0.00056 2.64748 R9 2.03489 -0.00003 0.00016 0.00005 0.00021 2.03510 R10 2.80044 0.00058 0.00149 0.00002 0.00169 2.80213 R11 2.91694 -0.00004 0.00039 -0.00002 0.00033 2.91727 R12 2.91467 0.00016 0.00144 -0.00007 0.00144 2.91611 R13 2.08027 0.00009 -0.00016 0.00004 -0.00012 2.08015 R14 2.07100 0.00119 0.00318 -0.00073 0.00264 2.07364 R15 2.06951 0.00004 0.00007 0.00013 0.00021 2.06972 R16 2.07475 -0.00001 -0.00039 0.00015 -0.00024 2.07452 R17 2.91592 -0.00001 0.00044 -0.00090 -0.00047 2.91545 R18 2.07380 0.00010 -0.00009 0.00032 0.00023 2.07404 R19 2.07350 0.00021 -0.00048 0.00082 0.00029 2.07379 R20 2.07647 -0.00002 -0.00012 0.00019 0.00007 2.07654 R21 2.08240 0.00008 0.00002 0.00022 0.00024 2.08264 R22 2.07923 -0.00001 -0.00005 0.00007 0.00002 2.07925 R23 2.07782 -0.00043 -0.00030 -0.00012 -0.00042 2.07740 R24 2.06819 -0.00009 0.00002 -0.00004 -0.00002 2.06816 R25 2.06445 0.00021 0.00002 0.00030 0.00033 2.06477 R26 5.57527 -0.00026 -0.14389 0.00328 -0.14069 5.43457 R27 5.82800 0.00023 0.13647 0.02022 0.15693 5.98494 R28 9.06110 0.00034 0.13504 0.04229 0.17728 9.23837 A1 1.88934 0.00050 0.00171 0.00015 0.00211 1.89146 A2 2.18897 -0.00027 0.00263 0.00281 0.00605 2.19502 A3 2.20158 -0.00024 -0.00192 -0.00296 -0.00527 2.19632 A4 1.89421 -0.00012 0.00019 -0.00064 -0.00055 1.89366 A5 2.14994 0.00100 0.00265 0.00098 0.00383 2.15377 A6 2.21594 -0.00091 0.00236 -0.00164 0.00087 2.21681 A7 1.87263 -0.00043 -0.00102 0.00066 -0.00038 1.87225 A8 2.13552 0.00010 0.00039 -0.00060 -0.00019 2.13532 A9 2.27501 0.00033 0.00061 -0.00006 0.00057 2.27558 A10 1.87238 0.00020 -0.00092 -0.00040 -0.00130 1.87108 A11 2.27249 0.00001 0.00137 0.00021 0.00158 2.27407 A12 2.13829 -0.00021 -0.00045 0.00019 -0.00027 2.13803 A13 1.89426 -0.00016 0.00071 0.00010 0.00071 1.89497 A14 2.17970 -0.00045 -0.00313 -0.00095 -0.00412 2.17558 A15 2.19470 0.00060 0.00374 0.00121 0.00510 2.19980 A16 1.94919 0.00014 -0.00076 -0.00156 -0.00218 1.94701 A17 1.91803 -0.00012 -0.00253 0.00051 -0.00219 1.91584 A18 1.88510 0.00006 0.00467 -0.00063 0.00411 1.88921 A19 1.91320 -0.00003 -0.00013 0.00038 0.00025 1.91345 A20 1.91836 -0.00022 -0.00075 0.00083 -0.00008 1.91828 A21 1.87845 0.00017 -0.00044 0.00053 0.00021 1.87866 A22 1.94899 0.00026 0.00118 0.00141 0.00274 1.95172 A23 1.86733 0.00020 0.00265 -0.00136 0.00143 1.86876 A24 1.89707 -0.00033 -0.00368 0.00079 -0.00311 1.89396 A25 1.91474 -0.00049 0.00092 -0.00203 -0.00123 1.91351 A26 1.94440 0.00024 -0.00012 0.00047 0.00041 1.94481 A27 1.88875 0.00012 -0.00095 0.00065 -0.00029 1.88846 A28 1.94098 0.00005 -0.00041 -0.00033 -0.00069 1.94029 A29 1.92672 0.00003 0.00303 -0.00038 0.00275 1.92946 A30 1.94267 -0.00018 -0.00155 0.00006 -0.00160 1.94107 A31 1.88555 -0.00004 -0.00100 0.00076 -0.00028 1.88527 A32 1.88329 0.00000 -0.00015 -0.00014 -0.00028 1.88301 A33 1.88244 0.00015 0.00004 0.00007 0.00008 1.88252 A34 1.94967 -0.00004 0.00152 0.00047 0.00197 1.95165 A35 1.92507 -0.00006 -0.00139 -0.00020 -0.00159 1.92348 A36 1.90330 0.00006 0.00055 0.00006 0.00062 1.90392 A37 1.91554 0.00009 -0.00165 0.00000 -0.00169 1.91385 A38 1.90257 -0.00003 0.00115 0.00004 0.00124 1.90381 A39 1.86558 -0.00002 -0.00022 -0.00040 -0.00062 1.86496 A40 1.88151 0.00024 -0.00057 0.00103 0.00046 1.88196 A41 1.92888 -0.00025 0.00153 -0.00164 -0.00011 1.92878 A42 1.90624 0.00009 -0.00112 0.00056 -0.00055 1.90568 A43 1.91532 -0.00010 0.00215 -0.00116 0.00099 1.91631 A44 1.92844 -0.00012 -0.00473 0.00160 -0.00312 1.92532 A45 1.90349 0.00014 0.00263 -0.00036 0.00227 1.90576 A46 1.27971 -0.00051 -0.04426 0.00112 -0.04297 1.23675 A47 1.71205 -0.00060 -0.04258 -0.00473 -0.04702 1.66503 A48 0.50902 -0.00009 -0.00641 -0.00346 -0.00979 0.49923 A49 1.61509 0.00074 0.12022 -0.00888 0.11055 1.72564 A50 2.56543 -0.00019 0.01655 -0.00674 0.01003 2.57546 A51 2.12019 0.00009 0.00650 -0.00527 0.00128 2.12147 D1 0.05843 0.00019 -0.01208 0.00204 -0.01002 0.04841 D2 2.98489 -0.00008 0.01417 -0.00414 0.01003 2.99492 D3 3.11718 -0.00001 0.04190 0.00191 0.04405 -3.12196 D4 -0.23955 -0.00028 0.06815 -0.00427 0.06410 -0.17545 D5 -0.05722 -0.00022 0.01072 -0.00171 0.00897 -0.04825 D6 -3.02496 -0.00020 0.00216 -0.00402 -0.00195 -3.02691 D7 -3.11520 -0.00001 -0.04386 -0.00192 -0.04583 3.12215 D8 0.20024 0.00000 -0.05243 -0.00424 -0.05675 0.14348 D9 1.56515 -0.00033 -0.06563 -0.00232 -0.06810 1.49705 D10 -1.67391 -0.00054 -0.00204 -0.00225 -0.00432 -1.67823 D11 -0.03710 -0.00005 0.00883 -0.00162 0.00724 -0.02986 D12 3.09830 -0.00007 0.00732 -0.00133 0.00599 3.10429 D13 -2.95317 -0.00007 -0.01871 0.00444 -0.01419 -2.96736 D14 0.18223 -0.00010 -0.02022 0.00473 -0.01544 0.16679 D15 -1.02262 0.00015 0.08909 -0.01991 0.06922 -0.95341 D16 1.07053 0.00002 0.09226 -0.02165 0.07064 1.14118 D17 -3.11854 0.00009 0.09574 -0.02276 0.07303 -3.04551 D18 1.86285 -0.00001 0.12012 -0.02705 0.09302 1.95587 D19 -2.32718 -0.00013 0.12329 -0.02880 0.09445 -2.23273 D20 -0.23307 -0.00006 0.12677 -0.02990 0.09683 -0.13623 D21 0.00195 -0.00006 -0.00215 0.00058 -0.00163 0.00032 D22 3.13614 0.00002 -0.00118 0.00103 -0.00015 3.13599 D23 -3.13278 -0.00003 -0.00048 0.00026 -0.00024 -3.13302 D24 0.00141 0.00005 0.00049 0.00071 0.00125 0.00265 D25 0.03385 0.00017 -0.00523 0.00067 -0.00450 0.02935 D26 2.99972 0.00003 0.00260 0.00274 0.00544 3.00517 D27 -3.10103 0.00010 -0.00612 0.00026 -0.00585 -3.10688 D28 -0.13516 -0.00005 0.00171 0.00233 0.00409 -0.13107 D29 1.85304 -0.00037 -0.05780 0.01154 -0.04637 1.80667 D30 -0.24228 -0.00005 -0.06133 0.01406 -0.04737 -0.28965 D31 -2.27814 -0.00013 -0.05973 0.01362 -0.04620 -2.32434 D32 -1.08508 -0.00026 -0.06738 0.00899 -0.05853 -1.14361 D33 3.10279 0.00006 -0.07090 0.01151 -0.05953 3.04326 D34 1.06693 -0.00001 -0.06931 0.01107 -0.05836 1.00857 D35 -3.01757 -0.00005 -0.01517 0.00086 -0.01452 -3.03209 D36 -0.95033 0.00004 -0.01052 -0.00126 -0.01184 -0.96217 D37 1.14070 0.00002 -0.01118 -0.00148 -0.01274 1.12796 D38 1.13844 -0.00003 -0.01274 0.00107 -0.01187 1.12657 D39 -3.07751 0.00006 -0.00810 -0.00105 -0.00918 -3.08669 D40 -0.98648 0.00004 -0.00876 -0.00128 -0.01009 -0.99656 D41 -0.90617 -0.00020 -0.01348 0.00051 -0.01326 -0.91943 D42 1.16107 -0.00011 -0.00884 -0.00161 -0.01058 1.15049 D43 -3.03108 -0.00013 -0.00950 -0.00183 -0.01148 -3.04257 D44 3.11145 -0.00003 0.01394 -0.00108 0.01300 3.12445 D45 -1.03631 0.00002 0.01190 -0.00090 0.01108 -1.02524 D46 1.00736 0.00000 0.01116 -0.00147 0.00978 1.01713 D47 -1.04178 -0.00010 0.01014 -0.00121 0.00895 -1.03283 D48 1.09364 -0.00006 0.00810 -0.00103 0.00702 1.10066 D49 3.13731 -0.00008 0.00736 -0.00160 0.00572 -3.14015 D50 1.01952 -0.00005 0.00908 0.00016 0.00930 1.02882 D51 -3.12825 0.00000 0.00703 0.00034 0.00738 -3.12087 D52 -1.08458 -0.00002 0.00630 -0.00022 0.00608 -1.07850 D53 -0.16478 -0.00004 0.01428 0.00704 0.02092 -0.14387 D54 1.96571 0.00004 0.01584 0.00524 0.02079 1.98650 D55 -2.23481 -0.00002 0.01500 0.00649 0.02117 -2.21364 D56 -3.13306 -0.00007 0.00118 -0.00684 -0.00571 -3.13877 D57 1.00926 -0.00003 0.00309 -0.00691 -0.00384 1.00542 D58 -1.02853 -0.00004 0.00362 -0.00645 -0.00285 -1.03138 D59 -1.04034 -0.00007 0.00166 -0.00635 -0.00469 -1.04503 D60 3.10197 -0.00003 0.00357 -0.00642 -0.00282 3.09916 D61 1.06418 -0.00004 0.00410 -0.00596 -0.00183 1.06235 D62 1.04958 0.00002 0.00270 -0.00648 -0.00381 1.04576 D63 -1.09129 0.00006 0.00460 -0.00655 -0.00194 -1.09323 D64 -3.12908 0.00005 0.00513 -0.00609 -0.00095 -3.13003 D65 0.25724 -0.00004 -0.00128 0.00722 0.00575 0.26299 D66 2.38304 0.00000 -0.00057 0.00707 0.00642 2.38946 D67 -1.86866 0.00006 -0.00124 0.00734 0.00599 -1.86268 D68 0.99802 0.00053 0.01124 0.00717 0.01768 1.01570 D69 1.26962 0.00052 -0.00304 0.01004 0.00657 1.27619 D70 0.19577 -0.00011 -0.00367 -0.01134 -0.01573 0.18004 D71 -2.36940 0.00002 -0.02678 -0.00017 -0.02695 -2.39635 D72 -0.10933 0.00023 0.02175 -0.01369 0.00763 -0.10170 D73 0.44615 0.00021 -0.01150 -0.00324 -0.01472 0.43143 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.166153 0.001800 NO RMS Displacement 0.038231 0.001200 NO Predicted change in Energy=-1.703008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873221 1.058676 -0.886248 2 7 0 1.791724 1.754855 -0.163857 3 6 0 1.170494 2.241633 0.994103 4 6 0 -0.149673 1.860405 0.940226 5 7 0 -0.325575 1.142971 -0.250200 6 6 0 -1.818764 -0.799043 0.281767 7 6 0 -1.545941 0.401433 -0.649681 8 6 0 -3.258804 -2.871440 0.685277 9 6 0 -2.996384 -1.656088 -0.228099 10 6 0 3.235012 1.735148 -0.453876 11 53 0 2.008136 -1.954612 -0.776678 12 1 0 1.057977 0.552636 -1.816598 13 1 0 1.705917 2.798484 1.744613 14 1 0 -0.953393 2.033019 1.635934 15 1 0 -2.036502 -0.439092 1.298977 16 1 0 -0.907620 -1.408429 0.332609 17 1 0 -1.384911 0.044498 -1.672535 18 1 0 -2.391533 1.101437 -0.659915 19 1 0 -4.096001 -3.474735 0.311496 20 1 0 -2.371532 -3.515388 0.734027 21 1 0 -3.501804 -2.554415 1.708966 22 1 0 -3.909494 -1.043334 -0.301263 23 1 0 -2.768872 -2.012134 -1.244027 24 1 0 3.562345 0.685735 -0.462190 25 1 0 3.436977 2.194139 -1.426657 26 1 0 3.765002 2.291639 0.322830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360206 0.000000 3 C 2.241312 1.401339 0.000000 4 C 2.241671 2.235881 1.375165 0.000000 5 N 1.359697 2.205632 2.234630 1.400987 0.000000 6 C 3.473063 4.444840 4.323054 3.208130 2.506795 7 C 2.517991 3.634252 3.669793 2.570207 1.482821 8 C 5.915161 6.901555 6.771821 5.667632 5.059095 9 C 4.772520 5.879170 5.835141 4.672737 3.868907 10 C 2.494517 1.472270 2.572044 3.662691 3.615237 11 I 3.221791 3.765970 4.630960 4.707255 3.913873 12 H 1.075064 2.171467 3.281069 3.281578 2.171707 13 H 3.262168 2.176874 1.077045 2.229405 3.293472 14 H 3.263015 3.294282 2.228533 1.076927 2.178036 15 H 3.935100 4.648506 4.190950 2.996083 2.798240 16 H 3.277745 4.187995 4.251951 3.410126 2.681060 17 H 2.597300 3.910556 4.297494 3.413188 2.086115 18 H 3.272870 4.262941 4.089482 2.856995 2.106603 19 H 6.832245 7.889226 7.802486 6.665773 5.987890 20 H 5.837446 6.776014 6.764383 5.820509 5.182176 21 H 6.239423 7.078045 6.733756 5.596283 5.253325 22 H 5.256902 6.352372 6.186700 4.910117 4.198453 23 H 4.777313 6.012987 6.214689 5.160205 4.112430 24 H 2.747780 2.089765 3.203524 4.138321 3.920450 25 H 2.855549 2.120021 3.316516 4.310170 4.079926 26 H 3.368154 2.102100 2.680407 3.986455 4.287262 6 7 8 9 10 6 C 0.000000 7 C 1.543752 0.000000 8 C 2.555653 3.927812 0.000000 9 C 1.543139 2.552432 1.542790 0.000000 10 C 5.701224 4.967359 8.042883 7.098010 0.000000 11 I 4.135313 4.265975 5.542431 5.043340 3.901763 12 H 3.808649 2.857437 6.051303 4.882584 2.827513 13 H 5.244569 4.696071 7.610432 6.771000 2.881349 14 H 3.256258 2.870056 5.502035 4.610634 4.690285 15 H 1.100768 2.178164 2.790513 2.175870 5.965625 16 H 1.097324 2.155910 2.791566 2.176847 5.259471 17 H 2.172346 1.095247 4.192069 2.752314 5.068246 18 H 2.196964 1.097786 4.283159 2.855915 5.665867 19 H 3.513690 4.738285 1.097532 2.192669 9.026208 20 H 2.808669 4.235296 1.097404 2.184748 7.772553 21 H 2.819725 4.257423 1.098859 2.194233 8.274233 22 H 2.184205 2.791975 2.176839 1.102084 7.667282 23 H 2.168488 2.770219 2.168100 1.100292 7.121312 24 H 5.631552 5.119626 7.778062 6.968203 1.099310 25 H 6.284955 5.352285 8.657588 7.592688 1.094424 26 H 6.382198 5.720557 8.724826 7.848847 1.092631 11 12 13 14 15 11 I 0.000000 12 H 2.875852 0.000000 13 H 5.388893 4.259798 0.000000 14 H 5.522006 4.261117 2.769418 0.000000 15 H 4.792102 4.501792 4.968521 2.719927 0.000000 16 H 3.167091 3.511187 5.149995 3.680260 1.774220 17 H 4.038783 2.499332 5.367920 3.884121 3.080311 18 H 5.358185 3.679431 5.044881 2.864789 2.517247 19 H 6.383994 6.878371 8.664258 6.478077 3.798919 20 H 4.888737 5.900511 7.583657 5.797360 3.145633 21 H 6.074342 6.547897 7.468277 5.248265 2.605722 22 H 6.006229 5.433150 7.104788 4.685639 2.536528 23 H 4.800159 4.642267 7.217877 5.287098 3.078587 24 H 3.079919 2.850263 3.574915 5.158410 5.976122 25 H 4.435785 2.916544 3.663161 5.355443 6.657474 26 H 4.725054 3.863841 2.553075 4.904526 6.485924 16 17 18 19 20 16 H 0.000000 17 H 2.521787 0.000000 18 H 3.080021 1.776459 0.000000 19 H 3.799453 4.865325 4.978976 0.000000 20 H 2.596816 4.408826 4.822711 1.775944 0.000000 21 H 3.152369 4.761316 4.495503 1.775664 1.775243 22 H 3.089714 3.072016 2.651957 2.514353 3.090016 23 H 2.512867 2.515691 3.190281 2.513986 2.516018 24 H 4.999781 5.133368 5.971647 8.749764 7.368261 25 H 5.911771 5.285075 5.979416 9.586608 8.426507 26 H 5.960200 5.962611 6.347069 9.749183 8.458587 21 22 23 24 25 21 H 0.000000 22 H 2.547665 0.000000 23 H 3.090538 1.768727 0.000000 24 H 8.069367 7.670981 6.926332 0.000000 25 H 8.973715 8.106687 7.499242 1.794769 0.000000 26 H 8.843759 8.391032 7.979286 1.798959 1.782641 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848925 1.307600 0.797284 2 7 0 -1.847586 1.848229 0.048580 3 6 0 -1.280628 2.741125 -0.870684 4 6 0 0.074707 2.760093 -0.638773 5 7 0 0.326276 1.878230 0.420377 6 6 0 2.421494 0.627248 -0.153320 7 6 0 1.662386 1.455747 0.905224 8 6 0 4.493357 -0.789213 -0.635381 9 6 0 3.741403 0.060197 0.410214 10 6 0 -3.230651 1.343602 0.056542 11 53 0 -0.923682 -1.801474 -0.044147 12 1 0 -0.972298 0.575127 1.574473 13 1 0 -1.871340 3.270342 -1.599392 14 1 0 0.857994 3.310815 -1.131661 15 1 0 2.633794 1.252915 -1.033751 16 1 0 1.770479 -0.194151 -0.478286 17 1 0 1.501613 0.848183 1.802210 18 1 0 2.227521 2.351347 1.194460 19 1 0 5.428382 -1.189293 -0.222776 20 1 0 3.875680 -1.636249 -0.959882 21 1 0 4.744059 -0.194639 -1.524831 22 1 0 4.390434 0.880313 0.757717 23 1 0 3.518826 -0.564407 1.288264 24 1 0 -3.198674 0.270276 -0.178898 25 1 0 -3.688082 1.494028 1.039341 26 1 0 -3.812938 1.879926 -0.696546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5935595 0.4797074 0.2834273 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 593.3849937191 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3468 LenP2D= 15699. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710448273 A.U. after 14 cycles Convg = 0.3550D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3468 LenP2D= 15699. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384977 -0.000632165 0.000005599 2 7 -0.000193514 -0.000134030 -0.000470576 3 6 0.000011827 0.000100993 0.000287097 4 6 0.000392339 0.000107511 0.000144039 5 7 0.000139832 0.000170427 -0.000421982 6 6 0.000022519 0.000475638 -0.000099444 7 6 -0.000144382 -0.000184885 0.000052995 8 6 0.000071441 -0.000103114 0.000008262 9 6 -0.000002259 -0.000060820 0.000061573 10 6 0.000239292 0.000121708 0.000286360 11 53 0.000021816 0.000167139 0.000087172 12 1 0.000040581 0.000356803 0.000174029 13 1 0.000052768 -0.000016461 -0.000014841 14 1 -0.000001153 0.000007848 -0.000059632 15 1 -0.000060434 0.000038394 0.000031830 16 1 0.000067355 -0.000571093 -0.000112920 17 1 -0.000048733 -0.000013780 -0.000028542 18 1 0.000062401 -0.000007822 0.000049051 19 1 0.000001738 -0.000036500 0.000031710 20 1 -0.000192516 0.000015507 0.000071880 21 1 -0.000079664 0.000032586 -0.000085764 22 1 0.000029400 0.000114286 -0.000028203 23 1 -0.000042312 -0.000004361 0.000009399 24 1 0.000025626 0.000118433 -0.000075928 25 1 0.000015589 -0.000075977 0.000021877 26 1 -0.000044578 0.000013737 0.000074958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632165 RMS 0.000178118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000623519 RMS 0.000105353 Search for a local minimum. Step number 50 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 DE= -1.21D-04 DEPred=-1.70D-04 R= 7.12D-01 SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.5830D-01 1.2501D+00 Trust test= 7.12D-01 RLast= 4.17D-01 DXMaxT set to 5.58D-01 ITU= 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 0 ITU= -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00055 0.00098 0.00123 0.00258 0.00336 Eigenvalues --- 0.00483 0.00675 0.00928 0.00987 0.01222 Eigenvalues --- 0.01273 0.01870 0.02131 0.02514 0.02858 Eigenvalues --- 0.03497 0.03938 0.04565 0.04670 0.04958 Eigenvalues --- 0.05181 0.05474 0.05584 0.05763 0.06545 Eigenvalues --- 0.07068 0.07547 0.07767 0.08229 0.08401 Eigenvalues --- 0.09382 0.09807 0.11438 0.12346 0.12450 Eigenvalues --- 0.15182 0.15856 0.16110 0.16144 0.16291 Eigenvalues --- 0.16741 0.16933 0.18664 0.19187 0.23413 Eigenvalues --- 0.25220 0.25973 0.27170 0.27863 0.28348 Eigenvalues --- 0.32928 0.33596 0.34265 0.35796 0.36784 Eigenvalues --- 0.37041 0.37140 0.37180 0.37213 0.37221 Eigenvalues --- 0.37236 0.37241 0.37251 0.37297 0.37322 Eigenvalues --- 0.37480 0.38341 0.38544 0.40614 0.46412 Eigenvalues --- 0.48899 0.57595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-4.43828270D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96038 0.06964 -0.13922 0.09460 0.01461 Iteration 1 RMS(Cart)= 0.00733484 RMS(Int)= 0.00004260 Iteration 2 RMS(Cart)= 0.00002488 RMS(Int)= 0.00003839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003839 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57042 0.00025 -0.00001 0.00026 0.00023 2.57065 R2 2.56945 -0.00019 0.00023 0.00017 0.00033 2.56978 R3 2.03158 -0.00034 -0.00001 -0.00006 -0.00015 2.03143 R4 2.64815 0.00003 -0.00006 -0.00008 -0.00013 2.64802 R5 2.78219 0.00015 -0.00009 0.00045 0.00035 2.78254 R6 2.59868 -0.00019 -0.00023 -0.00074 -0.00095 2.59774 R7 2.03532 0.00001 0.00000 0.00009 0.00009 2.03542 R8 2.64748 0.00027 0.00004 0.00018 0.00022 2.64771 R9 2.03510 -0.00003 -0.00001 0.00001 0.00000 2.03509 R10 2.80213 0.00022 -0.00002 0.00055 0.00055 2.80267 R11 2.91727 -0.00005 -0.00003 -0.00062 -0.00065 2.91661 R12 2.91611 0.00000 -0.00013 0.00001 -0.00009 2.91602 R13 2.08015 0.00005 0.00005 0.00016 0.00020 2.08035 R14 2.07364 0.00021 -0.00010 -0.00017 -0.00021 2.07343 R15 2.06972 0.00002 0.00003 0.00009 0.00012 2.06984 R16 2.07452 -0.00005 0.00001 0.00008 0.00009 2.07461 R17 2.91545 0.00006 0.00007 -0.00039 -0.00032 2.91513 R18 2.07404 0.00000 0.00002 0.00009 0.00012 2.07415 R19 2.07379 -0.00004 -0.00002 0.00036 0.00032 2.07412 R20 2.07654 -0.00005 0.00000 -0.00002 -0.00002 2.07653 R21 2.08264 0.00003 0.00005 0.00024 0.00028 2.08292 R22 2.07925 -0.00002 0.00000 0.00005 0.00005 2.07930 R23 2.07740 -0.00012 -0.00001 -0.00058 -0.00059 2.07680 R24 2.06816 -0.00004 0.00003 -0.00011 -0.00009 2.06808 R25 2.06477 0.00003 0.00000 0.00032 0.00032 2.06509 R26 5.43457 0.00003 0.00872 -0.00253 0.00616 5.44074 R27 5.98494 -0.00014 -0.00773 -0.00031 -0.00798 5.97696 R28 9.23837 0.00018 -0.00689 0.02961 0.02270 9.26107 A1 1.89146 -0.00004 -0.00017 -0.00005 -0.00017 1.89129 A2 2.19502 -0.00004 -0.00065 0.00017 -0.00032 2.19470 A3 2.19632 0.00008 0.00061 -0.00027 0.00022 2.19654 A4 1.89366 0.00006 0.00006 0.00002 0.00005 1.89371 A5 2.15377 0.00056 0.00019 0.00191 0.00214 2.15591 A6 2.21681 -0.00062 -0.00040 -0.00233 -0.00270 2.21412 A7 1.87225 -0.00010 0.00007 -0.00016 -0.00009 1.87216 A8 2.13532 0.00000 -0.00021 -0.00003 -0.00024 2.13508 A9 2.27558 0.00010 0.00014 0.00019 0.00033 2.27591 A10 1.87108 0.00014 -0.00001 0.00055 0.00053 1.87161 A11 2.27407 -0.00004 0.00016 -0.00061 -0.00044 2.27363 A12 2.13803 -0.00010 -0.00015 0.00006 -0.00009 2.13794 A13 1.89497 -0.00007 0.00000 -0.00052 -0.00053 1.89445 A14 2.17558 0.00002 0.00030 0.00083 0.00106 2.17664 A15 2.19980 0.00004 -0.00035 -0.00002 -0.00029 2.19951 A16 1.94701 0.00001 -0.00017 -0.00079 -0.00096 1.94605 A17 1.91584 0.00000 0.00030 -0.00021 0.00006 1.91590 A18 1.88921 0.00007 -0.00068 0.00148 0.00080 1.89002 A19 1.91345 -0.00001 0.00012 0.00073 0.00088 1.91433 A20 1.91828 -0.00004 0.00047 -0.00255 -0.00209 1.91620 A21 1.87866 -0.00002 -0.00005 0.00141 0.00138 1.88004 A22 1.95172 0.00016 0.00006 0.00236 0.00242 1.95415 A23 1.86876 -0.00006 -0.00021 0.00038 0.00018 1.86894 A24 1.89396 -0.00003 0.00008 -0.00177 -0.00170 1.89226 A25 1.91351 -0.00003 0.00002 -0.00085 -0.00084 1.91266 A26 1.94481 -0.00008 0.00008 -0.00061 -0.00051 1.94430 A27 1.88846 0.00003 -0.00006 0.00048 0.00043 1.88889 A28 1.94029 0.00007 0.00012 -0.00017 -0.00005 1.94024 A29 1.92946 -0.00004 -0.00040 0.00099 0.00065 1.93012 A30 1.94107 -0.00003 0.00013 -0.00035 -0.00025 1.94082 A31 1.88527 -0.00001 0.00011 0.00045 0.00055 1.88582 A32 1.88301 -0.00003 0.00002 -0.00013 -0.00010 1.88291 A33 1.88252 0.00005 0.00003 -0.00082 -0.00082 1.88170 A34 1.95165 -0.00001 0.00004 0.00081 0.00090 1.95255 A35 1.92348 -0.00005 -0.00009 -0.00007 -0.00017 1.92332 A36 1.90392 0.00002 -0.00010 -0.00065 -0.00079 1.90314 A37 1.91385 0.00008 0.00020 0.00027 0.00043 1.91428 A38 1.90381 -0.00003 -0.00004 0.00007 0.00004 1.90385 A39 1.86496 -0.00001 -0.00002 -0.00049 -0.00049 1.86447 A40 1.88196 0.00013 -0.00009 0.00142 0.00133 1.88329 A41 1.92878 0.00001 0.00007 -0.00117 -0.00110 1.92768 A42 1.90568 -0.00012 -0.00004 0.00040 0.00036 1.90604 A43 1.91631 -0.00009 0.00002 -0.00057 -0.00055 1.91576 A44 1.92532 0.00002 0.00004 0.00006 0.00009 1.92541 A45 1.90576 0.00005 0.00000 -0.00012 -0.00012 1.90564 A46 1.23675 0.00012 0.00171 0.00298 0.00468 1.24143 A47 1.66503 0.00004 0.00181 -0.00058 0.00123 1.66626 A48 0.49923 -0.00008 0.00033 -0.00484 -0.00450 0.49473 A49 1.72564 -0.00002 -0.00633 -0.00321 -0.00967 1.71597 A50 2.57546 -0.00021 0.00048 -0.00264 -0.00220 2.57326 A51 2.12147 0.00000 0.00008 -0.00428 -0.00416 2.11731 D1 0.04841 0.00008 0.00078 0.00271 0.00348 0.05190 D2 2.99492 0.00000 0.00020 0.00036 0.00055 2.99547 D3 -3.12196 -0.00002 -0.00192 -0.00292 -0.00483 -3.12679 D4 -0.17545 -0.00009 -0.00250 -0.00526 -0.00776 -0.18321 D5 -0.04825 -0.00007 -0.00070 -0.00275 -0.00345 -0.05170 D6 -3.02691 -0.00003 -0.00037 -0.00457 -0.00495 -3.03186 D7 3.12215 0.00003 0.00204 0.00287 0.00488 3.12703 D8 0.14348 0.00006 0.00237 0.00105 0.00339 0.14687 D9 1.49705 0.00019 0.00308 0.00678 0.00989 1.50694 D10 -1.67823 0.00008 -0.00012 0.00020 0.00015 -1.67808 D11 -0.02986 -0.00005 -0.00056 -0.00160 -0.00215 -0.03201 D12 3.10429 0.00000 -0.00026 -0.00165 -0.00191 3.10238 D13 -2.96736 -0.00014 -0.00003 0.00023 0.00020 -2.96716 D14 0.16679 -0.00009 0.00027 0.00018 0.00044 0.16723 D15 -0.95341 0.00002 -0.00289 0.00836 0.00548 -0.94793 D16 1.14118 0.00000 -0.00287 0.00785 0.00498 1.14616 D17 -3.04551 -0.00001 -0.00286 0.00723 0.00438 -3.04114 D18 1.95587 0.00004 -0.00351 0.00597 0.00245 1.95833 D19 -2.23273 0.00002 -0.00350 0.00546 0.00196 -2.23077 D20 -0.13623 0.00001 -0.00348 0.00484 0.00136 -0.13488 D21 0.00032 0.00001 0.00013 -0.00010 0.00002 0.00034 D22 3.13599 0.00004 -0.00011 0.00097 0.00085 3.13683 D23 -3.13302 -0.00005 -0.00021 -0.00004 -0.00024 -3.13326 D24 0.00265 -0.00001 -0.00044 0.00103 0.00058 0.00323 D25 0.02935 0.00004 0.00035 0.00175 0.00211 0.03146 D26 3.00517 0.00000 0.00010 0.00370 0.00378 3.00895 D27 -3.10688 0.00001 0.00057 0.00079 0.00136 -3.10552 D28 -0.13107 -0.00003 0.00031 0.00274 0.00304 -0.12803 D29 1.80667 0.00001 0.00210 0.00095 0.00303 1.80970 D30 -0.28965 -0.00002 0.00216 0.00037 0.00252 -0.28713 D31 -2.32434 0.00000 0.00230 0.00051 0.00279 -2.32155 D32 -1.14361 0.00006 0.00243 -0.00116 0.00126 -1.14235 D33 3.04326 0.00003 0.00250 -0.00174 0.00075 3.04401 D34 1.00857 0.00005 0.00263 -0.00160 0.00103 1.00960 D35 -3.03209 0.00005 0.00247 -0.00564 -0.00319 -3.03528 D36 -0.96217 0.00006 0.00226 -0.00426 -0.00199 -0.96417 D37 1.12796 0.00003 0.00226 -0.00460 -0.00234 1.12561 D38 1.12657 0.00006 0.00222 -0.00590 -0.00369 1.12288 D39 -3.08669 0.00007 0.00202 -0.00451 -0.00250 -3.08920 D40 -0.99656 0.00004 0.00202 -0.00486 -0.00285 -0.99941 D41 -0.91943 0.00004 0.00250 -0.00832 -0.00584 -0.92527 D42 1.15049 0.00006 0.00230 -0.00694 -0.00465 1.14584 D43 -3.04257 0.00002 0.00230 -0.00728 -0.00500 -3.04757 D44 3.12445 -0.00001 0.00088 0.00245 0.00337 3.12783 D45 -1.02524 0.00005 0.00110 0.00330 0.00443 -1.02081 D46 1.01713 0.00002 0.00097 0.00228 0.00327 1.02041 D47 -1.03283 -0.00001 0.00123 0.00216 0.00341 -1.02942 D48 1.10066 0.00005 0.00145 0.00301 0.00446 1.10513 D49 -3.14015 0.00002 0.00132 0.00200 0.00331 -3.13684 D50 1.02882 -0.00006 0.00152 0.00280 0.00437 1.03319 D51 -3.12087 -0.00001 0.00175 0.00365 0.00542 -3.11545 D52 -1.07850 -0.00003 0.00162 0.00264 0.00427 -1.07423 D53 -0.14387 0.00010 -0.00280 0.02501 0.02213 -0.12174 D54 1.98650 0.00012 -0.00315 0.02341 0.02018 2.00668 D55 -2.21364 0.00008 -0.00277 0.02369 0.02086 -2.19277 D56 -3.13877 0.00002 0.00244 0.00280 0.00524 -3.13353 D57 1.00542 0.00003 0.00238 0.00216 0.00453 1.00995 D58 -1.03138 0.00001 0.00231 0.00255 0.00486 -1.02652 D59 -1.04503 0.00002 0.00239 0.00392 0.00634 -1.03869 D60 3.09916 0.00003 0.00233 0.00327 0.00563 3.10479 D61 1.06235 0.00001 0.00226 0.00367 0.00596 1.06831 D62 1.04576 0.00003 0.00225 0.00331 0.00557 1.05134 D63 -1.09323 0.00005 0.00219 0.00267 0.00486 -1.08837 D64 -3.13003 0.00003 0.00212 0.00306 0.00519 -3.12484 D65 0.26299 -0.00001 -0.00403 0.00009 -0.00397 0.25903 D66 2.38946 0.00004 -0.00406 0.00079 -0.00327 2.38619 D67 -1.86268 0.00003 -0.00396 0.00044 -0.00353 -1.86621 D68 1.01570 0.00001 -0.00046 0.00451 0.00392 1.01962 D69 1.27619 0.00000 -0.00004 0.00090 0.00073 1.27693 D70 0.18004 -0.00010 0.00137 -0.02446 -0.02322 0.15682 D71 -2.39635 -0.00004 0.00178 -0.02740 -0.02564 -2.42199 D72 -0.10170 0.00000 0.00308 -0.00251 0.00046 -0.10125 D73 0.43143 0.00009 0.00397 -0.00467 -0.00078 0.43065 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.029947 0.001800 NO RMS Displacement 0.007337 0.001200 NO Predicted change in Energy=-1.197198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876882 1.056151 -0.886664 2 7 0 1.793655 1.757565 -0.166913 3 6 0 1.173249 2.240670 0.992942 4 6 0 -0.145036 1.854413 0.941642 5 7 0 -0.321503 1.137368 -0.249073 6 6 0 -1.817681 -0.805039 0.282502 7 6 0 -1.542237 0.395380 -0.647673 8 6 0 -3.269370 -2.870187 0.685247 9 6 0 -2.999004 -1.656588 -0.227859 10 6 0 3.237258 1.745290 -0.456726 11 53 0 2.009077 -1.951169 -0.766089 12 1 0 1.060987 0.554910 -1.819648 13 1 0 1.708426 2.799024 1.742582 14 1 0 -0.947728 2.023930 1.639294 15 1 0 -2.032288 -0.445649 1.300690 16 1 0 -0.909887 -1.419498 0.329685 17 1 0 -1.381954 0.038086 -1.670589 18 1 0 -2.386790 1.096720 -0.657327 19 1 0 -4.105936 -3.471920 0.307371 20 1 0 -2.383748 -3.516125 0.741002 21 1 0 -3.517651 -2.551201 1.707047 22 1 0 -3.908759 -1.038878 -0.303363 23 1 0 -2.771543 -2.014047 -1.243334 24 1 0 3.570474 0.698101 -0.469189 25 1 0 3.436161 2.208533 -1.428069 26 1 0 3.764945 2.302161 0.321510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360329 0.000000 3 C 2.241392 1.401270 0.000000 4 C 2.241483 2.235351 1.374664 0.000000 5 N 1.359870 2.205739 2.234762 1.401105 0.000000 6 C 3.477304 4.450917 4.327439 3.210124 2.508798 7 C 2.519101 3.635223 3.670229 2.570384 1.483112 8 C 5.922705 6.912053 6.778820 5.670013 5.061953 9 C 4.776554 5.884703 5.838379 4.673328 3.869838 10 C 2.496224 1.472458 2.570422 3.661592 3.616278 11 I 3.215646 3.762994 4.622154 4.694572 3.903584 12 H 1.074987 2.171339 3.281014 3.281452 2.171922 13 H 3.262210 2.176712 1.077095 2.229152 3.293691 14 H 3.262862 3.293708 2.227845 1.076926 2.178091 15 H 3.937409 4.652510 4.193625 2.996819 2.799017 16 H 3.286470 4.201128 4.263355 3.417307 2.686768 17 H 2.598717 3.911794 4.298236 3.413614 2.086548 18 H 3.271971 4.260673 4.087284 2.855917 2.105644 19 H 6.837954 7.897951 7.808552 6.667897 5.989750 20 H 5.846940 6.788726 6.771735 5.821921 5.185373 21 H 6.249180 7.091344 6.743628 5.600876 5.258071 22 H 5.256591 6.352656 6.185681 4.907829 4.196118 23 H 4.781667 6.018702 6.218114 5.161167 4.113718 24 H 2.749168 2.090675 3.203753 4.139145 3.922868 25 H 2.858498 2.119366 3.314076 4.308817 4.081356 26 H 3.369441 2.102648 2.677964 3.984093 4.287349 6 7 8 9 10 6 C 0.000000 7 C 1.543406 0.000000 8 C 2.556255 3.927288 0.000000 9 C 1.543090 2.551271 1.542622 0.000000 10 C 5.709907 4.970140 8.058718 7.107469 0.000000 11 I 4.130041 4.258186 5.550944 5.045527 3.907421 12 H 3.815131 2.859327 6.062820 4.889585 2.830321 13 H 5.249242 4.696556 7.618160 6.774586 2.878305 14 H 3.255882 2.869815 5.500237 4.608709 4.688821 15 H 1.100874 2.177981 2.790613 2.176550 5.971335 16 H 1.097213 2.156126 2.792504 2.175195 5.275712 17 H 2.171470 1.095311 4.191701 2.751043 5.071994 18 H 2.196326 1.097834 4.279930 2.853060 5.664874 19 H 3.514112 4.737159 1.097596 2.192533 9.040222 20 H 2.807248 4.235142 1.097575 2.185202 7.791838 21 H 2.822819 4.257853 1.098850 2.193898 8.292801 22 H 2.184153 2.788562 2.177122 1.102234 7.670767 23 H 2.167886 2.769720 2.168001 1.100320 7.131414 24 H 5.644173 5.124774 7.800569 6.982896 1.098996 25 H 6.293689 5.355463 8.673156 7.602040 1.094379 26 H 6.389204 5.722002 8.738825 7.856494 1.092799 11 12 13 14 15 11 I 0.000000 12 H 2.879113 0.000000 13 H 5.380349 4.259661 0.000000 14 H 5.507266 4.261132 2.768862 0.000000 15 H 4.782342 4.506216 4.971531 2.718409 0.000000 16 H 3.162870 3.521685 5.162149 3.684251 1.775111 17 H 4.034148 2.501457 5.368702 3.884257 3.079843 18 H 5.350243 3.678548 5.042638 2.864453 2.517619 19 H 6.392057 6.887428 8.671296 6.477088 3.800659 20 H 4.900747 5.915780 7.591453 5.793211 3.140795 21 H 6.084502 6.561207 7.479175 5.247944 2.608596 22 H 6.005596 5.434857 7.104095 4.682138 2.538907 23 H 4.804795 4.649728 7.221598 5.285935 3.078705 24 H 3.089457 2.853379 3.573938 5.159232 5.985949 25 H 4.447236 2.920488 3.658795 5.353623 6.662938 26 H 4.728293 3.866372 2.548645 4.901352 6.489774 16 17 18 19 20 16 H 0.000000 17 H 2.519622 0.000000 18 H 3.080063 1.776823 0.000000 19 H 3.798376 4.863389 4.975799 0.000000 20 H 2.595629 4.410417 4.820132 1.776491 0.000000 21 H 3.158847 4.761726 4.491819 1.775640 1.774841 22 H 3.088504 3.068209 2.646216 2.516261 3.090810 23 H 2.508713 2.514907 3.188779 2.512107 2.518771 24 H 5.019568 5.138631 5.973549 8.770371 7.394392 25 H 5.927937 5.289980 5.978037 9.600132 8.446769 26 H 5.975355 5.965321 6.344687 9.761710 8.475544 21 22 23 24 25 21 H 0.000000 22 H 2.545944 0.000000 23 H 3.090301 1.768548 0.000000 24 H 8.095399 7.680074 6.940911 0.000000 25 H 8.991080 8.109161 7.509987 1.794128 0.000000 26 H 8.860645 8.392779 7.987745 1.798897 1.782664 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856636 1.300540 0.798016 2 7 0 -1.858537 1.839656 0.052332 3 6 0 -1.295452 2.729806 -0.871858 4 6 0 0.060090 2.750867 -0.644346 5 7 0 0.316568 1.873057 0.417146 6 6 0 2.420120 0.630832 -0.153830 7 6 0 1.655429 1.457706 0.901456 8 6 0 4.506680 -0.767181 -0.629503 9 6 0 3.744487 0.077229 0.412474 10 6 0 -3.241976 1.335561 0.063127 11 53 0 -0.915590 -1.801968 -0.045397 12 1 0 -0.977567 0.573351 1.580428 13 1 0 -1.889297 3.255916 -1.600343 14 1 0 0.840899 3.301300 -1.141468 15 1 0 2.626502 1.254220 -1.037413 16 1 0 1.777092 -0.198818 -0.473319 17 1 0 1.498677 0.851337 1.800038 18 1 0 2.215240 2.357611 1.187850 19 1 0 5.442125 -1.161666 -0.212321 20 1 0 3.895793 -1.617588 -0.958588 21 1 0 4.758307 -0.170527 -1.517286 22 1 0 4.384856 0.904196 0.760287 23 1 0 3.525759 -0.547579 1.291382 24 1 0 -3.211926 0.261257 -0.166570 25 1 0 -3.697986 1.491308 1.045707 26 1 0 -3.824854 1.868860 -0.691892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5952011 0.4790030 0.2835466 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 593.3245466969 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3466 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710470502 A.U. after 12 cycles Convg = 0.2955D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3466 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000358517 -0.000442579 -0.000310419 2 7 0.000245552 -0.000316408 -0.000064754 3 6 0.000167965 0.000213582 0.000311107 4 6 -0.000133791 0.000099534 0.000204264 5 7 0.000219671 -0.000059264 -0.000258239 6 6 0.000061956 0.000330570 0.000021301 7 6 -0.000008613 0.000044327 -0.000093589 8 6 0.000098818 -0.000122512 0.000173090 9 6 -0.000157082 0.000115365 -0.000121863 10 6 0.000011535 0.000240118 -0.000073415 11 53 0.000114515 0.000181950 0.000074515 12 1 -0.000028896 0.000340430 0.000234627 13 1 0.000005880 -0.000041021 -0.000030839 14 1 -0.000025268 -0.000014157 -0.000070831 15 1 -0.000023087 -0.000081839 -0.000032978 16 1 0.000216119 -0.000373576 0.000080296 17 1 -0.000023802 0.000086405 -0.000019681 18 1 0.000004189 -0.000086222 -0.000019137 19 1 0.000065063 -0.000036362 0.000048751 20 1 -0.000282859 0.000059892 -0.000049441 21 1 -0.000103227 0.000040261 -0.000064778 22 1 0.000041387 -0.000003122 0.000024416 23 1 -0.000047473 -0.000021319 0.000002851 24 1 -0.000032317 -0.000049577 0.000053141 25 1 0.000128279 -0.000025548 -0.000027279 26 1 -0.000155997 -0.000078929 0.000008885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442579 RMS 0.000154370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000410604 RMS 0.000084848 Search for a local minimum. Step number 51 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 DE= -2.22D-05 DEPred=-1.20D-05 R= 1.86D+00 SS= 1.41D+00 RLast= 6.60D-02 DXNew= 9.3895D-01 1.9808D-01 Trust test= 1.86D+00 RLast= 6.60D-02 DXMaxT set to 5.58D-01 ITU= 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 -1 ITU= 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00047 0.00092 0.00137 0.00175 0.00334 Eigenvalues --- 0.00444 0.00657 0.00948 0.00969 0.01226 Eigenvalues --- 0.01280 0.01780 0.01970 0.02569 0.02907 Eigenvalues --- 0.03488 0.03955 0.04569 0.04674 0.04943 Eigenvalues --- 0.05183 0.05480 0.05527 0.05749 0.06795 Eigenvalues --- 0.07044 0.07604 0.07795 0.08286 0.08443 Eigenvalues --- 0.09403 0.09765 0.11443 0.12351 0.12715 Eigenvalues --- 0.15114 0.15882 0.16098 0.16157 0.16359 Eigenvalues --- 0.16712 0.17217 0.18899 0.19105 0.23611 Eigenvalues --- 0.25313 0.26292 0.27704 0.28084 0.28950 Eigenvalues --- 0.33128 0.33545 0.34168 0.36011 0.36958 Eigenvalues --- 0.37050 0.37165 0.37200 0.37211 0.37231 Eigenvalues --- 0.37241 0.37243 0.37283 0.37300 0.37353 Eigenvalues --- 0.37761 0.38327 0.39925 0.42594 0.47109 Eigenvalues --- 0.48892 0.58399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-3.52787955D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.64600 0.04812 -0.04406 -0.62134 -0.02872 Iteration 1 RMS(Cart)= 0.02781568 RMS(Int)= 0.00041800 Iteration 2 RMS(Cart)= 0.00042644 RMS(Int)= 0.00012113 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00012113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57065 0.00014 0.00035 0.00050 0.00091 2.57156 R2 2.56978 -0.00017 0.00130 -0.00023 0.00124 2.57102 R3 2.03143 -0.00041 0.00051 -0.00178 -0.00115 2.03028 R4 2.64802 0.00023 -0.00017 0.00083 0.00061 2.64863 R5 2.78254 -0.00006 0.00027 -0.00040 -0.00013 2.78241 R6 2.59774 0.00017 -0.00124 -0.00001 -0.00134 2.59640 R7 2.03542 -0.00004 0.00013 -0.00009 0.00004 2.03546 R8 2.64771 0.00022 -0.00009 0.00059 0.00050 2.64821 R9 2.03509 -0.00003 0.00003 -0.00008 -0.00005 2.03504 R10 2.80267 0.00000 0.00004 0.00038 0.00039 2.80306 R11 2.91661 0.00010 -0.00068 0.00040 -0.00026 2.91635 R12 2.91602 0.00009 -0.00049 0.00064 0.00016 2.91618 R13 2.08035 -0.00005 0.00019 -0.00012 0.00007 2.08042 R14 2.07343 0.00025 -0.00142 0.00080 -0.00066 2.07277 R15 2.06984 -0.00002 0.00017 -0.00009 0.00008 2.06992 R16 2.07461 -0.00006 0.00028 -0.00013 0.00015 2.07475 R17 2.91513 0.00009 -0.00100 0.00045 -0.00056 2.91457 R18 2.07415 -0.00005 0.00034 -0.00017 0.00017 2.07432 R19 2.07412 -0.00013 0.00084 -0.00049 0.00034 2.07446 R20 2.07653 -0.00003 0.00016 -0.00018 -0.00002 2.07650 R21 2.08292 -0.00004 0.00036 -0.00010 0.00027 2.08319 R22 2.07930 -0.00001 0.00011 -0.00001 0.00010 2.07941 R23 2.07680 0.00002 -0.00042 -0.00013 -0.00055 2.07626 R24 2.06808 0.00005 -0.00009 -0.00003 -0.00012 2.06796 R25 2.06509 -0.00011 0.00041 -0.00022 0.00019 2.06528 R26 5.44074 -0.00001 0.02413 0.01168 0.03582 5.47656 R27 5.97696 -0.00014 -0.00333 0.02636 0.02296 5.99992 R28 9.26107 0.00019 0.03574 0.08383 0.11957 9.38064 A1 1.89129 0.00000 -0.00038 0.00013 -0.00040 1.89089 A2 2.19470 -0.00012 0.00081 0.00119 0.00147 2.19618 A3 2.19654 0.00012 -0.00065 -0.00159 -0.00192 2.19462 A4 1.89371 0.00004 -0.00031 -0.00010 -0.00035 1.89336 A5 2.15591 0.00012 0.00140 0.00154 0.00279 2.15870 A6 2.21412 -0.00016 -0.00292 -0.00223 -0.00525 2.20887 A7 1.87216 -0.00010 0.00057 -0.00032 0.00024 1.87241 A8 2.13508 0.00003 -0.00066 0.00001 -0.00064 2.13444 A9 2.27591 0.00008 0.00010 0.00030 0.00039 2.27631 A10 1.87161 -0.00002 0.00025 0.00033 0.00061 1.87222 A11 2.27363 0.00008 -0.00044 -0.00017 -0.00063 2.27300 A12 2.13794 -0.00005 0.00020 -0.00016 0.00002 2.13796 A13 1.89445 0.00009 -0.00040 -0.00019 -0.00060 1.89385 A14 2.17664 -0.00005 0.00103 -0.00063 0.00069 2.17733 A15 2.19951 -0.00004 -0.00024 0.00049 -0.00005 2.19946 A16 1.94605 -0.00003 -0.00197 0.00035 -0.00164 1.94441 A17 1.91590 0.00004 0.00097 -0.00038 0.00058 1.91647 A18 1.89002 0.00007 -0.00067 0.00159 0.00093 1.89095 A19 1.91433 -0.00004 0.00088 -0.00127 -0.00030 1.91403 A20 1.91620 0.00003 -0.00039 -0.00023 -0.00080 1.91540 A21 1.88004 -0.00006 0.00128 -0.00005 0.00134 1.88138 A22 1.95415 -0.00009 0.00294 0.00034 0.00326 1.95741 A23 1.86894 -0.00004 -0.00139 0.00016 -0.00118 1.86776 A24 1.89226 0.00012 -0.00012 0.00009 -0.00006 1.89219 A25 1.91266 0.00014 -0.00227 0.00056 -0.00170 1.91097 A26 1.94430 -0.00008 -0.00012 -0.00138 -0.00150 1.94280 A27 1.88889 -0.00004 0.00088 0.00029 0.00116 1.89005 A28 1.94024 0.00006 -0.00029 0.00025 -0.00009 1.94015 A29 1.93012 -0.00005 -0.00021 0.00097 0.00078 1.93089 A30 1.94082 0.00000 0.00016 -0.00042 -0.00022 1.94060 A31 1.88582 -0.00003 0.00105 -0.00070 0.00045 1.88628 A32 1.88291 -0.00003 -0.00017 -0.00026 -0.00042 1.88249 A33 1.88170 0.00006 -0.00053 0.00012 -0.00052 1.88118 A34 1.95255 -0.00010 0.00083 0.00035 0.00127 1.95382 A35 1.92332 0.00005 -0.00012 -0.00062 -0.00067 1.92265 A36 1.90314 0.00003 -0.00049 0.00055 -0.00006 1.90308 A37 1.91428 0.00002 0.00047 -0.00031 0.00009 1.91438 A38 1.90385 0.00001 -0.00011 0.00012 0.00002 1.90387 A39 1.86447 -0.00001 -0.00065 -0.00011 -0.00075 1.86371 A40 1.88329 -0.00009 0.00161 -0.00019 0.00141 1.88471 A41 1.92768 0.00024 -0.00216 0.00068 -0.00148 1.92620 A42 1.90604 -0.00022 0.00094 -0.00135 -0.00041 1.90563 A43 1.91576 -0.00002 -0.00152 -0.00135 -0.00286 1.91290 A44 1.92541 0.00006 0.00196 0.00220 0.00415 1.92956 A45 1.90564 0.00003 -0.00078 0.00002 -0.00077 1.90487 A46 1.24143 0.00004 0.01126 0.00456 0.01573 1.25715 A47 1.66626 -0.00005 0.00386 -0.00343 0.00029 1.66655 A48 0.49473 -0.00009 -0.00499 -0.00988 -0.01511 0.47962 A49 1.71597 -0.00016 -0.02854 -0.01397 -0.04251 1.67347 A50 2.57326 -0.00015 -0.01041 -0.01307 -0.02392 2.54935 A51 2.11731 0.00007 -0.00859 -0.00984 -0.01856 2.09875 D1 0.05190 -0.00001 0.00535 0.00244 0.00781 0.05970 D2 2.99547 -0.00001 -0.00467 -0.00181 -0.00654 2.98893 D3 -3.12679 -0.00003 -0.00610 -0.00517 -0.01126 -3.13804 D4 -0.18321 -0.00003 -0.01612 -0.00942 -0.02560 -0.20882 D5 -0.05170 0.00002 -0.00489 -0.00238 -0.00728 -0.05898 D6 -3.03186 0.00003 -0.00724 -0.00034 -0.00755 -3.03941 D7 3.12703 0.00005 0.00653 0.00516 0.01167 3.13870 D8 0.14687 0.00005 0.00419 0.00720 0.01140 0.15827 D9 1.50694 -0.00011 0.01511 0.00321 0.01827 1.52522 D10 -1.67808 -0.00014 0.00172 -0.00565 -0.00398 -1.68206 D11 -0.03201 -0.00001 -0.00376 -0.00154 -0.00532 -0.03733 D12 3.10238 0.00001 -0.00300 -0.00307 -0.00606 3.09632 D13 -2.96716 -0.00005 0.00610 0.00233 0.00836 -2.95880 D14 0.16723 -0.00004 0.00686 0.00080 0.00762 0.17485 D15 -0.94793 -0.00008 -0.02330 -0.02158 -0.04489 -0.99282 D16 1.14616 -0.00001 -0.02543 -0.02294 -0.04838 1.09778 D17 -3.04114 0.00004 -0.02714 -0.02334 -0.05049 -3.09163 D18 1.95833 -0.00004 -0.03482 -0.02626 -0.06107 1.89726 D19 -2.23077 0.00002 -0.03694 -0.02762 -0.06455 -2.29532 D20 -0.13488 0.00007 -0.03865 -0.02803 -0.06667 -0.20155 D21 0.00034 0.00002 0.00074 0.00008 0.00082 0.00117 D22 3.13683 0.00001 0.00161 0.00079 0.00242 3.13926 D23 -3.13326 0.00001 -0.00010 0.00178 0.00166 -3.13160 D24 0.00323 -0.00001 0.00077 0.00249 0.00326 0.00649 D25 0.03146 -0.00003 0.00253 0.00141 0.00395 0.03541 D26 3.00895 -0.00003 0.00506 -0.00080 0.00431 3.01326 D27 -3.10552 -0.00001 0.00174 0.00077 0.00250 -3.10302 D28 -0.12803 -0.00002 0.00428 -0.00144 0.00286 -0.12516 D29 1.80970 0.00010 0.02081 0.01464 0.03547 1.84517 D30 -0.28713 0.00001 0.02276 0.01364 0.03640 -0.25073 D31 -2.32155 0.00002 0.02252 0.01318 0.03569 -2.28585 D32 -1.14235 0.00009 0.01804 0.01712 0.03519 -1.10716 D33 3.04401 0.00000 0.01999 0.01613 0.03611 3.08012 D34 1.00960 0.00001 0.01975 0.01566 0.03540 1.04500 D35 -3.03528 0.00002 -0.00025 -0.01127 -0.01147 -3.04675 D36 -0.96417 0.00000 -0.00161 -0.01049 -0.01201 -0.97617 D37 1.12561 -0.00002 -0.00208 -0.01064 -0.01262 1.11300 D38 1.12288 0.00006 -0.00071 -0.00964 -0.01039 1.11248 D39 -3.08920 0.00004 -0.00207 -0.00886 -0.01093 -3.10013 D40 -0.99941 0.00002 -0.00254 -0.00901 -0.01155 -1.01096 D41 -0.92527 0.00008 -0.00240 -0.01028 -0.01286 -0.93814 D42 1.14584 0.00005 -0.00377 -0.00950 -0.01340 1.13243 D43 -3.04757 0.00004 -0.00424 -0.00965 -0.01402 -3.06158 D44 3.12783 0.00002 -0.00129 0.00497 0.00365 3.13147 D45 -1.02081 0.00002 -0.00020 0.00438 0.00417 -1.01664 D46 1.02041 0.00005 -0.00135 0.00421 0.00284 1.02325 D47 -1.02942 0.00002 -0.00077 0.00385 0.00308 -1.02634 D48 1.10513 0.00002 0.00031 0.00326 0.00360 1.10873 D49 -3.13684 0.00005 -0.00084 0.00310 0.00228 -3.13457 D50 1.03319 -0.00006 0.00109 0.00289 0.00406 1.03725 D51 -3.11545 -0.00006 0.00217 0.00230 0.00458 -3.11087 D52 -1.07423 -0.00003 0.00102 0.00214 0.00325 -1.07098 D53 -0.12174 0.00006 0.01701 0.02138 0.03836 -0.08338 D54 2.00668 0.00008 0.01392 0.02269 0.03645 2.04313 D55 -2.19277 0.00002 0.01551 0.02100 0.03643 -2.15634 D56 -3.13353 0.00006 -0.00373 0.00245 -0.00116 -3.13469 D57 1.00995 0.00004 -0.00446 0.00322 -0.00124 1.00871 D58 -1.02652 0.00004 -0.00388 0.00346 -0.00040 -1.02693 D59 -1.03869 0.00003 -0.00273 0.00238 -0.00014 -1.03883 D60 3.10479 0.00001 -0.00347 0.00315 -0.00022 3.10457 D61 1.06831 0.00001 -0.00288 0.00338 0.00062 1.06893 D62 1.05134 0.00006 -0.00343 0.00289 -0.00042 1.05092 D63 -1.08837 0.00005 -0.00417 0.00366 -0.00050 -1.08887 D64 -3.12484 0.00004 -0.00358 0.00390 0.00034 -3.12450 D65 0.25903 0.00007 0.00476 0.00010 0.00495 0.26398 D66 2.38619 0.00009 0.00495 0.00055 0.00561 2.39181 D67 -1.86621 0.00006 0.00502 -0.00005 0.00508 -1.86112 D68 1.01962 -0.00002 0.00341 0.00289 0.00696 1.02658 D69 1.27693 -0.00004 0.00590 -0.00318 0.00286 1.27979 D70 0.15682 -0.00006 -0.02196 -0.01899 -0.04050 0.11632 D71 -2.42199 -0.00001 -0.01053 -0.02180 -0.03238 -2.45437 D72 -0.10125 0.00000 -0.01486 0.00296 -0.01190 -0.11315 D73 0.43065 0.00005 -0.00181 0.00107 -0.00116 0.42949 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.133582 0.001800 NO RMS Displacement 0.027886 0.001200 NO Predicted change in Energy=-2.342731D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884607 1.063385 -0.896145 2 7 0 1.797639 1.767464 -0.173336 3 6 0 1.181458 2.218786 1.001864 4 6 0 -0.131640 1.817203 0.954375 5 7 0 -0.310621 1.121308 -0.248761 6 6 0 -1.818461 -0.815531 0.283429 7 6 0 -1.528041 0.376427 -0.652824 8 6 0 -3.298685 -2.860463 0.691296 9 6 0 -3.006639 -1.656991 -0.228014 10 6 0 3.240834 1.773714 -0.465014 11 53 0 2.027072 -1.913985 -0.750023 12 1 0 1.062565 0.590277 -1.844188 13 1 0 1.716997 2.767811 1.758142 14 1 0 -0.930012 1.964257 1.661967 15 1 0 -2.034224 -0.448479 1.298673 16 1 0 -0.918157 -1.439786 0.336956 17 1 0 -1.355881 0.008607 -1.670108 18 1 0 -2.371707 1.078553 -0.678442 19 1 0 -4.140903 -3.453590 0.312113 20 1 0 -2.422023 -3.517763 0.758273 21 1 0 -3.549711 -2.531051 1.709097 22 1 0 -3.908067 -1.028350 -0.314432 23 1 0 -2.777264 -2.024311 -1.239590 24 1 0 3.596190 0.734324 -0.441589 25 1 0 3.427589 2.203334 -1.453992 26 1 0 3.757086 2.372849 0.289270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360812 0.000000 3 C 2.241765 1.401595 0.000000 4 C 2.241745 2.235246 1.373954 0.000000 5 N 1.360526 2.206348 2.234910 1.401371 0.000000 6 C 3.496899 4.467291 4.326979 3.197941 2.511604 7 C 2.520315 3.636625 3.670649 2.570770 1.483316 8 C 5.951175 6.938143 6.779890 5.655081 5.066234 9 C 4.794647 5.900082 5.837328 4.661940 3.871419 10 C 2.498449 1.472388 2.567266 3.659254 3.617352 11 I 3.192384 3.733400 4.567709 4.635383 3.863817 12 H 1.074376 2.172061 3.281187 3.280765 2.170949 13 H 3.262388 2.176649 1.077119 2.228711 3.293914 14 H 3.263181 3.293501 2.226842 1.076899 2.178323 15 H 3.952535 4.664803 4.188437 2.978536 2.798140 16 H 3.322102 4.233486 4.270320 3.407020 2.696547 17 H 2.594486 3.908784 4.296791 3.414336 2.085880 18 H 3.263618 4.255958 4.092498 2.868727 2.105832 19 H 6.864307 7.922207 7.808914 6.653417 5.992940 20 H 5.887090 6.826938 6.778821 5.809146 5.195490 21 H 6.274586 7.114418 6.741297 5.582126 5.259718 22 H 5.261509 6.355437 6.178980 4.895758 4.191296 23 H 4.802200 6.036903 6.220890 5.154613 4.118372 24 H 2.769040 2.091440 3.180898 4.125294 3.930663 25 H 2.842083 2.118206 3.328148 4.314792 4.074012 26 H 3.372097 2.102362 2.676823 3.984130 4.289764 6 7 8 9 10 6 C 0.000000 7 C 1.543268 0.000000 8 C 2.557179 3.926741 0.000000 9 C 1.543176 2.549804 1.542325 0.000000 10 C 5.732437 4.972912 8.098022 7.131397 0.000000 11 I 4.130708 4.230162 5.597938 5.067227 3.892759 12 H 3.847514 2.859427 6.112020 4.921448 2.836811 13 H 5.245435 4.696993 7.613980 6.770260 2.872756 14 H 3.227528 2.870035 5.461752 4.582340 4.685757 15 H 1.100909 2.178309 2.790240 2.176434 5.989572 16 H 1.096862 2.156444 2.794780 2.174425 5.316667 17 H 2.170136 1.095353 4.193123 2.752972 5.069284 18 H 2.195184 1.097911 4.272157 2.844157 5.659454 19 H 3.514813 4.735735 1.097684 2.192273 9.078474 20 H 2.809238 4.237348 1.097755 2.185638 7.846280 21 H 2.823608 4.256671 1.098838 2.193469 8.328821 22 H 2.183846 2.784319 2.177033 1.102375 7.679911 23 H 2.167957 2.769187 2.167799 1.100374 7.158384 24 H 5.678569 5.141056 7.857813 7.025763 1.098707 25 H 6.297080 5.342072 8.688329 7.602921 1.094316 26 H 6.422813 5.727635 8.793923 7.890194 1.092897 11 12 13 14 15 11 I 0.000000 12 H 2.898069 0.000000 13 H 5.320361 4.259895 0.000000 14 H 5.440846 4.260435 2.767961 0.000000 15 H 4.779015 4.532845 4.962589 2.678163 0.000000 16 H 3.175022 3.577961 5.164075 3.652848 1.775723 17 H 3.998411 2.493496 5.367372 3.886985 3.079405 18 H 5.320683 3.659453 5.050547 2.887987 2.520854 19 H 6.445343 6.933872 8.666708 6.440885 3.800276 20 H 4.964022 5.982571 7.592079 5.752852 3.140530 21 H 6.126055 6.606180 7.471181 5.203156 2.608114 22 H 6.016641 5.446769 7.095615 4.661616 2.539616 23 H 4.830476 4.684645 7.221441 5.266882 3.078658 24 H 3.093672 2.899532 3.536276 5.140446 6.010748 25 H 4.405603 2.889212 3.682738 5.362373 6.666384 26 H 4.738146 3.871646 2.544708 4.901034 6.520586 16 17 18 19 20 16 H 0.000000 17 H 2.513513 0.000000 18 H 3.079914 1.777664 0.000000 19 H 3.800279 4.865425 4.965036 0.000000 20 H 2.599445 4.412367 4.815891 1.776999 0.000000 21 H 3.162073 4.762539 4.485229 1.775430 1.774640 22 H 3.087580 3.070308 2.632860 2.515663 3.091311 23 H 2.506681 2.517624 3.179171 2.511998 2.519535 24 H 5.070721 5.153535 5.982506 8.830023 7.465843 25 H 5.946875 5.267363 5.958057 9.612596 8.476027 26 H 6.032939 5.964162 6.338278 9.814588 8.549893 21 22 23 24 25 21 H 0.000000 22 H 2.545820 0.000000 23 H 3.090019 1.768211 0.000000 24 H 8.145675 7.709544 6.990550 0.000000 25 H 9.005678 8.096557 7.511268 1.792031 0.000000 26 H 8.913665 8.407567 8.023101 1.801335 1.782208 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856632 1.293304 0.809778 2 7 0 -1.855593 1.834923 0.061090 3 6 0 -1.284297 2.695959 -0.885856 4 6 0 0.071852 2.702888 -0.665489 5 7 0 0.322345 1.844938 0.413869 6 6 0 2.435456 0.610902 -0.151880 7 6 0 1.658445 1.426035 0.903340 8 6 0 4.543144 -0.759119 -0.620770 9 6 0 3.762881 0.069955 0.419707 10 6 0 -3.244830 1.347410 0.077772 11 53 0 -0.931042 -1.780512 -0.048963 12 1 0 -0.982766 0.592306 1.614126 13 1 0 -1.874670 3.213138 -1.623536 14 1 0 0.857107 3.232562 -1.177865 15 1 0 2.639980 1.239389 -1.032320 16 1 0 1.803683 -0.225032 -0.476200 17 1 0 1.494768 0.809352 1.793683 18 1 0 2.214965 2.323615 1.203417 19 1 0 5.480955 -1.143132 -0.198923 20 1 0 3.946002 -1.615766 -0.959358 21 1 0 4.793374 -0.154554 -1.503567 22 1 0 4.390281 0.903064 0.776818 23 1 0 3.546138 -0.562021 1.294036 24 1 0 -3.233425 0.281213 -0.187275 25 1 0 -3.680702 1.473500 1.073586 26 1 0 -3.833838 1.916443 -0.645896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6069498 0.4739120 0.2847244 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 593.4299667726 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710490320 A.U. after 12 cycles Convg = 0.3463D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15695. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522085 -0.000332504 0.000025503 2 7 0.000529394 -0.000259514 0.000188063 3 6 0.000399625 0.000259583 0.000143718 4 6 -0.000647046 0.000071331 0.000093346 5 7 0.000289259 -0.000229051 -0.000079818 6 6 0.000004812 0.000277110 -0.000043076 7 6 0.000250139 0.000173900 -0.000177358 8 6 0.000086985 -0.000225022 0.000336523 9 6 -0.000291410 0.000336722 -0.000340241 10 6 -0.000342830 0.000330475 -0.000363501 11 53 0.000148922 -0.000079663 0.000020822 12 1 0.000098157 0.000383610 0.000121263 13 1 -0.000047903 -0.000008442 -0.000055314 14 1 -0.000019713 -0.000023881 -0.000079787 15 1 0.000001299 -0.000185745 -0.000056473 16 1 0.000423193 -0.000236152 0.000250929 17 1 -0.000082299 0.000194157 -0.000030765 18 1 -0.000045122 -0.000115652 -0.000049812 19 1 0.000154347 -0.000049103 0.000051648 20 1 -0.000367003 0.000116340 -0.000116241 21 1 -0.000104458 0.000043955 -0.000035826 22 1 0.000078685 -0.000100454 0.000093115 23 1 -0.000040817 0.000001314 0.000010404 24 1 0.000019415 -0.000165445 0.000130546 25 1 0.000132439 0.000017949 -0.000021864 26 1 -0.000105986 -0.000195817 -0.000015806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647046 RMS 0.000214634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000511103 RMS 0.000113001 Search for a local minimum. Step number 52 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 51 52 DE= -1.98D-05 DEPred=-2.34D-05 R= 8.46D-01 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 9.3895D-01 7.1462D-01 Trust test= 8.46D-01 RLast= 2.38D-01 DXMaxT set to 7.15D-01 ITU= 1 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 1 ITU= -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00060 0.00085 0.00131 0.00161 0.00333 Eigenvalues --- 0.00440 0.00647 0.00948 0.01022 0.01239 Eigenvalues --- 0.01283 0.01756 0.02009 0.02608 0.03083 Eigenvalues --- 0.03493 0.03994 0.04547 0.04675 0.04919 Eigenvalues --- 0.05233 0.05472 0.05506 0.05743 0.06777 Eigenvalues --- 0.07007 0.07598 0.07797 0.08263 0.08505 Eigenvalues --- 0.09420 0.09757 0.11458 0.12387 0.12719 Eigenvalues --- 0.15054 0.15875 0.16049 0.16146 0.16320 Eigenvalues --- 0.16652 0.17104 0.18756 0.19057 0.23681 Eigenvalues --- 0.25452 0.26329 0.27689 0.28034 0.29279 Eigenvalues --- 0.33321 0.33563 0.34118 0.35997 0.36984 Eigenvalues --- 0.37073 0.37160 0.37208 0.37212 0.37232 Eigenvalues --- 0.37243 0.37244 0.37284 0.37296 0.37360 Eigenvalues --- 0.37802 0.38277 0.39700 0.43092 0.47752 Eigenvalues --- 0.50091 0.59017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-3.59716170D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07870 0.02470 -0.46548 -0.03603 0.39810 Iteration 1 RMS(Cart)= 0.00896260 RMS(Int)= 0.00007131 Iteration 2 RMS(Cart)= 0.00006191 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57156 -0.00002 -0.00013 -0.00030 -0.00045 2.57111 R2 2.57102 -0.00030 -0.00078 0.00000 -0.00086 2.57016 R3 2.03028 -0.00022 -0.00034 0.00024 -0.00019 2.03009 R4 2.64863 0.00020 0.00013 0.00014 0.00027 2.64890 R5 2.78241 -0.00026 0.00013 0.00011 0.00024 2.78265 R6 2.59640 0.00051 0.00031 0.00007 0.00041 2.59680 R7 2.03546 -0.00007 -0.00002 -0.00002 -0.00004 2.03542 R8 2.64821 0.00006 0.00023 -0.00002 0.00021 2.64842 R9 2.03504 -0.00004 -0.00001 0.00000 -0.00001 2.03503 R10 2.80306 -0.00020 0.00037 -0.00023 0.00015 2.80321 R11 2.91635 0.00014 0.00009 0.00017 0.00024 2.91659 R12 2.91618 0.00015 0.00035 0.00018 0.00055 2.91673 R13 2.08042 -0.00011 -0.00002 0.00002 -0.00001 2.08041 R14 2.07277 0.00038 0.00085 -0.00001 0.00092 2.07369 R15 2.06992 -0.00005 -0.00003 -0.00001 -0.00004 2.06987 R16 2.07475 -0.00004 -0.00013 0.00023 0.00010 2.07486 R17 2.91457 0.00024 0.00037 -0.00007 0.00026 2.91483 R18 2.07432 -0.00011 -0.00012 0.00005 -0.00008 2.07425 R19 2.07446 -0.00024 -0.00031 0.00008 -0.00027 2.07419 R20 2.07650 0.00000 -0.00010 0.00015 0.00005 2.07655 R21 2.08319 -0.00014 -0.00005 0.00000 -0.00006 2.08313 R22 2.07941 -0.00002 -0.00003 0.00004 0.00001 2.07942 R23 2.07626 0.00015 -0.00011 0.00034 0.00024 2.07649 R24 2.06796 0.00006 0.00000 0.00014 0.00014 2.06810 R25 2.06528 -0.00017 -0.00006 -0.00004 -0.00010 2.06518 R26 5.47656 0.00014 -0.01750 0.00183 -0.01568 5.46088 R27 5.99992 -0.00013 0.00941 0.01259 0.02207 6.02199 R28 9.38064 0.00017 0.00955 0.03741 0.04695 9.42760 A1 1.89089 0.00014 0.00025 0.00003 0.00033 1.89123 A2 2.19618 -0.00026 -0.00014 -0.00117 -0.00113 2.19504 A3 2.19462 0.00012 0.00001 0.00098 0.00089 2.19551 A4 1.89336 -0.00003 0.00015 -0.00015 -0.00001 1.89335 A5 2.15870 -0.00026 0.00060 0.00007 0.00073 2.15943 A6 2.20887 0.00030 0.00012 0.00048 0.00065 2.20952 A7 1.87241 -0.00011 -0.00040 0.00026 -0.00014 1.87226 A8 2.13444 0.00007 0.00025 -0.00028 -0.00003 2.13441 A9 2.27631 0.00005 0.00015 0.00003 0.00018 2.27648 A10 1.87222 -0.00014 0.00009 -0.00038 -0.00029 1.87192 A11 2.27300 0.00014 0.00006 0.00055 0.00061 2.27361 A12 2.13796 0.00000 -0.00015 -0.00016 -0.00031 2.13765 A13 1.89385 0.00013 -0.00002 0.00025 0.00022 1.89407 A14 2.17733 -0.00007 -0.00029 0.00075 0.00039 2.17772 A15 2.19946 -0.00005 0.00031 -0.00051 -0.00013 2.19933 A16 1.94441 -0.00006 0.00049 -0.00083 -0.00037 1.94404 A17 1.91647 0.00009 -0.00067 0.00011 -0.00059 1.91588 A18 1.89095 0.00006 0.00119 0.00085 0.00204 1.89300 A19 1.91403 -0.00008 -0.00012 -0.00075 -0.00085 1.91318 A20 1.91540 0.00005 -0.00092 0.00172 0.00081 1.91620 A21 1.88138 -0.00007 0.00003 -0.00108 -0.00104 1.88034 A22 1.95741 -0.00015 -0.00018 0.00072 0.00054 1.95795 A23 1.86776 0.00003 0.00094 -0.00056 0.00040 1.86816 A24 1.89219 0.00010 -0.00095 0.00052 -0.00044 1.89175 A25 1.91097 0.00014 0.00075 0.00029 0.00103 1.91199 A26 1.94280 -0.00003 -0.00029 -0.00056 -0.00083 1.94197 A27 1.89005 -0.00010 -0.00024 -0.00047 -0.00070 1.88934 A28 1.94015 0.00006 0.00009 -0.00022 -0.00013 1.94002 A29 1.93089 -0.00003 0.00072 -0.00011 0.00062 1.93151 A30 1.94060 0.00002 -0.00034 0.00016 -0.00020 1.94041 A31 1.88628 -0.00008 -0.00036 -0.00038 -0.00073 1.88555 A32 1.88249 -0.00002 0.00000 0.00000 0.00000 1.88249 A33 1.88118 0.00006 -0.00013 0.00057 0.00042 1.88160 A34 1.95382 -0.00015 0.00014 -0.00013 0.00006 1.95388 A35 1.92265 0.00011 -0.00013 -0.00020 -0.00032 1.92232 A36 1.90308 0.00003 -0.00005 0.00058 0.00049 1.90357 A37 1.91438 -0.00001 -0.00018 -0.00060 -0.00081 1.91357 A38 1.90387 0.00005 0.00016 0.00026 0.00042 1.90430 A39 1.86371 -0.00001 0.00006 0.00012 0.00019 1.86390 A40 1.88471 -0.00012 -0.00017 0.00064 0.00047 1.88518 A41 1.92620 0.00024 0.00063 0.00011 0.00074 1.92695 A42 1.90563 -0.00012 -0.00045 -0.00005 -0.00049 1.90513 A43 1.91290 0.00003 0.00047 0.00029 0.00076 1.91366 A44 1.92956 -0.00003 -0.00098 -0.00093 -0.00191 1.92766 A45 1.90487 0.00001 0.00047 -0.00007 0.00041 1.90528 A46 1.25715 -0.00007 -0.00577 0.00106 -0.00463 1.25252 A47 1.66655 -0.00013 -0.00445 -0.00223 -0.00656 1.65999 A48 0.47962 -0.00007 -0.00097 -0.00384 -0.00469 0.47493 A49 1.67347 0.00000 0.01595 -0.00216 0.01368 1.68714 A50 2.54935 -0.00008 0.00376 -0.00380 -0.00013 2.54921 A51 2.09875 0.00012 0.00172 -0.00375 -0.00201 2.09674 D1 0.05970 -0.00002 -0.00155 -0.00007 -0.00162 0.05808 D2 2.98893 0.00008 0.00309 0.00189 0.00500 2.99393 D3 -3.13804 -0.00007 0.00306 -0.00300 0.00009 -3.13796 D4 -0.20882 0.00003 0.00770 -0.00104 0.00671 -0.20210 D5 -0.05898 0.00002 0.00126 0.00029 0.00155 -0.05744 D6 -3.03941 -0.00004 0.00128 -0.00279 -0.00152 -3.04094 D7 3.13870 0.00008 -0.00338 0.00330 -0.00008 3.13862 D8 0.15827 0.00003 -0.00336 0.00022 -0.00315 0.15512 D9 1.52522 -0.00011 -0.00684 0.00303 -0.00382 1.52139 D10 -1.68206 -0.00017 -0.00143 -0.00044 -0.00186 -1.68392 D11 -0.03733 0.00001 0.00126 -0.00020 0.00107 -0.03625 D12 3.09632 0.00003 0.00076 0.00065 0.00140 3.09772 D13 -2.95880 0.00000 -0.00368 -0.00216 -0.00580 -2.96461 D14 0.17485 0.00002 -0.00419 -0.00132 -0.00548 0.16937 D15 -0.99282 -0.00011 0.01738 0.00186 0.01924 -0.97358 D16 1.09778 -0.00001 0.01822 0.00267 0.02090 1.11868 D17 -3.09163 0.00007 0.01891 0.00262 0.02154 -3.07008 D18 1.89726 -0.00005 0.02294 0.00409 0.02701 1.92427 D19 -2.29532 0.00005 0.02378 0.00490 0.02867 -2.26665 D20 -0.20155 0.00013 0.02447 0.00485 0.02932 -0.17223 D21 0.00117 0.00001 -0.00047 0.00038 -0.00010 0.00106 D22 3.13926 0.00002 -0.00036 0.00016 -0.00020 3.13905 D23 -3.13160 -0.00001 0.00009 -0.00056 -0.00047 -3.13207 D24 0.00649 0.00000 0.00020 -0.00078 -0.00057 0.00592 D25 0.03541 -0.00002 -0.00047 -0.00042 -0.00089 0.03452 D26 3.01326 0.00003 -0.00056 0.00285 0.00229 3.01555 D27 -3.10302 -0.00003 -0.00058 -0.00023 -0.00080 -3.10382 D28 -0.12516 0.00002 -0.00067 0.00305 0.00238 -0.12279 D29 1.84517 0.00004 -0.01103 0.00317 -0.00788 1.83729 D30 -0.25073 -0.00007 -0.01245 0.00274 -0.00972 -0.26045 D31 -2.28585 -0.00002 -0.01218 0.00331 -0.00888 -2.29473 D32 -1.10716 -0.00004 -0.01096 -0.00054 -0.01153 -1.11869 D33 3.08012 -0.00015 -0.01238 -0.00097 -0.01337 3.06676 D34 1.04500 -0.00010 -0.01211 -0.00040 -0.01253 1.03247 D35 -3.04675 -0.00009 -0.00346 -0.00440 -0.00788 -3.05462 D36 -0.97617 -0.00005 -0.00192 -0.00445 -0.00637 -0.98254 D37 1.11300 -0.00009 -0.00191 -0.00518 -0.00710 1.10590 D38 1.11248 -0.00001 -0.00317 -0.00297 -0.00616 1.10632 D39 -3.10013 0.00003 -0.00163 -0.00301 -0.00465 -3.10478 D40 -1.01096 -0.00002 -0.00162 -0.00375 -0.00538 -1.01634 D41 -0.93814 -0.00002 -0.00352 -0.00222 -0.00576 -0.94390 D42 1.13243 0.00002 -0.00197 -0.00227 -0.00426 1.12818 D43 -3.06158 -0.00003 -0.00196 -0.00301 -0.00498 -3.06657 D44 3.13147 0.00002 0.00329 0.00368 0.00700 3.13847 D45 -1.01664 -0.00003 0.00306 0.00268 0.00577 -1.01087 D46 1.02325 0.00004 0.00303 0.00305 0.00610 1.02934 D47 -1.02634 0.00004 0.00269 0.00275 0.00544 -1.02091 D48 1.10873 0.00000 0.00246 0.00176 0.00421 1.11294 D49 -3.13457 0.00006 0.00243 0.00212 0.00454 -3.13003 D50 1.03725 -0.00006 0.00209 0.00201 0.00414 1.04139 D51 -3.11087 -0.00010 0.00187 0.00101 0.00291 -3.10795 D52 -1.07098 -0.00004 0.00183 0.00138 0.00324 -1.06774 D53 -0.08338 0.00002 0.00518 0.00676 0.01182 -0.07156 D54 2.04313 0.00002 0.00596 0.00733 0.01315 2.05628 D55 -2.15634 -0.00009 0.00531 0.00676 0.01197 -2.14437 D56 -3.13469 0.00009 0.00407 0.00061 0.00469 -3.13000 D57 1.00871 0.00007 0.00427 0.00137 0.00564 1.01435 D58 -1.02693 0.00006 0.00421 0.00142 0.00563 -1.02129 D59 -1.03883 0.00001 0.00416 -0.00010 0.00410 -1.03473 D60 3.10457 -0.00001 0.00436 0.00066 0.00505 3.10962 D61 1.06893 -0.00002 0.00429 0.00072 0.00504 1.07398 D62 1.05092 0.00007 0.00425 0.00065 0.00491 1.05582 D63 -1.08887 0.00005 0.00445 0.00141 0.00586 -1.08301 D64 -3.12450 0.00004 0.00438 0.00146 0.00585 -3.11865 D65 0.26398 0.00011 -0.00354 0.00198 -0.00159 0.26239 D66 2.39181 0.00011 -0.00322 0.00139 -0.00184 2.38997 D67 -1.86112 0.00007 -0.00348 0.00149 -0.00200 -1.86312 D68 1.02658 -0.00010 0.00138 -0.00007 0.00104 1.02763 D69 1.27979 -0.00014 -0.00267 -0.00209 -0.00475 1.27503 D70 0.11632 0.00004 -0.00239 -0.00644 -0.00895 0.10737 D71 -2.45437 0.00002 -0.01050 -0.00659 -0.01722 -2.47159 D72 -0.11315 0.00005 0.00823 -0.00120 0.00693 -0.10621 D73 0.42949 0.00001 -0.00073 -0.00125 -0.00209 0.42740 Item Value Threshold Converged? Maximum Force 0.000511 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.041738 0.001800 NO RMS Displacement 0.008955 0.001200 NO Predicted change in Energy=-6.362787D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887153 1.058607 -0.892549 2 7 0 1.798281 1.766304 -0.171320 3 6 0 1.178826 2.224842 0.999530 4 6 0 -0.134168 1.822311 0.950996 5 7 0 -0.309232 1.118924 -0.248485 6 6 0 -1.813557 -0.822415 0.280201 7 6 0 -1.526181 0.373144 -0.652600 8 6 0 -3.304624 -2.858744 0.694108 9 6 0 -3.008717 -1.657220 -0.226744 10 6 0 3.241588 1.777134 -0.462937 11 53 0 2.041655 -1.920731 -0.765023 12 1 0 1.068789 0.580246 -1.837138 13 1 0 1.712146 2.779076 1.753540 14 1 0 -0.934885 1.972968 1.655166 15 1 0 -2.022005 -0.458805 1.298204 16 1 0 -0.914920 -1.450458 0.327030 17 1 0 -1.356408 0.010135 -1.671987 18 1 0 -2.371038 1.074081 -0.673426 19 1 0 -4.148628 -3.449607 0.315477 20 1 0 -2.430676 -3.519328 0.761923 21 1 0 -3.554920 -2.527069 1.711383 22 1 0 -3.906837 -1.023342 -0.308857 23 1 0 -2.786004 -2.025734 -1.239382 24 1 0 3.597077 0.737407 -0.457881 25 1 0 3.429409 2.225421 -1.443473 26 1 0 3.757877 2.360851 0.303243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360574 0.000000 3 C 2.241684 1.401739 0.000000 4 C 2.241651 2.235416 1.374169 0.000000 5 N 1.360071 2.206052 2.234931 1.401484 0.000000 6 C 3.493912 4.466622 4.331001 3.203887 2.512230 7 C 2.520241 3.636561 3.670884 2.570857 1.483395 8 C 5.952656 6.941158 6.785091 5.659511 5.067810 9 C 4.795499 5.901764 5.840349 4.664465 3.872294 10 C 2.498843 1.472512 2.567925 3.660187 3.617672 11 I 3.197748 3.742451 4.587363 4.657176 3.877238 12 H 1.074276 2.171139 3.280777 3.280781 2.170929 13 H 3.262272 2.176743 1.077095 2.228979 3.293961 14 H 3.262932 3.293775 2.227347 1.076894 2.178238 15 H 3.945268 4.658884 4.187659 2.981270 2.795545 16 H 3.321181 4.237614 4.282973 3.421976 2.701814 17 H 2.596224 3.910012 4.297598 3.414365 2.086228 18 H 3.265587 4.256114 4.089569 2.863946 2.105619 19 H 6.866033 7.925177 7.813391 6.656794 5.994205 20 H 5.890904 6.833222 6.788258 5.817457 5.199502 21 H 6.274515 7.115784 6.745054 5.585413 5.260118 22 H 5.259044 6.352119 6.174670 4.890604 4.187566 23 H 4.808902 6.044500 6.228966 5.161147 4.123730 24 H 2.763295 2.091989 3.191309 4.133296 3.930477 25 H 2.850972 2.118901 3.321654 4.312198 4.077961 26 H 3.371472 2.102074 2.674849 3.982163 4.288142 6 7 8 9 10 6 C 0.000000 7 C 1.543393 0.000000 8 C 2.557584 3.927032 0.000000 9 C 1.543470 2.549832 1.542463 0.000000 10 C 5.732748 4.973810 8.104506 7.135607 0.000000 11 I 4.142638 4.243107 5.620643 5.085807 3.899397 12 H 3.841680 2.860051 6.112332 4.921959 2.835847 13 H 5.250909 4.697316 7.620721 6.774126 2.873299 14 H 3.236782 2.869643 5.466693 4.584825 4.686964 15 H 1.100906 2.177984 2.787428 2.176067 5.983849 16 H 1.097351 2.158434 2.797982 2.175638 5.321462 17 H 2.170982 1.095330 4.198145 2.756614 5.072046 18 H 2.194741 1.097967 4.267183 2.840099 5.660403 19 H 3.515102 4.735803 1.097645 2.192272 9.085155 20 H 2.808243 4.239141 1.097614 2.186102 7.856676 21 H 2.826035 4.256222 1.098865 2.193470 8.333448 22 H 2.183846 2.781340 2.176534 1.102345 7.678958 23 H 2.168585 2.772379 2.168238 1.100381 7.169138 24 H 5.679153 5.139881 7.867202 7.030233 1.098832 25 H 6.304685 5.349232 8.704320 7.616088 1.094390 26 H 6.416744 5.725897 8.790670 7.887495 1.092846 11 12 13 14 15 11 I 0.000000 12 H 2.889772 0.000000 13 H 5.342276 4.259311 0.000000 14 H 5.466076 4.260348 2.768801 0.000000 15 H 4.786175 4.523606 4.963374 2.687521 0.000000 16 H 3.186702 3.569662 5.179320 3.672082 1.775442 17 H 4.012189 2.496774 5.368174 3.885915 3.079766 18 H 5.333774 3.664766 5.046738 2.879735 2.521684 19 H 6.467190 6.935050 8.672554 6.444163 3.799102 20 H 4.988869 5.983969 7.603694 5.761995 3.133913 21 H 6.149950 6.605005 7.476559 5.207502 2.607348 22 H 6.033072 5.446466 7.091180 4.654864 2.540461 23 H 4.852044 4.691256 7.230293 5.272065 3.078686 24 H 3.095056 2.884319 3.551304 5.150753 6.007399 25 H 4.424560 2.904152 3.671024 5.358391 6.666317 26 H 4.734824 3.870786 2.542300 4.898997 6.507492 16 17 18 19 20 16 H 0.000000 17 H 2.514818 0.000000 18 H 3.081313 1.777239 0.000000 19 H 3.801789 4.869941 4.959992 0.000000 20 H 2.601321 4.419850 4.812815 1.776383 0.000000 21 H 3.169405 4.766345 4.478524 1.775421 1.774818 22 H 3.088422 3.070975 2.625028 2.516947 3.091209 23 H 2.507099 2.525006 3.178264 2.510328 2.522360 24 H 5.075525 5.151698 5.981489 8.838842 7.479406 25 H 5.959862 5.278613 5.963534 9.629460 8.497441 26 H 6.030065 5.965175 6.338238 9.811953 8.548981 21 22 23 24 25 21 H 0.000000 22 H 2.542914 0.000000 23 H 3.090239 1.768314 0.000000 24 H 8.155585 7.709162 6.999244 0.000000 25 H 9.017767 8.103229 7.532950 1.792677 0.000000 26 H 8.907953 8.400910 8.027715 1.800205 1.782484 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840737 1.299843 0.803968 2 7 0 -1.833513 1.856394 0.058443 3 6 0 -1.253189 2.721723 -0.879268 4 6 0 0.102819 2.714447 -0.656715 5 7 0 0.343540 1.843696 0.414733 6 6 0 2.443564 0.586126 -0.150702 7 6 0 1.675100 1.410140 0.904061 8 6 0 4.547300 -0.789205 -0.623986 9 6 0 3.770396 0.040557 0.418658 10 6 0 -3.228727 1.385799 0.072990 11 53 0 -0.955342 -1.779987 -0.048734 12 1 0 -0.975431 0.592419 1.601136 13 1 0 -1.837927 3.251487 -1.612458 14 1 0 0.894025 3.241736 -1.162343 15 1 0 2.649291 1.210665 -1.033664 16 1 0 1.806456 -0.247552 -0.472035 17 1 0 1.505331 0.797002 1.795682 18 1 0 2.241587 2.301985 1.202782 19 1 0 5.482156 -1.180298 -0.202186 20 1 0 3.946403 -1.641425 -0.966621 21 1 0 4.802465 -0.182513 -1.503940 22 1 0 4.400771 0.871697 0.775027 23 1 0 3.553508 -0.591473 1.292922 24 1 0 -3.229093 0.315919 -0.177584 25 1 0 -3.670368 1.531819 1.063607 26 1 0 -3.805399 1.950635 -0.663706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6042097 0.4717729 0.2832071 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 593.1597360544 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15691. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710492717 A.U. after 12 cycles Convg = 0.3648D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3465 LenP2D= 15691. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000309322 -0.000210848 -0.000326988 2 7 0.000519720 -0.000173842 0.000479769 3 6 0.000291290 0.000182261 0.000066092 4 6 -0.000468208 0.000029819 0.000049934 5 7 0.000025367 -0.000264350 0.000064214 6 6 0.000048779 0.000136943 0.000028690 7 6 0.000279015 0.000124955 -0.000124127 8 6 0.000028555 -0.000167529 0.000269141 9 6 -0.000167337 0.000270075 -0.000241930 10 6 -0.000288983 0.000214337 -0.000357284 11 53 0.000082884 0.000005164 0.000093722 12 1 0.000056094 0.000208570 0.000012086 13 1 -0.000046552 -0.000009601 -0.000027790 14 1 0.000000247 -0.000014614 -0.000043214 15 1 0.000007279 -0.000134564 -0.000043762 16 1 0.000221786 -0.000014145 0.000088624 17 1 -0.000064176 0.000127575 -0.000019895 18 1 -0.000000982 -0.000110850 -0.000025980 19 1 0.000092587 -0.000029288 0.000049770 20 1 -0.000253614 0.000103619 -0.000100194 21 1 -0.000057120 0.000016527 -0.000050040 22 1 0.000073636 -0.000068755 0.000048267 23 1 -0.000030472 0.000019585 0.000029207 24 1 -0.000065622 -0.000114155 0.000109298 25 1 0.000117164 0.000015353 -0.000000951 26 1 -0.000092015 -0.000142243 -0.000026658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519720 RMS 0.000168515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366032 RMS 0.000092301 Search for a local minimum. Step number 53 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 DE= -2.40D-06 DEPred=-6.36D-06 R= 3.77D-01 Trust test= 3.77D-01 RLast= 9.76D-02 DXMaxT set to 7.15D-01 ITU= 0 1 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 1 ITU= 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00052 0.00069 0.00132 0.00155 0.00318 Eigenvalues --- 0.00446 0.00620 0.00922 0.01047 0.01232 Eigenvalues --- 0.01316 0.01768 0.02015 0.02485 0.02961 Eigenvalues --- 0.03486 0.03973 0.04555 0.04674 0.04902 Eigenvalues --- 0.05209 0.05463 0.05521 0.05740 0.06987 Eigenvalues --- 0.07084 0.07560 0.07762 0.08259 0.08400 Eigenvalues --- 0.09441 0.09753 0.11462 0.12347 0.12721 Eigenvalues --- 0.15072 0.15879 0.15958 0.16136 0.16308 Eigenvalues --- 0.16595 0.17125 0.18647 0.19150 0.23914 Eigenvalues --- 0.25425 0.26555 0.27679 0.28053 0.28722 Eigenvalues --- 0.32631 0.33596 0.34334 0.35912 0.36961 Eigenvalues --- 0.37115 0.37168 0.37200 0.37212 0.37229 Eigenvalues --- 0.37240 0.37245 0.37288 0.37334 0.37383 Eigenvalues --- 0.37813 0.38216 0.38921 0.40703 0.47001 Eigenvalues --- 0.49834 0.58587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.63300718D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08447 -0.80794 -0.50257 0.17493 0.05112 Iteration 1 RMS(Cart)= 0.01091685 RMS(Int)= 0.00007423 Iteration 2 RMS(Cart)= 0.00006790 RMS(Int)= 0.00004245 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57111 0.00011 -0.00019 0.00062 0.00044 2.57155 R2 2.57016 -0.00008 -0.00044 -0.00051 -0.00098 2.56919 R3 2.03009 -0.00012 -0.00060 0.00003 -0.00060 2.02949 R4 2.64890 0.00011 0.00046 -0.00021 0.00025 2.64915 R5 2.78265 -0.00029 0.00003 -0.00056 -0.00053 2.78212 R6 2.59680 0.00037 0.00018 0.00041 0.00059 2.59740 R7 2.03542 -0.00005 -0.00006 0.00000 -0.00007 2.03535 R8 2.64842 0.00005 0.00029 0.00013 0.00042 2.64884 R9 2.03503 -0.00003 -0.00003 -0.00003 -0.00006 2.03498 R10 2.80321 -0.00029 0.00006 -0.00049 -0.00043 2.80278 R11 2.91659 0.00001 0.00032 -0.00014 0.00019 2.91678 R12 2.91673 0.00006 0.00059 0.00002 0.00066 2.91740 R13 2.08041 -0.00009 -0.00003 0.00000 -0.00003 2.08038 R14 2.07369 0.00010 0.00073 0.00015 0.00096 2.07465 R15 2.06987 -0.00004 -0.00006 0.00005 -0.00001 2.06986 R16 2.07486 -0.00007 0.00014 -0.00008 0.00006 2.07492 R17 2.91483 0.00018 0.00022 0.00060 0.00080 2.91564 R18 2.07425 -0.00008 -0.00007 -0.00002 -0.00009 2.07416 R19 2.07419 -0.00019 -0.00028 -0.00011 -0.00044 2.07375 R20 2.07655 -0.00003 0.00005 -0.00012 -0.00007 2.07649 R21 2.08313 -0.00011 -0.00006 -0.00011 -0.00017 2.08296 R22 2.07942 -0.00004 0.00003 -0.00013 -0.00010 2.07932 R23 2.07649 0.00007 0.00026 0.00001 0.00027 2.07676 R24 2.06810 0.00004 0.00014 0.00005 0.00019 2.06829 R25 2.06518 -0.00014 -0.00014 -0.00009 -0.00023 2.06495 R26 5.46088 0.00006 -0.00130 0.00460 0.00328 5.46415 R27 6.02199 -0.00012 0.02407 0.00036 0.02449 6.04649 R28 9.42760 0.00011 0.06979 0.01307 0.08283 9.51042 A1 1.89123 0.00000 0.00018 0.00000 0.00019 1.89142 A2 2.19504 -0.00013 -0.00106 -0.00017 -0.00123 2.19382 A3 2.19551 0.00012 0.00065 0.00013 0.00077 2.19627 A4 1.89335 0.00003 -0.00009 0.00017 0.00007 1.89342 A5 2.15943 -0.00035 0.00089 -0.00037 0.00050 2.15994 A6 2.20952 0.00033 -0.00018 0.00066 0.00047 2.20998 A7 1.87226 -0.00008 -0.00005 -0.00036 -0.00041 1.87186 A8 2.13441 0.00006 -0.00015 0.00023 0.00008 2.13449 A9 2.27648 0.00001 0.00020 0.00012 0.00032 2.27680 A10 1.87192 -0.00008 -0.00020 0.00024 0.00004 1.87196 A11 2.27361 0.00007 0.00051 0.00010 0.00060 2.27421 A12 2.13765 0.00001 -0.00030 -0.00033 -0.00064 2.13701 A13 1.89407 0.00012 0.00016 -0.00004 0.00012 1.89419 A14 2.17772 -0.00007 0.00058 0.00049 0.00108 2.17880 A15 2.19933 -0.00005 -0.00035 -0.00016 -0.00052 2.19881 A16 1.94404 -0.00007 -0.00052 -0.00008 -0.00065 1.94339 A17 1.91588 0.00008 -0.00038 -0.00001 -0.00042 1.91547 A18 1.89300 0.00002 0.00208 0.00002 0.00212 1.89511 A19 1.91318 -0.00004 -0.00121 -0.00020 -0.00136 1.91183 A20 1.91620 0.00009 0.00113 0.00050 0.00159 1.91779 A21 1.88034 -0.00007 -0.00108 -0.00023 -0.00127 1.87907 A22 1.95795 -0.00018 0.00080 0.00027 0.00107 1.95901 A23 1.86816 0.00003 -0.00001 0.00112 0.00113 1.86929 A24 1.89175 0.00012 0.00005 -0.00068 -0.00065 1.89110 A25 1.91199 0.00016 0.00090 0.00014 0.00103 1.91303 A26 1.94197 -0.00005 -0.00122 -0.00049 -0.00170 1.94027 A27 1.88934 -0.00007 -0.00052 -0.00033 -0.00085 1.88850 A28 1.94002 0.00005 -0.00012 0.00028 0.00016 1.94019 A29 1.93151 -0.00004 0.00060 0.00047 0.00111 1.93263 A30 1.94041 0.00002 -0.00013 -0.00026 -0.00041 1.94000 A31 1.88555 -0.00003 -0.00078 -0.00041 -0.00116 1.88439 A32 1.88249 -0.00002 -0.00008 -0.00006 -0.00013 1.88236 A33 1.88160 0.00002 0.00049 -0.00005 0.00038 1.88198 A34 1.95388 -0.00009 0.00011 0.00020 0.00039 1.95427 A35 1.92232 0.00007 -0.00042 -0.00016 -0.00056 1.92177 A36 1.90357 0.00000 0.00066 -0.00004 0.00056 1.90413 A37 1.91357 -0.00001 -0.00087 -0.00022 -0.00115 1.91242 A38 1.90430 0.00004 0.00039 0.00021 0.00061 1.90490 A39 1.86390 -0.00001 0.00014 0.00000 0.00015 1.86405 A40 1.88518 -0.00021 0.00058 -0.00052 0.00006 1.88524 A41 1.92695 0.00023 0.00065 0.00062 0.00127 1.92821 A42 1.90513 -0.00009 -0.00070 -0.00003 -0.00073 1.90440 A43 1.91366 0.00005 0.00011 0.00063 0.00074 1.91440 A44 1.92766 0.00002 -0.00078 -0.00086 -0.00164 1.92601 A45 1.90528 0.00000 0.00014 0.00016 0.00030 1.90558 A46 1.25252 -0.00005 0.00047 -0.00120 -0.00074 1.25179 A47 1.65999 -0.00008 -0.00491 -0.00242 -0.00735 1.65264 A48 0.47493 -0.00003 -0.00774 -0.00152 -0.00928 0.46566 A49 1.68714 -0.00016 -0.00039 -0.00353 -0.00404 1.68311 A50 2.54921 0.00001 -0.00678 0.00230 -0.00465 2.54456 A51 2.09674 0.00008 -0.00644 -0.00057 -0.00706 2.08968 D1 0.05808 -0.00005 0.00013 -0.00024 -0.00011 0.05797 D2 2.99393 0.00004 0.00298 0.00209 0.00506 2.99899 D3 -3.13796 -0.00003 -0.00418 -0.00088 -0.00505 3.14018 D4 -0.20210 0.00006 -0.00132 0.00144 0.00012 -0.20199 D5 -0.05744 0.00006 -0.00001 0.00020 0.00019 -0.05724 D6 -3.04094 0.00001 -0.00252 -0.00168 -0.00420 -3.04514 D7 3.13862 0.00005 0.00438 0.00086 0.00522 -3.13934 D8 0.15512 0.00001 0.00187 -0.00103 0.00083 0.15595 D9 1.52139 -0.00016 0.00215 -0.00148 0.00070 1.52209 D10 -1.68392 -0.00015 -0.00293 -0.00224 -0.00513 -1.68904 D11 -0.03625 0.00002 -0.00019 0.00020 0.00001 -0.03624 D12 3.09772 0.00002 -0.00004 -0.00023 -0.00027 3.09745 D13 -2.96461 0.00003 -0.00330 -0.00205 -0.00535 -2.96996 D14 0.16937 0.00003 -0.00314 -0.00248 -0.00563 0.16374 D15 -0.97358 -0.00009 0.00368 0.00549 0.00917 -0.96442 D16 1.11868 -0.00002 0.00455 0.00630 0.01085 1.12953 D17 -3.07008 0.00006 0.00468 0.00686 0.01154 -3.05855 D18 1.92427 -0.00004 0.00710 0.00815 0.01525 1.93952 D19 -2.26665 0.00003 0.00797 0.00896 0.01693 -2.24972 D20 -0.17223 0.00011 0.00810 0.00952 0.01762 -0.15461 D21 0.00106 0.00002 0.00019 -0.00007 0.00012 0.00118 D22 3.13905 0.00000 0.00027 -0.00032 -0.00005 3.13900 D23 -3.13207 0.00002 0.00002 0.00041 0.00043 -3.13164 D24 0.00592 0.00000 0.00009 0.00017 0.00026 0.00618 D25 0.03452 -0.00005 -0.00012 -0.00007 -0.00019 0.03433 D26 3.01555 -0.00001 0.00254 0.00192 0.00445 3.02000 D27 -3.10382 -0.00003 -0.00019 0.00015 -0.00004 -3.10385 D28 -0.12279 0.00002 0.00247 0.00214 0.00461 -0.11818 D29 1.83729 0.00011 0.00295 -0.00110 0.00184 1.83913 D30 -0.26045 0.00000 0.00138 -0.00216 -0.00080 -0.26125 D31 -2.29473 0.00001 0.00197 -0.00202 -0.00007 -2.29480 D32 -1.11869 0.00004 -0.00006 -0.00334 -0.00341 -1.12210 D33 3.06676 -0.00006 -0.00164 -0.00441 -0.00605 3.06071 D34 1.03247 -0.00005 -0.00104 -0.00427 -0.00532 1.02715 D35 -3.05462 -0.00005 -0.01025 -0.00118 -0.01143 -3.06606 D36 -0.98254 -0.00003 -0.00917 0.00048 -0.00867 -0.99121 D37 1.10590 -0.00005 -0.01000 -0.00014 -0.01013 1.09577 D38 1.10632 0.00000 -0.00812 -0.00087 -0.00901 1.09731 D39 -3.10478 0.00002 -0.00704 0.00080 -0.00624 -3.11103 D40 -1.01634 0.00000 -0.00787 0.00017 -0.00770 -1.02404 D41 -0.94390 0.00002 -0.00781 -0.00060 -0.00848 -0.95238 D42 1.12818 0.00005 -0.00673 0.00106 -0.00571 1.12247 D43 -3.06657 0.00003 -0.00756 0.00044 -0.00717 -3.07373 D44 3.13847 0.00002 0.00717 0.00167 0.00887 -3.13585 D45 -1.01087 -0.00001 0.00584 0.00141 0.00728 -1.00359 D46 1.02934 0.00002 0.00616 0.00131 0.00748 1.03682 D47 -1.02091 0.00004 0.00552 0.00147 0.00699 -1.01391 D48 1.11294 0.00001 0.00419 0.00121 0.00541 1.11834 D49 -3.13003 0.00004 0.00451 0.00111 0.00560 -3.12443 D50 1.04139 -0.00002 0.00415 0.00137 0.00558 1.04697 D51 -3.10795 -0.00005 0.00282 0.00111 0.00400 -3.10396 D52 -1.06774 -0.00001 0.00314 0.00101 0.00419 -1.06355 D53 -0.07156 0.00002 0.01735 0.01152 0.02878 -0.04278 D54 2.05628 0.00000 0.01872 0.01174 0.03030 2.08658 D55 -2.14437 -0.00004 0.01726 0.01164 0.02882 -2.11555 D56 -3.13000 0.00007 0.00388 0.00163 0.00553 -3.12447 D57 1.01435 0.00005 0.00495 0.00185 0.00679 1.02114 D58 -1.02129 0.00004 0.00505 0.00185 0.00690 -1.01439 D59 -1.03473 0.00004 0.00322 0.00161 0.00492 -1.02981 D60 3.10962 0.00002 0.00429 0.00183 0.00617 3.11579 D61 1.07398 0.00001 0.00439 0.00183 0.00629 1.08026 D62 1.05582 0.00005 0.00414 0.00169 0.00587 1.06169 D63 -1.08301 0.00003 0.00521 0.00191 0.00712 -1.07589 D64 -3.11865 0.00002 0.00531 0.00191 0.00723 -3.11142 D65 0.26239 0.00007 0.00025 0.00269 0.00292 0.26531 D66 2.38997 0.00009 -0.00003 0.00307 0.00306 2.39302 D67 -1.86312 0.00005 -0.00027 0.00276 0.00250 -1.86062 D68 1.02763 -0.00009 0.00127 0.00424 0.00554 1.03316 D69 1.27503 -0.00010 -0.00487 0.00335 -0.00153 1.27350 D70 0.10737 -0.00003 -0.01485 -0.01421 -0.02902 0.07835 D71 -2.47159 0.00001 -0.02046 -0.01443 -0.03500 -2.50660 D72 -0.10621 -0.00004 0.00373 -0.00622 -0.00259 -0.10881 D73 0.42740 -0.00003 -0.00166 -0.00679 -0.00870 0.41869 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.048218 0.001800 NO RMS Displacement 0.010927 0.001200 NO Predicted change in Energy=-6.892707D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891986 1.055176 -0.891689 2 7 0 1.800309 1.767053 -0.170597 3 6 0 1.178796 2.224059 0.999919 4 6 0 -0.132819 1.816054 0.950921 5 7 0 -0.304407 1.110966 -0.248324 6 6 0 -1.808385 -0.832828 0.276091 7 6 0 -1.520208 0.364678 -0.654122 8 6 0 -3.319176 -2.854065 0.698449 9 6 0 -3.013216 -1.657265 -0.225975 10 6 0 3.242627 1.788750 -0.465072 11 53 0 2.065139 -1.914234 -0.762986 12 1 0 1.075703 0.581129 -1.837687 13 1 0 1.709781 2.780671 1.753773 14 1 0 -0.934887 1.963508 1.654183 15 1 0 -2.009080 -0.471402 1.296411 16 1 0 -0.913217 -1.467065 0.317422 17 1 0 -1.351664 0.004981 -1.674881 18 1 0 -2.365692 1.064979 -0.672448 19 1 0 -4.166309 -3.440568 0.320166 20 1 0 -2.450855 -3.521204 0.770476 21 1 0 -3.569580 -2.516933 1.713863 22 1 0 -3.905265 -1.014724 -0.305686 23 1 0 -2.797792 -2.029477 -1.238780 24 1 0 3.603553 0.750763 -0.473076 25 1 0 3.427521 2.250937 -1.439808 26 1 0 3.757135 2.364060 0.308458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360806 0.000000 3 C 2.242036 1.401871 0.000000 4 C 2.241511 2.235440 1.374483 0.000000 5 N 1.359554 2.205975 2.235392 1.401706 0.000000 6 C 3.495751 4.470077 4.334944 3.206165 2.513025 7 C 2.520298 3.636796 3.671208 2.570507 1.483169 8 C 5.961928 6.951195 6.790433 5.659207 5.070176 9 C 4.801157 5.907541 5.842983 4.663230 3.873144 10 C 2.499129 1.472232 2.568091 3.660522 3.617710 11 I 3.195348 3.738039 4.584638 4.656559 3.877043 12 H 1.073958 2.170405 3.280526 3.280533 2.170601 13 H 3.262604 2.176882 1.077060 2.229401 3.294428 14 H 3.262514 3.293891 2.227915 1.076863 2.178041 15 H 3.941371 4.655560 4.185209 2.978619 2.792132 16 H 3.329025 4.249813 4.297292 3.433543 2.708683 17 H 2.598127 3.911867 4.299080 3.414733 2.086867 18 H 3.265062 4.254449 4.087013 2.860973 2.104969 19 H 6.875075 7.934779 7.817942 6.655747 5.996160 20 H 5.905983 6.850087 6.799637 5.821699 5.205977 21 H 6.281277 7.123163 6.747874 5.582847 5.260531 22 H 5.257518 6.349024 6.167819 4.880954 4.181868 23 H 4.821827 6.057821 6.238396 5.165750 4.130418 24 H 2.760525 2.091895 3.196836 4.138005 3.930956 25 H 2.856434 2.119636 3.318095 4.310537 4.080007 26 H 3.370846 2.101208 2.673116 3.980554 4.286767 6 7 8 9 10 6 C 0.000000 7 C 1.543491 0.000000 8 C 2.558569 3.927600 0.000000 9 C 1.543821 2.549635 1.542888 0.000000 10 C 5.738878 4.974768 8.121993 7.146171 0.000000 11 I 4.153710 4.249706 5.657731 5.113130 3.897092 12 H 3.845166 2.861194 6.127602 4.932269 2.835133 13 H 5.255322 4.697638 7.625901 6.776531 2.873464 14 H 3.237535 2.868297 5.459604 4.578694 4.687580 15 H 1.100890 2.177752 2.784060 2.175366 5.982603 16 H 1.097857 2.160468 2.803139 2.177487 5.337010 17 H 2.171822 1.095325 4.204515 2.761004 5.074739 18 H 2.193625 1.097999 4.259976 2.833591 5.658631 19 H 3.515972 4.736137 1.097597 2.192730 9.102456 20 H 2.807944 4.242130 1.097380 2.187106 7.882762 21 H 2.829347 4.255698 1.098829 2.193523 8.348224 22 H 2.183679 2.777167 2.175997 1.102254 7.679663 23 H 2.169269 2.775972 2.169019 1.100328 7.187778 24 H 5.688417 5.141475 7.892492 7.045657 1.098976 25 H 6.314161 5.353064 8.726460 7.630893 1.094492 26 H 6.418423 5.724896 8.800858 7.892675 1.092725 11 12 13 14 15 11 I 0.000000 12 H 2.891506 0.000000 13 H 5.338772 4.258946 0.000000 14 H 5.466237 4.259883 2.769827 0.000000 15 H 4.787707 4.521756 4.961359 2.685271 0.000000 16 H 3.199663 3.577066 5.194852 3.681879 1.775015 17 H 4.023616 2.500113 5.369596 3.884868 3.080213 18 H 5.340054 3.665391 5.043772 2.875373 2.522706 19 H 6.506448 6.950473 8.676836 6.436282 3.797715 20 H 5.032699 6.005687 7.615208 5.758573 3.126190 21 H 6.184504 6.617413 7.479162 5.198031 2.606458 22 H 6.055077 5.450121 7.083440 4.640484 2.541147 23 H 4.887511 4.709344 7.239551 5.271013 3.078450 24 H 3.090789 2.877667 3.558898 5.156881 6.010526 25 H 4.434278 2.911634 3.664725 5.355931 6.667432 26 H 4.723838 3.869736 2.540504 4.897601 6.501164 16 17 18 19 20 16 H 0.000000 17 H 2.515637 0.000000 18 H 3.082333 1.776716 0.000000 19 H 3.804909 4.875885 4.952520 0.000000 20 H 2.605585 4.429670 4.808571 1.775405 0.000000 21 H 3.179392 4.771037 4.469219 1.775269 1.774847 22 H 3.089535 3.071705 2.613419 2.518840 3.091258 23 H 2.507926 2.533869 3.175389 2.508850 2.526406 24 H 5.093610 5.153125 5.980834 8.863817 7.513454 25 H 5.979415 5.285848 5.962941 9.651787 8.529846 26 H 6.040678 5.966465 6.335519 9.822159 8.566734 21 22 23 24 25 21 H 0.000000 22 H 2.539270 0.000000 23 H 3.090529 1.768299 0.000000 24 H 8.180121 7.715394 7.020916 0.000000 25 H 9.035356 8.106819 7.557571 1.793343 0.000000 26 H 8.915156 8.396768 8.041404 1.799196 1.782660 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822499 1.304786 0.802759 2 7 0 -1.808944 1.874311 0.058206 3 6 0 -1.218510 2.732443 -0.880005 4 6 0 0.137759 2.707389 -0.658398 5 7 0 0.367968 1.833024 0.412708 6 6 0 2.456219 0.552421 -0.148151 7 6 0 1.694451 1.386632 0.903593 8 6 0 4.562158 -0.821068 -0.622302 9 6 0 3.784592 0.008778 0.420410 10 6 0 -3.211213 1.426309 0.078243 11 53 0 -0.985898 -1.770393 -0.049783 12 1 0 -0.967008 0.602550 1.602364 13 1 0 -1.797060 3.269646 -1.612638 14 1 0 0.935827 3.224109 -1.164086 15 1 0 2.661175 1.170479 -1.035821 16 1 0 1.815971 -0.281741 -0.463661 17 1 0 1.519181 0.779091 1.797971 18 1 0 2.270219 2.273687 1.198934 19 1 0 5.495100 -1.215246 -0.199261 20 1 0 3.961316 -1.671725 -0.968155 21 1 0 4.820885 -0.212883 -1.500139 22 1 0 4.414479 0.841399 0.773892 23 1 0 3.570071 -0.621830 1.296215 24 1 0 -3.228707 0.353467 -0.159352 25 1 0 -3.652187 1.592423 1.066100 26 1 0 -3.777592 1.989919 -0.667147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061492 0.4679031 0.2822276 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9688386059 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710490990 A.U. after 12 cycles Convg = 0.3118D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207622 -0.000088397 -0.000344213 2 7 0.000241308 -0.000006081 0.000450531 3 6 -0.000024754 -0.000074987 -0.000163506 4 6 -0.000220813 -0.000000887 0.000024003 5 7 -0.000230056 -0.000089277 0.000281447 6 6 0.000096367 -0.000089013 0.000109396 7 6 0.000175757 0.000064428 -0.000022890 8 6 -0.000037879 -0.000014016 0.000122974 9 6 -0.000019762 0.000076034 -0.000048088 10 6 -0.000137541 0.000032784 -0.000266032 11 53 0.000028294 -0.000020879 0.000099810 12 1 0.000021448 0.000006483 -0.000126129 13 1 -0.000049341 0.000006603 -0.000006483 14 1 0.000027135 0.000011142 0.000014789 15 1 0.000022846 -0.000064758 -0.000029510 16 1 -0.000028932 0.000225364 -0.000069525 17 1 0.000023118 0.000083740 0.000018297 18 1 -0.000006477 -0.000079341 -0.000033507 19 1 0.000006062 0.000027162 0.000014718 20 1 -0.000052049 0.000092207 -0.000092882 21 1 -0.000007493 0.000001474 -0.000025011 22 1 0.000036241 -0.000021977 -0.000005437 23 1 -0.000017879 0.000010564 0.000010972 24 1 -0.000092554 -0.000037909 0.000061705 25 1 0.000043901 0.000004692 0.000038677 26 1 -0.000004567 -0.000055153 -0.000014103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450531 RMS 0.000112479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000321034 RMS 0.000070550 Search for a local minimum. Step number 54 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 47 48 50 51 52 53 54 DE= 1.73D-06 DEPred=-6.89D-06 R=-2.51D-01 Trust test=-2.51D-01 RLast= 1.24D-01 DXMaxT set to 3.57D-01 ITU= -1 0 1 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 1 ITU= 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00046 0.00065 0.00134 0.00155 0.00310 Eigenvalues --- 0.00422 0.00601 0.00909 0.01044 0.01224 Eigenvalues --- 0.01319 0.01824 0.02020 0.02398 0.02940 Eigenvalues --- 0.03502 0.03956 0.04543 0.04676 0.04908 Eigenvalues --- 0.05213 0.05473 0.05559 0.05757 0.06959 Eigenvalues --- 0.07096 0.07532 0.07754 0.08263 0.08369 Eigenvalues --- 0.09445 0.09719 0.11470 0.12340 0.12646 Eigenvalues --- 0.15074 0.15870 0.15918 0.16148 0.16398 Eigenvalues --- 0.16526 0.17134 0.18580 0.19229 0.23575 Eigenvalues --- 0.25285 0.26493 0.27328 0.27726 0.28160 Eigenvalues --- 0.32521 0.33623 0.34359 0.35961 0.36947 Eigenvalues --- 0.37118 0.37168 0.37176 0.37213 0.37230 Eigenvalues --- 0.37240 0.37247 0.37286 0.37332 0.37415 Eigenvalues --- 0.37755 0.38126 0.38895 0.40198 0.46502 Eigenvalues --- 0.52370 0.57622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.33924145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58519 -0.92833 0.22440 0.12679 -0.00805 Iteration 1 RMS(Cart)= 0.00540175 RMS(Int)= 0.00002665 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00001970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001970 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57155 0.00000 0.00030 -0.00023 0.00007 2.57162 R2 2.56919 0.00025 -0.00042 0.00043 0.00001 2.56919 R3 2.02949 0.00005 -0.00015 -0.00002 -0.00016 2.02933 R4 2.64915 0.00000 -0.00002 -0.00016 -0.00017 2.64898 R5 2.78212 -0.00017 -0.00037 -0.00009 -0.00046 2.78165 R6 2.59740 0.00004 0.00036 -0.00026 0.00011 2.59751 R7 2.03535 -0.00003 -0.00003 -0.00003 -0.00005 2.03529 R8 2.64884 -0.00008 0.00011 -0.00016 -0.00005 2.64879 R9 2.03498 -0.00001 -0.00003 0.00000 -0.00002 2.03495 R10 2.80278 -0.00029 -0.00034 -0.00038 -0.00072 2.80206 R11 2.91678 -0.00009 0.00005 0.00007 0.00012 2.91689 R12 2.91740 -0.00003 0.00018 -0.00004 0.00015 2.91755 R13 2.08038 -0.00005 -0.00002 -0.00003 -0.00006 2.08032 R14 2.07465 -0.00015 0.00032 -0.00034 -0.00003 2.07462 R15 2.06986 -0.00005 0.00000 -0.00009 -0.00009 2.06977 R16 2.07492 -0.00004 -0.00002 0.00004 0.00003 2.07494 R17 2.91564 -0.00002 0.00044 -0.00030 0.00015 2.91578 R18 2.07416 -0.00003 -0.00005 0.00003 -0.00002 2.07414 R19 2.07375 -0.00009 -0.00020 0.00008 -0.00013 2.07362 R20 2.07649 -0.00003 -0.00005 -0.00001 -0.00007 2.07642 R21 2.08296 -0.00005 -0.00011 -0.00001 -0.00012 2.08284 R22 2.07932 -0.00002 -0.00008 0.00002 -0.00005 2.07926 R23 2.07676 -0.00001 0.00014 -0.00003 0.00011 2.07687 R24 2.06829 -0.00002 0.00008 -0.00004 0.00004 2.06833 R25 2.06495 -0.00004 -0.00012 0.00007 -0.00005 2.06490 R26 5.46415 0.00002 0.00309 0.00381 0.00691 5.47106 R27 6.04649 -0.00002 0.00397 0.00043 0.00440 6.05088 R28 9.51042 0.00000 0.01834 0.00999 0.02833 9.53875 A1 1.89142 -0.00012 0.00004 -0.00020 -0.00015 1.89127 A2 2.19382 0.00004 -0.00051 0.00009 -0.00039 2.19343 A3 2.19627 0.00009 0.00038 -0.00005 0.00030 2.19658 A4 1.89342 0.00002 0.00009 -0.00014 -0.00005 1.89337 A5 2.15994 -0.00032 -0.00027 -0.00028 -0.00055 2.15939 A6 2.20998 0.00031 0.00065 0.00051 0.00116 2.21114 A7 1.87186 0.00010 -0.00022 0.00048 0.00026 1.87212 A8 2.13449 -0.00001 0.00013 -0.00010 0.00003 2.13452 A9 2.27680 -0.00009 0.00008 -0.00038 -0.00030 2.27651 A10 1.87196 -0.00010 0.00005 -0.00040 -0.00035 1.87161 A11 2.27421 0.00002 0.00021 0.00015 0.00036 2.27457 A12 2.13701 0.00008 -0.00027 0.00025 -0.00002 2.13699 A13 1.89419 0.00011 0.00006 0.00022 0.00029 1.89447 A14 2.17880 -0.00006 0.00043 0.00019 0.00058 2.17939 A15 2.19881 -0.00005 -0.00026 -0.00028 -0.00051 2.19830 A16 1.94339 -0.00007 -0.00007 0.00007 -0.00001 1.94338 A17 1.91547 0.00004 -0.00011 -0.00009 -0.00017 1.91529 A18 1.89511 -0.00003 0.00043 -0.00023 0.00017 1.89528 A19 1.91183 -0.00002 -0.00046 -0.00006 -0.00054 1.91128 A20 1.91779 0.00010 0.00073 0.00042 0.00123 1.91902 A21 1.87907 -0.00003 -0.00053 -0.00011 -0.00068 1.87839 A22 1.95901 -0.00013 0.00007 -0.00011 -0.00004 1.95897 A23 1.86929 -0.00001 0.00067 -0.00058 0.00006 1.86935 A24 1.89110 0.00009 -0.00024 0.00064 0.00042 1.89152 A25 1.91303 0.00012 0.00045 0.00011 0.00056 1.91359 A26 1.94027 -0.00003 -0.00054 0.00008 -0.00047 1.93980 A27 1.88850 -0.00004 -0.00039 -0.00015 -0.00054 1.88796 A28 1.94019 0.00000 0.00015 -0.00013 0.00004 1.94023 A29 1.93263 -0.00004 0.00035 -0.00036 -0.00004 1.93259 A30 1.94000 0.00002 -0.00015 -0.00003 -0.00018 1.93982 A31 1.88439 0.00003 -0.00048 0.00026 -0.00024 1.88415 A32 1.88236 -0.00001 -0.00003 0.00008 0.00005 1.88241 A33 1.88198 -0.00001 0.00014 0.00020 0.00037 1.88235 A34 1.95427 -0.00002 0.00007 -0.00011 -0.00005 1.95422 A35 1.92177 0.00002 -0.00014 -0.00019 -0.00035 1.92142 A36 1.90413 -0.00001 0.00016 0.00041 0.00060 1.90473 A37 1.91242 -0.00003 -0.00040 -0.00002 -0.00040 1.91202 A38 1.90490 0.00003 0.00021 -0.00008 0.00011 1.90501 A39 1.86405 -0.00001 0.00011 0.00000 0.00011 1.86416 A40 1.88524 -0.00018 -0.00029 -0.00028 -0.00057 1.88467 A41 1.92821 0.00009 0.00065 0.00002 0.00067 1.92889 A42 1.90440 0.00002 -0.00021 0.00029 0.00008 1.90448 A43 1.91440 0.00006 0.00050 0.00042 0.00093 1.91533 A44 1.92601 0.00003 -0.00080 -0.00043 -0.00123 1.92478 A45 1.90558 -0.00002 0.00013 -0.00002 0.00011 1.90569 A46 1.25179 -0.00004 -0.00067 -0.00010 -0.00079 1.25099 A47 1.65264 -0.00004 -0.00207 -0.00095 -0.00301 1.64963 A48 0.46566 0.00001 -0.00206 -0.00108 -0.00311 0.46255 A49 1.68311 -0.00017 -0.00208 -0.00281 -0.00485 1.67826 A50 2.54456 0.00011 0.00015 0.00076 0.00091 2.54546 A51 2.08968 0.00005 -0.00127 -0.00087 -0.00215 2.08753 D1 0.05797 -0.00003 -0.00041 0.00049 0.00008 0.05805 D2 2.99899 0.00004 0.00202 0.00102 0.00304 3.00204 D3 3.14018 -0.00001 -0.00169 -0.00231 -0.00401 3.13617 D4 -0.20199 0.00006 0.00074 -0.00178 -0.00105 -0.20303 D5 -0.05724 0.00003 0.00042 -0.00057 -0.00015 -0.05739 D6 -3.04514 0.00001 -0.00108 -0.00141 -0.00250 -3.04763 D7 -3.13934 0.00001 0.00174 0.00224 0.00398 -3.13536 D8 0.15595 -0.00001 0.00024 0.00139 0.00163 0.15758 D9 1.52209 -0.00009 -0.00037 0.00174 0.00138 1.52347 D10 -1.68904 -0.00007 -0.00189 -0.00154 -0.00343 -1.69247 D11 -0.03624 0.00001 0.00025 -0.00025 0.00000 -0.03624 D12 3.09745 0.00001 0.00007 -0.00005 0.00002 3.09747 D13 -2.96996 0.00003 -0.00213 -0.00068 -0.00282 -2.97277 D14 0.16374 0.00003 -0.00232 -0.00048 -0.00280 0.16094 D15 -0.96442 -0.00003 0.00414 0.00372 0.00786 -0.95656 D16 1.12953 -0.00001 0.00496 0.00408 0.00904 1.13857 D17 -3.05855 0.00003 0.00539 0.00424 0.00963 -3.04892 D18 1.93952 0.00000 0.00693 0.00425 0.01117 1.95070 D19 -2.24972 0.00001 0.00775 0.00460 0.01235 -2.23737 D20 -0.15461 0.00006 0.00818 0.00477 0.01295 -0.14166 D21 0.00118 0.00001 0.00001 -0.00009 -0.00008 0.00110 D22 3.13900 -0.00001 -0.00024 0.00000 -0.00024 3.13876 D23 -3.13164 0.00001 0.00021 -0.00032 -0.00011 -3.13174 D24 0.00618 -0.00001 -0.00004 -0.00023 -0.00027 0.00592 D25 0.03433 -0.00002 -0.00026 0.00040 0.00015 0.03447 D26 3.02000 0.00000 0.00134 0.00132 0.00265 3.02265 D27 -3.10385 -0.00001 -0.00003 0.00032 0.00029 -3.10356 D28 -0.11818 0.00001 0.00156 0.00123 0.00279 -0.11539 D29 1.83913 0.00008 -0.00041 0.00018 -0.00023 1.83890 D30 -0.26125 0.00001 -0.00143 0.00049 -0.00094 -0.26219 D31 -2.29480 0.00001 -0.00121 0.00065 -0.00056 -2.29536 D32 -1.12210 0.00004 -0.00221 -0.00087 -0.00308 -1.12518 D33 3.06071 -0.00002 -0.00324 -0.00056 -0.00379 3.05691 D34 1.02715 -0.00002 -0.00301 -0.00040 -0.00340 1.02375 D35 -3.06606 -0.00004 -0.00265 -0.00299 -0.00565 -3.07170 D36 -0.99121 -0.00005 -0.00148 -0.00372 -0.00522 -0.99643 D37 1.09577 -0.00004 -0.00201 -0.00379 -0.00582 1.08995 D38 1.09731 -0.00001 -0.00195 -0.00290 -0.00484 1.09247 D39 -3.11103 -0.00002 -0.00078 -0.00363 -0.00441 -3.11544 D40 -1.02404 -0.00001 -0.00131 -0.00370 -0.00501 -1.02905 D41 -0.95238 0.00002 -0.00150 -0.00258 -0.00402 -0.95640 D42 1.12247 0.00001 -0.00033 -0.00331 -0.00359 1.11888 D43 -3.07373 0.00002 -0.00086 -0.00337 -0.00419 -3.07792 D44 -3.13585 0.00004 0.00238 0.00083 0.00320 -3.13264 D45 -1.00359 0.00001 0.00182 0.00060 0.00241 -1.00118 D46 1.03682 0.00001 0.00197 0.00073 0.00269 1.03951 D47 -1.01391 0.00003 0.00189 0.00073 0.00261 -1.01130 D48 1.11834 0.00000 0.00133 0.00050 0.00182 1.12016 D49 -3.12443 0.00001 0.00148 0.00062 0.00209 -3.12234 D50 1.04697 0.00005 0.00140 0.00080 0.00218 1.04915 D51 -3.10396 0.00002 0.00084 0.00057 0.00139 -3.10257 D52 -1.06355 0.00003 0.00099 0.00070 0.00167 -1.06188 D53 -0.04278 0.00000 0.00841 0.00864 0.01708 -0.02570 D54 2.08658 -0.00004 0.00905 0.00884 0.01794 2.10452 D55 -2.11555 -0.00002 0.00860 0.00894 0.01758 -2.09797 D56 -3.12447 0.00001 0.00181 -0.00241 -0.00063 -3.12509 D57 1.02114 0.00001 0.00222 -0.00208 0.00013 1.02127 D58 -1.01439 0.00001 0.00219 -0.00202 0.00017 -1.01422 D59 -1.02981 0.00003 0.00154 -0.00240 -0.00092 -1.03073 D60 3.11579 0.00003 0.00195 -0.00208 -0.00016 3.11563 D61 1.08026 0.00003 0.00192 -0.00202 -0.00013 1.08014 D62 1.06169 0.00000 0.00184 -0.00241 -0.00059 1.06110 D63 -1.07589 0.00000 0.00225 -0.00208 0.00016 -1.07573 D64 -3.11142 0.00001 0.00223 -0.00202 0.00020 -3.11122 D65 0.26531 0.00002 0.00163 0.00622 0.00783 0.27314 D66 2.39302 0.00002 0.00173 0.00601 0.00771 2.40073 D67 -1.86062 0.00003 0.00152 0.00635 0.00784 -1.85279 D68 1.03316 -0.00007 0.00209 0.00175 0.00379 1.03696 D69 1.27350 -0.00004 0.00040 0.00106 0.00144 1.27494 D70 0.07835 -0.00005 -0.00929 -0.00879 -0.01811 0.06024 D71 -2.50660 0.00002 -0.01094 -0.00916 -0.02009 -2.52669 D72 -0.10881 -0.00011 -0.00248 -0.00742 -0.00986 -0.11867 D73 0.41869 -0.00005 -0.00424 -0.00784 -0.01201 0.40668 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.026691 0.001800 NO RMS Displacement 0.005404 0.001200 NO Predicted change in Energy=-2.367789D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894415 1.052758 -0.891057 2 7 0 1.801002 1.766893 -0.169942 3 6 0 1.177829 2.223812 0.999615 4 6 0 -0.133141 1.813580 0.950302 5 7 0 -0.302478 1.107249 -0.248502 6 6 0 -1.805867 -0.837282 0.273447 7 6 0 -1.517770 0.361447 -0.655318 8 6 0 -3.324191 -2.852056 0.700173 9 6 0 -3.015519 -1.656744 -0.225402 10 6 0 3.242635 1.793181 -0.466167 11 53 0 2.075396 -1.911826 -0.754686 12 1 0 1.079030 0.581267 -1.838062 13 1 0 1.707206 2.782035 1.753367 14 1 0 -0.936013 1.960015 1.652841 15 1 0 -2.001866 -0.477297 1.295155 16 1 0 -0.912096 -1.473698 0.310993 17 1 0 -1.349359 0.003646 -1.676712 18 1 0 -2.363722 1.061228 -0.672735 19 1 0 -4.175149 -3.434727 0.324591 20 1 0 -2.458873 -3.523265 0.769399 21 1 0 -3.569953 -2.513457 1.716194 22 1 0 -3.904964 -1.010348 -0.302117 23 1 0 -2.805046 -2.029941 -1.238853 24 1 0 3.604447 0.755556 -0.483563 25 1 0 3.426337 2.265061 -1.436496 26 1 0 3.757709 2.360912 0.312533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360844 0.000000 3 C 2.241948 1.401779 0.000000 4 C 2.241724 2.235629 1.374541 0.000000 5 N 1.359558 2.205886 2.235132 1.401681 0.000000 6 C 3.495689 4.470775 4.335903 3.206746 2.512730 7 C 2.520341 3.636635 3.670621 2.569806 1.482786 8 C 5.964580 6.954092 6.791338 5.658049 5.070190 9 C 4.803340 5.909589 5.843248 4.661924 3.873084 10 C 2.498579 1.471987 2.568538 3.660965 3.617417 11 I 3.194069 3.734996 4.581125 4.654383 3.876251 12 H 1.073874 2.170156 3.280263 3.280691 2.170697 13 H 3.262516 2.176794 1.077031 2.229281 3.294118 14 H 3.262668 3.294099 2.228143 1.076851 2.177999 15 H 3.938151 4.652387 4.182557 2.976436 2.789548 16 H 3.330373 4.253661 4.302739 3.438268 2.710342 17 H 2.598540 3.912054 4.298667 3.414125 2.086548 18 H 3.265454 4.253903 4.085454 2.859331 2.104951 19 H 6.878648 7.938249 7.818509 6.653876 5.996295 20 H 5.911146 6.856725 6.804961 5.824404 5.208438 21 H 6.280623 7.122224 6.745119 5.578667 5.257940 22 H 5.257118 6.347329 6.163528 4.875425 4.179114 23 H 4.828043 6.064174 6.242471 5.167604 4.133473 24 H 2.756566 2.091309 3.200635 4.140646 3.929759 25 H 2.859687 2.119915 3.315438 4.309353 4.081166 26 H 3.370215 2.101034 2.673324 3.980583 4.286205 6 7 8 9 10 6 C 0.000000 7 C 1.543554 0.000000 8 C 2.558655 3.927737 0.000000 9 C 1.543899 2.549741 1.542965 0.000000 10 C 5.740535 4.974645 8.127840 7.150136 0.000000 11 I 4.156430 4.253057 5.670643 5.124708 3.895224 12 H 3.846217 2.861918 6.133409 4.937074 2.834082 13 H 5.256549 4.696965 7.626739 6.776608 2.874319 14 H 3.237939 2.867309 5.455913 4.575269 4.688191 15 H 1.100860 2.177657 2.782450 2.175014 5.980143 16 H 1.097844 2.160638 2.805269 2.178443 5.342122 17 H 2.172252 1.095275 4.207681 2.763925 5.074866 18 H 2.193355 1.098013 4.256897 2.830604 5.657709 19 H 3.516081 4.736330 1.097587 2.192819 9.109327 20 H 2.808361 4.243406 1.097310 2.187096 7.892935 21 H 2.828972 4.254481 1.098793 2.193434 8.349922 22 H 2.183445 2.775836 2.175723 1.102191 7.679509 23 H 2.169757 2.777829 2.169149 1.100299 7.196371 24 H 5.690492 5.140226 7.900767 7.050517 1.099034 25 H 6.318575 5.355200 8.736124 7.638377 1.094512 26 H 6.417426 5.724096 8.802193 7.893514 1.092699 11 12 13 14 15 11 I 0.000000 12 H 2.895162 0.000000 13 H 5.334626 4.258679 0.000000 14 H 5.464058 4.260018 2.769915 0.000000 15 H 4.783700 4.519904 4.958872 2.684114 0.000000 16 H 3.201990 3.578534 5.201197 3.686667 1.774539 17 H 4.030895 2.501350 5.369122 3.883832 3.080433 18 H 5.343364 3.666183 5.041785 2.873060 2.524003 19 H 6.523295 6.957850 8.677074 6.431134 3.796254 20 H 5.047690 6.013552 7.621103 5.758987 3.124612 21 H 6.191702 6.619902 7.476097 5.191686 2.604251 22 H 6.064832 5.452757 7.078392 4.632449 2.541103 23 H 4.905821 4.718422 7.243543 5.270192 3.078474 24 H 3.086492 2.871023 3.565108 5.160496 6.009535 25 H 4.442555 2.916550 3.660315 5.354172 6.666920 26 H 4.714385 3.868787 2.541243 4.897773 6.495666 16 17 18 19 20 16 H 0.000000 17 H 2.514898 0.000000 18 H 3.082335 1.776340 0.000000 19 H 3.807011 4.879827 4.948690 0.000000 20 H 2.608329 4.433237 4.806910 1.775189 0.000000 21 H 3.181178 4.772699 4.465462 1.775263 1.775002 22 H 3.089960 3.073892 2.608488 2.518606 3.090968 23 H 2.508921 2.538941 3.173419 2.508976 2.526446 24 H 5.099025 5.150647 5.978985 8.873201 7.526093 25 H 5.987824 5.289515 5.962996 9.662897 8.544378 26 H 6.042460 5.966233 6.334971 9.824450 8.571941 21 22 23 24 25 21 H 0.000000 22 H 2.538730 0.000000 23 H 3.090498 1.768294 0.000000 24 H 8.185194 7.716385 7.029300 0.000000 25 H 9.040009 8.109444 7.570748 1.793993 0.000000 26 H 8.912035 8.394030 8.047120 1.798450 1.782722 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815130 1.306738 0.802484 2 7 0 -1.799282 1.880375 0.057983 3 6 0 -1.205207 2.734296 -0.881633 4 6 0 0.151187 2.702818 -0.661251 5 7 0 0.377590 1.828661 0.410803 6 6 0 2.460345 0.538121 -0.146378 7 6 0 1.702179 1.379050 0.902707 8 6 0 4.566840 -0.834677 -0.620528 9 6 0 3.790730 -0.001956 0.421089 10 6 0 -3.204051 1.441341 0.082875 11 53 0 -0.997661 -1.765977 -0.050266 12 1 0 -0.963152 0.608931 1.605205 13 1 0 -1.781506 3.273574 -1.614473 14 1 0 0.951588 3.214643 -1.168203 15 1 0 2.662883 1.150899 -1.038216 16 1 0 1.818498 -0.297102 -0.455726 17 1 0 1.525020 0.776029 1.799707 18 1 0 2.281939 2.264703 1.194476 19 1 0 5.501536 -1.225757 -0.198514 20 1 0 3.966538 -1.687719 -0.961186 21 1 0 4.822178 -0.229364 -1.501292 22 1 0 4.420487 0.832919 0.769247 23 1 0 3.579655 -0.629322 1.300020 24 1 0 -3.227543 0.366030 -0.143025 25 1 0 -3.644954 1.621797 1.068267 26 1 0 -3.766651 1.998890 -0.669861 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6072693 0.4664576 0.2819538 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9422996352 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710489776 A.U. after 11 cycles Convg = 0.2784D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170031 -0.000060763 -0.000287701 2 7 0.000061124 0.000059320 0.000351147 3 6 -0.000013608 -0.000039918 -0.000051123 4 6 -0.000027100 -0.000029055 -0.000065275 5 7 -0.000285824 0.000045416 0.000238888 6 6 0.000041116 -0.000076731 0.000065793 7 6 0.000101737 -0.000078219 -0.000031650 8 6 -0.000043201 0.000004811 0.000031630 9 6 0.000039692 0.000027436 0.000042760 10 6 -0.000000889 -0.000031276 -0.000124361 11 53 0.000009634 -0.000013556 0.000078247 12 1 -0.000002577 -0.000082111 -0.000114935 13 1 -0.000020517 0.000009819 0.000008154 14 1 0.000039118 0.000020903 0.000025965 15 1 0.000008947 -0.000022683 -0.000019315 16 1 -0.000051021 0.000185039 -0.000101354 17 1 0.000004546 0.000012143 -0.000001587 18 1 0.000023302 -0.000031334 -0.000003369 19 1 -0.000012598 0.000033679 0.000009642 20 1 -0.000008943 0.000074042 -0.000041471 21 1 0.000007908 -0.000013363 -0.000006481 22 1 0.000005891 0.000010954 -0.000036309 23 1 -0.000002017 0.000025319 -0.000007443 24 1 -0.000060634 -0.000007263 0.000019716 25 1 0.000019053 -0.000007057 0.000030662 26 1 -0.000003172 -0.000015552 -0.000010232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351147 RMS 0.000083680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000214241 RMS 0.000046490 Search for a local minimum. Step number 55 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 47 48 50 51 52 53 54 55 DE= 1.21D-06 DEPred=-2.37D-06 R=-5.13D-01 Trust test=-5.13D-01 RLast= 6.40D-02 DXMaxT set to 1.79D-01 ITU= -1 -1 0 1 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 -1 ITU= 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00041 0.00066 0.00121 0.00156 0.00310 Eigenvalues --- 0.00393 0.00608 0.00901 0.01058 0.01208 Eigenvalues --- 0.01307 0.01787 0.02031 0.02349 0.03010 Eigenvalues --- 0.03498 0.03965 0.04551 0.04683 0.04906 Eigenvalues --- 0.05246 0.05480 0.05592 0.05753 0.06918 Eigenvalues --- 0.06998 0.07552 0.07773 0.08176 0.08334 Eigenvalues --- 0.09435 0.09689 0.11485 0.12364 0.12643 Eigenvalues --- 0.15068 0.15854 0.15965 0.16160 0.16201 Eigenvalues --- 0.16437 0.17119 0.18375 0.19169 0.21848 Eigenvalues --- 0.25234 0.25928 0.26981 0.27779 0.28199 Eigenvalues --- 0.32727 0.33532 0.34089 0.36006 0.36966 Eigenvalues --- 0.37093 0.37149 0.37204 0.37213 0.37235 Eigenvalues --- 0.37242 0.37246 0.37274 0.37335 0.37419 Eigenvalues --- 0.37711 0.38173 0.39389 0.40214 0.45284 Eigenvalues --- 0.49327 0.56870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-7.19730325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.70348 -0.50418 -0.62100 0.26989 0.15181 Iteration 1 RMS(Cart)= 0.00481533 RMS(Int)= 0.00005794 Iteration 2 RMS(Cart)= 0.00002911 RMS(Int)= 0.00005022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57162 0.00009 0.00019 0.00010 0.00029 2.57191 R2 2.56919 0.00021 -0.00001 0.00019 0.00018 2.56937 R3 2.02933 0.00009 0.00002 0.00006 0.00011 2.02944 R4 2.64898 -0.00003 -0.00028 -0.00012 -0.00039 2.64859 R5 2.78165 -0.00005 -0.00051 0.00018 -0.00033 2.78132 R6 2.59751 -0.00002 0.00023 -0.00008 0.00017 2.59767 R7 2.03529 0.00000 -0.00004 0.00003 -0.00001 2.03528 R8 2.64879 -0.00003 -0.00012 0.00000 -0.00012 2.64867 R9 2.03495 -0.00001 -0.00002 -0.00001 -0.00003 2.03493 R10 2.80206 -0.00013 -0.00072 0.00009 -0.00063 2.80143 R11 2.91689 -0.00013 0.00006 -0.00017 -0.00011 2.91679 R12 2.91755 -0.00007 -0.00002 -0.00018 -0.00022 2.91733 R13 2.08032 -0.00003 -0.00005 -0.00003 -0.00009 2.08024 R14 2.07462 -0.00013 -0.00012 -0.00003 -0.00018 2.07444 R15 2.06977 -0.00001 -0.00006 0.00005 -0.00002 2.06975 R16 2.07494 -0.00004 -0.00004 -0.00003 -0.00006 2.07488 R17 2.91578 -0.00003 0.00024 -0.00009 0.00018 2.91596 R18 2.07414 -0.00001 -0.00003 -0.00002 -0.00005 2.07409 R19 2.07362 -0.00005 -0.00012 -0.00001 -0.00010 2.07351 R20 2.07642 -0.00002 -0.00008 0.00000 -0.00008 2.07634 R21 2.08284 0.00000 -0.00014 0.00009 -0.00005 2.08279 R22 2.07926 0.00000 -0.00008 0.00006 -0.00002 2.07924 R23 2.07687 -0.00003 0.00011 -0.00003 0.00008 2.07696 R24 2.06833 -0.00002 0.00002 0.00000 0.00003 2.06836 R25 2.06490 -0.00002 -0.00007 -0.00001 -0.00008 2.06483 R26 5.47106 0.00000 0.00669 -0.00112 0.00558 5.47664 R27 6.05088 0.00000 -0.00482 -0.00075 -0.00559 6.04529 R28 9.53875 -0.00002 -0.00152 0.00354 0.00202 9.54077 A1 1.89127 -0.00012 -0.00015 -0.00008 -0.00023 1.89104 A2 2.19343 0.00006 -0.00026 0.00026 0.00006 2.19349 A3 2.19658 0.00006 0.00028 -0.00015 0.00009 2.19666 A4 1.89337 0.00005 0.00003 0.00013 0.00015 1.89352 A5 2.15939 -0.00020 -0.00102 0.00008 -0.00093 2.15846 A6 2.21114 0.00015 0.00143 -0.00001 0.00143 2.21257 A7 1.87212 0.00003 0.00013 -0.00011 0.00003 1.87215 A8 2.13452 0.00001 0.00015 0.00007 0.00022 2.13474 A9 2.27651 -0.00004 -0.00028 0.00004 -0.00024 2.27626 A10 1.87161 0.00001 -0.00021 0.00020 -0.00002 1.87159 A11 2.27457 -0.00006 0.00021 -0.00030 -0.00008 2.27449 A12 2.13699 0.00005 -0.00001 0.00011 0.00010 2.13710 A13 1.89447 0.00003 0.00022 -0.00015 0.00008 1.89456 A14 2.17939 -0.00007 0.00036 -0.00022 0.00005 2.17944 A15 2.19830 0.00004 -0.00040 0.00029 -0.00004 2.19825 A16 1.94338 -0.00006 0.00026 -0.00015 0.00013 1.94351 A17 1.91529 0.00003 -0.00005 -0.00003 -0.00003 1.91526 A18 1.89528 -0.00003 -0.00046 -0.00005 -0.00056 1.89472 A19 1.91128 0.00000 -0.00025 0.00008 -0.00024 1.91105 A20 1.91902 0.00008 0.00096 -0.00002 0.00106 1.92007 A21 1.87839 -0.00001 -0.00050 0.00019 -0.00038 1.87801 A22 1.95897 -0.00007 -0.00054 0.00018 -0.00036 1.95862 A23 1.86935 0.00002 0.00028 0.00035 0.00060 1.86995 A24 1.89152 0.00002 0.00036 -0.00042 -0.00002 1.89150 A25 1.91359 0.00005 0.00043 -0.00008 0.00036 1.91395 A26 1.93980 -0.00001 -0.00009 -0.00002 -0.00012 1.93968 A27 1.88796 -0.00001 -0.00043 -0.00001 -0.00044 1.88752 A28 1.94023 0.00000 0.00013 -0.00007 0.00007 1.94030 A29 1.93259 -0.00002 -0.00018 0.00001 -0.00023 1.93236 A30 1.93982 0.00003 -0.00009 0.00007 -0.00001 1.93981 A31 1.88415 0.00003 -0.00016 0.00020 0.00001 1.88416 A32 1.88241 -0.00001 0.00007 -0.00001 0.00005 1.88246 A33 1.88235 -0.00003 0.00024 -0.00020 0.00011 1.88246 A34 1.95422 0.00000 -0.00017 0.00010 -0.00013 1.95409 A35 1.92142 0.00001 -0.00012 0.00002 -0.00013 1.92128 A36 1.90473 -0.00002 0.00033 -0.00015 0.00026 1.90498 A37 1.91202 -0.00001 -0.00018 0.00017 0.00004 1.91206 A38 1.90501 0.00003 0.00002 0.00009 0.00009 1.90511 A39 1.86416 -0.00001 0.00014 -0.00025 -0.00012 1.86404 A40 1.88467 -0.00009 -0.00080 0.00000 -0.00080 1.88387 A41 1.92889 0.00003 0.00064 0.00005 0.00069 1.92958 A42 1.90448 0.00001 0.00018 -0.00014 0.00004 1.90452 A43 1.91533 0.00003 0.00091 0.00019 0.00110 1.91643 A44 1.92478 0.00003 -0.00102 -0.00012 -0.00114 1.92364 A45 1.90569 -0.00001 0.00008 0.00001 0.00009 1.90578 A46 1.25099 -0.00003 -0.00114 -0.00130 -0.00248 1.24851 A47 1.64963 -0.00003 -0.00086 -0.00144 -0.00232 1.64731 A48 0.46255 0.00001 0.00023 -0.00051 -0.00023 0.46232 A49 1.67826 -0.00010 -0.00353 0.00087 -0.00253 1.67573 A50 2.54546 0.00010 0.00340 0.00198 0.00553 2.55099 A51 2.08753 0.00003 0.00075 0.00027 0.00101 2.08855 D1 0.05805 -0.00001 -0.00047 0.00020 -0.00027 0.05778 D2 3.00204 0.00002 0.00203 0.00119 0.00322 3.00525 D3 3.13617 0.00001 -0.00215 0.00058 -0.00160 3.13457 D4 -0.20303 0.00004 0.00034 0.00156 0.00188 -0.20115 D5 -0.05739 0.00001 0.00039 -0.00029 0.00010 -0.05729 D6 -3.04763 0.00001 -0.00080 0.00027 -0.00053 -3.04816 D7 -3.13536 -0.00001 0.00210 -0.00069 0.00144 -3.13393 D8 0.15758 -0.00001 0.00091 -0.00012 0.00080 0.15838 D9 1.52347 -0.00006 -0.00005 -0.00181 -0.00184 1.52163 D10 -1.69247 -0.00003 -0.00205 -0.00137 -0.00341 -1.69588 D11 -0.03624 0.00000 0.00036 -0.00003 0.00033 -0.03591 D12 3.09747 0.00000 0.00029 0.00008 0.00037 3.09783 D13 -2.97277 0.00002 -0.00187 -0.00106 -0.00294 -2.97572 D14 0.16094 0.00002 -0.00194 -0.00096 -0.00291 0.15803 D15 -0.95656 0.00000 0.00606 0.00416 0.01021 -0.94634 D16 1.13857 0.00000 0.00705 0.00442 0.01147 1.15003 D17 -3.04892 0.00001 0.00765 0.00438 0.01203 -3.03688 D18 1.95070 0.00001 0.00878 0.00534 0.01413 1.96482 D19 -2.23737 0.00001 0.00977 0.00560 0.01538 -2.22199 D20 -0.14166 0.00002 0.01038 0.00557 0.01595 -0.12572 D21 0.00110 0.00000 -0.00012 -0.00016 -0.00027 0.00083 D22 3.13876 -0.00001 -0.00046 0.00006 -0.00041 3.13834 D23 -3.13174 0.00001 -0.00004 -0.00027 -0.00031 -3.13206 D24 0.00592 -0.00001 -0.00039 -0.00006 -0.00046 0.00546 D25 0.03447 -0.00001 -0.00016 0.00028 0.00012 0.03459 D26 3.02265 -0.00002 0.00113 -0.00035 0.00077 3.02342 D27 -3.10356 0.00000 0.00015 0.00009 0.00025 -3.10332 D28 -0.11539 0.00000 0.00145 -0.00054 0.00090 -0.11449 D29 1.83890 0.00004 -0.00186 -0.00279 -0.00464 1.83426 D30 -0.26219 0.00001 -0.00225 -0.00303 -0.00526 -0.26745 D31 -2.29536 -0.00001 -0.00208 -0.00298 -0.00505 -2.30040 D32 -1.12518 0.00004 -0.00333 -0.00208 -0.00539 -1.13057 D33 3.05691 0.00001 -0.00372 -0.00232 -0.00601 3.05090 D34 1.02375 0.00000 -0.00355 -0.00228 -0.00580 1.01795 D35 -3.07170 -0.00004 -0.00119 -0.00194 -0.00313 -3.07483 D36 -0.99643 -0.00003 -0.00089 -0.00143 -0.00237 -0.99880 D37 1.08995 -0.00002 -0.00120 -0.00151 -0.00276 1.08719 D38 1.09247 -0.00002 -0.00102 -0.00192 -0.00289 1.08958 D39 -3.11544 0.00000 -0.00072 -0.00142 -0.00213 -3.11757 D40 -1.02905 0.00001 -0.00104 -0.00149 -0.00253 -1.03158 D41 -0.95640 -0.00001 -0.00013 -0.00209 -0.00210 -0.95849 D42 1.11888 0.00001 0.00017 -0.00159 -0.00134 1.11754 D43 -3.07792 0.00002 -0.00015 -0.00167 -0.00173 -3.07965 D44 -3.13264 0.00002 0.00052 0.00059 0.00109 -3.13155 D45 -1.00118 0.00001 0.00008 0.00090 0.00096 -1.00022 D46 1.03951 -0.00001 0.00038 0.00052 0.00089 1.04039 D47 -1.01130 0.00001 0.00047 0.00051 0.00098 -1.01032 D48 1.12016 0.00001 0.00003 0.00081 0.00084 1.12100 D49 -3.12234 -0.00001 0.00033 0.00044 0.00077 -3.12157 D50 1.04915 0.00005 0.00029 0.00077 0.00100 1.05016 D51 -3.10257 0.00004 -0.00015 0.00107 0.00087 -3.10170 D52 -1.06188 0.00002 0.00015 0.00070 0.00080 -1.06108 D53 -0.02570 0.00001 0.00695 0.00784 0.01490 -0.01079 D54 2.10452 -0.00004 0.00758 0.00760 0.01537 2.11989 D55 -2.09797 0.00000 0.00753 0.00780 0.01546 -2.08252 D56 -3.12509 0.00000 -0.00114 -0.00010 -0.00129 -3.12638 D57 1.02127 0.00000 -0.00074 -0.00032 -0.00106 1.02021 D58 -1.01422 0.00000 -0.00082 -0.00016 -0.00099 -1.01521 D59 -1.03073 0.00003 -0.00138 0.00011 -0.00138 -1.03211 D60 3.11563 0.00002 -0.00098 -0.00010 -0.00115 3.11448 D61 1.08014 0.00002 -0.00106 0.00005 -0.00108 1.07906 D62 1.06110 -0.00001 -0.00126 -0.00009 -0.00140 1.05970 D63 -1.07573 -0.00001 -0.00086 -0.00030 -0.00116 -1.07689 D64 -3.11122 -0.00001 -0.00094 -0.00015 -0.00110 -3.11232 D65 0.27314 0.00000 0.00601 0.00279 0.00880 0.28193 D66 2.40073 0.00000 0.00595 0.00284 0.00875 2.40948 D67 -1.85279 0.00000 0.00608 0.00282 0.00888 -1.84391 D68 1.03696 -0.00003 0.00228 0.00247 0.00466 1.04162 D69 1.27494 0.00000 0.00228 0.00174 0.00399 1.27893 D70 0.06024 -0.00005 -0.00860 -0.00828 -0.01697 0.04327 D71 -2.52669 0.00001 -0.00893 -0.00944 -0.01827 -2.54496 D72 -0.11867 -0.00009 -0.00857 -0.00423 -0.01269 -0.13135 D73 0.40668 -0.00004 -0.00912 -0.00563 -0.01449 0.39219 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.025192 0.001800 NO RMS Displacement 0.004826 0.001200 NO Predicted change in Energy=-1.828661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894878 1.050207 -0.889973 2 7 0 1.800925 1.765517 -0.169055 3 6 0 1.176549 2.225524 0.998403 4 6 0 -0.134618 1.815701 0.948477 5 7 0 -0.302817 1.106803 -0.248897 6 6 0 -1.804086 -0.839082 0.271116 7 6 0 -1.518019 0.361533 -0.655748 8 6 0 -3.323885 -2.852117 0.700000 9 6 0 -3.016562 -1.655842 -0.224938 10 6 0 3.242055 1.792733 -0.466773 11 53 0 2.081313 -1.911996 -0.741355 12 1 0 1.080179 0.577550 -1.836329 13 1 0 1.704995 2.785437 1.751545 14 1 0 -0.938150 1.963978 1.649853 15 1 0 -1.995948 -0.481342 1.294348 16 1 0 -0.910413 -1.475720 0.304129 17 1 0 -1.351520 0.006204 -1.678308 18 1 0 -2.364311 1.060917 -0.670293 19 1 0 -4.177767 -3.432266 0.327234 20 1 0 -2.459737 -3.525254 0.764050 21 1 0 -3.564305 -2.514721 1.717650 22 1 0 -3.905184 -1.007884 -0.297532 23 1 0 -2.810367 -2.027750 -1.239728 24 1 0 3.601592 0.754501 -0.494713 25 1 0 3.426061 2.274974 -1.431954 26 1 0 3.759140 2.350396 0.317790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.360996 0.000000 3 C 2.242024 1.401574 0.000000 4 C 2.241817 2.235559 1.374629 0.000000 5 N 1.359653 2.205904 2.235133 1.401618 0.000000 6 C 3.493129 4.469205 4.336466 3.208398 2.512108 7 C 2.520160 3.636404 3.670337 2.569425 1.482454 8 C 5.962727 6.952804 6.791567 5.658771 5.069547 9 C 4.802535 5.909061 5.843265 4.661987 3.872621 10 C 2.497935 1.471813 2.569117 3.661336 3.617194 11 I 3.194427 3.732325 4.578693 4.654204 3.878111 12 H 1.073932 2.170379 3.280367 3.280837 2.170881 13 H 3.262657 2.176728 1.077024 2.229233 3.294070 14 H 3.262772 3.293986 2.228171 1.076837 2.177992 15 H 3.933672 4.648243 4.180842 2.976673 2.787562 16 H 3.326449 4.252161 4.305419 3.442455 2.710062 17 H 2.599562 3.912919 4.298988 3.413961 2.086698 18 H 3.266602 4.254044 4.083938 2.856860 2.104622 19 H 6.877928 7.937759 7.818552 6.653884 5.995858 20 H 5.909660 6.856835 6.808006 5.828035 5.209061 21 H 6.276363 7.117991 6.742621 5.577360 5.255478 22 H 5.256170 6.345703 6.161038 4.872612 4.177477 23 H 4.829596 6.066237 6.244603 5.169139 4.134607 24 H 2.751358 2.090600 3.205329 4.143453 3.927971 25 H 2.863683 2.120265 3.312005 4.307646 4.082742 26 H 3.369448 2.100883 2.673687 3.980580 4.285692 6 7 8 9 10 6 C 0.000000 7 C 1.543498 0.000000 8 C 2.558523 3.927690 0.000000 9 C 1.543783 2.549712 1.543059 0.000000 10 C 5.738856 4.974168 8.126965 7.149926 0.000000 11 I 4.156027 4.258104 5.672521 5.130363 3.892009 12 H 3.842805 2.862004 6.131179 4.936386 2.833031 13 H 5.257610 4.696615 7.627411 6.776765 2.875578 14 H 3.241590 2.867032 5.457904 4.575777 4.688661 15 H 1.100815 2.177551 2.781590 2.174703 5.975754 16 H 1.097747 2.160103 2.806426 2.179041 5.340418 17 H 2.172459 1.095267 4.209105 2.765329 5.075474 18 H 2.193193 1.097979 4.255622 2.829231 5.657589 19 H 3.515981 4.736394 1.097562 2.192938 9.109601 20 H 2.808626 4.243792 1.097255 2.186973 7.893436 21 H 2.828180 4.253604 1.098749 2.193478 8.345802 22 H 2.183225 2.775280 2.175816 1.102166 7.678224 23 H 2.169835 2.778465 2.169292 1.100287 7.198983 24 H 5.687473 5.137195 7.899194 7.048581 1.099078 25 H 6.320777 5.357955 8.740369 7.643009 1.094527 26 H 6.412833 5.722915 8.796674 7.890161 1.092659 11 12 13 14 15 11 I 0.000000 12 H 2.898116 0.000000 13 H 5.331233 4.258873 0.000000 14 H 5.464266 4.260199 2.769721 0.000000 15 H 4.776495 4.514968 4.957606 2.687919 0.000000 16 H 3.199030 3.572104 5.205078 3.693679 1.774178 17 H 4.042488 2.502911 5.369387 3.883350 3.080531 18 H 5.348535 3.668486 5.039695 2.869239 2.524691 19 H 6.529103 6.957415 8.677292 6.431477 3.795208 20 H 5.048759 6.010488 7.625285 5.764681 3.124375 21 H 6.187325 6.615447 7.473845 5.192305 2.602607 22 H 6.070630 5.453012 7.075459 4.628992 2.540967 23 H 4.918364 4.720155 7.245894 5.271505 3.078344 24 H 3.079333 2.861603 3.573157 5.164422 6.005039 25 H 4.451516 2.923685 3.654764 5.351690 6.665446 26 H 4.701583 3.867822 2.542523 4.897780 6.487946 16 17 18 19 20 16 H 0.000000 17 H 2.514106 0.000000 18 H 3.081857 1.776023 0.000000 19 H 3.808439 4.881900 4.946956 0.000000 20 H 2.610081 4.434461 4.806184 1.775129 0.000000 21 H 3.181307 4.773260 4.464017 1.775241 1.774994 22 H 3.090230 3.075080 2.606373 2.518385 3.090862 23 H 2.509593 2.541172 3.172237 2.509546 2.525982 24 H 5.096099 5.147248 5.976346 8.872601 7.525988 25 H 5.990550 5.294647 5.965104 9.668792 8.550304 26 H 6.036893 5.966447 6.335275 9.820070 8.567196 21 22 23 24 25 21 H 0.000000 22 H 2.539236 0.000000 23 H 3.090575 1.768187 0.000000 24 H 8.181225 7.713402 7.029167 0.000000 25 H 9.040266 8.112412 7.579144 1.794734 0.000000 26 H 8.902911 8.390384 8.046891 1.797738 1.782760 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809615 1.308794 0.802369 2 7 0 -1.793697 1.882482 0.057537 3 6 0 -1.199534 2.734351 -0.883579 4 6 0 0.157111 2.701566 -0.664386 5 7 0 0.383403 1.828847 0.408781 6 6 0 2.461131 0.530015 -0.145085 7 6 0 1.707645 1.379229 0.900610 8 6 0 4.565533 -0.846025 -0.618426 9 6 0 3.793556 -0.006338 0.420808 10 6 0 -3.199224 1.446821 0.087949 11 53 0 -1.003382 -1.763613 -0.050350 12 1 0 -0.957926 0.613311 1.607129 13 1 0 -1.775650 3.273481 -1.616662 14 1 0 0.957605 3.211564 -1.173000 15 1 0 2.660437 1.135949 -1.042256 16 1 0 1.816892 -0.306397 -0.445784 17 1 0 1.531620 0.782700 1.802152 18 1 0 2.290259 2.265301 1.185209 19 1 0 5.502478 -1.233370 -0.198022 20 1 0 3.964212 -1.701895 -0.949889 21 1 0 4.816197 -0.246942 -1.504720 22 1 0 4.424618 0.830871 0.760827 23 1 0 3.586118 -0.627712 1.304830 24 1 0 -3.224005 0.368483 -0.123107 25 1 0 -3.641147 1.642724 1.069945 26 1 0 -3.760005 1.993662 -0.673887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6077072 0.4660421 0.2818947 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9608010143 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15684. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -434.710488113 A.U. after 11 cycles Convg = 0.2769D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15684. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145937 -0.000008713 -0.000111891 2 7 -0.000095169 0.000039802 0.000040283 3 6 -0.000063516 -0.000049240 0.000003178 4 6 0.000056988 -0.000013984 -0.000050196 5 7 -0.000115367 0.000116571 0.000112044 6 6 0.000020872 -0.000027111 0.000045527 7 6 -0.000045603 -0.000106895 0.000008502 8 6 -0.000036473 0.000042942 -0.000057005 9 6 0.000043826 -0.000046902 0.000079629 10 6 0.000103834 -0.000052627 0.000022035 11 53 -0.000004852 -0.000022152 0.000043358 12 1 -0.000005994 -0.000082945 -0.000048586 13 1 0.000000466 0.000002077 0.000006176 14 1 0.000022694 0.000016501 0.000025080 15 1 0.000007670 0.000016784 -0.000006886 16 1 -0.000039167 0.000066622 -0.000074657 17 1 0.000026080 -0.000003116 0.000000765 18 1 0.000009815 0.000004513 -0.000003110 19 1 -0.000026562 0.000026102 0.000000482 20 1 0.000014960 0.000048181 -0.000005177 21 1 0.000005414 -0.000002784 0.000007782 22 1 -0.000016807 0.000022503 -0.000032665 23 1 -0.000000303 0.000008056 -0.000021136 24 1 -0.000010582 0.000010607 -0.000004302 25 1 -0.000007332 -0.000018855 0.000015082 26 1 0.000009171 0.000014064 0.000005688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145937 RMS 0.000047943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000141755 RMS 0.000024774 Search for a local minimum. Step number 56 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 47 48 50 51 52 53 54 55 56 DE= 1.66D-06 DEPred=-1.83D-06 R=-9.10D-01 Trust test=-9.10D-01 RLast= 5.88D-02 DXMaxT set to 8.93D-02 ITU= -1 -1 -1 0 1 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 1 ITU= -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00040 0.00063 0.00097 0.00155 0.00310 Eigenvalues --- 0.00393 0.00616 0.00908 0.01048 0.01195 Eigenvalues --- 0.01270 0.01745 0.02032 0.02378 0.02988 Eigenvalues --- 0.03496 0.03991 0.04536 0.04686 0.04908 Eigenvalues --- 0.05239 0.05429 0.05498 0.05730 0.06950 Eigenvalues --- 0.06973 0.07587 0.07768 0.08096 0.08362 Eigenvalues --- 0.09442 0.09726 0.11481 0.12368 0.12675 Eigenvalues --- 0.15010 0.15567 0.15879 0.16012 0.16234 Eigenvalues --- 0.16437 0.17139 0.18385 0.19051 0.22663 Eigenvalues --- 0.25504 0.25812 0.26952 0.27828 0.28283 Eigenvalues --- 0.32879 0.33387 0.34025 0.35966 0.36982 Eigenvalues --- 0.37085 0.37144 0.37211 0.37216 0.37233 Eigenvalues --- 0.37240 0.37253 0.37273 0.37341 0.37381 Eigenvalues --- 0.37705 0.38321 0.39159 0.40799 0.44092 Eigenvalues --- 0.48763 0.56888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.93310538D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40051 -0.44704 -0.05485 0.07115 0.03023 Iteration 1 RMS(Cart)= 0.00239757 RMS(Int)= 0.00001449 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57191 0.00003 0.00008 -0.00006 0.00002 2.57193 R2 2.56937 0.00014 0.00020 0.00007 0.00027 2.56964 R3 2.02944 0.00006 0.00012 -0.00010 0.00002 2.02946 R4 2.64859 0.00000 -0.00018 0.00006 -0.00012 2.64847 R5 2.78132 0.00007 -0.00006 0.00017 0.00011 2.78143 R6 2.59767 -0.00008 -0.00001 -0.00008 -0.00009 2.59758 R7 2.03528 0.00001 0.00001 0.00000 0.00000 2.03529 R8 2.64867 -0.00002 -0.00009 -0.00001 -0.00010 2.64857 R9 2.03493 0.00001 0.00000 0.00002 0.00001 2.03494 R10 2.80143 0.00002 -0.00018 0.00014 -0.00004 2.80139 R11 2.91679 -0.00008 -0.00007 -0.00003 -0.00010 2.91669 R12 2.91733 -0.00003 -0.00018 0.00007 -0.00012 2.91720 R13 2.08024 0.00000 -0.00003 -0.00001 -0.00003 2.08020 R14 2.07444 -0.00006 -0.00020 0.00007 -0.00013 2.07431 R15 2.06975 0.00000 0.00000 0.00001 0.00001 2.06976 R16 2.07488 0.00000 -0.00004 0.00002 -0.00001 2.07487 R17 2.91596 -0.00007 -0.00002 -0.00016 -0.00017 2.91579 R18 2.07409 0.00000 -0.00001 0.00000 0.00000 2.07409 R19 2.07351 -0.00001 0.00002 0.00000 0.00002 2.07353 R20 2.07634 0.00000 -0.00002 0.00001 -0.00001 2.07632 R21 2.08279 0.00002 0.00001 0.00005 0.00005 2.08285 R22 2.07924 0.00002 0.00000 0.00006 0.00006 2.07930 R23 2.07696 -0.00003 -0.00001 0.00001 0.00000 2.07696 R24 2.06836 -0.00001 -0.00001 0.00002 0.00000 2.06836 R25 2.06483 0.00001 0.00000 0.00001 0.00001 2.06483 R26 5.47664 0.00001 0.00206 0.00129 0.00334 5.47999 R27 6.04529 0.00001 -0.00559 -0.00113 -0.00672 6.03857 R28 9.54077 -0.00002 -0.01032 0.00165 -0.00867 9.53210 A1 1.89104 -0.00007 -0.00011 -0.00003 -0.00015 1.89089 A2 2.19349 0.00006 0.00020 0.00001 0.00022 2.19371 A3 2.19666 0.00002 -0.00008 0.00000 -0.00009 2.19657 A4 1.89352 0.00002 0.00006 -0.00001 0.00004 1.89356 A5 2.15846 0.00000 -0.00042 0.00029 -0.00013 2.15833 A6 2.21257 -0.00002 0.00045 -0.00031 0.00015 2.21272 A7 1.87215 0.00003 0.00005 0.00003 0.00007 1.87222 A8 2.13474 -0.00001 0.00008 -0.00005 0.00003 2.13477 A9 2.27626 -0.00002 -0.00012 0.00002 -0.00010 2.27616 A10 1.87159 0.00002 0.00001 -0.00002 -0.00001 1.87158 A11 2.27449 -0.00005 -0.00013 -0.00004 -0.00017 2.27432 A12 2.13710 0.00003 0.00012 0.00005 0.00017 2.13727 A13 1.89456 0.00001 0.00000 0.00001 0.00001 1.89457 A14 2.17944 -0.00003 -0.00013 0.00009 -0.00005 2.17939 A15 2.19825 0.00002 0.00006 -0.00008 0.00000 2.19825 A16 1.94351 -0.00004 0.00013 -0.00021 -0.00006 1.94345 A17 1.91526 0.00001 0.00006 -0.00011 -0.00006 1.91520 A18 1.89472 -0.00001 -0.00051 0.00016 -0.00034 1.89438 A19 1.91105 0.00001 0.00009 0.00018 0.00026 1.91130 A20 1.92007 0.00003 0.00018 -0.00008 0.00010 1.92018 A21 1.87801 0.00000 0.00004 0.00007 0.00010 1.87812 A22 1.95862 0.00000 -0.00027 0.00019 -0.00008 1.95854 A23 1.86995 0.00000 0.00011 -0.00008 0.00002 1.86997 A24 1.89150 -0.00001 0.00005 -0.00016 -0.00010 1.89140 A25 1.91395 0.00000 -0.00002 -0.00002 -0.00004 1.91391 A26 1.93968 0.00000 0.00017 0.00008 0.00025 1.93993 A27 1.88752 0.00001 -0.00004 -0.00002 -0.00006 1.88745 A28 1.94030 0.00000 0.00002 0.00003 0.00004 1.94034 A29 1.93236 -0.00002 -0.00022 -0.00003 -0.00026 1.93211 A30 1.93981 0.00001 0.00005 -0.00002 0.00004 1.93985 A31 1.88416 0.00003 0.00015 0.00014 0.00029 1.88444 A32 1.88246 0.00000 0.00003 0.00001 0.00004 1.88250 A33 1.88246 -0.00002 -0.00002 -0.00012 -0.00014 1.88232 A34 1.95409 0.00002 -0.00009 0.00014 0.00004 1.95413 A35 1.92128 -0.00001 0.00003 0.00002 0.00005 1.92133 A36 1.90498 -0.00001 0.00000 0.00000 0.00001 1.90499 A37 1.91206 -0.00001 0.00017 -0.00004 0.00014 1.91220 A38 1.90511 0.00001 -0.00004 -0.00003 -0.00007 1.90504 A39 1.86404 -0.00001 -0.00007 -0.00010 -0.00018 1.86386 A40 1.88387 0.00000 -0.00032 0.00009 -0.00023 1.88364 A41 1.92958 -0.00003 0.00009 -0.00009 0.00001 1.92958 A42 1.90452 0.00001 0.00010 -0.00010 0.00000 1.90452 A43 1.91643 0.00000 0.00030 -0.00001 0.00029 1.91672 A44 1.92364 0.00002 -0.00018 0.00008 -0.00010 1.92354 A45 1.90578 0.00000 -0.00001 0.00003 0.00002 1.90580 A46 1.24851 0.00000 -0.00074 -0.00063 -0.00138 1.24713 A47 1.64731 -0.00001 0.00016 -0.00085 -0.00070 1.64661 A48 0.46232 0.00000 0.00113 -0.00035 0.00079 0.46310 A49 1.67573 -0.00002 -0.00079 -0.00049 -0.00125 1.67447 A50 2.55099 0.00005 0.00265 0.00119 0.00390 2.55489 A51 2.08855 0.00002 0.00128 0.00027 0.00155 2.09009 D1 0.05778 0.00001 -0.00005 0.00034 0.00029 0.05807 D2 3.00525 0.00000 0.00048 0.00015 0.00063 3.00588 D3 3.13457 0.00002 0.00006 0.00002 0.00007 3.13464 D4 -0.20115 0.00001 0.00059 -0.00017 0.00041 -0.20074 D5 -0.05729 -0.00001 -0.00002 -0.00035 -0.00036 -0.05765 D6 -3.04816 0.00000 0.00038 -0.00049 -0.00011 -3.04827 D7 -3.13393 -0.00002 -0.00014 -0.00002 -0.00016 -3.13408 D8 0.15838 -0.00001 0.00026 -0.00016 0.00010 0.15848 D9 1.52163 0.00001 -0.00075 -0.00039 -0.00114 1.52049 D10 -1.69588 0.00002 -0.00063 -0.00077 -0.00140 -1.69728 D11 -0.03591 -0.00001 0.00010 -0.00021 -0.00011 -0.03602 D12 3.09783 -0.00001 0.00013 -0.00030 -0.00017 3.09767 D13 -2.97572 0.00000 -0.00033 -0.00009 -0.00043 -2.97614 D14 0.15803 0.00000 -0.00030 -0.00018 -0.00048 0.15755 D15 -0.94634 0.00001 0.00221 0.00006 0.00227 -0.94407 D16 1.15003 0.00000 0.00244 0.00005 0.00249 1.15253 D17 -3.03688 -0.00001 0.00255 -0.00003 0.00252 -3.03436 D18 1.96482 0.00001 0.00278 -0.00012 0.00266 1.96748 D19 -2.22199 0.00000 0.00300 -0.00012 0.00288 -2.21911 D20 -0.12572 -0.00002 0.00311 -0.00020 0.00291 -0.12281 D21 0.00083 0.00000 -0.00011 0.00000 -0.00012 0.00071 D22 3.13834 -0.00001 -0.00014 -0.00013 -0.00028 3.13806 D23 -3.13206 0.00000 -0.00015 0.00010 -0.00005 -3.13211 D24 0.00546 -0.00001 -0.00018 -0.00003 -0.00022 0.00524 D25 0.03459 0.00001 0.00009 0.00021 0.00030 0.03489 D26 3.02342 -0.00001 -0.00034 0.00037 0.00003 3.02345 D27 -3.10332 0.00001 0.00011 0.00033 0.00045 -3.10287 D28 -0.11449 -0.00001 -0.00031 0.00049 0.00018 -0.11431 D29 1.83426 -0.00001 -0.00180 -0.00156 -0.00336 1.83091 D30 -0.26745 -0.00001 -0.00169 -0.00159 -0.00328 -0.27073 D31 -2.30040 -0.00001 -0.00172 -0.00145 -0.00316 -2.30357 D32 -1.13057 0.00001 -0.00132 -0.00174 -0.00306 -1.13363 D33 3.05090 0.00001 -0.00121 -0.00177 -0.00298 3.04792 D34 1.01795 0.00001 -0.00125 -0.00162 -0.00286 1.01509 D35 -3.07483 -0.00001 0.00041 -0.00058 -0.00017 -3.07500 D36 -0.99880 -0.00002 0.00037 -0.00058 -0.00022 -0.99902 D37 1.08719 0.00000 0.00041 -0.00057 -0.00017 1.08703 D38 1.08958 -0.00001 0.00017 -0.00059 -0.00041 1.08917 D39 -3.11757 -0.00001 0.00012 -0.00059 -0.00046 -3.11803 D40 -1.03158 0.00000 0.00017 -0.00058 -0.00041 -1.03199 D41 -0.95849 -0.00001 0.00038 -0.00071 -0.00031 -0.95880 D42 1.11754 -0.00001 0.00034 -0.00070 -0.00036 1.11718 D43 -3.07965 0.00000 0.00038 -0.00069 -0.00030 -3.07996 D44 -3.13155 0.00001 -0.00082 0.00048 -0.00034 -3.13189 D45 -1.00022 0.00001 -0.00064 0.00054 -0.00010 -1.00033 D46 1.04039 -0.00001 -0.00071 0.00043 -0.00028 1.04011 D47 -1.01032 0.00000 -0.00060 0.00032 -0.00028 -1.01060 D48 1.12100 0.00000 -0.00042 0.00038 -0.00004 1.12096 D49 -3.12157 -0.00001 -0.00049 0.00027 -0.00022 -3.12179 D50 1.05016 0.00003 -0.00039 0.00047 0.00006 1.05022 D51 -3.10170 0.00003 -0.00021 0.00052 0.00030 -3.10140 D52 -1.06108 0.00001 -0.00028 0.00041 0.00012 -1.06096 D53 -0.01079 0.00001 0.00190 0.00530 0.00723 -0.00356 D54 2.11989 -0.00002 0.00185 0.00510 0.00700 2.12688 D55 -2.08252 0.00001 0.00209 0.00531 0.00743 -2.07509 D56 -3.12638 -0.00001 -0.00119 0.00032 -0.00087 -3.12725 D57 1.02021 -0.00001 -0.00129 0.00023 -0.00105 1.01916 D58 -1.01521 0.00000 -0.00127 0.00039 -0.00088 -1.01609 D59 -1.03211 0.00001 -0.00113 0.00049 -0.00065 -1.03276 D60 3.11448 0.00001 -0.00123 0.00040 -0.00084 3.11364 D61 1.07906 0.00002 -0.00122 0.00056 -0.00067 1.07839 D62 1.05970 -0.00001 -0.00128 0.00031 -0.00097 1.05873 D63 -1.07689 -0.00001 -0.00137 0.00022 -0.00115 -1.07805 D64 -3.11232 -0.00001 -0.00136 0.00038 -0.00098 -3.11330 D65 0.28193 -0.00001 0.00291 0.00137 0.00430 0.28624 D66 2.40948 -0.00001 0.00289 0.00148 0.00438 2.41386 D67 -1.84391 -0.00001 0.00300 0.00149 0.00450 -1.83941 D68 1.04162 0.00000 0.00110 0.00178 0.00287 1.04448 D69 1.27893 0.00002 0.00183 0.00147 0.00331 1.28224 D70 0.04327 -0.00003 -0.00274 -0.00607 -0.00883 0.03444 D71 -2.54496 0.00002 -0.00231 -0.00638 -0.00864 -2.55360 D72 -0.13135 -0.00005 -0.00457 -0.00288 -0.00743 -0.13878 D73 0.39219 0.00000 -0.00430 -0.00332 -0.00755 0.38464 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.016616 0.001800 NO RMS Displacement 0.002402 0.001200 NO Predicted change in Energy=-4.649360D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894441 1.049147 -0.889547 2 7 0 1.800643 1.764949 -0.169293 3 6 0 1.176239 2.226798 0.997345 4 6 0 -0.135136 1.817776 0.947648 5 7 0 -0.303547 1.107607 -0.248879 6 6 0 -1.803678 -0.839139 0.270582 7 6 0 -1.519145 0.362683 -0.655102 8 6 0 -3.322371 -2.853057 0.698646 9 6 0 -3.016768 -1.655287 -0.224773 10 6 0 3.241842 1.791265 -0.467036 11 53 0 2.082105 -1.912624 -0.732563 12 1 0 1.079571 0.575026 -1.835218 13 1 0 1.704798 2.787301 1.749972 14 1 0 -0.938570 1.967375 1.648867 15 1 0 -1.993783 -0.482730 1.294587 16 1 0 -0.909817 -1.475518 0.301066 17 1 0 -1.353929 0.008655 -1.678326 18 1 0 -2.365461 1.062064 -0.667761 19 1 0 -4.177311 -3.432253 0.326827 20 1 0 -2.458089 -3.526338 0.759486 21 1 0 -3.560234 -2.517472 1.717488 22 1 0 -3.905622 -1.007348 -0.295108 23 1 0 -2.812153 -2.025579 -1.240508 24 1 0 3.600257 0.752677 -0.496108 25 1 0 3.426256 2.274639 -1.431572 26 1 0 3.759461 2.347380 0.318279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361006 0.000000 3 C 2.242015 1.401510 0.000000 4 C 2.241897 2.235528 1.374581 0.000000 5 N 1.359796 2.205911 2.235045 1.401563 0.000000 6 C 3.491614 4.468321 4.336826 3.209618 2.511982 7 C 2.520237 3.636392 3.670231 2.569355 1.482433 8 C 5.960793 6.951587 6.792028 5.660137 5.069316 9 C 4.801400 5.908344 5.843412 4.662675 3.872432 10 C 2.497908 1.471869 2.569205 3.661422 3.617286 11 I 3.194883 3.731090 4.576897 4.653509 3.879056 12 H 1.073945 2.170521 3.280412 3.280896 2.170974 13 H 3.262655 2.176688 1.077027 2.229139 3.293968 14 H 3.262915 3.293929 2.228048 1.076844 2.178048 15 H 3.931784 4.646792 4.180782 2.977795 2.787178 16 H 3.323679 4.250700 4.306226 3.444414 2.709712 17 H 2.599993 3.913191 4.298967 3.413812 2.086700 18 H 3.267463 4.254284 4.083237 2.855696 2.104525 19 H 6.876422 7.936811 7.818884 6.654878 5.995650 20 H 5.907100 6.855446 6.809075 5.830187 5.208868 21 H 6.273877 7.116043 6.742468 5.578380 5.254884 22 H 5.255771 6.345306 6.160799 4.872610 4.177334 23 H 4.828659 6.065763 6.244835 5.169703 4.134403 24 H 2.750296 2.090482 3.206134 4.143915 3.927694 25 H 2.864561 2.120319 3.311269 4.307311 4.083155 26 H 3.369361 2.100934 2.673706 3.980511 4.285643 6 7 8 9 10 6 C 0.000000 7 C 1.543446 0.000000 8 C 2.558424 3.927498 0.000000 9 C 1.543717 2.549561 1.542967 0.000000 10 C 5.737628 4.974255 8.125111 7.148958 0.000000 11 I 4.154272 4.260519 5.669315 5.130553 3.890281 12 H 3.840232 2.862008 6.127750 4.934351 2.833121 13 H 5.258238 4.696484 7.628326 6.777123 2.875711 14 H 3.244164 2.867120 5.460951 4.577457 4.688699 15 H 1.100797 2.177450 2.781859 2.174820 5.973788 16 H 1.097677 2.159751 2.806439 2.179006 5.338363 17 H 2.172388 1.095272 4.208819 2.765240 5.076025 18 H 2.193322 1.097973 4.255692 2.829211 5.658080 19 H 3.515898 4.736198 1.097561 2.192882 9.108194 20 H 2.808616 4.243485 1.097266 2.186715 7.891165 21 H 2.827689 4.253295 1.098743 2.193421 8.342997 22 H 2.183224 2.775221 2.175860 1.102195 7.677762 23 H 2.169806 2.778194 2.169185 1.100319 7.198431 24 H 5.685438 5.136697 7.896299 7.046767 1.099078 25 H 6.320218 5.358682 8.739283 7.642855 1.094527 26 H 6.411294 5.722777 8.794406 7.888823 1.092663 11 12 13 14 15 11 I 0.000000 12 H 2.899883 0.000000 13 H 5.328661 4.258950 0.000000 14 H 5.463522 4.260326 2.769458 0.000000 15 H 4.771456 4.512209 4.957821 2.691097 0.000000 16 H 3.195472 3.567367 5.206455 3.697419 1.774175 17 H 4.048716 2.503460 5.369349 3.883210 3.080436 18 H 5.351057 3.669933 5.038739 2.867468 2.524944 19 H 6.527777 6.954677 8.677984 6.433756 3.795265 20 H 5.044169 6.005724 7.627106 5.768953 3.124974 21 H 6.180985 6.611585 7.474105 5.195352 2.602458 22 H 6.071553 5.452339 7.075205 4.629407 2.541157 23 H 4.921842 4.718298 7.246353 5.272806 3.078444 24 H 3.076447 2.859831 3.574540 5.165013 6.002175 25 H 4.452924 2.925499 3.653555 5.351189 6.664222 26 H 4.697385 3.867893 2.542619 4.897587 6.485563 16 17 18 19 20 16 H 0.000000 17 H 2.513563 0.000000 18 H 3.081696 1.775981 0.000000 19 H 3.808674 4.881801 4.946806 0.000000 20 H 2.610203 4.433765 4.806147 1.775323 0.000000 21 H 3.180665 4.772908 4.464300 1.775259 1.774909 22 H 3.090219 3.075174 2.606421 2.518091 3.090766 23 H 2.509562 2.540907 3.171925 2.509767 2.525395 24 H 5.093241 5.147345 5.976201 8.870256 7.522636 25 H 5.988927 5.295823 5.966383 9.668238 8.548543 26 H 6.034650 5.966810 6.335533 9.818176 8.564646 21 22 23 24 25 21 H 0.000000 22 H 2.539746 0.000000 23 H 3.090522 1.768121 0.000000 24 H 8.177195 7.712088 7.027933 0.000000 25 H 9.038360 8.112917 7.579322 1.794920 0.000000 26 H 8.899579 8.389514 8.046036 1.797679 1.782778 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808646 1.309333 0.802721 2 7 0 -1.793992 1.881156 0.058107 3 6 0 -1.201621 2.732371 -0.884634 4 6 0 0.155226 2.701359 -0.666742 5 7 0 0.383498 1.830454 0.407407 6 6 0 2.460157 0.529549 -0.145031 7 6 0 1.708689 1.383000 0.898590 8 6 0 4.563591 -0.848422 -0.616513 9 6 0 3.793759 -0.004127 0.420440 10 6 0 -3.199163 1.444329 0.090859 11 53 0 -1.002674 -1.763442 -0.050324 12 1 0 -0.955287 0.614661 1.608503 13 1 0 -1.778953 3.269910 -1.617932 14 1 0 0.954566 3.211467 -1.177074 15 1 0 2.657265 1.131700 -1.045206 16 1 0 1.815279 -0.308132 -0.440527 17 1 0 1.534439 0.790133 1.802894 18 1 0 2.291600 2.270343 1.178557 19 1 0 5.501876 -1.233069 -0.196624 20 1 0 3.961697 -1.706134 -0.942163 21 1 0 4.811513 -0.253664 -1.506475 22 1 0 4.425431 0.834627 0.755576 23 1 0 3.588235 -0.621572 1.307697 24 1 0 -3.222832 0.365193 -0.116210 25 1 0 -3.640830 1.643673 1.072278 26 1 0 -3.760775 1.987655 -0.672883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6077977 0.4662244 0.2819747 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9802079399 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -434.710487822 A.U. after 8 cycles Convg = 0.7058D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041506 0.000020280 -0.000014696 2 7 -0.000057393 0.000019752 -0.000016020 3 6 -0.000011064 -0.000017831 0.000032764 4 6 0.000028565 -0.000010443 -0.000035742 5 7 -0.000029820 0.000076895 0.000031701 6 6 0.000002811 0.000008520 0.000016695 7 6 -0.000030675 -0.000086898 -0.000002814 8 6 -0.000016250 0.000028152 -0.000032854 9 6 0.000007398 -0.000017765 0.000033933 10 6 0.000069097 -0.000033033 0.000042922 11 53 -0.000007272 -0.000020730 0.000023461 12 1 0.000003172 -0.000070394 -0.000037811 13 1 0.000005653 0.000001170 0.000000449 14 1 0.000009730 0.000012113 0.000005384 15 1 0.000001149 0.000004818 -0.000003078 16 1 -0.000006553 0.000019552 -0.000029386 17 1 0.000012010 0.000003516 -0.000005778 18 1 0.000006021 0.000000932 -0.000001531 19 1 -0.000012880 0.000011897 0.000001789 20 1 -0.000009949 0.000027697 0.000001971 21 1 -0.000006780 0.000004414 0.000006085 22 1 -0.000009263 0.000016573 -0.000019815 23 1 0.000002720 0.000008818 -0.000011678 24 1 0.000006191 0.000006156 -0.000000639 25 1 -0.000004634 -0.000022864 0.000009847 26 1 0.000006510 0.000008701 0.000004843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086898 RMS 0.000025430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059672 RMS 0.000014494 Search for a local minimum. Step number 57 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 48 50 51 52 53 54 55 56 57 DE= 2.91D-07 DEPred=-4.65D-07 R=-6.25D-01 Trust test=-6.25D-01 RLast= 2.77D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 1 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 -1 ITU= 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00038 0.00064 0.00077 0.00158 0.00309 Eigenvalues --- 0.00428 0.00594 0.00907 0.01013 0.01194 Eigenvalues --- 0.01252 0.01731 0.02008 0.02362 0.02850 Eigenvalues --- 0.03503 0.03953 0.04495 0.04672 0.04870 Eigenvalues --- 0.05211 0.05301 0.05498 0.05727 0.06932 Eigenvalues --- 0.07063 0.07551 0.07694 0.08055 0.08358 Eigenvalues --- 0.09455 0.09742 0.11481 0.12350 0.12663 Eigenvalues --- 0.15092 0.15268 0.15866 0.16029 0.16241 Eigenvalues --- 0.16435 0.17166 0.18449 0.19223 0.23403 Eigenvalues --- 0.25510 0.25890 0.26896 0.27622 0.28265 Eigenvalues --- 0.32435 0.33541 0.34112 0.35923 0.36619 Eigenvalues --- 0.37015 0.37144 0.37167 0.37214 0.37223 Eigenvalues --- 0.37240 0.37250 0.37279 0.37319 0.37368 Eigenvalues --- 0.37640 0.37892 0.38630 0.39963 0.44610 Eigenvalues --- 0.46956 0.56827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-6.73763442D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90596 -1.02260 -0.06536 0.25029 -0.06828 Iteration 1 RMS(Cart)= 0.00181275 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57193 0.00003 0.00000 0.00000 0.00000 2.57193 R2 2.56964 0.00005 0.00016 -0.00001 0.00015 2.56979 R3 2.02946 0.00006 0.00000 0.00015 0.00015 2.02961 R4 2.64847 0.00000 -0.00002 -0.00001 -0.00002 2.64845 R5 2.78143 0.00005 0.00018 0.00000 0.00018 2.78161 R6 2.59758 -0.00003 -0.00008 0.00002 -0.00006 2.59752 R7 2.03529 0.00000 0.00001 0.00000 0.00001 2.03529 R8 2.64857 -0.00001 -0.00004 -0.00003 -0.00007 2.64850 R9 2.03494 0.00000 0.00002 0.00000 0.00002 2.03496 R10 2.80139 0.00004 0.00014 -0.00001 0.00013 2.80153 R11 2.91669 -0.00004 -0.00009 -0.00001 -0.00009 2.91660 R12 2.91720 -0.00001 -0.00007 0.00000 -0.00007 2.91714 R13 2.08020 0.00000 -0.00001 0.00000 -0.00001 2.08019 R14 2.07431 -0.00001 -0.00003 -0.00002 -0.00004 2.07427 R15 2.06976 0.00000 0.00003 -0.00001 0.00002 2.06978 R16 2.07487 0.00000 0.00000 0.00000 -0.00001 2.07486 R17 2.91579 -0.00003 -0.00015 0.00003 -0.00012 2.91566 R18 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 R19 2.07353 -0.00001 0.00002 -0.00001 0.00001 2.07355 R20 2.07632 0.00000 0.00001 0.00001 0.00001 2.07634 R21 2.08285 0.00001 0.00007 0.00000 0.00006 2.08291 R22 2.07930 0.00001 0.00006 0.00000 0.00006 2.07936 R23 2.07696 -0.00002 -0.00001 -0.00002 -0.00003 2.07693 R24 2.06836 -0.00001 0.00000 -0.00002 -0.00002 2.06834 R25 2.06483 0.00001 0.00001 0.00001 0.00002 2.06486 R26 5.47999 0.00001 0.00134 -0.00045 0.00089 5.48088 R27 6.03857 0.00000 -0.00457 0.00011 -0.00446 6.03411 R28 9.53210 0.00000 -0.00759 0.00122 -0.00637 9.52573 A1 1.89089 -0.00003 -0.00006 0.00001 -0.00006 1.89083 A2 2.19371 0.00003 0.00018 0.00008 0.00026 2.19397 A3 2.19657 0.00000 -0.00010 -0.00005 -0.00015 2.19642 A4 1.89356 0.00001 0.00004 -0.00002 0.00002 1.89359 A5 2.15833 0.00004 0.00013 0.00006 0.00019 2.15852 A6 2.21272 -0.00005 -0.00021 -0.00005 -0.00026 2.21245 A7 1.87222 0.00000 -0.00001 0.00001 0.00000 1.87222 A8 2.13477 0.00000 0.00000 -0.00002 -0.00002 2.13475 A9 2.27616 0.00000 0.00001 0.00001 0.00003 2.27619 A10 1.87158 0.00002 0.00006 -0.00001 0.00005 1.87164 A11 2.27432 -0.00003 -0.00017 0.00002 -0.00014 2.27418 A12 2.13727 0.00001 0.00010 -0.00001 0.00009 2.13736 A13 1.89457 0.00000 -0.00004 0.00001 -0.00003 1.89454 A14 2.17939 -0.00001 -0.00008 0.00005 -0.00002 2.17937 A15 2.19825 0.00000 0.00006 -0.00007 -0.00001 2.19824 A16 1.94345 -0.00002 -0.00011 -0.00006 -0.00018 1.94327 A17 1.91520 0.00001 -0.00004 0.00009 0.00004 1.91525 A18 1.89438 0.00000 -0.00013 -0.00002 -0.00015 1.89423 A19 1.91130 0.00000 0.00026 -0.00006 0.00021 1.91151 A20 1.92018 0.00001 -0.00014 0.00013 -0.00002 1.92015 A21 1.87812 0.00000 0.00018 -0.00008 0.00010 1.87821 A22 1.95854 0.00001 0.00005 0.00004 0.00009 1.95863 A23 1.86997 0.00000 0.00002 0.00002 0.00004 1.87001 A24 1.89140 -0.00001 -0.00021 0.00000 -0.00021 1.89118 A25 1.91391 0.00000 -0.00011 0.00014 0.00003 1.91393 A26 1.93993 0.00000 0.00021 -0.00013 0.00008 1.94001 A27 1.88745 0.00000 0.00003 -0.00007 -0.00004 1.88742 A28 1.94034 0.00000 0.00003 0.00003 0.00006 1.94040 A29 1.93211 -0.00001 -0.00012 -0.00002 -0.00014 1.93197 A30 1.93985 0.00001 0.00004 0.00002 0.00006 1.93990 A31 1.88444 0.00001 0.00022 -0.00005 0.00017 1.88461 A32 1.88250 0.00000 0.00001 -0.00001 0.00000 1.88250 A33 1.88232 -0.00001 -0.00018 0.00003 -0.00015 1.88217 A34 1.95413 0.00000 0.00008 -0.00002 0.00007 1.95420 A35 1.92133 0.00000 0.00009 -0.00006 0.00003 1.92136 A36 1.90499 -0.00001 -0.00009 -0.00003 -0.00013 1.90486 A37 1.91220 0.00000 0.00012 0.00006 0.00017 1.91237 A38 1.90504 0.00001 -0.00005 0.00002 -0.00003 1.90501 A39 1.86386 0.00000 -0.00015 0.00003 -0.00013 1.86374 A40 1.88364 0.00002 0.00000 0.00003 0.00002 1.88366 A41 1.92958 -0.00003 -0.00011 -0.00011 -0.00022 1.92936 A42 1.90452 0.00000 -0.00007 0.00006 -0.00001 1.90451 A43 1.91672 -0.00001 0.00002 -0.00008 -0.00006 1.91666 A44 1.92354 0.00001 0.00016 0.00010 0.00026 1.92380 A45 1.90580 0.00000 0.00001 0.00000 0.00001 1.90581 A46 1.24713 0.00000 -0.00087 -0.00015 -0.00102 1.24611 A47 1.64661 -0.00001 -0.00032 -0.00023 -0.00055 1.64606 A48 0.46310 0.00000 0.00067 -0.00016 0.00051 0.46361 A49 1.67447 0.00001 -0.00023 0.00051 0.00027 1.67474 A50 2.55489 0.00002 0.00240 0.00020 0.00259 2.55748 A51 2.09009 0.00001 0.00119 0.00003 0.00123 2.09132 D1 0.05807 0.00001 0.00027 0.00003 0.00030 0.05837 D2 3.00588 0.00000 -0.00001 0.00001 0.00000 3.00588 D3 3.13464 0.00002 0.00063 0.00050 0.00113 3.13577 D4 -0.20074 0.00001 0.00035 0.00047 0.00083 -0.19991 D5 -0.05765 -0.00001 -0.00030 0.00000 -0.00030 -0.05795 D6 -3.04827 0.00000 0.00013 0.00003 0.00017 -3.04811 D7 -3.13408 -0.00002 -0.00068 -0.00047 -0.00115 -3.13524 D8 0.15848 -0.00001 -0.00024 -0.00044 -0.00068 0.15780 D9 1.52049 0.00002 -0.00102 -0.00035 -0.00137 1.51913 D10 -1.69728 0.00002 -0.00059 0.00020 -0.00039 -1.69766 D11 -0.03602 -0.00001 -0.00014 -0.00005 -0.00018 -0.03621 D12 3.09767 0.00000 -0.00022 0.00014 -0.00007 3.09760 D13 -2.97614 -0.00001 0.00010 -0.00004 0.00007 -2.97608 D14 0.15755 0.00000 0.00003 0.00015 0.00018 0.15773 D15 -0.94407 0.00001 0.00006 -0.00101 -0.00094 -0.94501 D16 1.15253 0.00000 0.00002 -0.00115 -0.00113 1.15139 D17 -3.03436 -0.00001 -0.00008 -0.00118 -0.00126 -3.03562 D18 1.96748 0.00000 -0.00023 -0.00102 -0.00126 1.96623 D19 -2.21911 -0.00001 -0.00028 -0.00117 -0.00144 -2.22055 D20 -0.12281 -0.00002 -0.00038 -0.00120 -0.00158 -0.12438 D21 0.00071 0.00000 -0.00005 0.00005 0.00000 0.00071 D22 3.13806 0.00000 -0.00016 0.00020 0.00004 3.13810 D23 -3.13211 0.00000 0.00004 -0.00017 -0.00013 -3.13224 D24 0.00524 0.00000 -0.00008 -0.00001 -0.00008 0.00516 D25 0.03489 0.00001 0.00022 -0.00003 0.00019 0.03508 D26 3.02345 -0.00001 -0.00024 -0.00005 -0.00029 3.02317 D27 -3.10287 0.00001 0.00032 -0.00017 0.00015 -3.10272 D28 -0.11431 -0.00001 -0.00014 -0.00019 -0.00033 -0.11463 D29 1.83091 -0.00001 -0.00233 -0.00023 -0.00256 1.82834 D30 -0.27073 -0.00002 -0.00224 -0.00044 -0.00268 -0.27340 D31 -2.30357 -0.00001 -0.00218 -0.00036 -0.00255 -2.30611 D32 -1.13363 0.00000 -0.00181 -0.00020 -0.00201 -1.13564 D33 3.04792 0.00000 -0.00172 -0.00041 -0.00212 3.04580 D34 1.01509 0.00000 -0.00166 -0.00033 -0.00200 1.01309 D35 -3.07500 -0.00001 0.00046 -0.00076 -0.00031 -3.07531 D36 -0.99902 -0.00001 0.00044 -0.00062 -0.00018 -0.99920 D37 1.08703 -0.00001 0.00054 -0.00070 -0.00016 1.08687 D38 1.08917 -0.00001 0.00023 -0.00071 -0.00049 1.08868 D39 -3.11803 0.00000 0.00021 -0.00057 -0.00036 -3.11839 D40 -1.03199 0.00000 0.00031 -0.00065 -0.00034 -1.03232 D41 -0.95880 -0.00001 0.00012 -0.00065 -0.00054 -0.95934 D42 1.11718 -0.00001 0.00010 -0.00051 -0.00041 1.11677 D43 -3.07996 0.00000 0.00020 -0.00059 -0.00039 -3.08035 D44 -3.13189 0.00000 -0.00041 -0.00005 -0.00046 -3.13235 D45 -1.00033 0.00000 -0.00014 -0.00002 -0.00017 -1.00049 D46 1.04011 -0.00001 -0.00034 -0.00004 -0.00038 1.03973 D47 -1.01060 0.00000 -0.00036 -0.00001 -0.00038 -1.01098 D48 1.12096 0.00000 -0.00010 0.00001 -0.00009 1.12088 D49 -3.12179 -0.00001 -0.00029 -0.00001 -0.00030 -3.12208 D50 1.05022 0.00001 -0.00008 -0.00007 -0.00015 1.05008 D51 -3.10140 0.00001 0.00019 -0.00005 0.00015 -3.10125 D52 -1.06096 0.00001 0.00000 -0.00007 -0.00007 -1.06103 D53 -0.00356 0.00001 0.00367 0.00165 0.00531 0.00174 D54 2.12688 -0.00001 0.00335 0.00164 0.00498 2.13187 D55 -2.07509 0.00000 0.00369 0.00160 0.00528 -2.06980 D56 -3.12725 0.00000 -0.00015 0.00002 -0.00012 -3.12737 D57 1.01916 0.00000 -0.00039 0.00006 -0.00033 1.01883 D58 -1.01609 0.00000 -0.00024 -0.00001 -0.00026 -1.01635 D59 -1.03276 0.00001 0.00007 -0.00004 0.00004 -1.03273 D60 3.11364 0.00001 -0.00018 0.00000 -0.00017 3.11347 D61 1.07839 0.00000 -0.00003 -0.00007 -0.00010 1.07829 D62 1.05873 0.00000 -0.00021 0.00000 -0.00021 1.05852 D63 -1.07805 0.00000 -0.00045 0.00004 -0.00041 -1.07846 D64 -3.11330 -0.00001 -0.00031 -0.00004 -0.00034 -3.11364 D65 0.28624 -0.00001 0.00165 0.00083 0.00247 0.28871 D66 2.41386 0.00000 0.00175 0.00082 0.00257 2.41643 D67 -1.83941 -0.00001 0.00178 0.00080 0.00259 -1.83683 D68 1.04448 0.00001 0.00174 0.00034 0.00208 1.04657 D69 1.28224 0.00002 0.00216 0.00016 0.00233 1.28457 D70 0.03444 -0.00001 -0.00470 -0.00152 -0.00622 0.02822 D71 -2.55360 0.00001 -0.00443 -0.00176 -0.00620 -2.55981 D72 -0.13878 -0.00002 -0.00363 -0.00103 -0.00467 -0.14345 D73 0.38464 0.00000 -0.00356 -0.00130 -0.00488 0.37976 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009391 0.001800 NO RMS Displacement 0.001816 0.001200 NO Predicted change in Energy=-1.986723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894013 1.048654 -0.889343 2 7 0 1.800418 1.764738 -0.169627 3 6 0 1.176140 2.227766 0.996596 4 6 0 -0.135405 1.819372 0.947071 5 7 0 -0.304120 1.108412 -0.248896 6 6 0 -1.803321 -0.839242 0.270299 7 6 0 -1.520029 0.363506 -0.654479 8 6 0 -3.321291 -2.853878 0.697428 9 6 0 -3.017033 -1.654722 -0.224524 10 6 0 3.241827 1.790206 -0.466893 11 53 0 2.082414 -1.913358 -0.727593 12 1 0 1.079064 0.572749 -1.834220 13 1 0 1.704904 2.788651 1.748800 14 1 0 -0.938753 1.970001 1.648182 15 1 0 -1.991933 -0.483958 1.294962 16 1 0 -0.909432 -1.475641 0.298674 17 1 0 -1.355942 0.010549 -1.678266 18 1 0 -2.366396 1.062847 -0.665499 19 1 0 -4.176802 -3.432500 0.326026 20 1 0 -2.456805 -3.527114 0.755959 21 1 0 -3.557548 -2.519947 1.717194 22 1 0 -3.906011 -1.006685 -0.292905 23 1 0 -2.813689 -2.023489 -1.241103 24 1 0 3.600069 0.751516 -0.493841 25 1 0 3.426449 2.271552 -1.432392 26 1 0 3.759212 2.348013 0.317392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361006 0.000000 3 C 2.242022 1.401497 0.000000 4 C 2.241902 2.235489 1.374550 0.000000 5 N 1.359876 2.205930 2.235033 1.401523 0.000000 6 C 3.490635 4.467794 4.337192 3.210638 2.512076 7 C 2.520354 3.636468 3.670264 2.569376 1.482504 8 C 5.959563 6.950921 6.792605 5.661401 5.069379 9 C 4.800678 5.907923 5.843590 4.663233 3.872390 10 C 2.498118 1.471963 2.569109 3.661399 3.617472 11 I 3.195618 3.730850 4.576360 4.653654 3.880179 12 H 1.074022 2.170728 3.280552 3.280943 2.171033 13 H 3.262657 2.176668 1.077031 2.229127 3.293960 14 H 3.262965 3.293876 2.227953 1.076853 2.178073 15 H 3.930492 4.645813 4.180807 2.978767 2.787087 16 H 3.322027 4.250018 4.307194 3.446251 2.709902 17 H 2.600454 3.913538 4.299113 3.413788 2.086800 18 H 3.268115 4.254513 4.082788 2.854827 2.104428 19 H 6.875393 7.936253 7.819351 6.655880 5.995672 20 H 5.905308 6.854514 6.809908 5.831839 5.208829 21 H 6.272586 7.115224 6.742984 5.579771 5.255026 22 H 5.255510 6.345023 6.160579 4.872536 4.177223 23 H 4.827924 6.065369 6.244933 5.169999 4.134152 24 H 2.750900 2.090569 3.205643 4.143707 3.928111 25 H 2.864195 2.120239 3.311464 4.307333 4.082977 26 H 3.369556 2.101017 2.673582 3.980452 4.285786 6 7 8 9 10 6 C 0.000000 7 C 1.543397 0.000000 8 C 2.558404 3.927310 0.000000 9 C 1.543682 2.549339 1.542902 0.000000 10 C 5.736808 4.974528 8.123895 7.148398 0.000000 11 I 4.153126 4.262283 5.667036 5.130725 3.889549 12 H 3.838081 2.861967 6.124879 4.932622 2.833607 13 H 5.258824 4.696517 7.629296 6.777482 2.875469 14 H 3.246212 2.867221 5.463537 4.578744 4.688615 15 H 1.100789 2.177432 2.782223 2.174939 5.972285 16 H 1.097655 2.159581 2.806351 2.178942 5.337115 17 H 2.172372 1.095282 4.208499 2.765089 5.076818 18 H 2.193334 1.097969 4.255600 2.828952 5.658680 19 H 3.515892 4.735979 1.097562 2.192867 9.107218 20 H 2.808481 4.243090 1.097273 2.186563 7.889466 21 H 2.827647 4.253307 1.098750 2.193409 8.341412 22 H 2.183240 2.775080 2.175955 1.102229 7.677529 23 H 2.169705 2.777666 2.169127 1.100350 7.198121 24 H 5.684280 5.137291 7.894505 7.046173 1.099063 25 H 6.318757 5.358491 8.737171 7.641533 1.094518 26 H 6.411131 5.723040 8.794182 7.888794 1.092675 11 12 13 14 15 11 I 0.000000 12 H 2.900355 0.000000 13 H 5.327657 4.259100 0.000000 14 H 5.463720 4.260402 2.769338 0.000000 15 H 4.768041 4.509926 4.958078 2.693672 0.000000 16 H 3.193112 3.563601 5.207860 3.700605 1.774213 17 H 4.053085 2.503926 5.369490 3.883138 3.080440 18 H 5.352903 3.671144 5.038128 2.866045 2.525121 19 H 6.526538 6.952180 8.678794 6.435843 3.795575 20 H 5.040799 6.001689 7.628529 5.772246 3.125290 21 H 6.176901 6.608743 7.474999 5.198315 2.602822 22 H 6.072252 5.451718 7.074991 4.629589 2.541311 23 H 4.924190 4.716541 7.246647 5.273643 3.078484 24 H 3.075625 2.860776 3.573655 5.164675 5.999724 25 H 4.451589 2.925340 3.653915 5.351248 6.662594 26 H 4.697119 3.868358 2.542297 4.897425 6.484703 16 17 18 19 20 16 H 0.000000 17 H 2.513250 0.000000 18 H 3.081606 1.775963 0.000000 19 H 3.808641 4.881498 4.946598 0.000000 20 H 2.609984 4.433104 4.805878 1.775439 0.000000 21 H 3.180455 4.772801 4.464581 1.775268 1.774823 22 H 3.090205 3.075198 2.606185 2.518131 3.090773 23 H 2.509431 2.540364 3.171255 2.509837 2.525175 24 H 5.091552 5.149169 5.977047 8.868928 7.520266 25 H 5.986477 5.295645 5.967088 9.666316 8.545531 26 H 6.034643 5.967512 6.335677 9.818082 8.564365 21 22 23 24 25 21 H 0.000000 22 H 2.540057 0.000000 23 H 3.090521 1.768089 0.000000 24 H 8.174510 7.711866 7.028182 0.000000 25 H 9.036292 8.112350 7.577815 1.794863 0.000000 26 H 8.898958 8.389404 8.046239 1.797840 1.782785 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808079 1.309857 0.802995 2 7 0 -1.794327 1.880499 0.058670 3 6 0 -1.203217 2.731441 -0.885089 4 6 0 0.153755 2.701683 -0.667998 5 7 0 0.383438 1.831846 0.406664 6 6 0 2.459390 0.529379 -0.145179 7 6 0 1.709377 1.385603 0.897143 8 6 0 4.562234 -0.849935 -0.615252 9 6 0 3.793881 -0.002302 0.419977 10 6 0 -3.199272 1.442691 0.092259 11 53 0 -1.002049 -1.763629 -0.050256 12 1 0 -0.953383 0.614844 1.608828 13 1 0 -1.781455 3.268012 -1.618389 14 1 0 0.952279 3.212124 -1.179291 15 1 0 2.654858 1.128927 -1.047437 16 1 0 1.814219 -0.309324 -0.437032 17 1 0 1.536451 0.795219 1.803337 18 1 0 2.292543 2.273786 1.173883 19 1 0 5.501259 -1.233003 -0.195572 20 1 0 3.959823 -1.708734 -0.937083 21 1 0 4.808613 -0.258227 -1.507681 22 1 0 4.425917 0.837596 0.751656 23 1 0 3.589636 -0.616890 1.309548 24 1 0 -3.222395 0.363647 -0.115272 25 1 0 -3.640085 1.641217 1.074217 26 1 0 -3.761871 1.986232 -0.670620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6077078 0.4663615 0.2819958 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9812638727 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -434.710487562 A.U. after 8 cycles Convg = 0.4702D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001781 0.000008446 -0.000008196 2 7 -0.000000154 -0.000002706 -0.000005800 3 6 0.000006405 0.000000843 0.000015895 4 6 -0.000011533 0.000006491 -0.000005271 5 7 0.000021210 0.000011073 -0.000000672 6 6 0.000007113 0.000012775 0.000002623 7 6 -0.000006801 -0.000028756 -0.000001504 8 6 -0.000007656 0.000020388 -0.000001537 9 6 -0.000013427 0.000004662 -0.000010790 10 6 0.000007842 -0.000017745 0.000018466 11 53 -0.000007081 -0.000016005 0.000014037 12 1 0.000010621 -0.000026360 -0.000003539 13 1 0.000001974 -0.000000463 -0.000002598 14 1 0.000002097 0.000006301 -0.000007363 15 1 -0.000000471 -0.000001136 -0.000006549 16 1 0.000008437 0.000005158 0.000002956 17 1 0.000007795 0.000009811 -0.000002457 18 1 0.000001102 -0.000002745 -0.000007503 19 1 -0.000004082 0.000006543 0.000000919 20 1 -0.000023900 0.000014789 0.000000008 21 1 -0.000014166 0.000011364 -0.000002045 22 1 -0.000000123 0.000001976 -0.000007134 23 1 -0.000003118 0.000004793 -0.000000795 24 1 0.000010158 -0.000003971 0.000010664 25 1 0.000008064 -0.000020292 0.000007349 26 1 0.000001477 -0.000005236 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028756 RMS 0.000009961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016229 RMS 0.000005401 Search for a local minimum. Step number 58 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 48 50 51 52 53 54 55 56 57 58 DE= 2.61D-07 DEPred=-1.99D-07 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.89D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 1 1 1 -1 1 1 1 1 -1 1 0 0 0 -1 ITU= -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00039 0.00063 0.00068 0.00157 0.00310 Eigenvalues --- 0.00379 0.00550 0.00907 0.01047 0.01199 Eigenvalues --- 0.01291 0.01734 0.01970 0.02362 0.02921 Eigenvalues --- 0.03501 0.03937 0.04400 0.04674 0.04887 Eigenvalues --- 0.05219 0.05266 0.05498 0.05726 0.06779 Eigenvalues --- 0.06983 0.07474 0.07691 0.08030 0.08327 Eigenvalues --- 0.09431 0.09722 0.11452 0.12410 0.12664 Eigenvalues --- 0.15086 0.15338 0.15867 0.15997 0.16212 Eigenvalues --- 0.16472 0.17181 0.18402 0.19112 0.22074 Eigenvalues --- 0.25326 0.25637 0.26781 0.27614 0.28311 Eigenvalues --- 0.32486 0.33506 0.34104 0.35969 0.36245 Eigenvalues --- 0.36994 0.37117 0.37164 0.37215 0.37227 Eigenvalues --- 0.37239 0.37249 0.37275 0.37313 0.37404 Eigenvalues --- 0.37446 0.37772 0.38829 0.39940 0.44991 Eigenvalues --- 0.45811 0.56803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.28929342D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71496 -0.89151 0.12319 0.13176 -0.07841 Iteration 1 RMS(Cart)= 0.00138268 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57193 0.00001 -0.00001 0.00001 0.00000 2.57193 R2 2.56979 0.00000 0.00005 -0.00002 0.00003 2.56982 R3 2.02961 0.00002 0.00008 -0.00003 0.00005 2.02966 R4 2.64845 0.00001 0.00001 0.00002 0.00003 2.64848 R5 2.78161 0.00000 0.00009 -0.00002 0.00007 2.78168 R6 2.59752 0.00000 -0.00003 0.00002 -0.00001 2.59752 R7 2.03529 0.00000 0.00000 0.00000 0.00000 2.03530 R8 2.64850 0.00000 -0.00003 0.00003 0.00000 2.64849 R9 2.03496 0.00000 0.00001 0.00000 0.00000 2.03496 R10 2.80153 0.00001 0.00008 -0.00001 0.00007 2.80160 R11 2.91660 -0.00001 -0.00003 -0.00003 -0.00006 2.91653 R12 2.91714 0.00001 0.00000 0.00003 0.00003 2.91716 R13 2.08019 -0.00001 0.00000 -0.00001 -0.00002 2.08017 R14 2.07427 0.00000 0.00000 0.00002 0.00002 2.07428 R15 2.06978 0.00000 0.00001 -0.00001 0.00000 2.06978 R16 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 R17 2.91566 -0.00001 -0.00006 0.00000 -0.00006 2.91561 R18 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 R19 2.07355 -0.00001 0.00000 -0.00002 -0.00002 2.07353 R20 2.07634 0.00000 0.00001 -0.00001 0.00000 2.07634 R21 2.08291 0.00000 0.00003 -0.00002 0.00001 2.08292 R22 2.07936 0.00000 0.00003 -0.00001 0.00002 2.07938 R23 2.07693 -0.00001 -0.00002 0.00001 -0.00001 2.07692 R24 2.06834 0.00000 -0.00001 -0.00001 -0.00002 2.06832 R25 2.06486 0.00000 0.00002 -0.00002 -0.00001 2.06485 R26 5.48088 0.00001 0.00029 -0.00009 0.00020 5.48108 R27 6.03411 -0.00001 -0.00136 -0.00071 -0.00206 6.03204 R28 9.52573 0.00000 -0.00091 -0.00149 -0.00240 9.52333 A1 1.89083 -0.00001 -0.00002 -0.00002 -0.00004 1.89079 A2 2.19397 0.00001 0.00011 -0.00002 0.00009 2.19406 A3 2.19642 0.00000 -0.00007 0.00005 -0.00002 2.19640 A4 1.89359 0.00001 0.00000 0.00003 0.00002 1.89361 A5 2.15852 0.00001 0.00016 -0.00005 0.00011 2.15863 A6 2.21245 -0.00001 -0.00020 0.00002 -0.00018 2.21227 A7 1.87222 0.00000 0.00000 -0.00001 -0.00001 1.87221 A8 2.13475 0.00000 -0.00003 0.00001 -0.00002 2.13472 A9 2.27619 0.00000 0.00003 0.00001 0.00003 2.27622 A10 1.87164 0.00000 0.00001 -0.00002 -0.00001 1.87163 A11 2.27418 0.00000 -0.00004 0.00003 -0.00002 2.27416 A12 2.13736 0.00000 0.00003 -0.00001 0.00002 2.13738 A13 1.89454 0.00001 -0.00001 0.00004 0.00003 1.89457 A14 2.17937 0.00000 0.00003 -0.00001 0.00002 2.17939 A15 2.19824 -0.00001 -0.00004 0.00000 -0.00004 2.19820 A16 1.94327 -0.00001 -0.00012 0.00001 -0.00012 1.94316 A17 1.91525 0.00001 0.00003 -0.00004 -0.00001 1.91523 A18 1.89423 0.00000 0.00000 0.00006 0.00005 1.89429 A19 1.91151 0.00000 0.00008 -0.00001 0.00006 1.91158 A20 1.92015 0.00001 0.00001 0.00005 0.00007 1.92022 A21 1.87821 0.00000 0.00002 -0.00006 -0.00005 1.87817 A22 1.95863 0.00001 0.00010 0.00000 0.00009 1.95872 A23 1.87001 0.00000 0.00000 0.00001 0.00001 1.87002 A24 1.89118 0.00000 -0.00010 -0.00002 -0.00012 1.89106 A25 1.91393 0.00000 0.00005 0.00002 0.00007 1.91401 A26 1.94001 0.00000 -0.00002 0.00002 0.00000 1.94001 A27 1.88742 0.00000 -0.00003 -0.00003 -0.00006 1.88735 A28 1.94040 0.00000 0.00003 0.00002 0.00005 1.94045 A29 1.93197 0.00000 -0.00004 -0.00005 -0.00010 1.93187 A30 1.93990 0.00000 0.00002 0.00000 0.00002 1.93993 A31 1.88461 0.00000 0.00005 -0.00002 0.00003 1.88465 A32 1.88250 0.00000 0.00000 0.00001 0.00001 1.88251 A33 1.88217 0.00000 -0.00006 0.00004 -0.00002 1.88216 A34 1.95420 -0.00001 0.00005 -0.00005 0.00000 1.95420 A35 1.92136 0.00001 -0.00001 0.00003 0.00002 1.92138 A36 1.90486 0.00000 -0.00006 0.00006 0.00000 1.90486 A37 1.91237 0.00000 0.00007 -0.00005 0.00002 1.91239 A38 1.90501 0.00001 -0.00001 0.00002 0.00001 1.90501 A39 1.86374 0.00000 -0.00005 0.00000 -0.00004 1.86369 A40 1.88366 0.00001 0.00005 0.00003 0.00009 1.88375 A41 1.92936 -0.00001 -0.00014 0.00003 -0.00011 1.92925 A42 1.90451 0.00000 0.00000 -0.00004 -0.00004 1.90446 A43 1.91666 -0.00001 -0.00008 -0.00006 -0.00014 1.91652 A44 1.92380 0.00000 0.00017 0.00006 0.00022 1.92402 A45 1.90581 0.00000 0.00001 -0.00002 -0.00001 1.90580 A46 1.24611 0.00000 -0.00042 -0.00036 -0.00078 1.24533 A47 1.64606 0.00000 -0.00038 -0.00018 -0.00057 1.64549 A48 0.46361 0.00000 0.00000 0.00014 0.00014 0.46375 A49 1.67474 0.00001 0.00017 0.00042 0.00059 1.67533 A50 2.55748 0.00000 0.00094 0.00061 0.00154 2.55902 A51 2.09132 0.00000 0.00038 0.00035 0.00073 2.09205 D1 0.05837 0.00000 0.00018 -0.00010 0.00008 0.05846 D2 3.00588 0.00000 -0.00005 -0.00012 -0.00017 3.00571 D3 3.13577 0.00000 0.00057 0.00002 0.00058 3.13635 D4 -0.19991 0.00000 0.00034 0.00000 0.00033 -0.19958 D5 -0.05795 0.00000 -0.00017 0.00011 -0.00006 -0.05801 D6 -3.04811 0.00000 -0.00003 -0.00008 -0.00011 -3.04822 D7 -3.13524 -0.00001 -0.00056 0.00000 -0.00056 -3.13580 D8 0.15780 0.00000 -0.00042 -0.00020 -0.00062 0.15718 D9 1.51913 0.00001 -0.00057 -0.00026 -0.00083 1.51829 D10 -1.69766 0.00001 -0.00012 -0.00013 -0.00024 -1.69791 D11 -0.03621 0.00000 -0.00013 0.00005 -0.00008 -0.03628 D12 3.09760 0.00000 -0.00004 0.00002 -0.00002 3.09757 D13 -2.97608 0.00000 0.00006 0.00008 0.00014 -2.97593 D14 0.15773 0.00000 0.00015 0.00005 0.00020 0.15792 D15 -0.94501 0.00000 -0.00100 -0.00091 -0.00192 -0.94693 D16 1.15139 0.00000 -0.00115 -0.00095 -0.00210 1.14929 D17 -3.03562 -0.00001 -0.00124 -0.00098 -0.00221 -3.03783 D18 1.96623 0.00000 -0.00125 -0.00094 -0.00218 1.96404 D19 -2.22055 0.00000 -0.00139 -0.00097 -0.00237 -2.22292 D20 -0.12438 -0.00001 -0.00148 -0.00100 -0.00248 -0.12686 D21 0.00071 0.00000 0.00003 0.00002 0.00004 0.00075 D22 3.13810 0.00000 0.00008 -0.00008 0.00000 3.13811 D23 -3.13224 0.00000 -0.00007 0.00005 -0.00002 -3.13226 D24 0.00516 0.00000 -0.00002 -0.00004 -0.00006 0.00510 D25 0.03508 0.00000 0.00009 -0.00008 0.00001 0.03509 D26 3.02317 0.00000 -0.00004 0.00012 0.00007 3.02324 D27 -3.10272 0.00000 0.00004 0.00000 0.00004 -3.10268 D28 -0.11463 0.00000 -0.00009 0.00020 0.00011 -0.11453 D29 1.82834 -0.00001 -0.00101 -0.00085 -0.00186 1.82648 D30 -0.27340 -0.00001 -0.00113 -0.00088 -0.00201 -0.27541 D31 -2.30611 -0.00001 -0.00104 -0.00084 -0.00188 -2.30799 D32 -1.13564 -0.00001 -0.00085 -0.00108 -0.00193 -1.13757 D33 3.04580 -0.00001 -0.00097 -0.00111 -0.00208 3.04372 D34 1.01309 -0.00001 -0.00088 -0.00107 -0.00195 1.01114 D35 -3.07531 -0.00001 -0.00047 0.00012 -0.00035 -3.07566 D36 -0.99920 -0.00001 -0.00037 0.00014 -0.00023 -0.99943 D37 1.08687 -0.00001 -0.00039 0.00013 -0.00026 1.08661 D38 1.08868 0.00000 -0.00050 0.00016 -0.00034 1.08834 D39 -3.11839 0.00000 -0.00041 0.00019 -0.00022 -3.11861 D40 -1.03232 0.00000 -0.00043 0.00018 -0.00025 -1.03258 D41 -0.95934 -0.00001 -0.00054 0.00023 -0.00030 -0.95965 D42 1.11677 0.00000 -0.00044 0.00026 -0.00018 1.11658 D43 -3.08035 -0.00001 -0.00046 0.00024 -0.00022 -3.08056 D44 -3.13235 0.00000 -0.00007 0.00022 0.00014 -3.13221 D45 -1.00049 0.00000 0.00004 0.00014 0.00018 -1.00032 D46 1.03973 0.00000 -0.00006 0.00019 0.00013 1.03986 D47 -1.01098 0.00000 -0.00007 0.00016 0.00009 -1.01089 D48 1.12088 0.00000 0.00004 0.00008 0.00012 1.12100 D49 -3.12208 0.00000 -0.00005 0.00013 0.00008 -3.12201 D50 1.05008 0.00001 0.00000 0.00010 0.00011 1.05018 D51 -3.10125 0.00000 0.00011 0.00003 0.00014 -3.10111 D52 -1.06103 0.00000 0.00002 0.00008 0.00010 -1.06093 D53 0.00174 0.00000 0.00306 0.00034 0.00341 0.00515 D54 2.13187 -0.00001 0.00292 0.00042 0.00334 2.13521 D55 -2.06980 0.00000 0.00302 0.00040 0.00342 -2.06638 D56 -3.12737 0.00000 0.00008 0.00020 0.00028 -3.12709 D57 1.01883 0.00000 0.00002 0.00023 0.00025 1.01907 D58 -1.01635 0.00000 0.00004 0.00025 0.00028 -1.01607 D59 -1.03273 0.00000 0.00014 0.00015 0.00029 -1.03243 D60 3.11347 0.00000 0.00008 0.00019 0.00026 3.11373 D61 1.07829 0.00000 0.00010 0.00020 0.00030 1.07859 D62 1.05852 0.00000 0.00005 0.00017 0.00022 1.05875 D63 -1.07846 0.00000 -0.00002 0.00021 0.00019 -1.07827 D64 -3.11364 0.00000 0.00001 0.00022 0.00023 -3.11342 D65 0.28871 0.00000 0.00115 0.00013 0.00128 0.29000 D66 2.41643 0.00000 0.00120 0.00011 0.00131 2.41774 D67 -1.83683 0.00000 0.00120 0.00013 0.00133 -1.83550 D68 1.04657 0.00000 0.00103 0.00027 0.00130 1.04786 D69 1.28457 0.00000 0.00098 0.00025 0.00123 1.28580 D70 0.02822 0.00000 -0.00340 -0.00057 -0.00397 0.02426 D71 -2.55981 0.00001 -0.00351 -0.00076 -0.00428 -2.56408 D72 -0.14345 0.00000 -0.00212 -0.00025 -0.00238 -0.14583 D73 0.37976 0.00000 -0.00232 -0.00052 -0.00284 0.37692 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006408 0.001800 NO RMS Displacement 0.001384 0.001200 NO Predicted change in Energy=-6.781696D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893773 1.048295 -0.889066 2 7 0 1.800285 1.764685 -0.169792 3 6 0 1.176070 2.228625 0.996122 4 6 0 -0.135575 1.820541 0.946787 5 7 0 -0.304388 1.108823 -0.248714 6 6 0 -1.802894 -0.839607 0.269979 7 6 0 -1.520549 0.364025 -0.653882 8 6 0 -3.320825 -2.854364 0.696611 9 6 0 -3.017247 -1.654394 -0.224457 10 6 0 3.241815 1.789545 -0.466712 11 53 0 2.083034 -1.914002 -0.725378 12 1 0 1.078827 0.571259 -1.833403 13 1 0 1.704959 2.789890 1.747957 14 1 0 -0.938913 1.971833 1.647769 15 1 0 -1.990347 -0.485329 1.295193 16 1 0 -0.909023 -1.476114 0.296793 17 1 0 -1.357382 0.012141 -1.678185 18 1 0 -2.366982 1.063308 -0.663465 19 1 0 -4.176618 -3.432670 0.325369 20 1 0 -2.456255 -3.527590 0.753819 21 1 0 -3.556255 -2.521388 1.716881 22 1 0 -3.906177 -1.006131 -0.291389 23 1 0 -2.814956 -2.022209 -1.241602 24 1 0 3.600289 0.750869 -0.490775 25 1 0 3.426519 2.268161 -1.433541 26 1 0 3.758816 2.349795 0.316079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361004 0.000000 3 C 2.242054 1.401514 0.000000 4 C 2.241936 2.235491 1.374547 0.000000 5 N 1.359891 2.205908 2.235023 1.401522 0.000000 6 C 3.489924 4.467508 4.337690 3.211605 2.512159 7 C 2.520414 3.636499 3.670286 2.569383 1.482542 8 C 5.958855 6.950686 6.793272 5.662432 5.069456 9 C 4.800240 5.907766 5.843933 4.663798 3.872410 10 C 2.498227 1.472002 2.569042 3.661380 3.617522 11 I 3.196300 3.731133 4.576844 4.654586 3.881296 12 H 1.074048 2.170798 3.280629 3.280995 2.171059 13 H 3.262678 2.176670 1.077032 2.229143 3.293958 14 H 3.263004 3.293880 2.227945 1.076855 2.178086 15 H 3.929521 4.645172 4.181050 2.979697 2.787010 16 H 3.320991 4.249804 4.308337 3.447992 2.710178 17 H 2.600774 3.913760 4.299198 3.413737 2.086838 18 H 3.268585 4.254616 4.082329 2.854031 2.104373 19 H 6.874792 7.936060 7.819939 6.656757 5.995740 20 H 5.904276 6.854149 6.810764 5.833120 5.208832 21 H 6.271869 7.114947 6.743665 5.580900 5.255153 22 H 5.255226 6.344755 6.160403 4.872432 4.177049 23 H 4.827727 6.065459 6.245422 5.170576 4.134264 24 H 2.751786 2.090662 3.204913 4.143364 3.928515 25 H 2.863447 2.120186 3.312001 4.307533 4.082590 26 H 3.369681 2.101017 2.673522 3.980476 4.285864 6 7 8 9 10 6 C 0.000000 7 C 1.543363 0.000000 8 C 2.558393 3.927194 0.000000 9 C 1.543696 2.549220 1.542872 0.000000 10 C 5.736222 4.974661 8.123266 7.148095 0.000000 11 I 4.152770 4.263840 5.666395 5.131392 3.889208 12 H 3.836545 2.861987 6.123137 4.931537 2.833828 13 H 5.259534 4.696546 7.630297 6.778001 2.875305 14 H 3.247917 2.867219 5.465381 4.579762 4.688577 15 H 1.100779 2.177385 2.782230 2.174989 5.971171 16 H 1.097664 2.159597 2.806459 2.179011 5.336378 17 H 2.172395 1.095282 4.208517 2.765106 5.077347 18 H 2.193308 1.097970 4.255324 2.828688 5.659041 19 H 3.515908 4.735877 1.097561 2.192879 9.106705 20 H 2.808244 4.242857 1.097263 2.186458 7.888576 21 H 2.827753 4.253261 1.098750 2.193400 8.340623 22 H 2.183269 2.774879 2.175947 1.102235 7.677261 23 H 2.169723 2.777593 2.169114 1.100361 7.198222 24 H 5.683551 5.138019 7.893631 7.046133 1.099058 25 H 6.317196 5.357899 8.735242 7.640055 1.094508 26 H 6.411477 5.723269 8.794851 7.889280 1.092672 11 12 13 14 15 11 I 0.000000 12 H 2.900461 0.000000 13 H 5.327938 4.259167 0.000000 14 H 5.464769 4.260451 2.769353 0.000000 15 H 4.766156 4.508250 4.958562 2.695824 0.000000 16 H 3.192019 3.561043 5.209374 3.703292 1.774181 17 H 4.056394 2.504361 5.369569 3.882973 3.080438 18 H 5.354517 3.672121 5.037534 2.864717 2.525168 19 H 6.526383 6.950644 8.679687 6.437401 3.795677 20 H 5.039528 5.999258 7.629847 5.774524 3.124981 21 H 6.175365 6.607040 7.476029 5.200413 2.602965 22 H 6.073156 5.451260 7.074854 4.629607 2.541433 23 H 4.926308 4.715703 7.247303 5.274503 3.078525 24 H 3.075490 2.862285 3.572367 5.164154 5.997756 25 H 4.449374 2.924213 3.654846 5.351568 6.661091 26 H 4.698174 3.868566 2.542103 4.897440 6.484556 16 17 18 19 20 16 H 0.000000 17 H 2.513259 0.000000 18 H 3.081624 1.775923 0.000000 19 H 3.808688 4.881500 4.946352 0.000000 20 H 2.609856 4.433042 4.805518 1.775451 0.000000 21 H 3.180736 4.772870 4.464355 1.775272 1.774804 22 H 3.090271 3.075132 2.605790 2.518257 3.090710 23 H 2.509474 2.540415 3.171016 2.509765 2.525182 24 H 5.090542 5.151133 5.977940 8.868392 7.519040 25 H 5.984194 5.294826 5.967356 9.664416 8.542968 26 H 6.035453 5.968015 6.335611 9.818763 8.565185 21 22 23 24 25 21 H 0.000000 22 H 2.539999 0.000000 23 H 3.090522 1.768074 0.000000 24 H 8.172977 7.711929 7.029159 0.000000 25 H 9.034604 8.111346 7.576287 1.794764 0.000000 26 H 8.899491 8.389481 8.047067 1.797974 1.782767 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.807205 1.310390 0.802983 2 7 0 -1.793841 1.880857 0.059041 3 6 0 -1.203265 2.731838 -0.885042 4 6 0 0.153794 2.702361 -0.668470 5 7 0 0.384053 1.832626 0.406148 6 6 0 2.459137 0.528422 -0.145229 7 6 0 1.710328 1.386754 0.896173 8 6 0 4.561546 -0.851784 -0.614574 9 6 0 3.794159 -0.002190 0.419719 10 6 0 -3.198733 1.442771 0.092910 11 53 0 -1.002432 -1.763741 -0.050213 12 1 0 -0.951961 0.614997 1.608622 13 1 0 -1.781924 3.268254 -1.618124 14 1 0 0.952013 3.212918 -1.180128 15 1 0 2.653703 1.126177 -1.048859 16 1 0 1.813596 -0.310795 -0.434814 17 1 0 1.538066 0.798165 1.803659 18 1 0 2.293983 2.275291 1.170738 19 1 0 5.500830 -1.234315 -0.194983 20 1 0 3.958649 -1.710989 -0.934366 21 1 0 4.807317 -0.261739 -1.508272 22 1 0 4.426501 0.838329 0.749255 23 1 0 3.590725 -0.615076 1.310662 24 1 0 -3.221968 0.364140 -0.116723 25 1 0 -3.638610 1.639172 1.075704 26 1 0 -3.762052 1.987977 -0.668244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6075470 0.4663796 0.2819552 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9718857032 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -434.710487059 A.U. after 7 cycles Convg = 0.8215D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009833 0.000011954 0.000004163 2 7 0.000021798 -0.000011285 0.000011116 3 6 0.000010698 -0.000000305 -0.000006183 4 6 -0.000010296 0.000001092 -0.000006058 5 7 0.000015362 -0.000011376 -0.000004539 6 6 0.000001782 0.000004639 0.000000286 7 6 0.000011946 0.000000105 -0.000005732 8 6 -0.000004980 0.000015342 0.000005249 9 6 -0.000013404 0.000013108 -0.000016797 10 6 -0.000014839 -0.000012502 0.000009652 11 53 -0.000008730 -0.000006530 0.000011971 12 1 0.000012755 -0.000015100 0.000003835 13 1 0.000000285 0.000000109 -0.000002770 14 1 -0.000002293 0.000005706 -0.000011756 15 1 -0.000004126 0.000000713 -0.000003721 16 1 0.000005903 0.000005434 0.000005686 17 1 0.000003999 0.000006732 -0.000003619 18 1 0.000002240 -0.000003465 -0.000009529 19 1 -0.000003627 0.000007556 -0.000000405 20 1 -0.000023449 0.000002774 0.000005677 21 1 -0.000014003 0.000013012 -0.000004941 22 1 0.000001521 0.000002916 -0.000006168 23 1 -0.000001774 0.000003963 0.000003128 24 1 0.000006188 -0.000008233 0.000012430 25 1 0.000010948 -0.000018203 0.000006191 26 1 0.000005932 -0.000008155 0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023449 RMS 0.000009062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016178 RMS 0.000003336 Search for a local minimum. Step number 59 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 48 50 51 52 53 54 55 56 57 58 59 DE= 5.03D-07 DEPred=-6.78D-08 R=-7.41D+00 Trust test=-7.41D+00 RLast= 1.27D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 0 1 1 1 -1 1 1 1 1 -1 1 0 0 0 ITU= -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00036 0.00057 0.00069 0.00146 0.00289 Eigenvalues --- 0.00320 0.00536 0.00909 0.01035 0.01191 Eigenvalues --- 0.01274 0.01756 0.01934 0.02287 0.02984 Eigenvalues --- 0.03493 0.03979 0.04315 0.04684 0.04919 Eigenvalues --- 0.05189 0.05266 0.05491 0.05719 0.06614 Eigenvalues --- 0.06948 0.07469 0.07679 0.08017 0.08353 Eigenvalues --- 0.09408 0.09767 0.11430 0.12354 0.12718 Eigenvalues --- 0.15037 0.15460 0.15853 0.15989 0.16247 Eigenvalues --- 0.16412 0.17099 0.18339 0.18894 0.22438 Eigenvalues --- 0.25574 0.25668 0.26740 0.27675 0.28332 Eigenvalues --- 0.32649 0.33369 0.34086 0.35986 0.36347 Eigenvalues --- 0.36984 0.37117 0.37193 0.37214 0.37225 Eigenvalues --- 0.37241 0.37252 0.37274 0.37315 0.37384 Eigenvalues --- 0.37418 0.37808 0.38680 0.40394 0.44493 Eigenvalues --- 0.47021 0.56889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-4.69684462D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64061 -0.56137 -0.36489 0.34300 -0.05735 Iteration 1 RMS(Cart)= 0.00076856 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57193 0.00000 0.00001 -0.00002 -0.00001 2.57192 R2 2.56982 -0.00001 -0.00004 0.00002 -0.00002 2.56980 R3 2.02966 0.00000 0.00004 0.00000 0.00004 2.02970 R4 2.64848 0.00000 0.00003 -0.00002 0.00001 2.64849 R5 2.78168 -0.00002 0.00001 -0.00003 -0.00002 2.78167 R6 2.59752 0.00001 0.00003 -0.00002 0.00001 2.59753 R7 2.03530 0.00000 0.00000 0.00000 0.00000 2.03529 R8 2.64849 -0.00001 0.00002 -0.00002 -0.00001 2.64848 R9 2.03496 0.00000 0.00000 0.00000 0.00000 2.03496 R10 2.80160 -0.00001 0.00003 -0.00003 0.00000 2.80160 R11 2.91653 0.00000 -0.00003 0.00001 -0.00001 2.91652 R12 2.91716 0.00000 0.00004 0.00000 0.00004 2.91720 R13 2.08017 0.00000 -0.00001 0.00000 0.00000 2.08017 R14 2.07428 0.00000 0.00003 -0.00002 0.00002 2.07430 R15 2.06978 0.00000 0.00000 0.00000 -0.00001 2.06978 R16 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 R17 2.91561 0.00000 0.00001 0.00000 0.00001 2.91562 R18 2.07409 0.00000 0.00000 0.00000 0.00000 2.07409 R19 2.07353 0.00000 -0.00002 0.00001 -0.00002 2.07351 R20 2.07634 0.00000 0.00000 -0.00001 -0.00001 2.07633 R21 2.08292 -0.00001 -0.00001 0.00000 -0.00001 2.08291 R22 2.07938 -0.00001 0.00000 -0.00001 -0.00001 2.07937 R23 2.07692 0.00000 0.00000 -0.00001 -0.00001 2.07691 R24 2.06832 0.00000 -0.00001 0.00000 -0.00001 2.06831 R25 2.06485 0.00000 -0.00001 0.00001 0.00000 2.06485 R26 5.48108 0.00000 -0.00044 -0.00010 -0.00054 5.48054 R27 6.03204 -0.00001 -0.00008 -0.00063 -0.00071 6.03133 R28 9.52333 0.00000 0.00055 -0.00023 0.00032 9.52365 A1 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A2 2.19406 0.00000 0.00002 0.00001 0.00003 2.19409 A3 2.19640 0.00000 0.00001 -0.00001 0.00000 2.19641 A4 1.89361 0.00000 0.00001 -0.00001 0.00000 1.89361 A5 2.15863 0.00000 0.00007 -0.00002 0.00005 2.15868 A6 2.21227 0.00001 -0.00010 0.00002 -0.00008 2.21220 A7 1.87221 0.00000 -0.00003 0.00002 0.00000 1.87220 A8 2.13472 0.00000 -0.00001 0.00000 -0.00001 2.13471 A9 2.27622 0.00000 0.00004 -0.00002 0.00002 2.27624 A10 1.87163 0.00000 0.00000 -0.00001 -0.00001 1.87162 A11 2.27416 0.00000 0.00002 0.00002 0.00004 2.27421 A12 2.13738 0.00000 -0.00002 -0.00001 -0.00003 2.13735 A13 1.89457 0.00000 0.00002 0.00000 0.00002 1.89458 A14 2.17939 0.00000 0.00003 0.00001 0.00003 2.17942 A15 2.19820 -0.00001 -0.00003 -0.00002 -0.00005 2.19815 A16 1.94316 0.00000 -0.00006 0.00002 -0.00005 1.94311 A17 1.91523 0.00000 0.00001 0.00000 0.00001 1.91524 A18 1.89429 0.00000 0.00009 -0.00002 0.00007 1.89435 A19 1.91158 0.00000 -0.00003 0.00000 -0.00003 1.91155 A20 1.92022 0.00000 0.00007 -0.00001 0.00006 1.92029 A21 1.87817 0.00000 -0.00007 0.00002 -0.00006 1.87811 A22 1.95872 0.00000 0.00007 -0.00004 0.00003 1.95875 A23 1.87002 0.00000 0.00004 -0.00002 0.00002 1.87004 A24 1.89106 0.00000 -0.00007 0.00004 -0.00003 1.89103 A25 1.91401 0.00001 0.00008 0.00002 0.00010 1.91411 A26 1.94001 0.00000 -0.00007 0.00001 -0.00006 1.93996 A27 1.88735 0.00000 -0.00005 -0.00001 -0.00006 1.88729 A28 1.94045 0.00000 0.00003 0.00000 0.00004 1.94049 A29 1.93187 0.00000 -0.00001 -0.00001 -0.00003 1.93184 A30 1.93993 0.00000 0.00001 -0.00001 0.00000 1.93992 A31 1.88465 -0.00001 -0.00005 0.00001 -0.00003 1.88461 A32 1.88251 0.00000 0.00000 0.00001 0.00000 1.88251 A33 1.88216 0.00000 0.00002 0.00000 0.00002 1.88218 A34 1.95420 0.00000 -0.00001 -0.00002 -0.00003 1.95417 A35 1.92138 0.00000 -0.00001 0.00002 0.00001 1.92138 A36 1.90486 0.00000 0.00000 0.00001 0.00001 1.90487 A37 1.91239 0.00000 -0.00001 0.00000 -0.00001 1.91238 A38 1.90501 0.00000 0.00003 0.00000 0.00002 1.90504 A39 1.86369 0.00000 0.00001 0.00000 0.00001 1.86370 A40 1.88375 0.00000 0.00008 0.00000 0.00008 1.88382 A41 1.92925 0.00000 -0.00005 -0.00003 -0.00008 1.92917 A42 1.90446 0.00000 -0.00003 0.00005 0.00003 1.90449 A43 1.91652 0.00000 -0.00011 -0.00005 -0.00017 1.91636 A44 1.92402 0.00000 0.00013 0.00004 0.00017 1.92419 A45 1.90580 0.00000 -0.00001 -0.00001 -0.00002 1.90577 A46 1.24533 0.00000 -0.00033 0.00010 -0.00023 1.24510 A47 1.64549 0.00000 -0.00034 0.00013 -0.00021 1.64528 A48 0.46375 0.00000 -0.00011 -0.00002 -0.00013 0.46362 A49 1.67533 0.00000 0.00061 -0.00009 0.00052 1.67585 A50 2.55902 0.00000 0.00040 0.00004 0.00044 2.55946 A51 2.09205 0.00000 0.00018 -0.00006 0.00012 2.09217 D1 0.05846 0.00000 -0.00002 -0.00002 -0.00004 0.05842 D2 3.00571 0.00000 -0.00011 -0.00005 -0.00015 3.00556 D3 3.13635 0.00000 0.00035 0.00003 0.00038 3.13673 D4 -0.19958 0.00000 0.00027 0.00000 0.00027 -0.19931 D5 -0.05801 0.00000 0.00005 0.00001 0.00006 -0.05795 D6 -3.04822 0.00000 -0.00006 0.00011 0.00005 -3.04816 D7 -3.13580 0.00000 -0.00033 -0.00004 -0.00037 -3.13616 D8 0.15718 0.00000 -0.00043 0.00007 -0.00037 0.15681 D9 1.51829 0.00000 -0.00042 0.00000 -0.00042 1.51787 D10 -1.69791 0.00000 0.00002 0.00006 0.00007 -1.69783 D11 -0.03628 0.00000 -0.00001 0.00002 0.00000 -0.03628 D12 3.09757 0.00000 0.00005 0.00003 0.00008 3.09765 D13 -2.97593 0.00000 0.00005 0.00005 0.00010 -2.97583 D14 0.15792 0.00000 0.00011 0.00007 0.00018 0.15810 D15 -0.94693 0.00000 -0.00137 -0.00065 -0.00201 -0.94894 D16 1.14929 0.00000 -0.00149 -0.00072 -0.00221 1.14708 D17 -3.03783 0.00000 -0.00155 -0.00072 -0.00227 -3.04011 D18 1.96404 0.00000 -0.00145 -0.00069 -0.00213 1.96191 D19 -2.22292 0.00000 -0.00157 -0.00076 -0.00234 -2.22525 D20 -0.12686 0.00000 -0.00163 -0.00076 -0.00239 -0.12925 D21 0.00075 0.00000 0.00004 -0.00001 0.00003 0.00078 D22 3.13811 0.00000 0.00006 0.00003 0.00009 3.13820 D23 -3.13226 0.00000 -0.00003 -0.00003 -0.00005 -3.13231 D24 0.00510 0.00000 -0.00001 0.00002 0.00001 0.00511 D25 0.03509 0.00000 -0.00006 0.00000 -0.00005 0.03503 D26 3.02324 0.00000 0.00006 -0.00010 -0.00004 3.02320 D27 -3.10268 0.00000 -0.00007 -0.00004 -0.00011 -3.10279 D28 -0.11453 0.00000 0.00004 -0.00014 -0.00010 -0.11463 D29 1.82648 0.00000 -0.00070 0.00001 -0.00069 1.82579 D30 -0.27541 -0.00001 -0.00086 0.00002 -0.00084 -0.27626 D31 -2.30799 0.00000 -0.00079 0.00002 -0.00077 -2.30876 D32 -1.13757 0.00000 -0.00083 0.00013 -0.00070 -1.13827 D33 3.04372 -0.00001 -0.00100 0.00014 -0.00085 3.04286 D34 1.01114 0.00000 -0.00092 0.00014 -0.00078 1.01036 D35 -3.07566 0.00000 -0.00038 -0.00007 -0.00045 -3.07610 D36 -0.99943 0.00000 -0.00024 -0.00011 -0.00034 -0.99977 D37 1.08661 0.00000 -0.00029 -0.00010 -0.00039 1.08623 D38 1.08834 0.00000 -0.00030 -0.00008 -0.00038 1.08796 D39 -3.11861 0.00000 -0.00016 -0.00012 -0.00028 -3.11889 D40 -1.03258 0.00000 -0.00022 -0.00011 -0.00032 -1.03290 D41 -0.95965 0.00000 -0.00027 -0.00008 -0.00035 -0.96000 D42 1.11658 0.00000 -0.00013 -0.00012 -0.00025 1.11634 D43 -3.08056 0.00000 -0.00018 -0.00011 -0.00029 -3.08086 D44 -3.13221 0.00000 0.00021 0.00017 0.00039 -3.13182 D45 -1.00032 0.00000 0.00018 0.00017 0.00035 -0.99996 D46 1.03986 0.00000 0.00019 0.00019 0.00037 1.04024 D47 -1.01089 0.00000 0.00016 0.00018 0.00034 -1.01055 D48 1.12100 0.00000 0.00013 0.00018 0.00031 1.12131 D49 -3.12201 0.00000 0.00013 0.00019 0.00033 -3.12168 D50 1.05018 0.00000 0.00010 0.00019 0.00029 1.05047 D51 -3.10111 0.00000 0.00007 0.00019 0.00026 -3.10085 D52 -1.06093 0.00000 0.00007 0.00021 0.00028 -1.06065 D53 0.00515 0.00000 0.00139 0.00013 0.00152 0.00667 D54 2.13521 0.00000 0.00141 0.00013 0.00154 2.13675 D55 -2.06638 0.00000 0.00137 0.00014 0.00151 -2.06487 D56 -3.12709 0.00000 0.00034 0.00007 0.00041 -3.12668 D57 1.01907 0.00000 0.00037 0.00006 0.00044 1.01951 D58 -1.01607 0.00000 0.00036 0.00006 0.00042 -1.01565 D59 -1.03243 0.00000 0.00030 0.00008 0.00038 -1.03206 D60 3.11373 0.00000 0.00033 0.00007 0.00040 3.11413 D61 1.07859 0.00000 0.00031 0.00007 0.00038 1.07897 D62 1.05875 0.00000 0.00032 0.00006 0.00039 1.05913 D63 -1.07827 0.00000 0.00035 0.00006 0.00041 -1.07786 D64 -3.11342 0.00000 0.00034 0.00006 0.00039 -3.11302 D65 0.29000 0.00000 0.00029 -0.00010 0.00019 0.29018 D66 2.41774 0.00000 0.00030 -0.00010 0.00020 2.41794 D67 -1.83550 0.00000 0.00028 -0.00008 0.00019 -1.83531 D68 1.04786 0.00000 0.00044 -0.00003 0.00042 1.04828 D69 1.28580 0.00000 0.00026 -0.00013 0.00013 1.28593 D70 0.02426 0.00000 -0.00148 -0.00008 -0.00156 0.02270 D71 -2.56408 0.00000 -0.00181 -0.00032 -0.00213 -2.56621 D72 -0.14583 0.00000 -0.00050 0.00024 -0.00026 -0.14608 D73 0.37692 0.00000 -0.00088 0.00005 -0.00084 0.37608 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004748 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-2.405222D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893707 1.048313 -0.888993 2 7 0 1.800232 1.764710 -0.169750 3 6 0 1.175997 2.228806 0.996098 4 6 0 -0.135677 1.820794 0.946744 5 7 0 -0.304456 1.108941 -0.248676 6 6 0 -1.802524 -0.839941 0.269661 7 6 0 -1.520649 0.364143 -0.653741 8 6 0 -3.320816 -2.854376 0.696475 9 6 0 -3.017350 -1.654259 -0.224446 10 6 0 3.241800 1.789387 -0.466464 11 53 0 2.083338 -1.914118 -0.725526 12 1 0 1.078842 0.570879 -1.833139 13 1 0 1.704887 2.790168 1.747858 14 1 0 -0.939084 1.972246 1.647612 15 1 0 -1.989290 -0.486192 1.295180 16 1 0 -0.908716 -1.476588 0.295641 17 1 0 -1.357874 0.012862 -1.678310 18 1 0 -2.367184 1.063314 -0.662632 19 1 0 -4.176674 -3.432627 0.325299 20 1 0 -2.456259 -3.527627 0.753396 21 1 0 -3.556057 -2.521561 1.716838 22 1 0 -3.906134 -1.005739 -0.290771 23 1 0 -2.815642 -2.021855 -1.241782 24 1 0 3.600678 0.750807 -0.488263 25 1 0 3.426427 2.265823 -1.434376 26 1 0 3.758480 2.351691 0.315068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361001 0.000000 3 C 2.242057 1.401519 0.000000 4 C 2.241938 2.235497 1.374553 0.000000 5 N 1.359880 2.205895 2.235017 1.401517 0.000000 6 C 3.489648 4.467342 4.337800 3.211905 2.512176 7 C 2.520426 3.636494 3.670264 2.569344 1.482541 8 C 5.958767 6.950644 6.793368 5.662594 5.069480 9 C 4.800196 5.907744 5.843978 4.663874 3.872422 10 C 2.498252 1.471994 2.568992 3.661351 3.617509 11 I 3.196552 3.731329 4.577234 4.655113 3.881730 12 H 1.074072 2.170830 3.280662 3.281020 2.171070 13 H 3.262676 2.176666 1.077031 2.229158 3.293954 14 H 3.262995 3.293893 2.227973 1.076856 2.178063 15 H 3.928993 4.644681 4.180873 2.979845 2.786864 16 H 3.320725 4.249824 4.308899 3.448805 2.710420 17 H 2.600922 3.913868 4.299229 3.413692 2.086848 18 H 3.268772 4.254674 4.082143 2.853680 2.104350 19 H 6.874743 7.936044 7.820030 6.656898 5.995779 20 H 5.904146 6.854104 6.810925 5.833360 5.208855 21 H 6.271743 7.114856 6.743722 5.581048 5.255160 22 H 5.255042 6.344497 6.160062 4.872071 4.176808 23 H 4.828008 6.065775 6.245751 5.170861 4.134513 24 H 2.752596 2.090707 3.204198 4.143001 3.928833 25 H 2.862594 2.120119 3.312554 4.307710 4.082125 26 H 3.369789 2.101030 2.673597 3.980618 4.285986 6 7 8 9 10 6 C 0.000000 7 C 1.543355 0.000000 8 C 2.558384 3.927156 0.000000 9 C 1.543715 2.549187 1.542877 0.000000 10 C 5.735892 4.974668 8.123109 7.148023 0.000000 11 I 4.152611 4.264311 5.666661 5.131824 3.889100 12 H 3.835942 2.862005 6.122770 4.931320 2.833894 13 H 5.259724 4.696526 7.630464 6.778085 2.875219 14 H 3.248488 2.867130 5.465674 4.579883 4.688555 15 H 1.100777 2.177381 2.782033 2.174983 5.970423 16 H 1.097674 2.159649 2.806635 2.179082 5.336120 17 H 2.172459 1.095280 4.208777 2.765298 5.077560 18 H 2.193260 1.097971 4.254983 2.828414 5.659184 19 H 3.515921 4.735869 1.097560 2.192908 9.106595 20 H 2.808028 4.242791 1.097254 2.186437 7.888382 21 H 2.827904 4.253213 1.098747 2.193400 8.340380 22 H 2.183287 2.774682 2.175939 1.102231 7.677014 23 H 2.169743 2.777730 2.169132 1.100356 7.198562 24 H 5.683267 5.138568 7.893544 7.046434 1.099053 25 H 6.315968 5.357177 8.733972 7.638929 1.094501 26 H 6.411969 5.723473 8.795740 7.889903 1.092673 11 12 13 14 15 11 I 0.000000 12 H 2.900177 0.000000 13 H 5.328336 4.259192 0.000000 14 H 5.465404 4.260456 2.769410 0.000000 15 H 4.765346 4.507462 4.958467 2.696490 0.000000 16 H 3.191645 3.560086 5.210093 3.704485 1.774149 17 H 4.057461 2.504584 5.369597 3.882825 3.080485 18 H 5.355017 3.672557 5.037286 2.864062 2.525232 19 H 6.526702 6.950349 8.679840 6.437635 3.795629 20 H 5.039698 5.998737 7.630113 5.774949 3.124407 21 H 6.175508 6.606649 7.476160 5.200734 2.602937 22 H 6.073543 5.451110 7.074494 4.629158 2.541546 23 H 4.927284 4.715822 7.247668 5.274742 3.078521 24 H 3.075783 2.863690 3.571169 5.163653 5.996547 25 H 4.447276 2.922842 3.655852 5.351872 6.659884 26 H 4.699581 3.868662 2.542123 4.897628 6.484679 16 17 18 19 20 16 H 0.000000 17 H 2.513302 0.000000 18 H 3.081643 1.775883 0.000000 19 H 3.808742 4.881749 4.946084 0.000000 20 H 2.609825 4.433363 4.805185 1.775421 0.000000 21 H 3.181224 4.773085 4.463925 1.775271 1.774808 22 H 3.090322 3.075132 2.605307 2.518436 3.090686 23 H 2.509453 2.540810 3.170930 2.509667 2.525320 24 H 5.090228 5.152476 5.978582 8.868495 7.518856 25 H 5.982647 5.293853 5.967206 9.663122 8.541452 26 H 6.036457 5.968313 6.335580 9.819628 8.566299 21 22 23 24 25 21 H 0.000000 22 H 2.539836 0.000000 23 H 3.090526 1.768074 0.000000 24 H 8.172497 7.712112 7.030264 0.000000 25 H 9.033509 8.110327 7.575269 1.794649 0.000000 26 H 8.900336 8.389617 8.048028 1.798074 1.782747 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806755 1.310656 0.802948 2 7 0 -1.793319 1.881329 0.059075 3 6 0 -1.202640 2.732351 -0.884914 4 6 0 0.154421 2.702675 -0.668347 5 7 0 0.384560 1.832753 0.406140 6 6 0 2.459055 0.527532 -0.145130 7 6 0 1.710805 1.386641 0.896023 8 6 0 4.561444 -0.852636 -0.614624 9 6 0 3.794331 -0.002713 0.419610 10 6 0 -3.198251 1.443378 0.092738 11 53 0 -1.002946 -1.763694 -0.050181 12 1 0 -0.951555 0.614917 1.608312 13 1 0 -1.781254 3.268971 -1.617880 14 1 0 0.952730 3.213232 -1.179868 15 1 0 2.653263 1.124647 -1.049258 16 1 0 1.813339 -0.311838 -0.433916 17 1 0 1.538606 0.798684 1.803929 18 1 0 2.294859 2.275124 1.169919 19 1 0 5.500716 -1.235277 -0.195112 20 1 0 3.958353 -1.711796 -0.934141 21 1 0 4.807186 -0.262804 -1.508467 22 1 0 4.426705 0.838001 0.748572 23 1 0 3.591263 -0.615250 1.310870 24 1 0 -3.221834 0.365206 -0.119171 25 1 0 -3.637454 1.637595 1.076259 26 1 0 -3.761963 1.990463 -0.666776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074877 0.4663546 0.2819290 Standard basis: LANL2DZ (5D, 7F) There are 128 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 128 basis functions, 322 primitive gaussians, 128 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 592.9687741456 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 128 RedAO= T NBF= 128 NBsUse= 128 1.00D-06 NBFU= 128 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -434.710486854 A.U. after 7 cycles Convg = 0.6450D-08 -V/T = 2.0254 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 23763 LenC2= 3464 LenP2D= 15685. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000514 -0.000001713 -0.000005987 2 7 0.000016059 -0.000007049 0.000017142 3 6 0.000006137 0.000001024 -0.000011434 4 6 -0.000002996 0.000001632 -0.000006475 5 7 0.000008954 -0.000014306 -0.000000412 6 6 -0.000005116 -0.000003364 -0.000001430 7 6 0.000009559 0.000009633 -0.000005774 8 6 -0.000005787 0.000015868 -0.000001090 9 6 -0.000003756 0.000008530 -0.000007321 10 6 -0.000009926 -0.000012798 0.000004074 11 53 -0.000007082 -0.000006295 0.000013421 12 1 0.000010967 -0.000005058 0.000011765 13 1 -0.000000362 -0.000000030 -0.000001270 14 1 -0.000000595 0.000006182 -0.000009048 15 1 -0.000005015 0.000006701 -0.000004416 16 1 0.000000335 0.000008728 0.000001904 17 1 0.000003778 -0.000001023 -0.000003164 18 1 0.000004123 -0.000000325 -0.000009646 19 1 -0.000006947 0.000010789 -0.000001595 20 1 -0.000018482 -0.000001624 0.000008823 21 1 -0.000012107 0.000012848 -0.000003714 22 1 -0.000000100 0.000005344 -0.000007540 23 1 -0.000001339 0.000002949 0.000000839 24 1 0.000003736 -0.000011859 0.000011922 25 1 0.000012012 -0.000015197 0.000006081 26 1 0.000004464 -0.000009586 0.000004346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018482 RMS 0.000007961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013263 RMS 0.000002623 Search for a local minimum. Step number 60 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 48 50 51 52 53 54 55 56 57 58 59 60 DE= 2.05D-07 DEPred=-2.41D-08 R=-8.53D+00 Trust test=-8.53D+00 RLast= 7.37D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 -1 -1 0 1 1 1 -1 1 1 1 1 -1 1 0 0 ITU= 0 -1 -1 1 -1 1 1 1 -1 0 -1 -1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 1 1 0 Eigenvalues --- 0.00036 0.00052 0.00066 0.00133 0.00265 Eigenvalues --- 0.00322 0.00521 0.00914 0.00991 0.01192 Eigenvalues --- 0.01242 0.01725 0.01923 0.02184 0.02863 Eigenvalues --- 0.03499 0.03965 0.04260 0.04675 0.04896 Eigenvalues --- 0.05164 0.05231 0.05470 0.05710 0.06707 Eigenvalues --- 0.06944 0.07466 0.07687 0.08045 0.08353 Eigenvalues --- 0.09436 0.09789 0.11419 0.12239 0.12684 Eigenvalues --- 0.15111 0.15383 0.15848 0.16007 0.16247 Eigenvalues --- 0.16428 0.17018 0.18473 0.19039 0.23262 Eigenvalues --- 0.25510 0.25694 0.26749 0.27629 0.28347 Eigenvalues --- 0.32453 0.33437 0.34131 0.35995 0.36478 Eigenvalues --- 0.36992 0.37146 0.37172 0.37213 0.37222 Eigenvalues --- 0.37240 0.37252 0.37272 0.37313 0.37383 Eigenvalues --- 0.37528 0.37875 0.38711 0.39860 0.44374 Eigenvalues --- 0.47111 0.56980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-2.20815261D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.49723 -0.53220 -0.10671 0.19476 -0.05308 Iteration 1 RMS(Cart)= 0.00028114 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.57192 0.00000 0.00000 0.00001 0.00001 2.57193 R2 2.56980 -0.00001 -0.00002 0.00001 -0.00001 2.56979 R3 2.02970 -0.00001 0.00000 -0.00001 -0.00001 2.02969 R4 2.64849 -0.00001 0.00000 -0.00001 -0.00001 2.64848 R5 2.78167 -0.00001 -0.00003 -0.00001 -0.00004 2.78162 R6 2.59753 0.00000 0.00001 0.00000 0.00001 2.59754 R7 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 R8 2.64848 0.00000 0.00000 0.00000 0.00000 2.64848 R9 2.03496 0.00000 0.00000 0.00000 0.00000 2.03496 R10 2.80160 -0.00001 -0.00002 0.00000 -0.00002 2.80157 R11 2.91652 0.00000 0.00000 0.00000 0.00000 2.91652 R12 2.91720 0.00000 0.00002 -0.00002 0.00000 2.91719 R13 2.08017 0.00000 0.00000 0.00000 0.00000 2.08016 R14 2.07430 0.00000 0.00001 -0.00001 0.00000 2.07430 R15 2.06978 0.00000 0.00000 0.00000 0.00000 2.06978 R16 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 R17 2.91562 0.00000 0.00001 0.00000 0.00001 2.91563 R18 2.07409 0.00000 0.00000 0.00000 -0.00001 2.07408 R19 2.07351 0.00000 -0.00001 0.00000 -0.00001 2.07350 R20 2.07633 0.00000 -0.00001 0.00000 -0.00001 2.07633 R21 2.08291 0.00000 -0.00001 0.00000 -0.00001 2.08291 R22 2.07937 0.00000 -0.00001 0.00000 -0.00001 2.07936 R23 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 R24 2.06831 0.00000 0.00000 0.00000 -0.00001 2.06830 R25 2.06485 0.00000 0.00000 0.00000 0.00000 2.06485 R26 5.48054 0.00000 -0.00022 0.00001 -0.00021 5.48033 R27 6.03133 -0.00001 -0.00001 -0.00031 -0.00032 6.03102 R28 9.52365 0.00000 0.00069 -0.00032 0.00037 9.52402 A1 1.89079 0.00000 0.00000 0.00000 0.00000 1.89079 A2 2.19409 0.00000 -0.00001 -0.00001 -0.00003 2.19406 A3 2.19641 0.00000 0.00002 0.00002 0.00004 2.19644 A4 1.89361 0.00000 0.00000 0.00001 0.00001 1.89362 A5 2.15868 -0.00001 -0.00001 -0.00003 -0.00005 2.15864 A6 2.21220 0.00001 0.00001 0.00002 0.00003 2.21223 A7 1.87220 0.00000 0.00000 -0.00001 -0.00001 1.87220 A8 2.13471 0.00000 0.00000 0.00001 0.00001 2.13472 A9 2.27624 0.00000 0.00000 0.00000 0.00000 2.27624 A10 1.87162 0.00000 -0.00001 0.00001 0.00000 1.87162 A11 2.27421 0.00000 0.00003 -0.00002 0.00001 2.27422 A12 2.13735 0.00000 -0.00002 0.00001 -0.00001 2.13734 A13 1.89458 0.00000 0.00001 -0.00001 0.00000 1.89459 A14 2.17942 0.00000 0.00002 0.00000 0.00002 2.17944 A15 2.19815 0.00000 -0.00002 0.00001 -0.00001 2.19813 A16 1.94311 0.00000 0.00000 0.00000 0.00000 1.94311 A17 1.91524 0.00000 -0.00001 -0.00001 -0.00001 1.91523 A18 1.89435 0.00000 0.00003 -0.00003 0.00001 1.89436 A19 1.91155 0.00000 -0.00003 0.00001 -0.00002 1.91153 A20 1.92029 0.00000 0.00004 0.00000 0.00004 1.92033 A21 1.87811 0.00000 -0.00004 0.00001 -0.00002 1.87808 A22 1.95875 0.00000 -0.00001 0.00000 -0.00001 1.95874 A23 1.87004 0.00000 0.00000 0.00002 0.00002 1.87006 A24 1.89103 0.00000 0.00001 0.00000 0.00002 1.89105 A25 1.91411 0.00000 0.00004 -0.00001 0.00003 1.91413 A26 1.93996 0.00000 -0.00003 0.00000 -0.00003 1.93993 A27 1.88729 0.00000 -0.00003 0.00000 -0.00002 1.88727 A28 1.94049 0.00000 0.00001 -0.00001 0.00000 1.94049 A29 1.93184 0.00001 0.00000 0.00001 0.00001 1.93185 A30 1.93992 0.00000 -0.00001 0.00001 0.00000 1.93992 A31 1.88461 0.00000 -0.00003 0.00001 -0.00002 1.88459 A32 1.88251 0.00000 0.00000 0.00000 0.00000 1.88252 A33 1.88218 0.00000 0.00003 -0.00002 0.00001 1.88219 A34 1.95417 0.00000 -0.00002 0.00001 -0.00001 1.95416 A35 1.92138 0.00000 0.00000 0.00000 0.00000 1.92138 A36 1.90487 0.00000 0.00002 -0.00001 0.00001 1.90488 A37 1.91238 0.00000 -0.00002 0.00000 -0.00002 1.91235 A38 1.90504 0.00000 0.00001 0.00001 0.00002 1.90506 A39 1.86370 0.00000 0.00002 -0.00001 0.00001 1.86371 A40 1.88382 0.00000 0.00002 0.00001 0.00003 1.88385 A41 1.92917 0.00000 0.00000 -0.00001 -0.00001 1.92916 A42 1.90449 0.00000 0.00002 0.00000 0.00002 1.90451 A43 1.91636 0.00000 -0.00005 -0.00002 -0.00007 1.91629 A44 1.92419 0.00000 0.00003 0.00003 0.00006 1.92424 A45 1.90577 0.00000 -0.00001 -0.00001 -0.00002 1.90575 A46 1.24510 0.00000 -0.00002 0.00003 0.00001 1.24512 A47 1.64528 0.00000 -0.00004 0.00008 0.00003 1.64531 A48 0.46362 0.00000 -0.00010 0.00005 -0.00005 0.46357 A49 1.67585 0.00000 0.00014 0.00001 0.00015 1.67600 A50 2.55946 0.00000 0.00000 0.00006 0.00006 2.55952 A51 2.09217 -0.00001 -0.00006 -0.00004 -0.00010 2.09207 D1 0.05842 0.00000 -0.00005 -0.00002 -0.00006 0.05835 D2 3.00556 0.00000 -0.00004 -0.00006 -0.00010 3.00546 D3 3.13673 0.00000 0.00001 0.00001 0.00002 3.13676 D4 -0.19931 0.00000 0.00003 -0.00004 -0.00001 -0.19932 D5 -0.05795 0.00000 0.00005 0.00001 0.00007 -0.05789 D6 -3.04816 0.00000 0.00000 -0.00002 -0.00001 -3.04818 D7 -3.13616 0.00000 -0.00001 -0.00001 -0.00002 -3.13618 D8 0.15681 0.00000 -0.00006 -0.00004 -0.00010 0.15671 D9 1.51787 0.00000 -0.00005 0.00006 0.00002 1.51789 D10 -1.69783 0.00000 0.00003 0.00009 0.00012 -1.69772 D11 -0.03628 0.00000 0.00003 0.00001 0.00004 -0.03624 D12 3.09765 0.00000 0.00004 -0.00001 0.00004 3.09769 D13 -2.97583 0.00000 0.00001 0.00007 0.00008 -2.97575 D14 0.15810 0.00000 0.00003 0.00005 0.00008 0.15818 D15 -0.94894 0.00000 -0.00068 -0.00017 -0.00084 -0.94979 D16 1.14708 0.00000 -0.00073 -0.00019 -0.00092 1.14616 D17 -3.04011 0.00000 -0.00074 -0.00020 -0.00094 -3.04105 D18 1.96191 0.00000 -0.00067 -0.00022 -0.00089 1.96102 D19 -2.22525 0.00000 -0.00072 -0.00024 -0.00097 -2.22622 D20 -0.12925 0.00000 -0.00073 -0.00026 -0.00099 -0.13024 D21 0.00078 0.00000 0.00001 0.00000 0.00000 0.00078 D22 3.13820 0.00000 0.00003 -0.00001 0.00001 3.13821 D23 -3.13231 0.00000 -0.00001 0.00002 0.00001 -3.13230 D24 0.00511 0.00000 0.00001 0.00001 0.00001 0.00513 D25 0.03503 0.00000 -0.00004 -0.00001 -0.00004 0.03499 D26 3.02320 0.00000 0.00002 0.00002 0.00004 3.02324 D27 -3.10279 0.00000 -0.00006 0.00000 -0.00005 -3.10284 D28 -0.11463 0.00000 0.00000 0.00003 0.00003 -0.11459 D29 1.82579 0.00000 -0.00009 0.00001 -0.00009 1.82571 D30 -0.27626 0.00000 -0.00014 0.00001 -0.00013 -0.27639 D31 -2.30876 0.00000 -0.00012 0.00000 -0.00012 -2.30888 D32 -1.13827 0.00000 -0.00016 -0.00003 -0.00019 -1.13846 D33 3.04286 0.00000 -0.00021 -0.00002 -0.00023 3.04263 D34 1.01036 0.00000 -0.00019 -0.00003 -0.00022 1.01014 D35 -3.07610 0.00000 -0.00018 0.00010 -0.00007 -3.07617 D36 -0.99977 0.00000 -0.00015 0.00012 -0.00003 -0.99980 D37 1.08623 0.00000 -0.00017 0.00011 -0.00006 1.08616 D38 1.08796 0.00000 -0.00013 0.00009 -0.00004 1.08792 D39 -3.11889 0.00000 -0.00010 0.00010 0.00000 -3.11889 D40 -1.03290 0.00000 -0.00013 0.00009 -0.00003 -1.03293 D41 -0.96000 0.00000 -0.00010 0.00009 -0.00001 -0.96001 D42 1.11634 0.00000 -0.00008 0.00010 0.00003 1.11636 D43 -3.08086 0.00000 -0.00010 0.00009 -0.00001 -3.08086 D44 -3.13182 0.00000 0.00023 0.00007 0.00030 -3.13152 D45 -0.99996 0.00000 0.00019 0.00007 0.00026 -0.99970 D46 1.04024 0.00000 0.00022 0.00006 0.00028 1.04051 D47 -1.01055 0.00000 0.00021 0.00007 0.00027 -1.01028 D48 1.12131 0.00000 0.00016 0.00008 0.00024 1.12154 D49 -3.12168 0.00000 0.00019 0.00006 0.00025 -3.12143 D50 1.05047 0.00000 0.00016 0.00010 0.00026 1.05073 D51 -3.10085 0.00000 0.00012 0.00010 0.00022 -3.10063 D52 -1.06065 0.00000 0.00015 0.00009 0.00024 -1.06042 D53 0.00667 0.00000 0.00027 -0.00023 0.00004 0.00671 D54 2.13675 0.00000 0.00032 -0.00024 0.00008 2.13683 D55 -2.06487 0.00000 0.00028 -0.00021 0.00006 -2.06481 D56 -3.12668 0.00000 0.00017 -0.00004 0.00012 -3.12655 D57 1.01951 0.00000 0.00020 -0.00005 0.00015 1.01966 D58 -1.01565 0.00000 0.00019 -0.00005 0.00014 -1.01551 D59 -1.03206 0.00000 0.00014 -0.00003 0.00010 -1.03195 D60 3.11413 0.00000 0.00017 -0.00005 0.00012 3.11426 D61 1.07897 0.00000 0.00016 -0.00004 0.00012 1.07909 D62 1.05913 0.00000 0.00016 -0.00004 0.00012 1.05925 D63 -1.07786 0.00000 0.00019 -0.00005 0.00014 -1.07772 D64 -3.11302 0.00000 0.00018 -0.00005 0.00013 -3.11289 D65 0.29018 0.00000 -0.00007 -0.00009 -0.00016 0.29002 D66 2.41794 0.00000 -0.00008 -0.00009 -0.00017 2.41776 D67 -1.83531 0.00000 -0.00008 -0.00010 -0.00017 -1.83548 D68 1.04828 0.00000 0.00002 -0.00006 -0.00004 1.04824 D69 1.28593 0.00000 -0.00013 -0.00004 -0.00017 1.28576 D70 0.02270 0.00000 -0.00023 0.00022 -0.00001 0.02269 D71 -2.56621 0.00000 -0.00049 0.00021 -0.00028 -2.56650 D72 -0.14608 0.00000 0.00022 0.00013 0.00036 -0.14573 D73 0.37608 0.00000 -0.00003 0.00013 0.00011 0.37619 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001730 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-6.136421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.361 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3599 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0741 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4015 -DE/DX = 0.0 ! ! R5 R(2,10) 1.472 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3746 -DE/DX = 0.0 ! ! R7 R(3,13) 1.077 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4015 -DE/DX = 0.0 ! ! R9 R(4,14) 1.0769 -DE/DX = 0.0 ! ! R10 R(5,7) 1.4825 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5434 -DE/DX = 0.0 ! ! R12 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R13 R(6,15) 1.1008 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0977 -DE/DX = 0.0 ! ! R15 R(7,17) 1.0953 -DE/DX = 0.0 ! ! R16 R(7,18) 1.098 -DE/DX = 0.0 ! ! R17 R(8,9) 1.5429 -DE/DX = 0.0 ! ! R18 R(8,19) 1.0976 -DE/DX = 0.0 ! ! R19 R(8,20) 1.0973 -DE/DX = 0.0 ! ! R20 R(8,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(9,22) 1.1022 -DE/DX = 0.0 ! ! R22 R(9,23) 1.1004 -DE/DX = 0.0 ! ! R23 R(10,24) 1.0991 -DE/DX = 0.0 ! ! R24 R(10,25) 1.0945 -DE/DX = 0.0 ! ! R25 R(10,26) 1.0927 -DE/DX = 0.0 ! ! R26 R(11,12) 2.9002 -DE/DX = 0.0 ! ! R27 R(11,16) 3.1916 -DE/DX = 0.0 ! ! R28 R(11,20) 5.0397 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.3343 -DE/DX = 0.0 ! ! A2 A(2,1,12) 125.7118 -DE/DX = 0.0 ! ! A3 A(5,1,12) 125.8448 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.4959 -DE/DX = 0.0 ! ! A5 A(1,2,10) 123.6835 -DE/DX = 0.0 ! ! A6 A(3,2,10) 126.7496 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.2693 -DE/DX = 0.0 ! ! A8 A(2,3,13) 122.3098 -DE/DX = 0.0 ! ! A9 A(4,3,13) 130.4191 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.236 -DE/DX = 0.0 ! ! A11 A(3,4,14) 130.3024 -DE/DX = 0.0 ! ! A12 A(5,4,14) 122.4611 -DE/DX = 0.0 ! ! A13 A(1,5,4) 108.5517 -DE/DX = 0.0 ! ! A14 A(1,5,7) 124.8716 -DE/DX = 0.0 ! ! A15 A(4,5,7) 125.9446 -DE/DX = 0.0 ! ! A16 A(7,6,9) 111.3318 -DE/DX = 0.0 ! ! A17 A(7,6,15) 109.7351 -DE/DX = 0.0 ! ! A18 A(7,6,16) 108.5385 -DE/DX = 0.0 ! ! A19 A(9,6,15) 109.5236 -DE/DX = 0.0 ! ! A20 A(9,6,16) 110.0243 -DE/DX = 0.0 ! ! A21 A(15,6,16) 107.6075 -DE/DX = 0.0 ! ! A22 A(5,7,6) 112.2283 -DE/DX = 0.0 ! ! A23 A(5,7,17) 107.1451 -DE/DX = 0.0 ! ! A24 A(5,7,18) 108.3481 -DE/DX = 0.0 ! ! A25 A(6,7,17) 109.6701 -DE/DX = 0.0 ! ! A26 A(6,7,18) 111.1514 -DE/DX = 0.0 ! ! A27 A(17,7,18) 108.1339 -DE/DX = 0.0 ! ! A28 A(9,8,19) 111.1817 -DE/DX = 0.0 ! ! A29 A(9,8,20) 110.6866 -DE/DX = 0.0 ! ! A30 A(9,8,21) 111.1495 -DE/DX = 0.0 ! ! A31 A(19,8,20) 107.9804 -DE/DX = 0.0 ! ! A32 A(19,8,21) 107.86 -DE/DX = 0.0 ! ! A33 A(20,8,21) 107.8409 -DE/DX = 0.0 ! ! A34 A(6,9,8) 111.9657 -DE/DX = 0.0 ! ! A35 A(6,9,22) 110.0871 -DE/DX = 0.0 ! ! A36 A(6,9,23) 109.141 -DE/DX = 0.0 ! ! A37 A(8,9,22) 109.5711 -DE/DX = 0.0 ! ! A38 A(8,9,23) 109.1506 -DE/DX = 0.0 ! ! A39 A(22,9,23) 106.7823 -DE/DX = 0.0 ! ! A40 A(2,10,24) 107.9351 -DE/DX = 0.0 ! ! A41 A(2,10,25) 110.5336 -DE/DX = 0.0 ! ! A42 A(2,10,26) 109.1194 -DE/DX = 0.0 ! ! A43 A(24,10,25) 109.7993 -DE/DX = 0.0 ! ! A44 A(24,10,26) 110.2477 -DE/DX = 0.0 ! ! A45 A(25,10,26) 109.1928 -DE/DX = 0.0 ! ! A46 A(12,11,16) 71.3392 -DE/DX = 0.0 ! ! A47 A(12,11,20) 94.2675 -DE/DX = 0.0 ! ! A48 A(16,11,20) 26.5636 -DE/DX = 0.0 ! ! A49 A(1,12,11) 96.0192 -DE/DX = 0.0 ! ! A50 A(6,16,11) 146.6461 -DE/DX = 0.0 ! ! A51 A(8,20,11) 119.8727 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 3.347 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 172.2058 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.7216 -DE/DX = 0.0 ! ! D4 D(12,1,2,10) -11.4196 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -3.3205 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -174.6469 -DE/DX = 0.0 ! ! D7 D(12,1,5,4) -179.689 -DE/DX = 0.0 ! ! D8 D(12,1,5,7) 8.9846 -DE/DX = 0.0 ! ! D9 D(2,1,12,11) 86.9678 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) -97.2787 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -2.0786 -DE/DX = 0.0 ! ! D12 D(1,2,3,13) 177.4824 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -170.5025 -DE/DX = 0.0 ! ! D14 D(10,2,3,13) 9.0586 -DE/DX = 0.0 ! ! D15 D(1,2,10,24) -54.3705 -DE/DX = 0.0 ! ! D16 D(1,2,10,25) 65.7229 -DE/DX = 0.0 ! ! D17 D(1,2,10,26) -174.1852 -DE/DX = 0.0 ! ! D18 D(3,2,10,24) 112.4089 -DE/DX = 0.0 ! ! D19 D(3,2,10,25) -127.4976 -DE/DX = 0.0 ! ! D20 D(3,2,10,26) -7.4057 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0446 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) 179.8056 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) -179.4681 -DE/DX = 0.0 ! ! D24 D(13,3,4,14) 0.2929 -DE/DX = 0.0 ! ! D25 D(3,4,5,1) 2.0072 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 173.2164 -DE/DX = 0.0 ! ! D27 D(14,4,5,1) -177.7768 -DE/DX = 0.0 ! ! D28 D(14,4,5,7) -6.5676 -DE/DX = 0.0 ! ! D29 D(1,5,7,6) 104.6102 -DE/DX = 0.0 ! ! D30 D(1,5,7,17) -15.8283 -DE/DX = 0.0 ! ! D31 D(1,5,7,18) -132.282 -DE/DX = 0.0 ! ! D32 D(4,5,7,6) -65.2182 -DE/DX = 0.0 ! ! D33 D(4,5,7,17) 174.3432 -DE/DX = 0.0 ! ! D34 D(4,5,7,18) 57.8895 -DE/DX = 0.0 ! ! D35 D(9,6,7,5) -176.2477 -DE/DX = 0.0 ! ! D36 D(9,6,7,17) -57.2824 -DE/DX = 0.0 ! ! D37 D(9,6,7,18) 62.2361 -DE/DX = 0.0 ! ! D38 D(15,6,7,5) 62.3355 -DE/DX = 0.0 ! ! D39 D(15,6,7,17) -178.6992 -DE/DX = 0.0 ! ! D40 D(15,6,7,18) -59.1807 -DE/DX = 0.0 ! ! D41 D(16,6,7,5) -55.0039 -DE/DX = 0.0 ! ! D42 D(16,6,7,17) 63.9613 -DE/DX = 0.0 ! ! D43 D(16,6,7,18) -176.5201 -DE/DX = 0.0 ! ! D44 D(7,6,9,8) -179.4402 -DE/DX = 0.0 ! ! D45 D(7,6,9,22) -57.2937 -DE/DX = 0.0 ! ! D46 D(7,6,9,23) 59.6011 -DE/DX = 0.0 ! ! D47 D(15,6,9,8) -57.9002 -DE/DX = 0.0 ! ! D48 D(15,6,9,22) 64.2463 -DE/DX = 0.0 ! ! D49 D(15,6,9,23) -178.8589 -DE/DX = 0.0 ! ! D50 D(16,6,9,8) 60.1877 -DE/DX = 0.0 ! ! D51 D(16,6,9,22) -177.6658 -DE/DX = 0.0 ! ! D52 D(16,6,9,23) -60.7709 -DE/DX = 0.0 ! ! D53 D(7,6,16,11) 0.3822 -DE/DX = 0.0 ! ! D54 D(9,6,16,11) 122.4268 -DE/DX = 0.0 ! ! D55 D(15,6,16,11) -118.3086 -DE/DX = 0.0 ! ! D56 D(19,8,9,6) -179.1454 -DE/DX = 0.0 ! ! D57 D(19,8,9,22) 58.4137 -DE/DX = 0.0 ! ! D58 D(19,8,9,23) -58.1923 -DE/DX = 0.0 ! ! D59 D(20,8,9,6) -59.1324 -DE/DX = 0.0 ! ! D60 D(20,8,9,22) 178.4267 -DE/DX = 0.0 ! ! D61 D(20,8,9,23) 61.8207 -DE/DX = 0.0 ! ! D62 D(21,8,9,6) 60.6838 -DE/DX = 0.0 ! ! D63 D(21,8,9,22) -61.7571 -DE/DX = 0.0 ! ! D64 D(21,8,9,23) -178.3631 -DE/DX = 0.0 ! ! D65 D(9,8,20,11) 16.6263 -DE/DX = 0.0 ! ! D66 D(19,8,20,11) 138.5376 -DE/DX = 0.0 ! ! D67 D(21,8,20,11) -105.1552 -DE/DX = 0.0 ! ! D68 D(16,11,12,1) 60.062 -DE/DX = 0.0 ! ! D69 D(20,11,12,1) 73.6781 -DE/DX = 0.0 ! ! D70 D(12,11,16,6) 1.3004 -DE/DX = 0.0 ! ! D71 D(20,11,16,6) -147.0332 -DE/DX = 0.0 ! ! D72 D(12,11,20,8) -8.37 -DE/DX = 0.0 ! ! D73 D(16,11,20,8) 21.5478 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.893707 1.048313 -0.888993 2 7 0 1.800232 1.764710 -0.169750 3 6 0 1.175997 2.228806 0.996098 4 6 0 -0.135677 1.820794 0.946744 5 7 0 -0.304456 1.108941 -0.248676 6 6 0 -1.802524 -0.839941 0.269661 7 6 0 -1.520649 0.364143 -0.653741 8 6 0 -3.320816 -2.854376 0.696475 9 6 0 -3.017350 -1.654259 -0.224446 10 6 0 3.241800 1.789387 -0.466464 11 53 0 2.083338 -1.914118 -0.725526 12 1 0 1.078842 0.570879 -1.833139 13 1 0 1.704887 2.790168 1.747858 14 1 0 -0.939084 1.972246 1.647612 15 1 0 -1.989290 -0.486192 1.295180 16 1 0 -0.908716 -1.476588 0.295641 17 1 0 -1.357874 0.012862 -1.678310 18 1 0 -2.367184 1.063314 -0.662632 19 1 0 -4.176674 -3.432627 0.325299 20 1 0 -2.456259 -3.527627 0.753396 21 1 0 -3.556057 -2.521561 1.716838 22 1 0 -3.906134 -1.005739 -0.290771 23 1 0 -2.815642 -2.021855 -1.241782 24 1 0 3.600678 0.750807 -0.488263 25 1 0 3.426427 2.265823 -1.434376 26 1 0 3.758480 2.351691 0.315068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.361001 0.000000 3 C 2.242057 1.401519 0.000000 4 C 2.241938 2.235497 1.374553 0.000000 5 N 1.359880 2.205895 2.235017 1.401517 0.000000 6 C 3.489648 4.467342 4.337800 3.211905 2.512176 7 C 2.520426 3.636494 3.670264 2.569344 1.482541 8 C 5.958767 6.950644 6.793368 5.662594 5.069480 9 C 4.800196 5.907744 5.843978 4.663874 3.872422 10 C 2.498252 1.471994 2.568992 3.661351 3.617509 11 I 3.196552 3.731329 4.577234 4.655113 3.881730 12 H 1.074072 2.170830 3.280662 3.281020 2.171070 13 H 3.262676 2.176666 1.077031 2.229158 3.293954 14 H 3.262995 3.293893 2.227973 1.076856 2.178063 15 H 3.928993 4.644681 4.180873 2.979845 2.786864 16 H 3.320725 4.249824 4.308899 3.448805 2.710420 17 H 2.600922 3.913868 4.299229 3.413692 2.086848 18 H 3.268772 4.254674 4.082143 2.853680 2.104350 19 H 6.874743 7.936044 7.820030 6.656898 5.995779 20 H 5.904146 6.854104 6.810925 5.833360 5.208855 21 H 6.271743 7.114856 6.743722 5.581048 5.255160 22 H 5.255042 6.344497 6.160062 4.872071 4.176808 23 H 4.828008 6.065775 6.245751 5.170861 4.134513 24 H 2.752596 2.090707 3.204198 4.143001 3.928833 25 H 2.862594 2.120119 3.312554 4.307710 4.082125 26 H 3.369789 2.101030 2.673597 3.980618 4.285986 6 7 8 9 10 6 C 0.000000 7 C 1.543355 0.000000 8 C 2.558384 3.927156 0.000000 9 C 1.543715 2.549187 1.542877 0.000000 10 C 5.735892 4.974668 8.123109 7.148023 0.000000 11 I 4.152611 4.264311 5.666661 5.131824 3.889100 12 H 3.835942 2.862005 6.122770 4.931320 2.833894 13 H 5.259724 4.696526 7.630464 6.778085 2.875219 14 H 3.248488 2.867130 5.465674 4.579883 4.688555 15 H 1.100777 2.177381 2.782033 2.174983 5.970423 16 H 1.097674 2.159649 2.806635 2.179082 5.336120 17 H 2.172459 1.095280 4.208777 2.765298 5.077560 18 H 2.193260 1.097971 4.254983 2.828414 5.659184 19 H 3.515921 4.735869 1.097560 2.192908 9.106595 20 H 2.808028 4.242791 1.097254 2.186437 7.888382 21 H 2.827904 4.253213 1.098747 2.193400 8.340380 22 H 2.183287 2.774682 2.175939 1.102231 7.677014 23 H 2.169743 2.777730 2.169132 1.100356 7.198562 24 H 5.683267 5.138568 7.893544 7.046434 1.099053 25 H 6.315968 5.357177 8.733972 7.638929 1.094501 26 H 6.411969 5.723473 8.795740 7.889903 1.092673 11 12 13 14 15 11 I 0.000000 12 H 2.900177 0.000000 13 H 5.328336 4.259192 0.000000 14 H 5.465404 4.260456 2.769410 0.000000 15 H 4.765346 4.507462 4.958467 2.696490 0.000000 16 H 3.191645 3.560086 5.210093 3.704485 1.774149 17 H 4.057461 2.504584 5.369597 3.882825 3.080485 18 H 5.355017 3.672557 5.037286 2.864062 2.525232 19 H 6.526702 6.950349 8.679840 6.437635 3.795629 20 H 5.039698 5.998737 7.630113 5.774949 3.124407 21 H 6.175508 6.606649 7.476160 5.200734 2.602937 22 H 6.073543 5.451110 7.074494 4.629158 2.541546 23 H 4.927284 4.715822 7.247668 5.274742 3.078521 24 H 3.075783 2.863690 3.571169 5.163653 5.996547 25 H 4.447276 2.922842 3.655852 5.351872 6.659884 26 H 4.699581 3.868662 2.542123 4.897628 6.484679 16 17 18 19 20 16 H 0.000000 17 H 2.513302 0.000000 18 H 3.081643 1.775883 0.000000 19 H 3.808742 4.881749 4.946084 0.000000 20 H 2.609825 4.433363 4.805185 1.775421 0.000000 21 H 3.181224 4.773085 4.463925 1.775271 1.774808 22 H 3.090322 3.075132 2.605307 2.518436 3.090686 23 H 2.509453 2.540810 3.170930 2.509667 2.525320 24 H 5.090228 5.152476 5.978582 8.868495 7.518856 25 H 5.982647 5.293853 5.967206 9.663122 8.541452 26 H 6.036457 5.968313 6.335580 9.819628 8.566299 21 22 23 24 25 21 H 0.000000 22 H 2.539836 0.000000 23 H 3.090526 1.768074 0.000000 24 H 8.172497 7.712112 7.030264 0.000000 25 H 9.033509 8.110327 7.575269 1.794649 0.000000 26 H 8.900336 8.389617 8.048028 1.798074 1.782747 26 26 H 0.000000 Stoichiometry C8H15IN2 Framework group C1[X(C8H15IN2)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806755 1.310656 0.802948 2 7 0 -1.793319 1.881329 0.059075 3 6 0 -1.202640 2.732351 -0.884914 4 6 0 0.154421 2.702675 -0.668347 5 7 0 0.384560 1.832753 0.406140 6 6 0 2.459055 0.527532 -0.145130 7 6 0 1.710805 1.386641 0.896023 8 6 0 4.561444 -0.852636 -0.614624 9 6 0 3.794331 -0.002713 0.419610 10 6 0 -3.198251 1.443378 0.092738 11 53 0 -1.002946 -1.763694 -0.050181 12 1 0 -0.951555 0.614917 1.608312 13 1 0 -1.781254 3.268971 -1.617880 14 1 0 0.952730 3.213232 -1.179868 15 1 0 2.653263 1.124647 -1.049258 16 1 0 1.813339 -0.311838 -0.433916 17 1 0 1.538606 0.798684 1.803929 18 1 0 2.294859 2.275124 1.169919 19 1 0 5.500716 -1.235277 -0.195112 20 1 0 3.958353 -1.711796 -0.934141 21 1 0 4.807186 -0.262804 -1.508467 22 1 0 4.426705 0.838001 0.748572 23 1 0 3.591263 -0.615250 1.310870 24 1 0 -3.221834 0.365206 -0.119171 25 1 0 -3.637454 1.637595 1.076259 26 1 0 -3.761963 1.990463 -0.666776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6074877 0.4663546 0.2819290 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43917 -14.43772 -10.31516 -10.27736 -10.27513 Alpha occ. eigenvalues -- -10.26218 -10.25244 -10.19449 -10.19216 -10.17412 Alpha occ. eigenvalues -- -1.09268 -0.97543 -0.83474 -0.80966 -0.77554 Alpha occ. eigenvalues -- -0.73808 -0.67990 -0.65525 -0.63791 -0.59496 Alpha occ. eigenvalues -- -0.58058 -0.54373 -0.51812 -0.51088 -0.49879 Alpha occ. eigenvalues -- -0.49486 -0.48994 -0.47484 -0.46174 -0.43534 Alpha occ. eigenvalues -- -0.43113 -0.42540 -0.39652 -0.37201 -0.36025 Alpha occ. eigenvalues -- -0.34424 -0.33544 -0.32094 -0.29497 -0.16988 Alpha occ. eigenvalues -- -0.16726 -0.16596 Alpha virt. eigenvalues -- -0.03881 -0.01835 0.07155 0.07907 0.08904 Alpha virt. eigenvalues -- 0.09616 0.10771 0.11148 0.11259 0.13670 Alpha virt. eigenvalues -- 0.13879 0.15304 0.16452 0.17110 0.17284 Alpha virt. eigenvalues -- 0.17809 0.18941 0.19809 0.20075 0.20731 Alpha virt. eigenvalues -- 0.21414 0.21874 0.24104 0.24260 0.25595 Alpha virt. eigenvalues -- 0.25727 0.27408 0.28182 0.29225 0.29746 Alpha virt. eigenvalues -- 0.30864 0.31751 0.32407 0.33208 0.34449 Alpha virt. eigenvalues -- 0.34563 0.35201 0.36759 0.37196 0.38383 Alpha virt. eigenvalues -- 0.39760 0.44215 0.45055 0.45376 0.47420 Alpha virt. eigenvalues -- 0.48290 0.49848 0.51189 0.51994 0.53522 Alpha virt. eigenvalues -- 0.54252 0.55900 0.59089 0.63179 0.67850 Alpha virt. eigenvalues -- 0.70750 0.72672 0.83568 0.85314 0.90853 Alpha virt. eigenvalues -- 0.94660 0.97156 0.98068 0.99989 1.03038 Alpha virt. eigenvalues -- 1.05708 1.06131 1.07815 1.10554 1.11111 Alpha virt. eigenvalues -- 1.11838 1.12930 1.13921 1.15564 1.16955 Alpha virt. eigenvalues -- 1.18111 1.21022 1.23425 1.26840 1.30619 Alpha virt. eigenvalues -- 1.32272 1.41732 1.56394 1.63114 1.67175 Alpha virt. eigenvalues -- 9.90498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202400 0.381555 -0.120917 -0.134830 0.387117 -0.008285 2 N 0.381555 6.338701 0.397685 -0.069026 -0.054419 -0.000586 3 C -0.120917 0.397685 5.165966 0.534734 -0.081275 -0.000861 4 C -0.134830 -0.069026 0.534734 5.074262 0.412684 0.003257 5 N 0.387117 -0.054419 -0.081275 0.412684 6.398735 -0.053084 6 C -0.008285 -0.000586 -0.000861 0.003257 -0.053084 5.276075 7 C -0.016159 -0.001551 0.006337 -0.031147 0.203268 0.261988 8 C -0.000019 0.000000 -0.000001 -0.000046 -0.000489 -0.053538 9 C 0.000357 -0.000021 -0.000036 -0.000721 0.004271 0.305974 10 C -0.056906 0.245653 -0.030824 0.008428 0.000758 0.000021 11 I 0.105880 -0.035273 0.004893 0.004525 -0.028218 -0.014700 12 H 0.332326 -0.013102 0.002279 0.001645 -0.012456 0.000343 13 H 0.004134 -0.020271 0.338057 -0.007885 0.001259 0.000024 14 H 0.004959 0.001099 -0.019844 0.341428 -0.016545 -0.000896 15 H 0.000271 0.000045 -0.000018 0.009410 -0.002052 0.360114 16 H 0.003530 -0.000202 0.000222 -0.000474 -0.001929 0.369254 17 H 0.001895 0.000552 -0.000301 0.003222 -0.033668 -0.029662 18 H 0.001946 -0.000101 0.000353 -0.002245 -0.043768 -0.033581 19 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.004259 20 H 0.000004 0.000000 0.000000 -0.000001 0.000002 -0.002126 21 H 0.000000 0.000000 0.000000 0.000012 0.000002 -0.002303 22 H 0.000029 0.000000 0.000000 0.000007 0.000077 -0.040275 23 H 0.000025 0.000000 0.000001 0.000061 0.000016 -0.037961 24 H 0.003851 -0.041617 0.000360 0.000308 0.000052 0.000006 25 H 0.000693 -0.030906 0.000555 -0.000271 0.000154 0.000000 26 H 0.002793 -0.027264 0.001371 0.000413 0.000006 0.000000 7 8 9 10 11 12 1 C -0.016159 -0.000019 0.000357 -0.056906 0.105880 0.332326 2 N -0.001551 0.000000 -0.000021 0.245653 -0.035273 -0.013102 3 C 0.006337 -0.000001 -0.000036 -0.030824 0.004893 0.002279 4 C -0.031147 -0.000046 -0.000721 0.008428 0.004525 0.001645 5 N 0.203268 -0.000489 0.004271 0.000758 -0.028218 -0.012456 6 C 0.261988 -0.053538 0.305974 0.000021 -0.014700 0.000343 7 C 5.307048 0.000567 -0.032667 -0.000129 0.009823 -0.002692 8 C 0.000567 5.351154 0.308647 0.000000 0.000025 0.000000 9 C -0.032667 0.308647 5.130466 0.000000 0.001423 -0.000008 10 C -0.000129 0.000000 0.000000 5.365579 -0.022498 0.000452 11 I 0.009823 0.000025 0.001423 -0.022498 7.667142 -0.011131 12 H -0.002692 0.000000 -0.000008 0.000452 -0.011131 0.341139 13 H -0.000047 0.000000 0.000000 -0.002674 0.000066 -0.000055 14 H 0.001641 0.000004 0.000136 -0.000089 0.000070 -0.000049 15 H -0.042261 -0.000593 -0.039326 0.000001 0.000402 0.000005 16 H -0.034770 -0.002069 -0.031459 0.000014 0.016923 -0.000059 17 H 0.357245 0.000301 -0.001728 0.000020 0.000283 0.000911 18 H 0.355116 0.000206 -0.001942 0.000008 0.000082 0.000086 19 H -0.000142 0.364217 -0.025192 0.000000 0.000002 0.000000 20 H 0.000172 0.383003 -0.038572 0.000000 0.000086 0.000000 21 H 0.000061 0.378047 -0.039948 0.000000 0.000004 0.000000 22 H -0.000362 -0.039945 0.373465 0.000000 -0.000002 0.000000 23 H -0.002209 -0.039487 0.385221 0.000000 0.000165 0.000004 24 H 0.000014 0.000000 0.000000 0.340332 0.031491 -0.000104 25 H 0.000018 0.000000 0.000000 0.352261 0.000212 0.000119 26 H 0.000009 0.000000 0.000000 0.350248 0.000716 0.000008 13 14 15 16 17 18 1 C 0.004134 0.004959 0.000271 0.003530 0.001895 0.001946 2 N -0.020271 0.001099 0.000045 -0.000202 0.000552 -0.000101 3 C 0.338057 -0.019844 -0.000018 0.000222 -0.000301 0.000353 4 C -0.007885 0.341428 0.009410 -0.000474 0.003222 -0.002245 5 N 0.001259 -0.016545 -0.002052 -0.001929 -0.033668 -0.043768 6 C 0.000024 -0.000896 0.360114 0.369254 -0.029662 -0.033581 7 C -0.000047 0.001641 -0.042261 -0.034770 0.357245 0.355116 8 C 0.000000 0.000004 -0.000593 -0.002069 0.000301 0.000206 9 C 0.000000 0.000136 -0.039326 -0.031459 -0.001728 -0.001942 10 C -0.002674 -0.000089 0.000001 0.000014 0.000020 0.000008 11 I 0.000066 0.000070 0.000402 0.016923 0.000283 0.000082 12 H -0.000055 -0.000049 0.000005 -0.000059 0.000911 0.000086 13 H 0.410790 0.001007 0.000005 -0.000001 0.000003 -0.000004 14 H 0.001007 0.410785 -0.000798 0.000050 0.000041 0.000155 15 H 0.000005 -0.000798 0.565365 -0.021858 0.003850 -0.004953 16 H -0.000001 0.000050 -0.021858 0.443260 -0.004790 0.003525 17 H 0.000003 0.000041 0.003850 -0.004790 0.515837 -0.034886 18 H -0.000004 0.000155 -0.004953 0.003525 -0.034886 0.547086 19 H 0.000000 0.000000 0.000072 0.000036 0.000002 0.000001 20 H 0.000000 0.000000 -0.000040 0.002471 0.000009 -0.000002 21 H 0.000000 0.000000 0.003145 0.000106 -0.000002 0.000014 22 H 0.000000 0.000003 -0.004100 0.003292 -0.000444 0.003722 23 H 0.000000 -0.000001 0.003936 -0.003152 0.004094 -0.000185 24 H 0.000079 0.000003 0.000000 -0.000001 -0.000001 0.000000 25 H 0.000109 0.000001 0.000000 0.000000 0.000000 0.000000 26 H 0.000864 -0.000001 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000004 0.000000 0.000029 0.000025 0.003851 2 N 0.000000 0.000000 0.000000 0.000000 0.000000 -0.041617 3 C 0.000000 0.000000 0.000000 0.000000 0.000001 0.000360 4 C 0.000000 -0.000001 0.000012 0.000007 0.000061 0.000308 5 N 0.000001 0.000002 0.000002 0.000077 0.000016 0.000052 6 C 0.004259 -0.002126 -0.002303 -0.040275 -0.037961 0.000006 7 C -0.000142 0.000172 0.000061 -0.000362 -0.002209 0.000014 8 C 0.364217 0.383003 0.378047 -0.039945 -0.039487 0.000000 9 C -0.025192 -0.038572 -0.039948 0.373465 0.385221 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.340332 11 I 0.000002 0.000086 0.000004 -0.000002 0.000165 0.031491 12 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000079 14 H 0.000000 0.000000 0.000000 0.000003 -0.000001 0.000003 15 H 0.000072 -0.000040 0.003145 -0.004100 0.003936 0.000000 16 H 0.000036 0.002471 0.000106 0.003292 -0.003152 -0.000001 17 H 0.000002 0.000009 -0.000002 -0.000444 0.004094 -0.000001 18 H 0.000001 -0.000002 0.000014 0.003722 -0.000185 0.000000 19 H 0.501858 -0.020653 -0.022577 -0.001682 -0.001647 0.000000 20 H -0.020653 0.474519 -0.020678 0.003227 -0.002390 0.000000 21 H -0.022577 -0.020678 0.514077 -0.002834 0.003222 0.000000 22 H -0.001682 0.003227 -0.002834 0.572251 -0.030811 0.000000 23 H -0.001647 -0.002390 0.003222 -0.030811 0.530380 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.401088 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.016849 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.013359 25 26 1 C 0.000693 0.002793 2 N -0.030906 -0.027264 3 C 0.000555 0.001371 4 C -0.000271 0.000413 5 N 0.000154 0.000006 6 C 0.000000 0.000000 7 C 0.000018 0.000009 8 C 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.352261 0.350248 11 I 0.000212 0.000716 12 H 0.000119 0.000008 13 H 0.000109 0.000864 14 H 0.000001 -0.000001 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 H 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 H -0.016849 -0.013359 25 H 0.488771 -0.022251 26 H -0.022251 0.492523 Mulliken atomic charges: 1 1 C -0.096649 2 N -0.070951 3 C -0.198735 4 C -0.147750 5 N -0.080497 6 C -0.303456 7 C -0.339170 8 C -0.649984 9 C -0.298340 10 C -0.550656 11 I -0.732389 12 H 0.360341 13 H 0.274539 14 H 0.276843 15 H 0.169376 16 H 0.258081 17 H 0.217218 18 H 0.209366 19 H 0.201444 20 H 0.220970 21 H 0.189652 22 H 0.164382 23 H 0.190716 24 H 0.294344 25 H 0.227383 26 H 0.213923 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263692 2 N -0.070951 3 C 0.075804 4 C 0.129092 5 N -0.080497 6 C 0.124000 7 C 0.087414 8 C -0.037918 9 C 0.056758 10 C 0.184995 11 I -0.732389 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3075.5939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3183 Y= 10.9687 Z= 1.0713 Tot= 11.0994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.8388 YY= -85.7588 ZZ= -80.2867 XY= -10.6745 XZ= 0.7910 YZ= -4.1061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4560 YY= -7.4641 ZZ= -1.9919 XY= -10.6745 XZ= 0.7910 YZ= -4.1061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -89.9828 YYY= -60.4966 ZZZ= 2.5803 XYY= -12.8900 XXY= -0.3707 XXZ= -0.0995 XZZ= -24.0001 YZZ= -23.4760 YYZ= -18.9712 XYZ= 4.7198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2591.5672 YYYY= -1570.1846 ZZZZ= -282.3390 XXXY= 24.5446 XXXZ= 19.2535 YYYX= 78.9983 YYYZ= -57.1555 ZZZX= 3.7388 ZZZY= -4.9019 XXYY= -674.4874 XXZZ= -490.8960 YYZZ= -286.6851 XXYZ= -15.6320 YYXZ= 21.1859 ZZXY= 23.7032 N-N= 5.929687741456D+02 E-N=-2.186673909063D+03 KE= 4.239527113232D+02 1|1|UNPC-UMP-0152F7|FOpt|RB3LYP|LANL2DZ|C8H15I1N2|SAIFUL|21-Oct-2011|0 ||# opt b3lyp/lanl2dz geom=connectivity||IonLic BMII OPT||0,1|C,0.8937 066145,1.0483133274,-0.8889930888|N,1.8002320679,1.7647102708,-0.16975 02441|C,1.1759967998,2.228805596,0.9960980879|C,-0.13567678,1.82079402 83,0.9467435679|N,-0.3044558858,1.1089410705,-0.2486764121|C,-1.802524 4732,-0.8399414518,0.26966059|C,-1.5206494456,0.3641433345,-0.65374091 63|C,-3.3208163918,-2.854376464,0.696474793|C,-3.0173499754,-1.6542588 038,-0.22444632|C,3.2417999287,1.7893873869,-0.4664636913|I,2.08333763 98,-1.9141181556,-0.7255255032|H,1.0788418121,0.5708785861,-1.83313919 96|H,1.704887228,2.7901681851,1.7478579519|H,-0.9390843421,1.972245797 4,1.6476120412|H,-1.9892903356,-0.4861917304,1.2951799365|H,-0.9087155 17,-1.4765884825,0.2956407313|H,-1.3578739852,0.0128615321,-1.67831044 96|H,-2.3671842364,1.0633139641,-0.6626318129|H,-4.1766737027,-3.43262 73454,0.3252988995|H,-2.4562589349,-3.5276268729,0.7533961181|H,-3.556 0570194,-2.5215609531,1.7168380843|H,-3.9061335107,-1.0057387952,-0.29 0770978|H,-2.8156422831,-2.0218546804,-1.2417816896|H,3.6006776934,0.7 508071599,-0.4882629271|H,3.4264273604,2.2658227595,-1.4343759165|H,3. 7584796645,2.3516907264,0.3150683373||Version=IA32W-G09RevB.01|State=1 -A|HF=-434.7104869|RMSD=6.450e-009|RMSF=7.961e-006|Dipole=-1.7604862,3 .9577523,0.5534779|Quadrupole=1.5373594,-0.6954001,-0.8419593,10.46370 66,0.8958143,1.3364124|PG=C01 [X(C8H15I1N2)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 3 hours 54 minutes 22.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 21 02:31:28 2011.