Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/317368/Gau-509582.inp" -scrdir="/scratch/webmo-1704971/317368/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 509583. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 31-Jan-2026 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------------- C7H16 2,3-dimethylpentane gauche conformation --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 C 2 B9 1 A8 3 D7 0 H 10 B10 2 A9 1 D8 0 H 10 B11 2 A10 1 D9 0 H 10 B12 2 A11 1 D10 0 H 2 B13 1 A12 3 D11 0 C 1 B14 2 A13 3 D12 0 H 15 B15 1 A14 2 D13 0 H 15 B16 1 A15 2 D14 0 H 15 B17 1 A16 2 D15 0 C 1 B18 2 A17 3 D16 0 H 19 B19 1 A18 2 D17 0 H 19 B20 1 A19 2 D18 0 H 19 B21 1 A20 2 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.5509 B2 1.5427 B3 1.53586 B4 1.11491 B5 1.11428 B6 1.11342 B7 1.11505 B8 1.1145 B9 1.54113 B10 1.11314 B11 1.11341 B12 1.11412 B13 1.11759 B14 1.53802 B15 1.11317 B16 1.11315 B17 1.11439 B18 1.54053 B19 1.11287 B20 1.11456 B21 1.11424 B22 1.11836 A1 113.56091 A2 113.89098 A3 110.84104 A4 111.24922 A5 111.97904 A6 109.95468 A7 109.61923 A8 111.01862 A9 111.7309 A10 111.79948 A11 111.57967 A12 106.6209 A13 113.88706 A14 111.70398 A15 111.93922 A16 110.93397 A17 112.4211 A18 112.08522 A19 111.01917 A20 111.52874 A21 107.13785 D1 169.26933 D2 -174.66195 D3 -55.08053 D4 66.14063 D5 -68.40833 D6 48.97508 D7 -126.20359 D8 71.26887 D9 -168.32659 D10 -49.52968 D11 118.20723 D12 55.678 D13 -66.19482 D14 55.19747 D15 174.49817 D16 -70.00508 D17 68.22548 D18 -172.26797 D19 -52.90259 D20 174.06176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5509 estimate D2E/DX2 ! ! R2 R(1,15) 1.538 estimate D2E/DX2 ! ! R3 R(1,19) 1.5405 estimate D2E/DX2 ! ! R4 R(1,23) 1.1184 estimate D2E/DX2 ! ! R5 R(2,3) 1.5427 estimate D2E/DX2 ! ! R6 R(2,10) 1.5411 estimate D2E/DX2 ! ! R7 R(2,14) 1.1176 estimate D2E/DX2 ! ! R8 R(3,4) 1.5359 estimate D2E/DX2 ! ! R9 R(3,8) 1.1151 estimate D2E/DX2 ! ! R10 R(3,9) 1.1145 estimate D2E/DX2 ! ! R11 R(4,5) 1.1149 estimate D2E/DX2 ! ! R12 R(4,6) 1.1143 estimate D2E/DX2 ! ! R13 R(4,7) 1.1134 estimate D2E/DX2 ! ! R14 R(10,11) 1.1131 estimate D2E/DX2 ! ! R15 R(10,12) 1.1134 estimate D2E/DX2 ! ! R16 R(10,13) 1.1141 estimate D2E/DX2 ! ! R17 R(15,16) 1.1132 estimate D2E/DX2 ! ! R18 R(15,17) 1.1132 estimate D2E/DX2 ! ! R19 R(15,18) 1.1144 estimate D2E/DX2 ! ! R20 R(19,20) 1.1129 estimate D2E/DX2 ! ! R21 R(19,21) 1.1146 estimate D2E/DX2 ! ! R22 R(19,22) 1.1142 estimate D2E/DX2 ! ! A1 A(2,1,15) 113.8871 estimate D2E/DX2 ! ! A2 A(2,1,19) 112.4211 estimate D2E/DX2 ! ! A3 A(2,1,23) 107.1379 estimate D2E/DX2 ! ! A4 A(15,1,19) 109.7901 estimate D2E/DX2 ! ! A5 A(15,1,23) 107.2196 estimate D2E/DX2 ! ! A6 A(19,1,23) 105.8978 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.5609 estimate D2E/DX2 ! ! A8 A(1,2,10) 111.0186 estimate D2E/DX2 ! ! A9 A(1,2,14) 106.6209 estimate D2E/DX2 ! ! A10 A(3,2,10) 111.2245 estimate D2E/DX2 ! ! A11 A(3,2,14) 107.5069 estimate D2E/DX2 ! ! A12 A(10,2,14) 106.4835 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.891 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.9547 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.6192 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.7417 estimate D2E/DX2 ! ! A17 A(4,3,9) 107.365 estimate D2E/DX2 ! ! A18 A(8,3,9) 107.0161 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.841 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.2492 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.979 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.5208 estimate D2E/DX2 ! ! A23 A(5,4,7) 106.8348 estimate D2E/DX2 ! ! A24 A(6,4,7) 108.2007 estimate D2E/DX2 ! ! A25 A(2,10,11) 111.7309 estimate D2E/DX2 ! ! A26 A(2,10,12) 111.7995 estimate D2E/DX2 ! ! A27 A(2,10,13) 111.5797 estimate D2E/DX2 ! ! A28 A(11,10,12) 107.3988 estimate D2E/DX2 ! ! A29 A(11,10,13) 107.8255 estimate D2E/DX2 ! ! A30 A(12,10,13) 106.22 estimate D2E/DX2 ! ! A31 A(1,15,16) 111.704 estimate D2E/DX2 ! ! A32 A(1,15,17) 111.9392 estimate D2E/DX2 ! ! A33 A(1,15,18) 110.934 estimate D2E/DX2 ! ! A34 A(16,15,17) 108.1043 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.016 estimate D2E/DX2 ! ! A36 A(17,15,18) 106.8876 estimate D2E/DX2 ! ! A37 A(1,19,20) 112.0852 estimate D2E/DX2 ! ! A38 A(1,19,21) 111.0192 estimate D2E/DX2 ! ! A39 A(1,19,22) 111.5287 estimate D2E/DX2 ! ! A40 A(20,19,21) 106.9273 estimate D2E/DX2 ! ! A41 A(20,19,22) 107.9163 estimate D2E/DX2 ! ! A42 A(21,19,22) 107.1089 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 55.678 estimate D2E/DX2 ! ! D2 D(15,1,2,10) -70.5256 estimate D2E/DX2 ! ! D3 D(15,1,2,14) 173.8852 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -70.0051 estimate D2E/DX2 ! ! D5 D(19,1,2,10) 163.7913 estimate D2E/DX2 ! ! D6 D(19,1,2,14) 48.2022 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 174.0618 estimate D2E/DX2 ! ! D8 D(23,1,2,10) 47.8582 estimate D2E/DX2 ! ! D9 D(23,1,2,14) -67.731 estimate D2E/DX2 ! ! D10 D(2,1,15,16) -66.1948 estimate D2E/DX2 ! ! D11 D(2,1,15,17) 55.1975 estimate D2E/DX2 ! ! D12 D(2,1,15,18) 174.4982 estimate D2E/DX2 ! ! D13 D(19,1,15,16) 60.8672 estimate D2E/DX2 ! ! D14 D(19,1,15,17) -177.7405 estimate D2E/DX2 ! ! D15 D(19,1,15,18) -58.4398 estimate D2E/DX2 ! ! D16 D(23,1,15,16) 175.4682 estimate D2E/DX2 ! ! D17 D(23,1,15,17) -63.1395 estimate D2E/DX2 ! ! D18 D(23,1,15,18) 56.1612 estimate D2E/DX2 ! ! D19 D(2,1,19,20) 68.2255 estimate D2E/DX2 ! ! D20 D(2,1,19,21) -172.268 estimate D2E/DX2 ! ! D21 D(2,1,19,22) -52.9026 estimate D2E/DX2 ! ! D22 D(15,1,19,20) -59.6545 estimate D2E/DX2 ! ! D23 D(15,1,19,21) 59.8521 estimate D2E/DX2 ! ! D24 D(15,1,19,22) 179.2175 estimate D2E/DX2 ! ! D25 D(23,1,19,20) -175.0974 estimate D2E/DX2 ! ! D26 D(23,1,19,21) -55.5909 estimate D2E/DX2 ! ! D27 D(23,1,19,22) 63.7745 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 169.2693 estimate D2E/DX2 ! ! D29 D(1,2,3,8) -68.4083 estimate D2E/DX2 ! ! D30 D(1,2,3,9) 48.9751 estimate D2E/DX2 ! ! D31 D(10,2,3,4) -64.636 estimate D2E/DX2 ! ! D32 D(10,2,3,8) 57.6864 estimate D2E/DX2 ! ! D33 D(10,2,3,9) 175.0698 estimate D2E/DX2 ! ! D34 D(14,2,3,4) 51.5746 estimate D2E/DX2 ! ! D35 D(14,2,3,8) 173.897 estimate D2E/DX2 ! ! D36 D(14,2,3,9) -68.7196 estimate D2E/DX2 ! ! D37 D(1,2,10,11) 71.2689 estimate D2E/DX2 ! ! D38 D(1,2,10,12) -168.3266 estimate D2E/DX2 ! ! D39 D(1,2,10,13) -49.5297 estimate D2E/DX2 ! ! D40 D(3,2,10,11) -56.2195 estimate D2E/DX2 ! ! D41 D(3,2,10,12) 64.185 estimate D2E/DX2 ! ! D42 D(3,2,10,13) -177.018 estimate D2E/DX2 ! ! D43 D(14,2,10,11) -173.0568 estimate D2E/DX2 ! ! D44 D(14,2,10,12) -52.6523 estimate D2E/DX2 ! ! D45 D(14,2,10,13) 66.1446 estimate D2E/DX2 ! ! D46 D(2,3,4,5) -174.662 estimate D2E/DX2 ! ! D47 D(2,3,4,6) -55.0805 estimate D2E/DX2 ! ! D48 D(2,3,4,7) 66.1406 estimate D2E/DX2 ! ! D49 D(8,3,4,5) 62.3511 estimate D2E/DX2 ! ! D50 D(8,3,4,6) -178.0675 estimate D2E/DX2 ! ! D51 D(8,3,4,7) -56.8463 estimate D2E/DX2 ! ! D52 D(9,3,4,5) -53.1091 estimate D2E/DX2 ! ! D53 D(9,3,4,6) 66.4723 estimate D2E/DX2 ! ! D54 D(9,3,4,7) -172.3065 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 128 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.550905 3 6 0 1.414093 0.000000 2.167558 4 6 0 1.432756 0.261463 3.680882 5 1 0 2.479279 0.345999 4.055935 6 1 0 0.908255 1.211699 3.933033 7 1 0 0.951094 -0.563852 4.252338 8 1 0 1.917081 -0.974562 1.966130 9 1 0 2.032550 0.791995 1.685509 10 6 0 -0.849710 -1.160829 2.103663 11 1 0 -0.357097 -2.145782 1.941521 12 1 0 -1.031986 -1.055714 3.197009 13 1 0 -1.854071 -1.198571 1.622938 14 1 0 -0.506170 0.943717 1.870577 15 6 0 0.792921 -1.161420 -0.622797 16 1 0 1.881967 -1.078348 -0.407796 17 1 0 0.441672 -2.150620 -0.252365 18 1 0 0.679228 -1.171875 -1.731318 19 6 0 0.486944 1.338237 -0.587575 20 1 0 1.569004 1.511370 -0.393550 21 1 0 0.347315 1.363865 -1.693058 22 1 0 -0.079167 2.200200 -0.165603 23 1 0 -1.062971 -0.110564 -0.329550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550905 0.000000 3 C 2.588043 1.542699 0.000000 4 C 3.958541 2.580302 1.535859 0.000000 5 H 4.766251 3.541428 2.195519 1.114908 0.000000 6 H 4.214486 2.822707 2.200225 1.114284 1.797959 7 H 4.393732 2.918946 2.208756 1.113420 1.789344 8 H 2.913870 2.190293 1.115052 2.168572 2.535199 9 H 2.756711 2.185551 1.114503 2.150054 2.453038 10 C 2.548515 1.541127 2.544879 3.117722 4.142954 11 H 2.915717 2.210086 2.791521 3.467533 4.327210 12 H 3.521420 2.211151 2.856152 2.836202 3.877053 13 H 2.740087 2.208923 3.523361 4.143678 5.204141 14 H 2.155427 1.117586 2.160141 2.738998 3.747794 15 C 1.538016 2.588937 3.085584 4.577733 5.196792 16 H 2.207018 2.922523 2.830934 4.325989 4.723393 17 H 2.209961 2.841130 3.380354 4.719198 5.380186 18 H 2.198205 3.550722 4.136974 5.649264 6.247914 19 C 1.540531 2.569258 3.200194 4.502636 5.149380 20 H 2.213796 2.920088 2.977836 4.264016 4.688774 21 H 2.201636 3.536106 4.231134 5.592200 6.215484 22 H 2.207843 2.791692 3.537562 4.565091 5.273052 23 H 1.118362 2.162924 3.519036 4.738209 5.655834 6 7 8 9 10 6 H 0.000000 7 H 1.804542 0.000000 8 H 3.109048 2.515663 0.000000 9 H 2.547854 3.097818 1.792430 0.000000 10 C 3.473604 2.866371 2.776463 3.506537 0.000000 11 H 4.103647 3.090913 2.558173 3.795589 1.113145 12 H 3.073667 2.299620 3.196662 3.884591 1.113409 13 H 4.333172 3.896865 3.793355 4.367160 1.114119 14 H 2.515181 3.173195 3.092098 2.549975 2.145102 15 C 5.138150 4.914167 2.828638 3.268147 3.183052 16 H 5.003522 4.779966 2.376453 2.811189 3.711642 17 H 5.388919 4.803092 2.912330 3.865906 2.863253 18 H 6.149696 6.020610 3.904143 4.166891 4.128541 19 C 4.541961 5.220932 3.730381 2.802533 3.908290 20 H 4.386994 5.125683 3.445157 2.248302 4.384849 21 H 5.656033 6.279201 4.617581 3.818608 4.714025 22 H 4.330237 5.312214 4.313746 3.141497 4.127932 23 H 4.878906 5.025497 3.859708 3.802279 2.658770 11 12 13 14 15 11 H 0.000000 12 H 1.794428 0.000000 13 H 1.799899 1.781553 0.000000 14 H 3.093907 2.456345 2.543139 0.000000 15 C 2.977791 4.234663 3.471494 3.512285 0.000000 16 H 3.416448 4.635327 4.253976 3.870778 1.113170 17 H 2.334779 3.907514 3.113454 3.870427 1.113154 18 H 3.938555 5.218252 4.203493 4.342182 1.114386 19 C 4.387154 4.728766 4.099038 2.680379 2.518560 20 H 4.747335 5.123201 4.809100 3.123275 2.792609 21 H 5.101371 5.627574 4.733710 3.688421 2.778684 22 H 4.837849 4.776610 4.230934 2.430454 3.502863 23 H 3.130197 3.651149 2.371035 2.502417 2.152817 16 17 18 19 20 16 H 0.000000 17 H 1.802325 0.000000 18 H 1.790820 1.789323 0.000000 19 C 2.796120 3.505215 2.765101 0.000000 20 H 2.608599 3.834186 3.127480 1.112868 0.000000 21 H 3.157761 3.799487 2.557657 1.114560 1.789693 22 H 3.827999 4.382743 3.794407 1.114237 1.800809 23 H 3.100868 2.536086 2.475195 2.137250 3.092258 21 22 23 21 H 0.000000 22 H 1.792893 0.000000 23 H 2.453977 2.516820 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.252228 0.150258 -0.286708 2 6 0 0.283381 0.223702 -0.491201 3 6 0 1.082290 -0.609938 0.531887 4 6 0 2.571809 -0.756440 0.187311 5 1 0 3.078869 -1.444095 0.903579 6 1 0 2.710310 -1.175958 -0.835651 7 1 0 3.109353 0.217221 0.239611 8 1 0 0.992203 -0.155653 1.546210 9 1 0 0.652937 -1.636482 0.594975 10 6 0 0.767979 1.686392 -0.519060 11 1 0 0.715861 2.157086 0.488324 12 1 0 1.821696 1.766258 -0.869747 13 1 0 0.159869 2.306309 -1.217033 14 1 0 0.491463 -0.198648 -1.504770 15 6 0 -1.712790 0.555456 1.123679 16 1 0 -1.358475 -0.164567 1.895155 17 1 0 -1.349793 1.569631 1.404383 18 1 0 -2.825066 0.580603 1.187432 19 6 0 -1.827326 -1.233033 -0.645877 20 1 0 -1.498625 -2.021012 0.067929 21 1 0 -2.941616 -1.220455 -0.624809 22 1 0 -1.522382 -1.549310 -1.669841 23 1 0 -1.715293 0.870688 -1.005933 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3493272 1.6445653 1.4225334 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8974537711 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.04D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -276.475015752 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0068 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.17432 -10.17301 -10.16693 -10.16263 -10.16071 Alpha occ. eigenvalues -- -10.16065 -10.16046 -0.82099 -0.76008 -0.71346 Alpha occ. eigenvalues -- -0.67732 -0.63633 -0.59416 -0.53295 -0.46316 Alpha occ. eigenvalues -- -0.45616 -0.44695 -0.41995 -0.41092 -0.38710 Alpha occ. eigenvalues -- -0.38069 -0.37491 -0.36540 -0.35750 -0.34312 Alpha occ. eigenvalues -- -0.33548 -0.31411 -0.30912 -0.30614 Alpha virt. eigenvalues -- 0.00092 0.01465 0.01822 0.02024 0.04154 Alpha virt. eigenvalues -- 0.04499 0.04631 0.05126 0.05513 0.06877 Alpha virt. eigenvalues -- 0.08110 0.08171 0.08323 0.08742 0.08825 Alpha virt. eigenvalues -- 0.09300 0.10665 0.11331 0.12072 0.12368 Alpha virt. eigenvalues -- 0.13447 0.13671 0.14379 0.15680 0.16217 Alpha virt. eigenvalues -- 0.17568 0.17997 0.18403 0.19173 0.19729 Alpha virt. eigenvalues -- 0.20756 0.21285 0.21679 0.22476 0.22596 Alpha virt. eigenvalues -- 0.22938 0.23832 0.24163 0.24719 0.25457 Alpha virt. eigenvalues -- 0.26200 0.26341 0.26999 0.27314 0.28464 Alpha virt. eigenvalues -- 0.28771 0.29931 0.30951 0.33775 0.39560 Alpha virt. eigenvalues -- 0.39693 0.39967 0.41352 0.41752 0.43231 Alpha virt. eigenvalues -- 0.44402 0.46771 0.47331 0.48804 0.49502 Alpha virt. eigenvalues -- 0.50503 0.51099 0.53075 0.53843 0.54701 Alpha virt. eigenvalues -- 0.57141 0.57930 0.59247 0.59681 0.60267 Alpha virt. eigenvalues -- 0.60753 0.61439 0.62697 0.62858 0.63654 Alpha virt. eigenvalues -- 0.64160 0.64759 0.66619 0.67265 0.68139 Alpha virt. eigenvalues -- 0.69328 0.71291 0.72555 0.72800 0.73131 Alpha virt. eigenvalues -- 0.73623 0.74073 0.75159 0.77167 0.80159 Alpha virt. eigenvalues -- 0.81884 0.83877 0.85550 0.87613 0.89441 Alpha virt. eigenvalues -- 0.90922 0.94175 0.95144 0.96956 0.99439 Alpha virt. eigenvalues -- 1.00889 1.02068 1.05292 1.08407 1.10763 Alpha virt. eigenvalues -- 1.11496 1.13588 1.15253 1.16538 1.17803 Alpha virt. eigenvalues -- 1.20377 1.22522 1.24479 1.24856 1.25805 Alpha virt. eigenvalues -- 1.27884 1.28995 1.31296 1.32350 1.33092 Alpha virt. eigenvalues -- 1.33703 1.37867 1.38980 1.42628 1.45705 Alpha virt. eigenvalues -- 1.46565 1.47758 1.49953 1.51206 1.52147 Alpha virt. eigenvalues -- 1.52552 1.57369 1.58878 1.71965 1.72703 Alpha virt. eigenvalues -- 1.74780 1.77058 1.79310 1.81948 1.83778 Alpha virt. eigenvalues -- 1.85905 1.87356 1.89330 1.91777 1.93884 Alpha virt. eigenvalues -- 1.98421 1.99692 2.05192 2.08506 2.09694 Alpha virt. eigenvalues -- 2.11254 2.15152 2.17776 2.17936 2.21182 Alpha virt. eigenvalues -- 2.21462 2.22892 2.24856 2.27200 2.28873 Alpha virt. eigenvalues -- 2.30019 2.30701 2.31984 2.32470 2.33807 Alpha virt. eigenvalues -- 2.35250 2.35724 2.36702 2.38403 2.40866 Alpha virt. eigenvalues -- 2.41957 2.42194 2.46532 2.47228 2.49512 Alpha virt. eigenvalues -- 2.53207 2.54593 2.65560 2.67780 2.68536 Alpha virt. eigenvalues -- 2.70093 2.70371 2.72652 2.75026 2.78105 Alpha virt. eigenvalues -- 2.79883 2.80831 2.85208 2.87212 2.88025 Alpha virt. eigenvalues -- 2.91153 2.92878 2.95305 3.00562 3.05246 Alpha virt. eigenvalues -- 3.09051 3.19504 3.20252 3.23372 3.24638 Alpha virt. eigenvalues -- 3.26505 3.28695 3.29182 3.30255 3.33407 Alpha virt. eigenvalues -- 3.35100 3.36456 3.39814 3.40315 3.43832 Alpha virt. eigenvalues -- 3.45128 3.47569 3.51561 3.52473 3.54106 Alpha virt. eigenvalues -- 3.57372 3.59069 3.59888 3.61216 3.63002 Alpha virt. eigenvalues -- 3.63682 3.65203 3.67962 3.69419 3.70733 Alpha virt. eigenvalues -- 3.75060 3.76995 3.82164 3.85216 3.90214 Alpha virt. eigenvalues -- 3.92633 3.96627 3.98714 4.04890 4.15721 Alpha virt. eigenvalues -- 4.17230 4.18839 4.19220 4.20582 4.22681 Alpha virt. eigenvalues -- 4.24084 4.25461 4.27304 4.31029 4.36828 Alpha virt. eigenvalues -- 4.43504 4.49822 4.51704 4.56719 23.81403 Alpha virt. eigenvalues -- 23.89102 23.94643 23.95090 23.98348 24.01893 Alpha virt. eigenvalues -- 24.03735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.129393 0.003217 -0.018782 -0.027061 -0.001990 -0.001019 2 C 0.003217 5.155760 0.227709 -0.005142 0.022069 -0.004265 3 C -0.018782 0.227709 5.236775 0.193818 -0.050588 -0.059780 4 C -0.027061 -0.005142 0.193818 5.198238 0.401695 0.435484 5 H -0.001990 0.022069 -0.050588 0.401695 0.577713 -0.029147 6 H -0.001019 -0.004265 -0.059780 0.435484 -0.029147 0.576263 7 H -0.001818 -0.009245 -0.048966 0.431558 -0.030206 -0.034642 8 H -0.023740 -0.047545 0.427006 -0.027799 -0.003667 0.007396 9 H 0.019191 -0.024964 0.386171 -0.028848 -0.007040 -0.005812 10 C 0.097335 0.185221 -0.113418 -0.039818 0.002217 -0.004098 11 H -0.036178 0.003086 -0.026483 -0.000962 -0.000092 0.000115 12 H 0.022086 -0.069136 0.000805 -0.003969 0.000123 0.000410 13 H -0.008712 -0.037169 0.013207 0.002455 0.000016 -0.000090 14 H -0.019195 0.408829 -0.060234 -0.007272 -0.000166 0.004008 15 C 0.299576 -0.068534 -0.031402 -0.001843 0.001570 -0.000931 16 H -0.035454 -0.034776 0.021276 0.002278 0.000033 -0.000021 17 H -0.039590 0.030773 -0.020914 0.001097 -0.000001 -0.000001 18 H -0.050019 0.024153 0.001020 -0.000436 -0.000002 0.000003 19 C 0.151775 0.100898 -0.004746 0.007325 -0.000092 0.000400 20 H -0.005761 -0.047036 0.005538 0.001908 0.000049 0.000022 21 H -0.065525 0.030879 0.001423 -0.000026 -0.000002 -0.000005 22 H -0.042032 -0.004324 -0.002580 -0.000721 0.000005 -0.000018 23 H 0.396759 -0.036457 0.010090 0.000467 0.000022 -0.000022 7 8 9 10 11 12 1 C -0.001818 -0.023740 0.019191 0.097335 -0.036178 0.022086 2 C -0.009245 -0.047545 -0.024964 0.185221 0.003086 -0.069136 3 C -0.048966 0.427006 0.386171 -0.113418 -0.026483 0.000805 4 C 0.431558 -0.027799 -0.028848 -0.039818 -0.000962 -0.003969 5 H -0.030206 -0.003667 -0.007040 0.002217 -0.000092 0.000123 6 H -0.034642 0.007396 -0.005812 -0.004098 0.000115 0.000410 7 H 0.580497 -0.008178 0.008179 -0.002280 0.000228 -0.000986 8 H -0.008178 0.599850 -0.039666 -0.007466 0.004116 -0.000045 9 H 0.008179 -0.039666 0.616832 0.013038 -0.000116 -0.000168 10 C -0.002280 -0.007466 0.013038 5.321852 0.419424 0.420465 11 H 0.000228 0.004116 -0.000116 0.419424 0.568236 -0.032426 12 H -0.000986 -0.000045 -0.000168 0.420465 -0.032426 0.576023 13 H -0.000036 -0.000096 -0.000384 0.408881 -0.032688 -0.028054 14 H -0.000007 0.008718 -0.006039 -0.032542 0.008403 -0.008172 15 C -0.000163 0.011575 -0.016830 -0.006070 0.004938 0.001725 16 H 0.000010 -0.003835 -0.000425 -0.004556 0.000219 -0.000013 17 H 0.000006 -0.000172 0.000184 -0.002628 -0.001140 -0.000020 18 H -0.000002 0.000205 -0.000156 0.002153 -0.000075 0.000027 19 C -0.000607 0.002695 -0.008180 -0.081133 0.000422 0.000244 20 H -0.000007 0.000089 0.000505 0.002812 0.000026 0.000007 21 H 0.000001 -0.000031 -0.000089 -0.000922 0.000007 0.000020 22 H 0.000007 0.000019 -0.000008 -0.001217 0.000011 -0.000030 23 H -0.000017 -0.000320 -0.000196 -0.010805 -0.000068 0.000078 13 14 15 16 17 18 1 C -0.008712 -0.019195 0.299576 -0.035454 -0.039590 -0.050019 2 C -0.037169 0.408829 -0.068534 -0.034776 0.030773 0.024153 3 C 0.013207 -0.060234 -0.031402 0.021276 -0.020914 0.001020 4 C 0.002455 -0.007272 -0.001843 0.002278 0.001097 -0.000436 5 H 0.000016 -0.000166 0.001570 0.000033 -0.000001 -0.000002 6 H -0.000090 0.004008 -0.000931 -0.000021 -0.000001 0.000003 7 H -0.000036 -0.000007 -0.000163 0.000010 0.000006 -0.000002 8 H -0.000096 0.008718 0.011575 -0.003835 -0.000172 0.000205 9 H -0.000384 -0.006039 -0.016830 -0.000425 0.000184 -0.000156 10 C 0.408881 -0.032542 -0.006070 -0.004556 -0.002628 0.002153 11 H -0.032688 0.008403 0.004938 0.000219 -0.001140 -0.000075 12 H -0.028054 -0.008172 0.001725 -0.000013 -0.000020 0.000027 13 H 0.571628 -0.004757 -0.005436 0.000065 -0.000049 -0.000084 14 H -0.004757 0.652913 0.013073 -0.000326 -0.000262 -0.000200 15 C -0.005436 0.013073 5.279284 0.431271 0.396658 0.411530 16 H 0.000065 -0.000326 0.431271 0.563813 -0.032712 -0.031662 17 H -0.000049 -0.000262 0.396658 -0.032712 0.573288 -0.028143 18 H -0.000084 -0.000200 0.411530 -0.031662 -0.028143 0.571935 19 C 0.000263 -0.016703 -0.178088 -0.010766 0.012705 -0.014063 20 H 0.000010 0.000070 -0.020510 0.004513 -0.000173 -0.000254 21 H -0.000037 0.000036 -0.007330 -0.000085 -0.000011 0.003285 22 H 0.000092 0.003609 0.016083 -0.000142 -0.000470 0.000097 23 H 0.003850 -0.007426 -0.038815 0.008392 -0.006109 -0.007423 19 20 21 22 23 1 C 0.151775 -0.005761 -0.065525 -0.042032 0.396759 2 C 0.100898 -0.047036 0.030879 -0.004324 -0.036457 3 C -0.004746 0.005538 0.001423 -0.002580 0.010090 4 C 0.007325 0.001908 -0.000026 -0.000721 0.000467 5 H -0.000092 0.000049 -0.000002 0.000005 0.000022 6 H 0.000400 0.000022 -0.000005 -0.000018 -0.000022 7 H -0.000607 -0.000007 0.000001 0.000007 -0.000017 8 H 0.002695 0.000089 -0.000031 0.000019 -0.000320 9 H -0.008180 0.000505 -0.000089 -0.000008 -0.000196 10 C -0.081133 0.002812 -0.000922 -0.001217 -0.010805 11 H 0.000422 0.000026 0.000007 0.000011 -0.000068 12 H 0.000244 0.000007 0.000020 -0.000030 0.000078 13 H 0.000263 0.000010 -0.000037 0.000092 0.003850 14 H -0.016703 0.000070 0.000036 0.003609 -0.007426 15 C -0.178088 -0.020510 -0.007330 0.016083 -0.038815 16 H -0.010766 0.004513 -0.000085 -0.000142 0.008392 17 H 0.012705 -0.000173 -0.000011 -0.000470 -0.006109 18 H -0.014063 -0.000254 0.003285 0.000097 -0.007423 19 C 5.347678 0.424472 0.412750 0.407290 -0.032624 20 H 0.424472 0.571061 -0.032161 -0.033255 0.009007 21 H 0.412750 -0.032161 0.573916 -0.027226 -0.007839 22 H 0.407290 -0.033255 -0.027226 0.574331 -0.005978 23 H -0.032624 0.009007 -0.007839 -0.005978 0.661505 Mulliken charges: 1 1 C 0.257543 2 C 0.196001 3 C -0.086944 4 C -0.532427 5 H 0.117482 6 H 0.115751 7 H 0.116676 8 H 0.100889 9 H 0.094820 10 C -0.566446 11 H 0.120997 12 H 0.121005 13 H 0.117126 14 H 0.063643 15 C -0.491329 16 H 0.122903 17 H 0.117686 18 H 0.118111 19 C -0.521914 20 H 0.119070 21 H 0.118974 22 H 0.116455 23 H 0.063929 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321472 2 C 0.259644 3 C 0.108765 4 C -0.182518 10 C -0.207318 15 C -0.132630 19 C -0.167415 Electronic spatial extent (au): = 1033.9055 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0348 Y= 0.0029 Z= -0.0670 Tot= 0.0755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1158 YY= -49.9766 ZZ= -49.3665 XY= -0.3069 XZ= 0.3324 YZ= -0.1657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2961 YY= -0.1570 ZZ= 0.4531 XY= -0.3069 XZ= 0.3324 YZ= -0.1657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.1584 YYY= -0.7443 ZZZ= -1.5611 XYY= 0.8447 XXY= 1.5827 XXZ= -0.4788 XZZ= 1.3923 YZZ= -0.4075 YYZ= 0.9974 XYZ= 0.8158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -867.2377 YYYY= -396.9041 ZZZZ= -238.1879 XXXY= 2.0067 XXXZ= 1.6963 YYYX= -5.8784 YYYZ= -1.7231 ZZZX= 3.0762 ZZZY= 0.0294 XXYY= -212.9871 XXZZ= -186.4511 YYZZ= -102.4872 XXYZ= -2.9691 YYXZ= 1.3044 ZZXY= -1.7156 N-N= 3.328974537711D+02 E-N=-1.304630219142D+03 KE= 2.745955783223D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006119219 0.002940810 -0.009116463 2 6 -0.006844118 0.002852058 0.004000077 3 6 0.009108400 0.002098258 -0.001989240 4 6 0.002165343 0.000022436 0.011056069 5 1 -0.012460085 -0.000693490 -0.004517208 6 1 0.005562331 -0.010882746 -0.002387574 7 1 0.004938316 0.010529839 -0.006208408 8 1 -0.005404447 0.011155552 0.001103495 9 1 -0.006552917 -0.010046036 0.003509492 10 6 -0.007753052 -0.007397872 0.006113289 11 1 -0.005617062 0.010416971 0.001687154 12 1 0.003349947 -0.001469412 -0.012700883 13 1 0.011900591 0.000645034 0.004091015 14 1 0.006054661 -0.008715990 -0.003944040 15 6 0.003993873 -0.010112654 -0.005230964 16 1 -0.012208977 -0.001167051 -0.002188945 17 1 0.004825515 0.010990658 -0.004021544 18 1 0.000927953 0.000909677 0.012851603 19 6 0.002317589 0.009982987 -0.004573141 20 1 -0.011706219 -0.001599640 -0.001747071 21 1 0.001694035 -0.001037961 0.012707739 22 1 0.006653097 -0.009638379 -0.004172111 23 1 0.011174443 0.000216950 0.005677661 ------------------------------------------------------------------- Cartesian Forces: Max 0.012851603 RMS 0.006983335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013268079 RMS 0.004668013 Search for a local minimum. Step number 1 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00263 Eigenvalues --- 0.00292 0.03104 0.03130 0.03354 0.04581 Eigenvalues --- 0.04639 0.04741 0.04957 0.05056 0.05257 Eigenvalues --- 0.05263 0.05274 0.05332 0.05341 0.05405 Eigenvalues --- 0.05439 0.05482 0.08474 0.12313 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16960 0.17015 0.17482 0.17643 Eigenvalues --- 0.21953 0.27574 0.28281 0.28419 0.28472 Eigenvalues --- 0.28695 0.28889 0.31730 0.31810 0.32071 Eigenvalues --- 0.32086 0.32122 0.32128 0.32140 0.32151 Eigenvalues --- 0.32156 0.32168 0.32241 0.32242 0.32267 Eigenvalues --- 0.32268 0.32269 0.32298 RFO step: Lambda=-8.22635187D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02453544 RMS(Int)= 0.00019312 Iteration 2 RMS(Cart)= 0.00028965 RMS(Int)= 0.00003144 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93078 -0.00018 0.00000 -0.00065 -0.00065 2.93013 R2 2.90643 -0.00231 0.00000 -0.00781 -0.00781 2.89862 R3 2.91118 -0.00317 0.00000 -0.01082 -0.01082 2.90036 R4 2.11340 -0.01232 0.00000 -0.03783 -0.03783 2.07557 R5 2.91528 -0.00220 0.00000 -0.00755 -0.00755 2.90773 R6 2.91231 -0.00298 0.00000 -0.01020 -0.01020 2.90211 R7 2.11193 -0.01123 0.00000 -0.03441 -0.03441 2.07752 R8 2.90235 -0.00220 0.00000 -0.00740 -0.00740 2.89495 R9 2.10714 -0.01239 0.00000 -0.03766 -0.03766 2.06948 R10 2.10611 -0.01229 0.00000 -0.03731 -0.03731 2.06880 R11 2.10687 -0.01327 0.00000 -0.04032 -0.04032 2.06655 R12 2.10569 -0.01244 0.00000 -0.03772 -0.03772 2.06797 R13 2.10406 -0.01313 0.00000 -0.03971 -0.03971 2.06435 R14 2.10354 -0.01195 0.00000 -0.03611 -0.03611 2.06743 R15 2.10404 -0.01316 0.00000 -0.03980 -0.03980 2.06424 R16 2.10538 -0.01252 0.00000 -0.03794 -0.03794 2.06744 R17 2.10359 -0.01245 0.00000 -0.03764 -0.03764 2.06595 R18 2.10356 -0.01263 0.00000 -0.03815 -0.03815 2.06540 R19 2.10588 -0.01289 0.00000 -0.03910 -0.03910 2.06678 R20 2.10302 -0.01194 0.00000 -0.03604 -0.03604 2.06698 R21 2.10621 -0.01284 0.00000 -0.03897 -0.03897 2.06724 R22 2.10560 -0.01242 0.00000 -0.03766 -0.03766 2.06794 A1 1.98770 0.00077 0.00000 0.00576 0.00571 1.99341 A2 1.96212 -0.00072 0.00000 -0.00026 -0.00034 1.96178 A3 1.86991 -0.00109 0.00000 -0.02122 -0.02121 1.84870 A4 1.91620 0.00054 0.00000 0.01010 0.01005 1.92625 A5 1.87133 -0.00040 0.00000 -0.00501 -0.00508 1.86626 A6 1.84827 0.00086 0.00000 0.00969 0.00968 1.85794 A7 1.98201 0.00018 0.00000 0.00322 0.00310 1.98511 A8 1.93764 0.00021 0.00000 0.00723 0.00717 1.94481 A9 1.86089 -0.00062 0.00000 -0.01337 -0.01341 1.84748 A10 1.94123 0.00033 0.00000 0.00803 0.00797 1.94920 A11 1.87635 -0.00064 0.00000 -0.01304 -0.01307 1.86328 A12 1.85849 0.00048 0.00000 0.00633 0.00640 1.86489 A13 1.98777 0.00131 0.00000 0.00903 0.00900 1.99678 A14 1.91907 -0.00088 0.00000 -0.00846 -0.00851 1.91056 A15 1.91322 -0.00095 0.00000 -0.00560 -0.00574 1.90748 A16 1.89790 0.00019 0.00000 0.00454 0.00458 1.90248 A17 1.87387 0.00075 0.00000 0.01242 0.01242 1.88629 A18 1.86778 -0.00048 0.00000 -0.01282 -0.01291 1.85487 A19 1.93454 -0.00008 0.00000 0.00107 0.00105 1.93560 A20 1.94167 0.00021 0.00000 -0.00060 -0.00059 1.94107 A21 1.95440 0.00094 0.00000 0.00588 0.00587 1.96027 A22 1.87659 -0.00015 0.00000 -0.00151 -0.00151 1.87509 A23 1.86462 -0.00000 0.00000 0.00348 0.00346 1.86808 A24 1.88846 -0.00098 0.00000 -0.00866 -0.00865 1.87981 A25 1.95007 0.00055 0.00000 0.00116 0.00115 1.95122 A26 1.95127 -0.00030 0.00000 -0.00003 -0.00003 1.95124 A27 1.94743 -0.00142 0.00000 -0.00812 -0.00812 1.93931 A28 1.87446 -0.00022 0.00000 -0.00197 -0.00197 1.87249 A29 1.88191 0.00007 0.00000 -0.00285 -0.00287 1.87904 A30 1.85389 0.00142 0.00000 0.01242 0.01243 1.86632 A31 1.94960 0.00007 0.00000 -0.00054 -0.00054 1.94906 A32 1.95371 0.00105 0.00000 0.00698 0.00698 1.96069 A33 1.93616 -0.00134 0.00000 -0.00775 -0.00775 1.92841 A34 1.88678 -0.00067 0.00000 -0.00439 -0.00439 1.88239 A35 1.86778 0.00050 0.00000 0.00154 0.00153 1.86931 A36 1.86554 0.00040 0.00000 0.00418 0.00420 1.86974 A37 1.95626 0.00017 0.00000 0.00003 0.00003 1.95629 A38 1.93765 -0.00083 0.00000 -0.00399 -0.00399 1.93366 A39 1.94654 -0.00006 0.00000 -0.00027 -0.00027 1.94627 A40 1.86623 0.00033 0.00000 0.00184 0.00184 1.86807 A41 1.88350 -0.00027 0.00000 -0.00328 -0.00328 1.88022 A42 1.86940 0.00070 0.00000 0.00603 0.00603 1.87543 D1 0.97176 0.00122 0.00000 0.03435 0.03434 1.00610 D2 -1.23090 0.00046 0.00000 0.01501 0.01499 -1.21592 D3 3.03487 0.00013 0.00000 0.01137 0.01138 3.04625 D4 -1.22182 0.00045 0.00000 0.01597 0.01599 -1.20583 D5 2.85870 -0.00032 0.00000 -0.00337 -0.00336 2.85533 D6 0.84129 -0.00064 0.00000 -0.00701 -0.00697 0.83432 D7 3.03795 0.00045 0.00000 0.01730 0.01729 3.05524 D8 0.83528 -0.00031 0.00000 -0.00204 -0.00206 0.83322 D9 -1.18213 -0.00064 0.00000 -0.00567 -0.00567 -1.18780 D10 -1.15532 -0.00052 0.00000 -0.01801 -0.01803 -1.17334 D11 0.96338 -0.00058 0.00000 -0.01909 -0.01911 0.94427 D12 3.04557 -0.00029 0.00000 -0.01440 -0.01443 3.03114 D13 1.06233 -0.00043 0.00000 -0.00549 -0.00545 1.05688 D14 -3.10216 -0.00049 0.00000 -0.00657 -0.00653 -3.10869 D15 -1.01997 -0.00020 0.00000 -0.00188 -0.00186 -1.02182 D16 3.06250 0.00065 0.00000 0.00833 0.00831 3.07081 D17 -1.10199 0.00058 0.00000 0.00724 0.00723 -1.09476 D18 0.98020 0.00087 0.00000 0.01193 0.01191 0.99211 D19 1.19076 0.00057 0.00000 0.00678 0.00680 1.19756 D20 -3.00664 0.00054 0.00000 0.00641 0.00643 -3.00021 D21 -0.92332 0.00084 0.00000 0.01118 0.01120 -0.91213 D22 -1.04117 -0.00034 0.00000 -0.00879 -0.00877 -1.04994 D23 1.04462 -0.00036 0.00000 -0.00916 -0.00914 1.03547 D24 3.12793 -0.00007 0.00000 -0.00440 -0.00438 3.12356 D25 -3.05603 -0.00059 0.00000 -0.01302 -0.01306 -3.06909 D26 -0.97024 -0.00062 0.00000 -0.01339 -0.01343 -0.98367 D27 1.11307 -0.00032 0.00000 -0.00863 -0.00866 1.10441 D28 2.95431 -0.00055 0.00000 -0.02607 -0.02607 2.92823 D29 -1.19395 -0.00004 0.00000 -0.02013 -0.02017 -1.21412 D30 0.85478 -0.00170 0.00000 -0.04404 -0.04399 0.81079 D31 -1.12811 0.00015 0.00000 -0.00712 -0.00710 -1.13521 D32 1.00682 0.00066 0.00000 -0.00117 -0.00120 1.00562 D33 3.05554 -0.00100 0.00000 -0.02508 -0.02502 3.03052 D34 0.90015 0.00053 0.00000 -0.00282 -0.00285 0.89730 D35 3.03507 0.00105 0.00000 0.00312 0.00306 3.03813 D36 -1.19938 -0.00062 0.00000 -0.02079 -0.02076 -1.22015 D37 1.24388 0.00013 0.00000 -0.00108 -0.00106 1.24282 D38 -2.93785 0.00002 0.00000 -0.00282 -0.00280 -2.94066 D39 -0.86446 0.00065 0.00000 0.00745 0.00746 -0.85700 D40 -0.98122 -0.00054 0.00000 -0.01730 -0.01731 -0.99853 D41 1.12024 -0.00065 0.00000 -0.01905 -0.01906 1.10118 D42 -3.08955 -0.00001 0.00000 -0.00877 -0.00879 -3.09834 D43 -3.02041 -0.00023 0.00000 -0.00966 -0.00965 -3.03007 D44 -0.91896 -0.00034 0.00000 -0.01140 -0.01140 -0.93035 D45 1.15444 0.00029 0.00000 -0.00112 -0.00113 1.15331 D46 -3.04843 0.00009 0.00000 -0.00401 -0.00403 -3.05245 D47 -0.96134 -0.00002 0.00000 -0.00559 -0.00561 -0.96695 D48 1.15437 -0.00048 0.00000 -0.01303 -0.01306 1.14132 D49 1.08823 0.00018 0.00000 -0.00270 -0.00271 1.08552 D50 -3.10786 0.00007 0.00000 -0.00428 -0.00430 -3.11216 D51 -0.99216 -0.00038 0.00000 -0.01172 -0.01174 -1.00389 D52 -0.92693 0.00025 0.00000 0.00350 0.00354 -0.92338 D53 1.16016 0.00015 0.00000 0.00192 0.00196 1.16212 D54 -3.00732 -0.00031 0.00000 -0.00551 -0.00548 -3.01280 Item Value Threshold Converged? Maximum Force 0.013268 0.000450 NO RMS Force 0.004668 0.000300 NO Maximum Displacement 0.097804 0.001800 NO RMS Displacement 0.024494 0.001200 NO Predicted change in Energy=-4.259442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010131 -0.002131 0.000208 2 6 0 0.004046 -0.016637 1.550688 3 6 0 1.409933 0.000679 2.175819 4 6 0 1.429783 0.282458 3.681494 5 1 0 2.456175 0.371026 4.048339 6 1 0 0.915832 1.219748 3.915777 7 1 0 0.951174 -0.512096 4.258528 8 1 0 1.905710 -0.957107 1.985698 9 1 0 2.017147 0.764377 1.679273 10 6 0 -0.845877 -1.172895 2.097649 11 1 0 -0.366059 -2.142427 1.934265 12 1 0 -1.021675 -1.074557 3.171266 13 1 0 -1.827479 -1.202893 1.615478 14 1 0 -0.490923 0.915735 1.857797 15 6 0 0.780575 -1.165501 -0.636806 16 1 0 1.853490 -1.095670 -0.438875 17 1 0 0.436093 -2.138364 -0.277030 18 1 0 0.652850 -1.160100 -1.723004 19 6 0 0.497013 1.336938 -0.570293 20 1 0 1.561244 1.502623 -0.379618 21 1 0 0.356649 1.371046 -1.654652 22 1 0 -0.053540 2.179813 -0.141380 23 1 0 -1.039304 -0.107656 -0.306234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550560 0.000000 3 C 2.587033 1.538703 0.000000 4 C 3.955790 2.581186 1.531943 0.000000 5 H 4.744444 3.521574 2.176721 1.093573 0.000000 6 H 4.200591 2.820221 2.181219 1.094324 1.763678 7 H 4.390777 2.911173 2.193417 1.092407 1.757587 8 H 2.906436 2.165651 1.095123 2.153777 2.514248 9 H 2.726702 2.163121 1.094761 2.141526 2.441301 10 C 2.550039 1.535731 2.544025 3.131333 4.134300 11 H 2.909118 2.191596 2.793815 3.486822 4.330331 12 H 3.502903 2.190336 2.838972 2.848064 3.867093 13 H 2.725388 2.183091 3.499058 4.133334 5.171628 14 H 2.131706 1.099376 2.133475 2.723237 3.712219 15 C 1.533884 2.589984 3.109169 4.600628 5.207604 16 H 2.187828 2.922861 2.869730 4.365341 4.759151 17 H 2.195859 2.833539 3.397108 4.745283 5.393199 18 H 2.173347 3.527820 4.137802 5.647407 6.237366 19 C 1.534807 2.563931 3.187498 4.478804 5.109117 20 H 2.194197 2.908453 2.967994 4.242489 4.657062 21 H 2.178130 3.510583 4.202359 5.550774 6.158909 22 H 2.187460 2.773229 3.501398 4.518248 5.208083 23 H 1.098342 2.131905 3.488708 4.706437 5.604446 6 7 8 9 10 6 H 0.000000 7 H 1.765789 0.000000 8 H 3.073070 2.504982 0.000000 9 H 2.534208 3.068915 1.752091 0.000000 10 C 3.483382 2.887117 2.762305 3.482092 0.000000 11 H 4.107780 3.129742 2.562921 3.767519 1.094034 12 H 3.093875 2.321774 3.160530 3.852552 1.092350 13 H 4.322768 3.896643 3.759545 4.319186 1.094044 14 H 2.511307 3.143541 3.044297 2.518967 2.132111 15 C 5.141373 4.941694 2.861273 3.258491 3.181610 16 H 5.020294 4.818748 2.429090 2.823669 3.704929 17 H 5.393208 4.845755 2.945349 3.840932 2.866126 18 H 6.126066 6.023922 3.919864 4.140097 4.104112 19 C 4.507102 5.190637 3.712164 2.774740 3.901350 20 H 4.352815 5.093494 3.429817 2.234253 4.369151 21 H 5.600469 6.234211 4.590428 3.773639 4.690146 22 H 4.280412 5.254999 4.266543 3.099351 4.108735 23 H 4.838381 4.996261 3.827221 3.747608 2.636437 11 12 13 14 15 11 H 0.000000 12 H 1.760781 0.000000 13 H 1.766380 1.756777 0.000000 14 H 3.061665 2.442982 2.516682 0.000000 15 C 2.979859 4.213999 3.446176 3.488738 0.000000 16 H 3.413780 4.615207 4.216800 3.849250 1.093252 17 H 2.352295 3.891981 3.095231 3.839840 1.092963 18 H 3.921577 5.173513 4.159246 4.294118 1.093695 19 C 4.373064 4.703295 4.078187 2.655005 2.519332 20 H 4.728101 5.091375 4.773224 3.092225 2.791859 21 H 5.074163 5.583031 4.699929 3.641838 2.765826 22 H 4.804970 4.743610 4.204297 2.405391 3.483148 23 H 3.100546 3.609461 2.348136 2.455826 2.130792 16 17 18 19 20 16 H 0.000000 17 H 1.767037 0.000000 18 H 1.759169 1.759212 0.000000 19 C 2.788348 3.488186 2.754674 0.000000 20 H 2.615348 3.812254 3.117685 1.093799 0.000000 21 H 3.131028 3.770957 2.549334 1.093937 1.758998 22 H 3.801849 4.347965 3.762385 1.094309 1.767164 23 H 3.059743 2.510264 2.445049 2.125288 3.059613 21 22 23 21 H 0.000000 22 H 1.764186 0.000000 23 H 2.439974 2.496281 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.250889 0.131976 -0.286902 2 6 0 0.284394 0.231312 -0.479966 3 6 0 1.091340 -0.593688 0.537787 4 6 0 2.575756 -0.748606 0.192300 5 1 0 3.073643 -1.416306 0.900951 6 1 0 2.707390 -1.174264 -0.807216 7 1 0 3.109851 0.203910 0.220729 8 1 0 1.001698 -0.138367 1.529725 9 1 0 0.655232 -1.594542 0.619046 10 6 0 0.751116 1.693793 -0.522280 11 1 0 0.686212 2.169524 0.460766 12 1 0 1.787571 1.779305 -0.856461 13 1 0 0.143041 2.281615 -1.216286 14 1 0 0.490866 -0.197885 -1.470817 15 6 0 -1.739416 0.561862 1.102105 16 1 0 -1.401958 -0.128029 1.880162 17 1 0 -1.396523 1.564133 1.371264 18 1 0 -2.832494 0.575407 1.136240 19 6 0 -1.795723 -1.259308 -0.637782 20 1 0 -1.469841 -2.020798 0.076592 21 1 0 -2.889639 -1.260952 -0.631138 22 1 0 -1.473054 -1.577128 -1.633968 23 1 0 -1.691468 0.830325 -1.011163 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3645027 1.6550825 1.4226975 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5475654141 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.06D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 0.004528 0.002387 -0.004282 Ang= 0.76 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -276.479326403 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000709695 0.000760136 -0.002052202 2 6 -0.001403672 0.000315070 0.001684356 3 6 0.001163665 0.000536271 0.000200561 4 6 0.000432960 -0.000031278 0.000902001 5 1 -0.000324795 -0.000016356 -0.000439419 6 1 -0.000009371 -0.000183344 -0.000148425 7 1 -0.000326329 0.000233227 -0.000418890 8 1 0.000141912 0.000026544 -0.000153647 9 1 -0.000280293 -0.000615832 -0.000094202 10 6 -0.000980484 -0.000782061 0.000499546 11 1 0.000017534 0.000273918 -0.000246002 12 1 0.000735529 0.000157603 -0.000334725 13 1 0.000533115 0.000187298 -0.000207452 14 1 -0.000006243 -0.000355931 -0.000449441 15 6 0.000501158 -0.001417602 -0.000607128 16 1 -0.000069613 0.000031878 0.000244058 17 1 0.000082244 0.000573404 0.000267719 18 1 -0.000114463 0.000358402 0.000338199 19 6 0.000346299 0.001095035 -0.000434360 20 1 -0.000339505 -0.000197737 0.000172390 21 1 0.000059281 -0.000378916 0.000395689 22 1 0.000162393 -0.000588142 0.000095472 23 1 0.000388376 0.000018412 0.000785902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052202 RMS 0.000588742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799001 RMS 0.000268916 Search for a local minimum. Step number 2 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.31D-03 DEPred=-4.26D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 5.0454D-01 5.6585D-01 Trust test= 1.01D+00 RLast= 1.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.00263 Eigenvalues --- 0.00292 0.03022 0.03066 0.03283 0.04672 Eigenvalues --- 0.04718 0.04720 0.04927 0.04984 0.05246 Eigenvalues --- 0.05271 0.05284 0.05304 0.05365 0.05420 Eigenvalues --- 0.05462 0.05474 0.08576 0.12394 0.15905 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16039 0.17172 0.17237 0.17644 0.17772 Eigenvalues --- 0.21947 0.27528 0.28265 0.28419 0.28476 Eigenvalues --- 0.28701 0.28889 0.31520 0.31789 0.31945 Eigenvalues --- 0.32094 0.32112 0.32125 0.32142 0.32147 Eigenvalues --- 0.32164 0.32184 0.32229 0.32245 0.32260 Eigenvalues --- 0.32269 0.32294 0.32603 RFO step: Lambda=-1.15739904D-04 EMin= 2.29857384D-03 Quartic linear search produced a step of 0.03035. Iteration 1 RMS(Cart)= 0.02170367 RMS(Int)= 0.00025498 Iteration 2 RMS(Cart)= 0.00029485 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93013 0.00080 -0.00002 0.00300 0.00298 2.93311 R2 2.89862 0.00045 -0.00024 0.00180 0.00156 2.90018 R3 2.90036 -0.00008 -0.00033 0.00000 -0.00032 2.90004 R4 2.07557 -0.00059 -0.00115 -0.00096 -0.00211 2.07346 R5 2.90773 0.00067 -0.00023 0.00262 0.00239 2.91012 R6 2.90211 -0.00015 -0.00031 -0.00028 -0.00059 2.90152 R7 2.07752 -0.00042 -0.00104 -0.00050 -0.00154 2.07597 R8 2.89495 -0.00011 -0.00022 -0.00019 -0.00041 2.89454 R9 2.06948 0.00007 -0.00114 0.00117 0.00003 2.06951 R10 2.06880 -0.00054 -0.00113 -0.00079 -0.00192 2.06687 R11 2.06655 -0.00045 -0.00122 -0.00043 -0.00166 2.06490 R12 2.06797 -0.00018 -0.00114 0.00037 -0.00078 2.06720 R13 2.06435 -0.00025 -0.00121 0.00021 -0.00099 2.06336 R14 2.06743 -0.00020 -0.00110 0.00028 -0.00082 2.06661 R15 2.06424 -0.00043 -0.00121 -0.00037 -0.00158 2.06266 R16 2.06744 -0.00039 -0.00115 -0.00029 -0.00144 2.06600 R17 2.06595 -0.00002 -0.00114 0.00088 -0.00026 2.06569 R18 2.06540 -0.00045 -0.00116 -0.00046 -0.00162 2.06379 R19 2.06678 -0.00032 -0.00119 -0.00004 -0.00122 2.06556 R20 2.06698 -0.00033 -0.00109 -0.00014 -0.00123 2.06575 R21 2.06724 -0.00041 -0.00118 -0.00033 -0.00151 2.06573 R22 2.06794 -0.00050 -0.00114 -0.00064 -0.00179 2.06616 A1 1.99341 -0.00044 0.00017 -0.00466 -0.00449 1.98892 A2 1.96178 0.00010 -0.00001 -0.00066 -0.00067 1.96111 A3 1.84870 -0.00014 -0.00064 -0.00279 -0.00343 1.84527 A4 1.92625 0.00021 0.00031 0.00091 0.00120 1.92745 A5 1.86626 0.00019 -0.00015 0.00345 0.00328 1.86954 A6 1.85794 0.00010 0.00029 0.00455 0.00483 1.86278 A7 1.98511 -0.00034 0.00009 -0.00426 -0.00418 1.98093 A8 1.94481 0.00012 0.00022 -0.00147 -0.00126 1.94355 A9 1.84748 -0.00003 -0.00041 0.00036 -0.00004 1.84744 A10 1.94920 0.00004 0.00024 -0.00128 -0.00106 1.94815 A11 1.86328 0.00019 -0.00040 0.00409 0.00370 1.86697 A12 1.86489 0.00006 0.00019 0.00351 0.00371 1.86859 A13 1.99678 -0.00046 0.00027 -0.00206 -0.00179 1.99499 A14 1.91056 0.00008 -0.00026 -0.00034 -0.00060 1.90995 A15 1.90748 0.00004 -0.00017 0.00018 -0.00000 1.90748 A16 1.90248 0.00022 0.00014 0.00114 0.00128 1.90376 A17 1.88629 0.00034 0.00038 0.00286 0.00324 1.88953 A18 1.85487 -0.00020 -0.00039 -0.00175 -0.00215 1.85272 A19 1.93560 -0.00026 0.00003 -0.00088 -0.00085 1.93475 A20 1.94107 -0.00010 -0.00002 -0.00127 -0.00129 1.93978 A21 1.96027 -0.00034 0.00018 -0.00248 -0.00231 1.95797 A22 1.87509 0.00021 -0.00005 0.00168 0.00164 1.87672 A23 1.86808 0.00045 0.00010 0.00402 0.00413 1.87221 A24 1.87981 0.00008 -0.00026 -0.00071 -0.00098 1.87883 A25 1.95122 -0.00022 0.00003 -0.00240 -0.00237 1.94885 A26 1.95124 -0.00055 -0.00000 -0.00309 -0.00309 1.94815 A27 1.93931 -0.00035 -0.00025 -0.00153 -0.00178 1.93753 A28 1.87249 0.00033 -0.00006 0.00125 0.00118 1.87368 A29 1.87904 0.00021 -0.00009 0.00058 0.00049 1.87953 A30 1.86632 0.00066 0.00038 0.00573 0.00611 1.87243 A31 1.94906 -0.00010 -0.00002 -0.00101 -0.00103 1.94803 A32 1.96069 -0.00041 0.00021 -0.00318 -0.00297 1.95772 A33 1.92841 -0.00036 -0.00024 -0.00140 -0.00164 1.92678 A34 1.88239 0.00015 -0.00013 -0.00022 -0.00036 1.88203 A35 1.86931 0.00030 0.00005 0.00254 0.00259 1.87190 A36 1.86974 0.00049 0.00013 0.00374 0.00387 1.87361 A37 1.95629 -0.00022 0.00000 -0.00179 -0.00179 1.95450 A38 1.93366 -0.00031 -0.00012 -0.00147 -0.00159 1.93207 A39 1.94627 -0.00035 -0.00001 -0.00229 -0.00230 1.94397 A40 1.86807 0.00029 0.00006 0.00189 0.00194 1.87002 A41 1.88022 0.00023 -0.00010 0.00076 0.00066 1.88087 A42 1.87543 0.00043 0.00018 0.00332 0.00350 1.87893 D1 1.00610 0.00004 0.00104 0.01651 0.01755 1.02365 D2 -1.21592 0.00017 0.00045 0.02305 0.02350 -1.19242 D3 3.04625 0.00006 0.00035 0.01941 0.01976 3.06601 D4 -1.20583 0.00003 0.00049 0.01978 0.02027 -1.18557 D5 2.85533 0.00016 -0.00010 0.02632 0.02621 2.88155 D6 0.83432 0.00005 -0.00021 0.02269 0.02248 0.85680 D7 3.05524 -0.00006 0.00052 0.01634 0.01687 3.07211 D8 0.83322 0.00007 -0.00006 0.02288 0.02282 0.85604 D9 -1.18780 -0.00004 -0.00017 0.01925 0.01908 -1.16872 D10 -1.17334 -0.00000 -0.00055 0.00334 0.00278 -1.17056 D11 0.94427 -0.00017 -0.00058 0.00004 -0.00054 0.94373 D12 3.03114 -0.00008 -0.00044 0.00172 0.00128 3.03242 D13 1.05688 -0.00004 -0.00017 -0.00060 -0.00077 1.05611 D14 -3.10869 -0.00021 -0.00020 -0.00390 -0.00410 -3.11279 D15 -1.02182 -0.00012 -0.00006 -0.00222 -0.00228 -1.02410 D16 3.07081 0.00029 0.00025 0.00716 0.00742 3.07823 D17 -1.09476 0.00012 0.00022 0.00387 0.00409 -1.09067 D18 0.99211 0.00022 0.00036 0.00555 0.00591 0.99802 D19 1.19756 -0.00016 0.00021 -0.01466 -0.01445 1.18310 D20 -3.00021 -0.00015 0.00020 -0.01445 -0.01426 -3.01447 D21 -0.91213 -0.00006 0.00034 -0.01277 -0.01243 -0.92456 D22 -1.04994 0.00017 -0.00027 -0.00859 -0.00885 -1.05879 D23 1.03547 0.00018 -0.00028 -0.00838 -0.00865 1.02682 D24 3.12356 0.00028 -0.00013 -0.00669 -0.00682 3.11673 D25 -3.06909 -0.00022 -0.00040 -0.01564 -0.01604 -3.08513 D26 -0.98367 -0.00021 -0.00041 -0.01544 -0.01585 -0.99952 D27 1.10441 -0.00011 -0.00026 -0.01375 -0.01402 1.09039 D28 2.92823 -0.00002 -0.00079 -0.01645 -0.01724 2.91099 D29 -1.21412 -0.00000 -0.00061 -0.01668 -0.01730 -1.23141 D30 0.81079 -0.00017 -0.00134 -0.01887 -0.02021 0.79058 D31 -1.13521 -0.00011 -0.00022 -0.02311 -0.02332 -1.15853 D32 1.00562 -0.00009 -0.00004 -0.02334 -0.02337 0.98224 D33 3.03052 -0.00026 -0.00076 -0.02553 -0.02629 3.00423 D34 0.89730 0.00009 -0.00009 -0.01714 -0.01723 0.88007 D35 3.03813 0.00010 0.00009 -0.01737 -0.01728 3.02085 D36 -1.22015 -0.00006 -0.00063 -0.01957 -0.02019 -1.24034 D37 1.24282 -0.00022 -0.00003 -0.03969 -0.03973 1.20309 D38 -2.94066 -0.00034 -0.00009 -0.04191 -0.04200 -2.98265 D39 -0.85700 -0.00010 0.00023 -0.03775 -0.03752 -0.89452 D40 -0.99853 0.00011 -0.00053 -0.03169 -0.03221 -1.03074 D41 1.10118 -0.00000 -0.00058 -0.03391 -0.03448 1.06670 D42 -3.09834 0.00023 -0.00027 -0.02974 -0.03001 -3.12835 D43 -3.03007 -0.00016 -0.00029 -0.03801 -0.03830 -3.06837 D44 -0.93035 -0.00028 -0.00035 -0.04023 -0.04057 -0.97092 D45 1.15331 -0.00004 -0.00003 -0.03606 -0.03610 1.11721 D46 -3.05245 -0.00003 -0.00012 -0.01865 -0.01878 -3.07123 D47 -0.96695 0.00000 -0.00017 -0.01796 -0.01813 -0.98508 D48 1.14132 -0.00019 -0.00040 -0.02150 -0.02189 1.11942 D49 1.08552 0.00002 -0.00008 -0.01763 -0.01771 1.06781 D50 -3.11216 0.00006 -0.00013 -0.01693 -0.01706 -3.12922 D51 -1.00389 -0.00014 -0.00036 -0.02047 -0.02083 -1.02472 D52 -0.92338 -0.00004 0.00011 -0.01769 -0.01758 -0.94096 D53 1.16212 -0.00000 0.00006 -0.01699 -0.01693 1.14519 D54 -3.01280 -0.00020 -0.00017 -0.02053 -0.02070 -3.03350 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.092294 0.001800 NO RMS Displacement 0.021706 0.001200 NO Predicted change in Energy=-6.629348D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005862 0.002120 0.000826 2 6 0 -0.002309 -0.020716 1.552773 3 6 0 1.406275 0.004563 2.174670 4 6 0 1.426872 0.302346 3.677030 5 1 0 2.453132 0.377122 4.044706 6 1 0 0.927761 1.250294 3.898232 7 1 0 0.930162 -0.476912 4.258614 8 1 0 1.901979 -0.954940 1.993120 9 1 0 2.011855 0.760773 1.667035 10 6 0 -0.837151 -1.191837 2.090377 11 1 0 -0.360839 -2.154691 1.885425 12 1 0 -0.979093 -1.122164 3.170378 13 1 0 -1.829889 -1.208211 1.632706 14 1 0 -0.506771 0.904275 1.863808 15 6 0 0.767765 -1.168252 -0.635628 16 1 0 1.839909 -1.109712 -0.430735 17 1 0 0.411035 -2.136045 -0.276708 18 1 0 0.644212 -1.157646 -1.721618 19 6 0 0.510014 1.338342 -0.560820 20 1 0 1.572042 1.494475 -0.354210 21 1 0 0.384340 1.373328 -1.646146 22 1 0 -0.040117 2.182302 -0.135926 23 1 0 -1.044063 -0.092405 -0.303524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552137 0.000000 3 C 2.585878 1.539969 0.000000 4 C 3.952706 2.580580 1.531726 0.000000 5 H 4.741595 3.520965 2.175257 1.092697 0.000000 6 H 4.194951 2.825185 2.179790 1.093914 1.763700 7 H 4.383214 2.898136 2.191192 1.091881 1.759139 8 H 2.912123 2.166332 1.095139 2.154541 2.507422 9 H 2.715845 2.163479 1.093743 2.142998 2.448516 10 C 2.549986 1.535416 2.543903 3.142586 4.136060 11 H 2.887563 2.189304 2.805126 3.527433 4.357866 12 H 3.504314 2.187222 2.819739 2.841582 3.846098 13 H 2.738233 2.180959 3.498187 4.131288 5.164813 14 H 2.132458 1.098559 2.136788 2.718284 3.714193 15 C 1.534711 2.588234 3.111425 4.603922 5.209046 16 H 2.187725 2.917874 2.866667 4.363283 4.755658 17 H 2.193841 2.827096 3.403228 4.754968 5.400073 18 H 2.172408 3.525938 4.136729 5.647081 6.235238 19 C 1.534635 2.564526 3.172564 4.457947 5.090238 20 H 2.192281 2.900168 2.939822 4.206322 4.623338 21 H 2.176229 3.510832 4.185273 5.529022 6.136621 22 H 2.184950 2.776044 3.489047 4.497213 5.191594 23 H 1.097226 2.129842 3.486403 4.701718 5.599814 6 7 8 9 10 6 H 0.000000 7 H 1.764404 0.000000 8 H 3.072720 2.511056 0.000000 9 H 2.528464 3.068910 1.749879 0.000000 10 C 3.513867 2.887172 2.751075 3.479762 0.000000 11 H 4.160024 3.180197 2.563464 3.765276 1.093602 12 H 3.129603 2.290384 3.116806 3.840737 1.091515 13 H 4.333762 3.879185 3.757777 4.317068 1.093280 14 H 2.513264 3.115694 3.045567 2.530373 2.134050 15 C 5.141094 4.945495 2.870933 3.251331 3.163449 16 H 5.014139 4.818513 2.429584 2.815834 3.678233 17 H 5.400409 4.857094 2.961426 3.838270 2.837708 18 H 6.120562 6.025640 3.927129 4.127196 4.089854 19 C 4.479443 5.167071 3.703961 2.748173 3.904550 20 H 4.307899 5.057324 3.408585 2.194809 4.358497 21 H 5.572304 6.211884 4.579118 3.741817 4.694009 22 H 4.252042 5.227317 4.259913 3.079286 4.120255 23 H 4.831737 4.985831 3.833758 3.734923 2.642409 11 12 13 14 15 11 H 0.000000 12 H 1.760527 0.000000 13 H 1.765730 1.759459 0.000000 14 H 3.062521 2.456963 2.503328 0.000000 15 C 2.933004 4.187997 3.448875 3.488121 0.000000 16 H 3.361527 4.573285 4.211284 3.850711 1.093115 17 H 2.295857 3.852637 3.086824 3.829846 1.092109 18 H 3.874917 5.154416 4.168360 4.293198 1.093047 19 C 4.352446 4.710984 4.095319 2.664786 2.520922 20 H 4.697703 5.077186 4.777603 3.096676 2.795742 21 H 5.047198 5.593329 4.724196 3.651557 2.761846 22 H 4.795647 4.767894 4.222194 2.418688 3.482612 23 H 3.084042 3.623895 2.368867 2.445276 2.133181 16 17 18 19 20 16 H 0.000000 17 H 1.766002 0.000000 18 H 1.760218 1.760511 0.000000 19 C 2.788999 3.487389 2.755978 0.000000 20 H 2.619046 3.812429 3.124806 1.093147 0.000000 21 H 3.124323 3.767196 2.545399 1.093138 1.759094 22 H 3.802468 4.344131 3.760049 1.093365 1.766299 23 H 3.060783 2.508883 2.448673 2.128002 3.060190 21 22 23 21 H 0.000000 22 H 1.765041 0.000000 23 H 2.447722 2.492044 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.250969 0.121459 -0.296063 2 6 0 0.285590 0.234732 -0.483910 3 6 0 1.091578 -0.583556 0.541903 4 6 0 2.573861 -0.747893 0.192595 5 1 0 3.074890 -1.394334 0.917212 6 1 0 2.698540 -1.201426 -0.795033 7 1 0 3.104598 0.206309 0.188084 8 1 0 1.006035 -0.116417 1.528713 9 1 0 0.649476 -1.579407 0.637307 10 6 0 0.738047 1.701559 -0.518617 11 1 0 0.626795 2.181515 0.457719 12 1 0 1.786465 1.792294 -0.808428 13 1 0 0.150778 2.275987 -1.240010 14 1 0 0.499161 -0.191966 -1.473428 15 6 0 -1.745024 0.574055 1.084663 16 1 0 -1.398538 -0.095954 1.875824 17 1 0 -1.410521 1.583980 1.331362 18 1 0 -2.837603 0.575655 1.116614 19 6 0 -1.776694 -1.283651 -0.619148 20 1 0 -1.432637 -2.026011 0.105763 21 1 0 -2.869592 -1.300351 -0.603454 22 1 0 -1.454254 -1.611570 -1.611090 23 1 0 -1.691928 0.801461 -1.035697 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3538665 1.6666708 1.4225350 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.7322982384 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.05D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999986 0.004635 0.000877 -0.002446 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -276.479380706 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000169792 0.000229929 -0.000506021 2 6 0.000069392 -0.000342868 0.000439069 3 6 0.000201479 0.000122084 0.000266627 4 6 0.000163931 0.000064198 0.000097879 5 1 0.000041105 -0.000029265 0.000025710 6 1 -0.000024308 0.000056776 -0.000046987 7 1 -0.000092807 -0.000013275 -0.000013474 8 1 0.000019793 -0.000073469 -0.000024597 9 1 0.000031641 -0.000088217 0.000106458 10 6 -0.000289298 -0.000008650 0.000127140 11 1 0.000020595 0.000126129 0.000020634 12 1 0.000045043 0.000022747 0.000014025 13 1 -0.000040171 0.000038139 -0.000075381 14 1 -0.000053746 -0.000017449 -0.000046033 15 6 0.000093823 -0.000373303 -0.000222059 16 1 0.000018430 0.000084112 0.000060215 17 1 0.000024259 0.000093391 -0.000065962 18 1 0.000003776 0.000067334 -0.000023142 19 6 -0.000136856 0.000126890 -0.000132402 20 1 -0.000075289 -0.000067909 -0.000053542 21 1 -0.000034858 -0.000039573 -0.000041878 22 1 -0.000061314 0.000038514 0.000086694 23 1 -0.000094410 -0.000016267 0.000007026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506021 RMS 0.000138185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893168 RMS 0.000129910 Search for a local minimum. Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.43D-05 DEPred=-6.63D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7690D-01 Trust test= 8.19D-01 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00172 0.00230 0.00230 0.00262 0.00281 Eigenvalues --- 0.00374 0.03048 0.03281 0.03382 0.04655 Eigenvalues --- 0.04712 0.04764 0.04842 0.05051 0.05262 Eigenvalues --- 0.05291 0.05311 0.05320 0.05378 0.05434 Eigenvalues --- 0.05471 0.05498 0.08583 0.12424 0.14880 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16061 0.17133 0.17462 0.17558 0.17928 Eigenvalues --- 0.21872 0.26244 0.28110 0.28435 0.28481 Eigenvalues --- 0.28644 0.28906 0.31744 0.31776 0.31921 Eigenvalues --- 0.32095 0.32110 0.32128 0.32143 0.32161 Eigenvalues --- 0.32164 0.32213 0.32224 0.32246 0.32267 Eigenvalues --- 0.32290 0.32342 0.33017 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.69065964D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18552 -0.18552 Iteration 1 RMS(Cart)= 0.02779690 RMS(Int)= 0.00034878 Iteration 2 RMS(Cart)= 0.00042286 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93311 0.00089 0.00055 0.00353 0.00408 2.93720 R2 2.90018 0.00027 0.00029 0.00115 0.00144 2.90162 R3 2.90004 0.00000 -0.00006 -0.00014 -0.00020 2.89984 R4 2.07346 0.00009 -0.00039 -0.00049 -0.00088 2.07258 R5 2.91012 0.00048 0.00044 0.00199 0.00244 2.91256 R6 2.90152 0.00004 -0.00011 -0.00009 -0.00020 2.90131 R7 2.07597 -0.00000 -0.00029 -0.00059 -0.00087 2.07510 R8 2.89454 0.00008 -0.00008 0.00009 0.00002 2.89456 R9 2.06951 0.00008 0.00001 -0.00002 -0.00001 2.06950 R10 2.06687 -0.00009 -0.00036 -0.00094 -0.00130 2.06558 R11 2.06490 0.00005 -0.00031 -0.00052 -0.00083 2.06407 R12 2.06720 0.00005 -0.00014 -0.00028 -0.00042 2.06677 R13 2.06336 0.00004 -0.00018 -0.00036 -0.00055 2.06281 R14 2.06661 -0.00011 -0.00015 -0.00071 -0.00086 2.06575 R15 2.06266 0.00001 -0.00029 -0.00060 -0.00089 2.06178 R16 2.06600 0.00007 -0.00027 -0.00039 -0.00066 2.06534 R17 2.06569 0.00003 -0.00005 -0.00021 -0.00026 2.06543 R18 2.06379 -0.00011 -0.00030 -0.00092 -0.00122 2.06256 R19 2.06556 0.00002 -0.00023 -0.00047 -0.00070 2.06486 R20 2.06575 -0.00009 -0.00023 -0.00077 -0.00100 2.06475 R21 2.06573 0.00004 -0.00028 -0.00048 -0.00076 2.06497 R22 2.06616 0.00009 -0.00033 -0.00040 -0.00073 2.06543 A1 1.98892 0.00017 -0.00083 0.00103 0.00020 1.98912 A2 1.96111 0.00007 -0.00012 0.00087 0.00075 1.96185 A3 1.84527 -0.00011 -0.00064 -0.00254 -0.00318 1.84209 A4 1.92745 -0.00012 0.00022 0.00067 0.00089 1.92834 A5 1.86954 0.00004 0.00061 0.00080 0.00141 1.87095 A6 1.86278 -0.00007 0.00090 -0.00116 -0.00026 1.86251 A7 1.98093 0.00032 -0.00078 0.00210 0.00132 1.98225 A8 1.94355 -0.00004 -0.00023 0.00041 0.00017 1.94371 A9 1.84744 -0.00016 -0.00001 -0.00245 -0.00246 1.84497 A10 1.94815 -0.00013 -0.00020 0.00039 0.00019 1.94834 A11 1.86697 0.00002 0.00069 0.00077 0.00146 1.86843 A12 1.86859 -0.00003 0.00069 -0.00161 -0.00092 1.86767 A13 1.99499 0.00002 -0.00033 -0.00022 -0.00055 1.99444 A14 1.90995 -0.00008 -0.00011 -0.00076 -0.00087 1.90908 A15 1.90748 0.00012 -0.00000 0.00103 0.00103 1.90851 A16 1.90376 0.00006 0.00024 0.00056 0.00080 1.90456 A17 1.88953 -0.00011 0.00060 0.00016 0.00076 1.89030 A18 1.85272 -0.00001 -0.00040 -0.00081 -0.00121 1.85151 A19 1.93475 0.00004 -0.00016 0.00018 0.00002 1.93477 A20 1.93978 -0.00008 -0.00024 -0.00088 -0.00112 1.93866 A21 1.95797 -0.00004 -0.00043 -0.00078 -0.00121 1.95676 A22 1.87672 0.00003 0.00030 0.00063 0.00094 1.87766 A23 1.87221 0.00003 0.00077 0.00134 0.00211 1.87431 A24 1.87883 0.00003 -0.00018 -0.00038 -0.00057 1.87827 A25 1.94885 -0.00007 -0.00044 -0.00104 -0.00148 1.94737 A26 1.94815 -0.00003 -0.00057 -0.00092 -0.00150 1.94665 A27 1.93753 -0.00006 -0.00033 -0.00069 -0.00102 1.93651 A28 1.87368 0.00004 0.00022 0.00032 0.00054 1.87422 A29 1.87953 0.00007 0.00009 0.00049 0.00058 1.88011 A30 1.87243 0.00007 0.00113 0.00203 0.00316 1.87559 A31 1.94803 -0.00014 -0.00019 -0.00111 -0.00130 1.94673 A32 1.95772 0.00006 -0.00055 -0.00016 -0.00072 1.95700 A33 1.92678 -0.00006 -0.00030 -0.00079 -0.00110 1.92568 A34 1.88203 0.00005 -0.00007 0.00026 0.00019 1.88222 A35 1.87190 0.00007 0.00048 0.00071 0.00119 1.87309 A36 1.87361 0.00002 0.00072 0.00124 0.00196 1.87556 A37 1.95450 -0.00002 -0.00033 -0.00054 -0.00088 1.95362 A38 1.93207 -0.00006 -0.00030 -0.00077 -0.00107 1.93100 A39 1.94397 -0.00005 -0.00043 -0.00078 -0.00120 1.94277 A40 1.87002 0.00003 0.00036 0.00051 0.00087 1.87089 A41 1.88087 0.00005 0.00012 0.00054 0.00066 1.88154 A42 1.87893 0.00006 0.00065 0.00119 0.00184 1.88077 D1 1.02365 -0.00014 0.00326 -0.03559 -0.03233 0.99132 D2 -1.19242 -0.00019 0.00436 -0.03818 -0.03382 -1.22624 D3 3.06601 -0.00005 0.00367 -0.03507 -0.03140 3.03461 D4 -1.18557 -0.00018 0.00376 -0.03813 -0.03437 -1.21993 D5 2.88155 -0.00023 0.00486 -0.04072 -0.03586 2.84569 D6 0.85680 -0.00008 0.00417 -0.03761 -0.03344 0.82336 D7 3.07211 -0.00006 0.00313 -0.03568 -0.03255 3.03956 D8 0.85604 -0.00012 0.00423 -0.03827 -0.03404 0.82200 D9 -1.16872 0.00003 0.00354 -0.03516 -0.03162 -1.20034 D10 -1.17056 -0.00005 0.00052 0.00415 0.00467 -1.16589 D11 0.94373 -0.00004 -0.00010 0.00358 0.00348 0.94721 D12 3.03242 -0.00001 0.00024 0.00450 0.00474 3.03716 D13 1.05611 0.00008 -0.00014 0.00675 0.00660 1.06271 D14 -3.11279 0.00010 -0.00076 0.00618 0.00542 -3.10737 D15 -1.02410 0.00013 -0.00042 0.00710 0.00667 -1.01742 D16 3.07823 -0.00004 0.00138 0.00617 0.00755 3.08578 D17 -1.09067 -0.00003 0.00076 0.00560 0.00637 -1.08430 D18 0.99802 0.00000 0.00110 0.00653 0.00762 1.00564 D19 1.18310 0.00014 -0.00268 0.00660 0.00392 1.18703 D20 -3.01447 0.00012 -0.00265 0.00637 0.00372 -3.01075 D21 -0.92456 0.00012 -0.00231 0.00684 0.00453 -0.92003 D22 -1.05879 -0.00005 -0.00164 0.00396 0.00232 -1.05647 D23 1.02682 -0.00007 -0.00161 0.00372 0.00212 1.02894 D24 3.11673 -0.00007 -0.00127 0.00419 0.00293 3.11966 D25 -3.08513 0.00000 -0.00298 0.00331 0.00034 -3.08479 D26 -0.99952 -0.00001 -0.00294 0.00308 0.00014 -0.99939 D27 1.09039 -0.00001 -0.00260 0.00355 0.00094 1.09134 D28 2.91099 -0.00010 -0.00320 -0.01942 -0.02262 2.88837 D29 -1.23141 -0.00007 -0.00321 -0.01943 -0.02263 -1.25405 D30 0.79058 -0.00005 -0.00375 -0.02025 -0.02400 0.76658 D31 -1.15853 0.00001 -0.00433 -0.01682 -0.02114 -1.17968 D32 0.98224 0.00004 -0.00434 -0.01682 -0.02115 0.96109 D33 3.00423 0.00005 -0.00488 -0.01764 -0.02251 2.98172 D34 0.88007 -0.00009 -0.00320 -0.01808 -0.02127 0.85880 D35 3.02085 -0.00006 -0.00321 -0.01808 -0.02129 2.99957 D36 -1.24034 -0.00005 -0.00375 -0.01890 -0.02265 -1.26299 D37 1.20309 0.00019 -0.00737 -0.00419 -0.01156 1.19153 D38 -2.98265 0.00016 -0.00779 -0.00513 -0.01292 -2.99557 D39 -0.89452 0.00019 -0.00696 -0.00364 -0.01061 -0.90512 D40 -1.03074 -0.00011 -0.00598 -0.00766 -0.01364 -1.04438 D41 1.06670 -0.00013 -0.00640 -0.00860 -0.01499 1.05171 D42 -3.12835 -0.00011 -0.00557 -0.00711 -0.01268 -3.14103 D43 -3.06837 -0.00004 -0.00711 -0.00784 -0.01494 -3.08331 D44 -0.97092 -0.00006 -0.00753 -0.00878 -0.01630 -0.98723 D45 1.11721 -0.00004 -0.00670 -0.00729 -0.01399 1.10322 D46 -3.07123 -0.00006 -0.00348 -0.01251 -0.01599 -3.08722 D47 -0.98508 -0.00005 -0.00336 -0.01217 -0.01554 -1.00061 D48 1.11942 -0.00009 -0.00406 -0.01381 -0.01788 1.10155 D49 1.06781 -0.00002 -0.00329 -0.01179 -0.01508 1.05274 D50 -3.12922 -0.00001 -0.00317 -0.01145 -0.01462 3.13935 D51 -1.02472 -0.00005 -0.00386 -0.01310 -0.01696 -1.04168 D52 -0.94096 0.00002 -0.00326 -0.01121 -0.01448 -0.95544 D53 1.14519 0.00003 -0.00314 -0.01088 -0.01402 1.13117 D54 -3.03350 -0.00001 -0.00384 -0.01252 -0.01636 -3.04985 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.097365 0.001800 NO RMS Displacement 0.027806 0.001200 NO Predicted change in Energy=-2.898656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009571 -0.002924 0.000136 2 6 0 0.000813 -0.026711 1.554228 3 6 0 1.409859 -0.020980 2.178758 4 6 0 1.434145 0.306349 3.674912 5 1 0 2.460197 0.349325 4.046934 6 1 0 0.970055 1.276715 3.872817 7 1 0 0.903208 -0.440832 4.267701 8 1 0 1.883093 -0.995236 2.016928 9 1 0 2.034122 0.709250 1.657381 10 6 0 -0.851523 -1.185346 2.091129 11 1 0 -0.394458 -2.154501 1.874801 12 1 0 -0.980653 -1.119931 3.172529 13 1 0 -1.847405 -1.179270 1.640931 14 1 0 -0.492100 0.904672 1.863061 15 6 0 0.794033 -1.158945 -0.636978 16 1 0 1.863837 -1.081820 -0.426801 17 1 0 0.452664 -2.132713 -0.281264 18 1 0 0.674120 -1.146110 -1.722980 19 6 0 0.486025 1.343279 -0.561563 20 1 0 1.544992 1.518814 -0.357616 21 1 0 0.356227 1.375741 -1.646077 22 1 0 -0.079153 2.174901 -0.133107 23 1 0 -1.038681 -0.117319 -0.301474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554299 0.000000 3 C 2.589889 1.541260 0.000000 4 C 3.953358 2.581215 1.531735 0.000000 5 H 4.744072 3.521868 2.174952 1.092259 0.000000 6 H 4.190187 2.830937 2.178825 1.093689 1.763772 7 H 4.382061 2.889420 2.190126 1.091591 1.759915 8 H 2.926127 2.166820 1.095131 2.155131 2.502363 9 H 2.711542 2.164861 1.093057 2.143067 2.453783 10 C 2.551834 1.535310 2.545049 3.155598 4.140999 11 H 2.882168 2.187807 2.810669 3.555273 4.374513 12 H 3.506041 2.185705 2.812441 2.849195 3.842232 13 H 2.743057 2.179867 3.498666 4.136751 5.165354 14 H 2.132111 1.098096 2.138679 2.711312 3.713996 15 C 1.535473 2.590856 3.098802 4.598829 5.195191 16 H 2.187372 2.916949 2.849633 4.351516 4.734778 17 H 2.193517 2.829920 3.380436 4.750122 5.378104 18 H 2.172009 3.527958 4.126837 5.641322 6.222403 19 C 1.534527 2.566879 3.197503 4.463393 5.111119 20 H 2.191162 2.903150 2.970255 4.212320 4.648157 21 H 2.175064 3.512142 4.205987 5.533392 6.155533 22 H 2.183701 2.774993 3.519058 4.503617 5.220514 23 H 1.096762 2.128940 3.486572 4.701703 5.600764 6 7 8 9 10 6 H 0.000000 7 H 1.763623 0.000000 8 H 3.072413 2.516648 0.000000 9 H 2.522383 3.068456 1.748529 0.000000 10 C 3.543205 2.893242 2.742220 3.479163 0.000000 11 H 4.198476 3.216608 2.559557 3.761162 1.093146 12 H 3.168529 2.282435 3.090632 3.838026 1.091045 13 H 4.353304 3.874414 3.753912 4.316599 1.092930 14 H 2.513052 3.088617 3.045467 2.542104 2.132926 15 C 5.128516 4.958173 2.873338 3.208123 3.186082 16 H 4.984801 4.834461 2.445338 2.753314 3.704574 17 H 5.398915 4.874273 2.936268 3.786305 2.868215 18 H 6.104965 6.036402 3.933356 4.088863 4.108108 19 C 4.461215 5.165160 3.750875 2.778904 3.901250 20 H 4.276181 5.064153 3.474654 2.225950 4.364873 21 H 5.553808 6.210627 4.622819 3.764621 4.688767 22 H 4.237334 5.212888 4.303816 3.133673 4.103052 23 H 4.837671 4.975234 3.831774 3.736635 2.626834 11 12 13 14 15 11 H 0.000000 12 H 1.760130 0.000000 13 H 1.765453 1.760844 0.000000 14 H 3.060753 2.460163 2.495798 0.000000 15 C 2.951724 4.202782 3.488047 3.487528 0.000000 16 H 3.398222 4.587783 4.249509 3.839279 1.092980 17 H 2.316615 3.874120 3.145505 3.836198 1.091462 18 H 3.886224 5.167684 4.204174 4.292490 1.092677 19 C 4.352652 4.707651 4.081559 2.651020 2.522237 20 H 4.715760 5.079742 4.773071 3.075439 2.795063 21 H 5.042094 5.588791 4.710467 3.640827 2.763075 22 H 4.782764 4.753509 4.186214 2.401811 3.482940 23 H 3.049804 3.616254 2.356844 2.455286 2.134570 16 17 18 19 20 16 H 0.000000 17 H 1.765494 0.000000 18 H 1.760580 1.760958 0.000000 19 C 2.792424 3.487434 2.753420 0.000000 20 H 2.621020 3.812172 3.118406 1.092620 0.000000 21 H 3.130356 3.765801 2.542970 1.092736 1.758910 22 H 3.803643 4.342847 3.758222 1.092976 1.765985 23 H 3.061141 2.507255 2.452096 2.127374 3.058668 21 22 23 21 H 0.000000 22 H 1.765586 0.000000 23 H 2.446008 2.490646 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.251582 0.128013 -0.287156 2 6 0 0.286884 0.240559 -0.477684 3 6 0 1.096559 -0.572584 0.551251 4 6 0 2.571101 -0.763564 0.183195 5 1 0 3.077531 -1.391382 0.919676 6 1 0 2.673508 -1.249363 -0.791314 7 1 0 3.109464 0.184943 0.137704 8 1 0 1.031240 -0.087106 1.530719 9 1 0 0.642122 -1.559400 0.671479 10 6 0 0.739181 1.707052 -0.522442 11 1 0 0.617539 2.195045 0.448142 12 1 0 1.790415 1.793599 -0.801363 13 1 0 0.157894 2.273176 -1.254634 14 1 0 0.496446 -0.190534 -1.465640 15 6 0 -1.739543 0.545232 1.107656 16 1 0 -1.388505 -0.145265 1.878754 17 1 0 -1.403059 1.547692 1.378102 18 1 0 -2.831628 0.545106 1.143617 19 6 0 -1.785397 -1.264538 -0.648564 20 1 0 -1.445096 -2.027499 0.055642 21 1 0 -2.877970 -1.274335 -0.632386 22 1 0 -1.464062 -1.565867 -1.648835 23 1 0 -1.689058 0.830173 -1.007207 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3407733 1.6585040 1.4251411 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5291080681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.08D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 -0.004815 -0.000910 0.000907 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -276.479402485 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174392 -0.000265004 0.000434066 2 6 0.000540751 -0.000045347 -0.000307310 3 6 -0.000547638 -0.000202161 0.000013688 4 6 -0.000130630 0.000132458 -0.000391174 5 1 0.000227042 -0.000041311 0.000216086 6 1 -0.000023609 0.000170402 0.000027136 7 1 -0.000018883 -0.000182396 0.000201388 8 1 -0.000034393 -0.000113551 0.000008994 9 1 0.000262758 0.000396988 -0.000211734 10 6 0.000326012 0.000245173 -0.000311210 11 1 0.000092914 -0.000248001 -0.000060264 12 1 -0.000212265 -0.000085432 0.000288514 13 1 -0.000252044 -0.000011031 0.000079965 14 1 -0.000037314 0.000188484 0.000203667 15 6 -0.000168127 0.000518779 0.000229036 16 1 0.000087389 0.000066736 -0.000039612 17 1 -0.000121983 -0.000364672 0.000047436 18 1 0.000002819 -0.000111820 -0.000234068 19 6 -0.000152907 -0.000426938 0.000324793 20 1 0.000373828 0.000096198 0.000107121 21 1 0.000004788 0.000103637 -0.000276750 22 1 -0.000140009 0.000246976 0.000006359 23 1 -0.000252887 -0.000068168 -0.000356127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547638 RMS 0.000232618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000516304 RMS 0.000136277 Search for a local minimum. Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.18D-05 DEPred=-2.90D-05 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1123D-01 Trust test= 7.51D-01 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00121 0.00230 0.00236 0.00264 0.00282 Eigenvalues --- 0.00426 0.03065 0.03289 0.03452 0.04709 Eigenvalues --- 0.04722 0.04827 0.05045 0.05115 0.05298 Eigenvalues --- 0.05309 0.05336 0.05359 0.05403 0.05444 Eigenvalues --- 0.05478 0.05511 0.08570 0.12394 0.15639 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16026 Eigenvalues --- 0.16384 0.17284 0.17573 0.17789 0.18348 Eigenvalues --- 0.22022 0.27572 0.28396 0.28432 0.28513 Eigenvalues --- 0.28842 0.28914 0.31581 0.31780 0.31881 Eigenvalues --- 0.32090 0.32098 0.32128 0.32144 0.32161 Eigenvalues --- 0.32162 0.32212 0.32232 0.32241 0.32266 Eigenvalues --- 0.32283 0.32353 0.33829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.39267169D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05606 0.15274 -0.20880 Iteration 1 RMS(Cart)= 0.00720380 RMS(Int)= 0.00002165 Iteration 2 RMS(Cart)= 0.00002867 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93720 -0.00025 0.00085 -0.00099 -0.00014 2.93706 R2 2.90162 -0.00018 0.00041 -0.00066 -0.00025 2.90138 R3 2.89984 -0.00002 -0.00008 0.00008 0.00000 2.89984 R4 2.07258 0.00035 -0.00049 0.00138 0.00089 2.07347 R5 2.91256 -0.00030 0.00064 -0.00105 -0.00042 2.91214 R6 2.90131 0.00010 -0.00014 0.00042 0.00028 2.90159 R7 2.07510 0.00023 -0.00037 0.00098 0.00061 2.07571 R8 2.89456 0.00007 -0.00008 0.00031 0.00022 2.89478 R9 2.06950 0.00008 0.00001 0.00037 0.00037 2.06987 R10 2.06558 0.00052 -0.00047 0.00164 0.00117 2.06674 R11 2.06407 0.00029 -0.00039 0.00115 0.00076 2.06483 R12 2.06677 0.00017 -0.00019 0.00070 0.00052 2.06729 R13 2.06281 0.00024 -0.00024 0.00091 0.00068 2.06348 R14 2.06575 0.00027 -0.00022 0.00088 0.00066 2.06641 R15 2.06178 0.00031 -0.00038 0.00116 0.00078 2.06256 R16 2.06534 0.00020 -0.00034 0.00091 0.00058 2.06591 R17 2.06543 0.00008 -0.00007 0.00041 0.00034 2.06578 R18 2.06256 0.00038 -0.00041 0.00129 0.00088 2.06344 R19 2.06486 0.00023 -0.00029 0.00093 0.00064 2.06550 R20 2.06475 0.00040 -0.00031 0.00124 0.00092 2.06567 R21 2.06497 0.00028 -0.00036 0.00110 0.00074 2.06571 R22 2.06543 0.00026 -0.00041 0.00113 0.00071 2.06614 A1 1.98912 0.00007 -0.00093 0.00098 0.00005 1.98918 A2 1.96185 -0.00029 -0.00010 -0.00116 -0.00126 1.96059 A3 1.84209 0.00020 -0.00089 0.00291 0.00202 1.84411 A4 1.92834 0.00014 0.00030 -0.00050 -0.00020 1.92814 A5 1.87095 -0.00016 0.00076 -0.00139 -0.00063 1.87031 A6 1.86251 0.00004 0.00099 -0.00082 0.00017 1.86268 A7 1.98225 -0.00008 -0.00080 0.00071 -0.00009 1.98216 A8 1.94371 -0.00007 -0.00025 0.00013 -0.00012 1.94359 A9 1.84497 0.00010 -0.00015 0.00062 0.00048 1.84545 A10 1.94834 0.00014 -0.00021 0.00065 0.00044 1.94878 A11 1.86843 -0.00009 0.00085 -0.00165 -0.00080 1.86763 A12 1.86767 0.00000 0.00072 -0.00066 0.00007 1.86774 A13 1.99444 0.00007 -0.00040 0.00049 0.00008 1.99452 A14 1.90908 -0.00007 -0.00018 -0.00008 -0.00026 1.90882 A15 1.90851 -0.00000 0.00006 -0.00000 0.00006 1.90856 A16 1.90456 0.00002 0.00031 0.00001 0.00032 1.90488 A17 1.89030 -0.00008 0.00072 -0.00134 -0.00062 1.88968 A18 1.85151 0.00005 -0.00052 0.00096 0.00044 1.85196 A19 1.93477 0.00013 -0.00018 0.00062 0.00044 1.93521 A20 1.93866 -0.00002 -0.00033 0.00028 -0.00005 1.93861 A21 1.95676 0.00007 -0.00055 0.00074 0.00019 1.95695 A22 1.87766 -0.00005 0.00039 -0.00051 -0.00011 1.87755 A23 1.87431 -0.00015 0.00098 -0.00172 -0.00074 1.87357 A24 1.87827 0.00000 -0.00024 0.00047 0.00023 1.87850 A25 1.94737 -0.00002 -0.00058 0.00053 -0.00005 1.94732 A26 1.94665 0.00022 -0.00073 0.00154 0.00080 1.94746 A27 1.93651 0.00010 -0.00043 0.00071 0.00028 1.93679 A28 1.87422 -0.00007 0.00028 -0.00034 -0.00006 1.87416 A29 1.88011 -0.00003 0.00013 -0.00010 0.00003 1.88014 A30 1.87559 -0.00022 0.00145 -0.00253 -0.00107 1.87452 A31 1.94673 -0.00006 -0.00029 -0.00005 -0.00034 1.94639 A32 1.95700 0.00006 -0.00066 0.00095 0.00029 1.95729 A33 1.92568 0.00014 -0.00040 0.00084 0.00043 1.92612 A34 1.88222 0.00002 -0.00006 0.00038 0.00031 1.88254 A35 1.87309 -0.00006 0.00061 -0.00087 -0.00027 1.87282 A36 1.87556 -0.00012 0.00092 -0.00139 -0.00047 1.87510 A37 1.95362 -0.00002 -0.00042 0.00031 -0.00011 1.95351 A38 1.93100 0.00012 -0.00039 0.00086 0.00047 1.93147 A39 1.94277 0.00009 -0.00055 0.00081 0.00026 1.94303 A40 1.87089 -0.00005 0.00045 -0.00056 -0.00011 1.87078 A41 1.88154 -0.00004 0.00017 -0.00029 -0.00011 1.88142 A42 1.88077 -0.00012 0.00083 -0.00127 -0.00043 1.88034 D1 0.99132 0.00009 0.00185 0.00034 0.00219 0.99351 D2 -1.22624 0.00002 0.00301 -0.00125 0.00176 -1.22447 D3 3.03461 -0.00000 0.00237 -0.00089 0.00147 3.03609 D4 -1.21993 0.00009 0.00231 0.00120 0.00350 -1.21643 D5 2.84569 0.00002 0.00346 -0.00039 0.00308 2.84877 D6 0.82336 -0.00000 0.00282 -0.00003 0.00279 0.82615 D7 3.03956 0.00006 0.00170 0.00105 0.00275 3.04230 D8 0.82200 -0.00000 0.00286 -0.00054 0.00232 0.82432 D9 -1.20034 -0.00003 0.00221 -0.00018 0.00203 -1.19830 D10 -1.16589 0.00011 0.00084 -0.00255 -0.00171 -1.16761 D11 0.94721 0.00014 0.00008 -0.00142 -0.00134 0.94587 D12 3.03716 0.00012 0.00053 -0.00198 -0.00145 3.03571 D13 1.06271 -0.00011 0.00021 -0.00377 -0.00356 1.05915 D14 -3.10737 -0.00008 -0.00055 -0.00264 -0.00319 -3.11056 D15 -1.01742 -0.00010 -0.00010 -0.00319 -0.00329 -1.02072 D16 3.08578 -0.00008 0.00197 -0.00579 -0.00382 3.08196 D17 -1.08430 -0.00005 0.00121 -0.00466 -0.00345 -1.08775 D18 1.00564 -0.00006 0.00166 -0.00522 -0.00355 1.00209 D19 1.18703 -0.00008 -0.00280 -0.00457 -0.00737 1.17966 D20 -3.01075 -0.00007 -0.00277 -0.00449 -0.00726 -3.01801 D21 -0.92003 -0.00007 -0.00234 -0.00498 -0.00732 -0.92735 D22 -1.05647 -0.00005 -0.00172 -0.00454 -0.00626 -1.06273 D23 1.02894 -0.00004 -0.00169 -0.00446 -0.00615 1.02279 D24 3.11966 -0.00005 -0.00126 -0.00495 -0.00621 3.11345 D25 -3.08479 0.00004 -0.00333 -0.00217 -0.00550 -3.09029 D26 -0.99939 0.00005 -0.00330 -0.00209 -0.00540 -1.00478 D27 1.09134 0.00004 -0.00287 -0.00258 -0.00546 1.08588 D28 2.88837 -0.00003 -0.00487 -0.00634 -0.01121 2.87716 D29 -1.25405 -0.00000 -0.00488 -0.00605 -0.01093 -1.26498 D30 0.76658 0.00002 -0.00556 -0.00494 -0.01051 0.75607 D31 -1.17968 -0.00008 -0.00605 -0.00502 -0.01108 -1.19075 D32 0.96109 -0.00005 -0.00607 -0.00473 -0.01080 0.95029 D33 2.98172 -0.00003 -0.00675 -0.00363 -0.01038 2.97134 D34 0.85880 -0.00005 -0.00479 -0.00645 -0.01123 0.84757 D35 2.99957 -0.00002 -0.00480 -0.00616 -0.01096 2.98861 D36 -1.26299 -0.00000 -0.00549 -0.00505 -0.01054 -1.27353 D37 1.19153 -0.00007 -0.00894 0.00432 -0.00462 1.18691 D38 -2.99557 -0.00003 -0.00949 0.00531 -0.00418 -2.99975 D39 -0.90512 -0.00009 -0.00843 0.00362 -0.00481 -0.90994 D40 -1.04438 -0.00002 -0.00749 0.00273 -0.00476 -1.04913 D41 1.05171 0.00003 -0.00804 0.00372 -0.00432 1.04739 D42 -3.14103 -0.00003 -0.00698 0.00203 -0.00495 3.13721 D43 -3.08331 0.00002 -0.00884 0.00476 -0.00408 -3.08739 D44 -0.98723 0.00006 -0.00939 0.00575 -0.00364 -0.99086 D45 1.10322 0.00000 -0.00832 0.00405 -0.00427 1.09895 D46 -3.08722 -0.00003 -0.00482 0.00148 -0.00334 -3.09056 D47 -1.00061 -0.00002 -0.00466 0.00143 -0.00322 -1.00384 D48 1.10155 0.00002 -0.00557 0.00274 -0.00283 1.09872 D49 1.05274 -0.00001 -0.00454 0.00124 -0.00330 1.04943 D50 3.13935 -0.00000 -0.00438 0.00119 -0.00319 3.13616 D51 -1.04168 0.00004 -0.00530 0.00250 -0.00280 -1.04448 D52 -0.95544 -0.00004 -0.00448 0.00082 -0.00367 -0.95911 D53 1.13117 -0.00003 -0.00432 0.00077 -0.00355 1.12762 D54 -3.04985 0.00001 -0.00524 0.00208 -0.00316 -3.05301 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.030892 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-6.885649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008570 -0.003081 0.000898 2 6 0 0.000108 -0.030411 1.554862 3 6 0 1.409109 -0.024376 2.178948 4 6 0 1.434956 0.314805 3.672554 5 1 0 2.461333 0.354123 4.045262 6 1 0 0.976967 1.289963 3.862465 7 1 0 0.899169 -0.424484 4.271498 8 1 0 1.879035 -1.001628 2.024384 9 1 0 2.035862 0.700507 1.651836 10 6 0 -0.851330 -1.191108 2.089150 11 1 0 -0.395659 -2.159836 1.866303 12 1 0 -0.977421 -1.131397 3.171656 13 1 0 -1.849235 -1.182135 1.642756 14 1 0 -0.493304 0.900156 1.866500 15 6 0 0.791701 -1.158270 -0.639039 16 1 0 1.861962 -1.081396 -0.430154 17 1 0 0.450450 -2.133043 -0.284536 18 1 0 0.670594 -1.144041 -1.725230 19 6 0 0.488203 1.343981 -0.556019 20 1 0 1.546195 1.519667 -0.344665 21 1 0 0.365663 1.378207 -1.641717 22 1 0 -0.080171 2.175338 -0.130322 23 1 0 -1.039769 -0.115134 -0.303002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554227 0.000000 3 C 2.589569 1.541040 0.000000 4 C 3.951796 2.581198 1.531852 0.000000 5 H 4.743472 3.522441 2.175676 1.092660 0.000000 6 H 4.185864 2.832432 2.179097 1.093963 1.764243 7 H 4.382781 2.888549 2.190637 1.091948 1.760048 8 H 2.930910 2.166583 1.095328 2.155612 2.502215 9 H 2.707499 2.165165 1.093673 2.143164 2.455503 10 C 2.551790 1.535458 2.545371 3.162602 4.145823 11 H 2.880057 2.188168 2.813383 3.568969 4.385232 12 H 3.506991 2.186723 2.811848 2.856915 3.846425 13 H 2.745415 2.180427 3.499244 4.140872 5.168473 14 H 2.132648 1.098421 2.138120 2.706041 3.711474 15 C 1.535342 2.590731 3.099671 4.601474 5.197854 16 H 2.187151 2.917423 2.851277 4.354759 4.738070 17 H 2.193962 2.829710 3.381458 4.756025 5.383010 18 H 2.172460 3.528275 4.128155 5.643452 6.224936 19 C 1.534529 2.565737 3.193824 4.453805 5.103416 20 H 2.191454 2.898504 2.961669 4.195487 4.633295 21 H 2.175696 3.512257 4.201607 5.524101 6.146731 22 H 2.184171 2.776980 3.519861 4.496561 5.216470 23 H 1.097235 2.130770 3.487881 4.702569 5.602260 6 7 8 9 10 6 H 0.000000 7 H 1.764282 0.000000 8 H 3.073053 2.518482 0.000000 9 H 2.521031 3.069251 1.749471 0.000000 10 C 3.555704 2.900793 2.737698 3.479272 0.000000 11 H 4.215433 3.236199 2.557473 3.760300 1.093495 12 H 3.187450 2.287131 3.080976 3.840000 1.091460 13 H 4.361857 3.877891 3.752095 4.317221 1.093234 14 H 2.509487 3.078582 3.044619 2.546099 2.133341 15 C 5.127544 4.966222 2.881086 3.201734 3.184909 16 H 4.983286 4.843969 2.455893 2.745925 3.704171 17 H 5.402945 4.886509 2.941440 3.780486 2.866402 18 H 6.102506 6.044068 3.942108 4.083001 4.107063 19 C 4.445763 5.157643 3.754301 2.771991 3.901019 20 H 4.251673 5.050478 3.475645 2.212875 4.361180 21 H 5.538727 6.204872 4.625387 3.754509 4.690610 22 H 4.224189 5.205209 4.309798 3.135093 4.105326 23 H 4.836593 4.978074 3.836927 3.734457 2.629757 11 12 13 14 15 11 H 0.000000 12 H 1.760705 0.000000 13 H 1.766000 1.760730 0.000000 14 H 3.061549 2.462724 2.494904 0.000000 15 C 2.947829 4.201418 3.490229 3.487991 0.000000 16 H 3.396115 4.586680 4.252068 3.840370 1.093161 17 H 2.311434 3.871354 3.147575 3.836395 1.091928 18 H 3.881732 5.166780 4.206461 4.293475 1.093014 19 C 4.350355 4.708621 4.084053 2.651214 2.521956 20 H 4.711467 5.075559 4.772685 3.071254 2.797725 21 H 5.040194 5.592008 4.716872 3.643342 2.760541 22 H 4.783281 4.758426 4.188797 2.405009 3.483087 23 H 3.049847 3.620763 2.362139 2.456863 2.134323 16 17 18 19 20 16 H 0.000000 17 H 1.766219 0.000000 18 H 1.760825 1.761303 0.000000 19 C 2.790252 3.487811 2.755100 0.000000 20 H 2.621554 3.813996 3.125377 1.093108 0.000000 21 H 3.123530 3.765369 2.541986 1.093127 1.759549 22 H 3.803695 4.343672 3.758412 1.093353 1.766611 23 H 3.061024 2.508595 2.450861 2.127846 3.059660 21 22 23 21 H 0.000000 22 H 1.765928 0.000000 23 H 2.448972 2.489359 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.251075 0.125201 -0.289155 2 6 0 0.287299 0.243426 -0.476378 3 6 0 1.097537 -0.566294 0.554481 4 6 0 2.570111 -0.765272 0.182318 5 1 0 3.078202 -1.387853 0.922685 6 1 0 2.667085 -1.260575 -0.788261 7 1 0 3.111625 0.181278 0.126142 8 1 0 1.037255 -0.074368 1.531270 9 1 0 0.639996 -1.551431 0.682083 10 6 0 0.734004 1.711783 -0.521214 11 1 0 0.603912 2.201392 0.447852 12 1 0 1.786929 1.802941 -0.793835 13 1 0 0.155425 2.274401 -1.258689 14 1 0 0.501272 -0.187900 -1.463648 15 6 0 -1.743989 0.543864 1.103336 16 1 0 -1.393219 -0.144595 1.876632 17 1 0 -1.411060 1.548216 1.373042 18 1 0 -2.836489 0.540992 1.136735 19 6 0 -1.776421 -1.271485 -0.647013 20 1 0 -1.427772 -2.031509 0.057042 21 1 0 -2.869213 -1.289467 -0.626795 22 1 0 -1.456842 -1.571980 -1.648508 23 1 0 -1.691904 0.823121 -1.011998 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3339129 1.6615835 1.4249815 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5134405616 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.08D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.000685 0.000421 -0.001084 Ang= 0.15 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -276.479410240 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033445 -0.000162961 0.000253729 2 6 0.000166420 0.000076894 -0.000220402 3 6 -0.000159499 -0.000100602 -0.000066775 4 6 -0.000091755 0.000057165 -0.000178733 5 1 0.000013056 -0.000033492 0.000077613 6 1 0.000035415 -0.000013708 -0.000006728 7 1 0.000010626 -0.000032993 0.000067108 8 1 -0.000015642 0.000022148 0.000013238 9 1 0.000066089 0.000063563 0.000003816 10 6 0.000201468 0.000119303 -0.000144036 11 1 -0.000006044 -0.000031382 0.000003413 12 1 -0.000077328 -0.000052958 0.000076201 13 1 -0.000051733 -0.000008381 0.000080164 14 1 -0.000012778 0.000019836 0.000061681 15 6 -0.000062080 0.000224712 0.000134099 16 1 -0.000006146 -0.000002459 -0.000031906 17 1 -0.000010110 -0.000085518 -0.000029367 18 1 0.000011126 -0.000063708 -0.000018334 19 6 -0.000082085 -0.000155402 0.000106207 20 1 0.000048478 0.000046292 -0.000002380 21 1 0.000020378 0.000073170 -0.000036472 22 1 -0.000007455 0.000049234 -0.000038680 23 1 -0.000023844 -0.000008753 -0.000103459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253729 RMS 0.000088608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234729 RMS 0.000048472 Search for a local minimum. Step number 5 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.75D-06 DEPred=-6.89D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 8.4853D-01 1.2913D-01 Trust test= 1.13D+00 RLast= 4.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00097 0.00230 0.00258 0.00262 0.00287 Eigenvalues --- 0.00466 0.03107 0.03328 0.03385 0.04702 Eigenvalues --- 0.04733 0.04807 0.04996 0.05100 0.05287 Eigenvalues --- 0.05306 0.05329 0.05343 0.05391 0.05442 Eigenvalues --- 0.05471 0.05510 0.08611 0.12355 0.15494 Eigenvalues --- 0.15893 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16038 Eigenvalues --- 0.16071 0.17327 0.17389 0.17780 0.18573 Eigenvalues --- 0.22455 0.27192 0.28216 0.28480 0.28526 Eigenvalues --- 0.28689 0.28982 0.31783 0.31824 0.32061 Eigenvalues --- 0.32097 0.32108 0.32131 0.32147 0.32162 Eigenvalues --- 0.32181 0.32214 0.32241 0.32266 0.32280 Eigenvalues --- 0.32342 0.32697 0.35660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-4.55522047D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16797 0.02304 -0.06335 -0.12766 Iteration 1 RMS(Cart)= 0.00732191 RMS(Int)= 0.00003254 Iteration 2 RMS(Cart)= 0.00003525 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93706 -0.00023 0.00114 -0.00178 -0.00064 2.93642 R2 2.90138 -0.00011 0.00043 -0.00079 -0.00036 2.90102 R3 2.89984 -0.00001 -0.00008 0.00004 -0.00004 2.89980 R4 2.07347 0.00005 -0.00029 0.00062 0.00033 2.07381 R5 2.91214 -0.00017 0.00070 -0.00125 -0.00054 2.91160 R6 2.90159 -0.00005 -0.00007 -0.00011 -0.00018 2.90141 R7 2.07571 0.00004 -0.00026 0.00049 0.00023 2.07594 R8 2.89478 -0.00005 -0.00001 -0.00013 -0.00014 2.89464 R9 2.06987 -0.00003 0.00006 -0.00003 0.00003 2.06990 R10 2.06674 0.00008 -0.00030 0.00077 0.00047 2.06722 R11 2.06483 0.00004 -0.00024 0.00050 0.00026 2.06509 R12 2.06729 -0.00003 -0.00009 0.00010 0.00001 2.06730 R13 2.06348 0.00005 -0.00012 0.00046 0.00035 2.06383 R14 2.06641 0.00002 -0.00016 0.00036 0.00020 2.06661 R15 2.06256 0.00008 -0.00024 0.00067 0.00043 2.06300 R16 2.06591 0.00001 -0.00021 0.00036 0.00014 2.06606 R17 2.06578 -0.00001 -0.00002 0.00008 0.00005 2.06583 R18 2.06344 0.00007 -0.00029 0.00068 0.00039 2.06383 R19 2.06550 0.00002 -0.00018 0.00035 0.00017 2.06567 R20 2.06567 0.00005 -0.00019 0.00056 0.00037 2.06604 R21 2.06571 0.00004 -0.00021 0.00048 0.00026 2.06597 R22 2.06614 0.00003 -0.00025 0.00045 0.00020 2.06634 A1 1.98918 -0.00003 -0.00053 0.00005 -0.00047 1.98870 A2 1.96059 -0.00006 -0.00015 -0.00069 -0.00084 1.95975 A3 1.84411 0.00007 -0.00071 0.00216 0.00145 1.84556 A4 1.92814 0.00007 0.00029 -0.00014 0.00014 1.92828 A5 1.87031 -0.00003 0.00058 -0.00075 -0.00017 1.87015 A6 1.86268 -0.00002 0.00060 -0.00058 0.00002 1.86270 A7 1.98216 0.00004 -0.00030 0.00034 0.00004 1.98221 A8 1.94359 0.00000 -0.00015 -0.00017 -0.00032 1.94327 A9 1.84545 0.00002 -0.00040 0.00141 0.00102 1.84647 A10 1.94878 -0.00007 -0.00002 -0.00083 -0.00086 1.94792 A11 1.86763 0.00000 0.00062 -0.00043 0.00018 1.86782 A12 1.86774 0.00001 0.00031 -0.00023 0.00007 1.86781 A13 1.99452 -0.00011 -0.00032 -0.00049 -0.00081 1.99372 A14 1.90882 0.00002 -0.00029 0.00002 -0.00027 1.90856 A15 1.90856 0.00008 0.00021 0.00076 0.00096 1.90952 A16 1.90488 0.00003 0.00037 -0.00028 0.00009 1.90497 A17 1.88968 -0.00000 0.00046 -0.00055 -0.00009 1.88959 A18 1.85196 -0.00001 -0.00043 0.00062 0.00019 1.85215 A19 1.93521 0.00007 -0.00003 0.00058 0.00055 1.93576 A20 1.93861 -0.00001 -0.00039 0.00023 -0.00016 1.93845 A21 1.95695 0.00004 -0.00049 0.00066 0.00017 1.95712 A22 1.87755 -0.00002 0.00037 -0.00039 -0.00002 1.87753 A23 1.87357 -0.00008 0.00081 -0.00145 -0.00065 1.87293 A24 1.87850 -0.00000 -0.00019 0.00028 0.00008 1.87858 A25 1.94732 0.00001 -0.00059 0.00056 -0.00004 1.94729 A26 1.94746 0.00009 -0.00055 0.00117 0.00062 1.94808 A27 1.93679 0.00006 -0.00038 0.00073 0.00035 1.93714 A28 1.87416 -0.00005 0.00024 -0.00045 -0.00021 1.87395 A29 1.88014 -0.00002 0.00018 -0.00011 0.00007 1.88021 A30 1.87452 -0.00010 0.00120 -0.00207 -0.00087 1.87365 A31 1.94639 0.00001 -0.00044 0.00033 -0.00010 1.94629 A32 1.95729 0.00005 -0.00047 0.00077 0.00030 1.95760 A33 1.92612 0.00006 -0.00035 0.00074 0.00039 1.92651 A34 1.88254 -0.00002 0.00004 0.00004 0.00009 1.88262 A35 1.87282 -0.00004 0.00051 -0.00070 -0.00019 1.87263 A36 1.87510 -0.00007 0.00079 -0.00132 -0.00053 1.87456 A37 1.95351 0.00003 -0.00042 0.00051 0.00010 1.95360 A38 1.93147 0.00009 -0.00033 0.00097 0.00064 1.93211 A39 1.94303 0.00004 -0.00048 0.00067 0.00019 1.94321 A40 1.87078 -0.00006 0.00040 -0.00067 -0.00027 1.87051 A41 1.88142 -0.00004 0.00019 -0.00043 -0.00024 1.88119 A42 1.88034 -0.00007 0.00072 -0.00121 -0.00048 1.87986 D1 0.99351 -0.00003 -0.00357 -0.00389 -0.00746 0.98605 D2 -1.22447 0.00003 -0.00316 -0.00289 -0.00606 -1.23053 D3 3.03609 0.00000 -0.00323 -0.00334 -0.00656 3.02952 D4 -1.21643 -0.00005 -0.00339 -0.00314 -0.00653 -1.22296 D5 2.84877 0.00001 -0.00299 -0.00214 -0.00513 2.84364 D6 0.82615 -0.00001 -0.00305 -0.00259 -0.00564 0.82051 D7 3.04230 -0.00004 -0.00360 -0.00338 -0.00698 3.03532 D8 0.82432 0.00002 -0.00320 -0.00238 -0.00558 0.81874 D9 -1.19830 -0.00000 -0.00326 -0.00283 -0.00609 -1.20439 D10 -1.16761 0.00002 0.00096 -0.00236 -0.00140 -1.16901 D11 0.94587 0.00004 0.00037 -0.00152 -0.00115 0.94472 D12 3.03571 0.00002 0.00083 -0.00218 -0.00136 3.03435 D13 1.05915 -0.00002 0.00056 -0.00338 -0.00281 1.05634 D14 -3.11056 -0.00001 -0.00002 -0.00254 -0.00256 -3.11312 D15 -1.02072 -0.00002 0.00043 -0.00320 -0.00277 -1.02349 D16 3.08196 -0.00003 0.00175 -0.00456 -0.00281 3.07915 D17 -1.08775 -0.00001 0.00116 -0.00372 -0.00256 -1.09031 D18 1.00209 -0.00003 0.00161 -0.00438 -0.00277 0.99932 D19 1.17966 -0.00003 -0.00233 -0.00429 -0.00662 1.17304 D20 -3.01801 -0.00003 -0.00233 -0.00414 -0.00647 -3.02448 D21 -0.92735 -0.00003 -0.00195 -0.00457 -0.00652 -0.93387 D22 -1.06273 -0.00000 -0.00174 -0.00369 -0.00543 -1.06815 D23 1.02279 0.00000 -0.00173 -0.00354 -0.00527 1.01752 D24 3.11345 -0.00000 -0.00136 -0.00397 -0.00532 3.10813 D25 -3.09029 0.00001 -0.00291 -0.00241 -0.00531 -3.09561 D26 -1.00478 0.00002 -0.00290 -0.00225 -0.00516 -1.00994 D27 1.08588 0.00001 -0.00253 -0.00268 -0.00521 1.08067 D28 2.87716 0.00002 -0.00840 0.00415 -0.00426 2.87291 D29 -1.26498 0.00001 -0.00837 0.00346 -0.00491 -1.26989 D30 0.75607 0.00004 -0.00893 0.00463 -0.00430 0.75177 D31 -1.19075 0.00000 -0.00888 0.00350 -0.00538 -1.19613 D32 0.95029 -0.00002 -0.00884 0.00281 -0.00603 0.94426 D33 2.97134 0.00002 -0.00940 0.00398 -0.00542 2.96592 D34 0.84757 -0.00002 -0.00815 0.00250 -0.00565 0.84192 D35 2.98861 -0.00004 -0.00811 0.00181 -0.00630 2.98231 D36 -1.27353 -0.00000 -0.00867 0.00299 -0.00568 -1.27921 D37 1.18691 -0.00002 -0.00806 -0.00172 -0.00978 1.17713 D38 -2.99975 -0.00001 -0.00853 -0.00111 -0.00964 -3.00939 D39 -0.90994 -0.00004 -0.00762 -0.00246 -0.01008 -0.92002 D40 -1.04913 -0.00002 -0.00752 -0.00137 -0.00889 -1.05802 D41 1.04739 -0.00001 -0.00799 -0.00076 -0.00875 1.03864 D42 3.13721 -0.00004 -0.00708 -0.00211 -0.00919 3.12801 D43 -3.08739 0.00001 -0.00843 -0.00026 -0.00869 -3.09607 D44 -0.99086 0.00002 -0.00890 0.00036 -0.00855 -0.99941 D45 1.09895 -0.00000 -0.00800 -0.00099 -0.00899 1.08996 D46 -3.09056 -0.00004 -0.00601 -0.00152 -0.00754 -3.09810 D47 -1.00384 -0.00003 -0.00582 -0.00149 -0.00731 -1.01115 D48 1.09872 -0.00002 -0.00668 -0.00052 -0.00720 1.09151 D49 1.04943 -0.00001 -0.00570 -0.00100 -0.00669 1.04274 D50 3.13616 -0.00000 -0.00551 -0.00096 -0.00646 3.12969 D51 -1.04448 0.00001 -0.00637 0.00001 -0.00636 -1.05083 D52 -0.95911 -0.00001 -0.00563 -0.00129 -0.00691 -0.96602 D53 1.12762 -0.00000 -0.00544 -0.00125 -0.00668 1.12094 D54 -3.05301 0.00001 -0.00630 -0.00028 -0.00658 -3.05959 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.022661 0.001800 NO RMS Displacement 0.007323 0.001200 NO Predicted change in Energy=-2.271307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008480 -0.004094 0.001074 2 6 0 0.000348 -0.031034 1.554707 3 6 0 1.409237 -0.029289 2.178363 4 6 0 1.435836 0.316022 3.670475 5 1 0 2.461706 0.344751 4.045940 6 1 0 0.988958 1.297357 3.854989 7 1 0 0.890086 -0.414371 4.271669 8 1 0 1.873872 -1.009766 2.028178 9 1 0 2.040358 0.690248 1.648624 10 6 0 -0.853036 -1.190180 2.088986 11 1 0 -0.403972 -2.160077 1.857454 12 1 0 -0.971295 -1.136218 3.172909 13 1 0 -1.854429 -1.173778 1.650500 14 1 0 -0.490806 0.900530 1.867357 15 6 0 0.796560 -1.156184 -0.637917 16 1 0 1.866633 -1.073698 -0.430067 17 1 0 0.460394 -2.132463 -0.282070 18 1 0 0.674664 -1.144365 -1.724140 19 6 0 0.483617 1.344860 -0.555057 20 1 0 1.539480 1.527115 -0.337699 21 1 0 0.367446 1.377452 -1.641644 22 1 0 -0.091954 2.173777 -0.134022 23 1 0 -1.039196 -0.120188 -0.304224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553889 0.000000 3 C 2.589081 1.540752 0.000000 4 C 3.950231 2.580222 1.531778 0.000000 5 H 4.743517 3.522178 2.176107 1.092799 0.000000 6 H 4.184230 2.834302 2.178922 1.093967 1.764343 7 H 4.379902 2.884521 2.190829 1.092131 1.759889 8 H 2.932612 2.166144 1.095343 2.155627 2.500326 9 H 2.706485 2.165804 1.093925 2.143215 2.458460 10 C 2.551154 1.535362 2.544314 3.163651 4.144056 11 H 2.874810 2.188140 2.816198 3.578129 4.390416 12 H 3.507450 2.187259 2.807373 2.854970 3.839394 13 H 2.749400 2.180651 3.498572 4.138315 5.164600 14 H 2.133224 1.098542 2.138095 2.702746 3.711124 15 C 1.535152 2.589888 3.094625 4.597642 5.192691 16 H 2.186931 2.917104 2.846737 4.351017 4.732943 17 H 2.194163 2.828674 3.373036 4.750703 5.373408 18 H 2.172644 3.527754 4.124624 5.640388 6.221319 19 C 1.534508 2.564710 3.196348 4.452005 5.107076 20 H 2.191650 2.894470 2.961406 4.188430 4.633009 21 H 2.176246 3.512158 4.201988 5.521476 6.148253 22 H 2.184367 2.778761 3.529050 4.501066 5.228633 23 H 1.097411 2.131720 3.488026 4.702584 5.603251 6 7 8 9 10 6 H 0.000000 7 H 1.764486 0.000000 8 H 3.072967 2.521027 0.000000 9 H 2.518347 3.069800 1.749808 0.000000 10 C 3.563643 2.899044 2.733546 3.478744 0.000000 11 H 4.228978 3.248155 2.557525 3.760680 1.093602 12 H 3.198455 2.278832 3.069426 3.837900 1.091690 13 H 4.364761 3.870348 3.750969 4.317866 1.093310 14 H 2.509553 3.068639 3.044141 2.549285 2.133401 15 C 5.122801 4.966193 2.879254 3.191335 3.187213 16 H 4.975332 4.847130 2.459087 2.731784 3.708880 17 H 5.399843 4.886002 2.931828 3.767169 2.869652 18 H 6.098153 6.043924 3.941587 4.075103 4.108028 19 C 4.439159 5.153386 3.761672 2.776359 3.899235 20 H 4.234914 5.043545 3.484961 2.212849 4.358512 21 H 5.532239 6.200891 4.629873 3.754564 4.690406 22 H 4.224772 5.203174 4.321403 3.150467 4.103317 23 H 4.839618 4.974683 3.836328 3.735516 2.628116 11 12 13 14 15 11 H 0.000000 12 H 1.760842 0.000000 13 H 1.766194 1.760417 0.000000 14 H 3.061855 2.466512 2.491837 0.000000 15 C 2.945498 4.200965 3.502129 3.487662 0.000000 16 H 3.401268 4.586849 4.264396 3.838392 1.093189 17 H 2.307695 3.870287 3.164223 3.837169 1.092133 18 H 3.875944 5.166269 4.217270 4.294039 1.093104 19 C 4.346563 4.708529 4.083440 2.648588 2.521908 20 H 4.710742 5.071657 4.771412 3.062179 2.800385 21 H 5.035165 5.593808 4.720562 3.643781 2.758789 22 H 4.779710 4.760787 4.182936 2.405360 3.483103 23 H 3.039328 3.623173 2.365502 2.461375 2.134160 16 17 18 19 20 16 H 0.000000 17 H 1.766463 0.000000 18 H 1.760797 1.761196 0.000000 19 C 2.788867 3.488099 2.756718 0.000000 20 H 2.622935 3.815761 3.131602 1.093301 0.000000 21 H 3.118272 3.765180 2.541800 1.093266 1.759641 22 H 3.803919 4.344042 3.758489 1.093460 1.766702 23 H 3.060860 2.509684 2.449983 2.127968 3.060115 21 22 23 21 H 0.000000 22 H 1.765816 0.000000 23 H 2.451583 2.487672 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.250896 0.126842 -0.287998 2 6 0 0.287153 0.243947 -0.475777 3 6 0 1.097166 -0.563626 0.556512 4 6 0 2.567905 -0.768435 0.180577 5 1 0 3.079016 -1.383002 0.925748 6 1 0 2.660164 -1.274813 -0.784738 7 1 0 3.110461 0.176876 0.111500 8 1 0 1.041301 -0.066549 1.530971 9 1 0 0.637354 -1.547144 0.690440 10 6 0 0.734241 1.712046 -0.521975 11 1 0 0.595384 2.205230 0.444180 12 1 0 1.789728 1.802922 -0.785559 13 1 0 0.162722 2.272221 -1.266890 14 1 0 0.501725 -0.188688 -1.462478 15 6 0 -1.741422 0.539119 1.107030 16 1 0 -1.391844 -0.154640 1.876158 17 1 0 -1.405799 1.541305 1.382226 18 1 0 -2.833974 0.539153 1.141773 19 6 0 -1.776995 -1.268040 -0.651643 20 1 0 -1.422931 -2.032493 0.045177 21 1 0 -2.869747 -1.288054 -0.624800 22 1 0 -1.463568 -1.561812 -1.657187 23 1 0 -1.692897 0.828381 -1.006879 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3319953 1.6618071 1.4267459 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5486142583 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.08D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000618 -0.000183 0.000227 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -276.479412369 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038782 -0.000031405 0.000092315 2 6 -0.000040180 0.000046771 -0.000097352 3 6 0.000036172 -0.000041489 -0.000002601 4 6 -0.000000742 0.000020790 -0.000007413 5 1 -0.000041687 0.000000342 0.000000328 6 1 0.000020475 -0.000039822 0.000006075 7 1 0.000052071 0.000045791 -0.000015555 8 1 0.000004281 0.000051992 0.000005225 9 1 -0.000024719 -0.000048119 0.000049791 10 6 0.000009509 0.000013781 0.000010883 11 1 -0.000030024 0.000039507 0.000019438 12 1 -0.000023368 -0.000027687 -0.000062064 13 1 0.000022249 -0.000015144 0.000022245 14 1 0.000013689 -0.000046358 -0.000002981 15 6 -0.000007017 0.000039189 0.000015127 16 1 -0.000027949 -0.000030609 -0.000028605 17 1 0.000033316 0.000033754 -0.000035023 18 1 0.000002085 -0.000020484 0.000036080 19 6 -0.000006762 -0.000009029 -0.000019059 20 1 -0.000053090 0.000003591 -0.000012893 21 1 0.000013730 0.000026253 0.000038422 22 1 0.000025316 -0.000031566 -0.000020641 23 1 0.000061427 0.000019952 0.000008257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097352 RMS 0.000033722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073355 RMS 0.000025026 Search for a local minimum. Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.13D-06 DEPred=-2.27D-06 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3923D-01 Trust test= 9.37D-01 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00229 0.00259 0.00263 0.00309 Eigenvalues --- 0.00458 0.03140 0.03324 0.03544 0.04727 Eigenvalues --- 0.04760 0.04774 0.04974 0.05133 0.05268 Eigenvalues --- 0.05302 0.05325 0.05338 0.05391 0.05437 Eigenvalues --- 0.05470 0.05518 0.08585 0.12325 0.14735 Eigenvalues --- 0.15911 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16027 0.16036 Eigenvalues --- 0.16186 0.17347 0.17441 0.17911 0.18540 Eigenvalues --- 0.22857 0.27410 0.28450 0.28540 0.28640 Eigenvalues --- 0.28864 0.29103 0.31785 0.31846 0.32070 Eigenvalues --- 0.32097 0.32122 0.32139 0.32157 0.32163 Eigenvalues --- 0.32208 0.32239 0.32264 0.32275 0.32322 Eigenvalues --- 0.32371 0.32730 0.34970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.26884767D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04363 0.23179 -0.23911 -0.07858 0.04227 Iteration 1 RMS(Cart)= 0.00239299 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93642 -0.00007 -0.00004 -0.00025 -0.00029 2.93614 R2 2.90102 -0.00001 -0.00010 0.00003 -0.00006 2.90095 R3 2.89980 -0.00001 0.00001 -0.00005 -0.00004 2.89975 R4 2.07381 -0.00006 0.00032 -0.00047 -0.00015 2.07365 R5 2.91160 0.00006 -0.00015 0.00026 0.00011 2.91170 R6 2.90141 -0.00000 0.00009 -0.00013 -0.00004 2.90137 R7 2.07594 -0.00005 0.00021 -0.00033 -0.00011 2.07583 R8 2.89464 -0.00001 0.00007 -0.00013 -0.00006 2.89458 R9 2.06990 -0.00005 0.00010 -0.00022 -0.00012 2.06978 R10 2.06722 -0.00007 0.00038 -0.00052 -0.00015 2.06707 R11 2.06509 -0.00004 0.00026 -0.00035 -0.00009 2.06500 R12 2.06730 -0.00004 0.00016 -0.00029 -0.00013 2.06717 R13 2.06383 -0.00007 0.00022 -0.00036 -0.00014 2.06369 R14 2.06661 -0.00005 0.00019 -0.00032 -0.00012 2.06649 R15 2.06300 -0.00006 0.00027 -0.00039 -0.00012 2.06288 R16 2.06606 -0.00003 0.00020 -0.00028 -0.00008 2.06598 R17 2.06583 -0.00004 0.00010 -0.00019 -0.00009 2.06573 R18 2.06383 -0.00005 0.00028 -0.00039 -0.00010 2.06373 R19 2.06567 -0.00004 0.00021 -0.00030 -0.00009 2.06557 R20 2.06604 -0.00005 0.00029 -0.00039 -0.00011 2.06593 R21 2.06597 -0.00004 0.00025 -0.00034 -0.00009 2.06588 R22 2.06634 -0.00005 0.00025 -0.00038 -0.00012 2.06622 A1 1.98870 0.00003 0.00019 -0.00009 0.00010 1.98880 A2 1.95975 -0.00001 -0.00033 0.00023 -0.00010 1.95965 A3 1.84556 -0.00001 0.00065 -0.00054 0.00011 1.84568 A4 1.92828 -0.00001 -0.00007 0.00011 0.00004 1.92832 A5 1.87015 -0.00000 -0.00027 0.00025 -0.00002 1.87013 A6 1.86270 -0.00000 -0.00017 0.00002 -0.00014 1.86256 A7 1.98221 -0.00000 0.00020 -0.00020 0.00001 1.98221 A8 1.94327 -0.00002 0.00001 -0.00015 -0.00013 1.94314 A9 1.84647 0.00000 0.00009 -0.00002 0.00007 1.84654 A10 1.94792 0.00003 0.00014 -0.00009 0.00005 1.94797 A11 1.86782 -0.00001 -0.00031 0.00039 0.00008 1.86790 A12 1.86781 -0.00001 -0.00017 0.00010 -0.00007 1.86774 A13 1.99372 0.00005 0.00004 0.00003 0.00007 1.99379 A14 1.90856 0.00000 -0.00009 0.00031 0.00022 1.90878 A15 1.90952 -0.00000 0.00009 -0.00005 0.00004 1.90957 A16 1.90497 -0.00001 0.00007 0.00010 0.00016 1.90513 A17 1.88959 -0.00004 -0.00028 -0.00007 -0.00035 1.88923 A18 1.85215 -0.00000 0.00018 -0.00034 -0.00016 1.85198 A19 1.93576 0.00001 0.00018 -0.00009 0.00009 1.93585 A20 1.93845 0.00001 -0.00001 0.00005 0.00005 1.93850 A21 1.95712 0.00003 0.00011 0.00003 0.00014 1.95726 A22 1.87753 -0.00001 -0.00007 -0.00000 -0.00007 1.87746 A23 1.87293 -0.00002 -0.00033 0.00012 -0.00021 1.87272 A24 1.87858 -0.00001 0.00009 -0.00011 -0.00002 1.87856 A25 1.94729 0.00001 0.00003 -0.00001 0.00002 1.94730 A26 1.94808 0.00005 0.00033 -0.00003 0.00030 1.94838 A27 1.93714 0.00001 0.00013 -0.00006 0.00007 1.93721 A28 1.87395 -0.00002 -0.00006 -0.00005 -0.00010 1.87385 A29 1.88021 -0.00001 0.00001 -0.00010 -0.00008 1.88013 A30 1.87365 -0.00003 -0.00048 0.00025 -0.00023 1.87343 A31 1.94629 0.00005 -0.00010 0.00035 0.00025 1.94654 A32 1.95760 0.00003 0.00019 -0.00007 0.00012 1.95772 A33 1.92651 0.00001 0.00017 -0.00012 0.00004 1.92655 A34 1.88262 -0.00003 0.00011 -0.00023 -0.00012 1.88250 A35 1.87263 -0.00002 -0.00015 0.00006 -0.00009 1.87255 A36 1.87456 -0.00003 -0.00024 0.00001 -0.00024 1.87433 A37 1.95360 0.00001 0.00002 0.00002 0.00004 1.95364 A38 1.93211 0.00004 0.00019 0.00011 0.00029 1.93241 A39 1.94321 -0.00000 0.00013 -0.00017 -0.00004 1.94317 A40 1.87051 -0.00002 -0.00009 0.00001 -0.00008 1.87043 A41 1.88119 -0.00001 -0.00005 -0.00007 -0.00011 1.88107 A42 1.87986 -0.00002 -0.00022 0.00011 -0.00011 1.87974 D1 0.98605 0.00000 -0.00164 -0.00031 -0.00195 0.98410 D2 -1.23053 -0.00002 -0.00200 0.00009 -0.00191 -1.23244 D3 3.02952 -0.00000 -0.00186 0.00005 -0.00181 3.02772 D4 -1.22296 0.00000 -0.00142 -0.00058 -0.00200 -1.22497 D5 2.84364 -0.00002 -0.00179 -0.00018 -0.00196 2.84168 D6 0.82051 -0.00000 -0.00164 -0.00021 -0.00186 0.81865 D7 3.03532 0.00001 -0.00144 -0.00040 -0.00185 3.03348 D8 0.81874 -0.00001 -0.00180 -0.00000 -0.00181 0.81693 D9 -1.20439 0.00001 -0.00166 -0.00004 -0.00170 -1.20609 D10 -1.16901 -0.00000 -0.00048 -0.00074 -0.00122 -1.17022 D11 0.94472 0.00000 -0.00027 -0.00084 -0.00111 0.94361 D12 3.03435 -0.00001 -0.00034 -0.00096 -0.00130 3.03306 D13 1.05634 0.00000 -0.00083 -0.00041 -0.00124 1.05510 D14 -3.11312 0.00001 -0.00062 -0.00051 -0.00113 -3.11425 D15 -1.02349 -0.00000 -0.00069 -0.00063 -0.00132 -1.02481 D16 3.07915 -0.00001 -0.00121 -0.00018 -0.00140 3.07775 D17 -1.09031 -0.00000 -0.00100 -0.00029 -0.00129 -1.09160 D18 0.99932 -0.00001 -0.00107 -0.00041 -0.00148 0.99784 D19 1.17304 0.00001 -0.00156 0.00022 -0.00135 1.17169 D20 -3.02448 0.00001 -0.00154 0.00031 -0.00123 -3.02571 D21 -0.93387 0.00001 -0.00161 0.00041 -0.00120 -0.93507 D22 -1.06815 -0.00002 -0.00150 0.00007 -0.00143 -1.06958 D23 1.01752 -0.00001 -0.00148 0.00017 -0.00131 1.01620 D24 3.10813 -0.00001 -0.00155 0.00026 -0.00129 3.10684 D25 -3.09561 -0.00001 -0.00106 -0.00030 -0.00135 -3.09696 D26 -1.00994 0.00000 -0.00104 -0.00020 -0.00123 -1.01117 D27 1.08067 0.00000 -0.00110 -0.00010 -0.00121 1.07947 D28 2.87291 -0.00002 -0.00337 -0.00001 -0.00338 2.86953 D29 -1.26989 0.00000 -0.00332 0.00037 -0.00295 -1.27284 D30 0.75177 0.00000 -0.00310 0.00010 -0.00300 0.74878 D31 -1.19613 -0.00002 -0.00307 -0.00044 -0.00351 -1.19964 D32 0.94426 -0.00000 -0.00302 -0.00007 -0.00308 0.94118 D33 2.96592 -0.00000 -0.00280 -0.00033 -0.00313 2.96279 D34 0.84192 -0.00002 -0.00339 -0.00013 -0.00352 0.83840 D35 2.98231 0.00000 -0.00334 0.00024 -0.00309 2.97922 D36 -1.27921 -0.00000 -0.00312 -0.00002 -0.00314 -1.28235 D37 1.17713 0.00000 -0.00044 -0.00042 -0.00086 1.17627 D38 -3.00939 0.00001 -0.00027 -0.00051 -0.00077 -3.01017 D39 -0.92002 0.00001 -0.00057 -0.00025 -0.00081 -0.92083 D40 -1.05802 -0.00000 -0.00083 0.00003 -0.00080 -1.05882 D41 1.03864 0.00001 -0.00066 -0.00006 -0.00071 1.03793 D42 3.12801 0.00000 -0.00096 0.00020 -0.00075 3.12726 D43 -3.09607 -0.00001 -0.00043 -0.00045 -0.00088 -3.09695 D44 -0.99941 0.00000 -0.00025 -0.00054 -0.00079 -1.00021 D45 1.08996 -0.00000 -0.00055 -0.00028 -0.00083 1.08913 D46 -3.09810 0.00001 -0.00104 0.00079 -0.00025 -3.09834 D47 -1.01115 0.00001 -0.00100 0.00076 -0.00024 -1.01139 D48 1.09151 0.00002 -0.00082 0.00068 -0.00014 1.09137 D49 1.04274 -0.00002 -0.00100 0.00030 -0.00070 1.04204 D50 3.12969 -0.00002 -0.00097 0.00027 -0.00070 3.12900 D51 -1.05083 -0.00001 -0.00078 0.00019 -0.00060 -1.05143 D52 -0.96602 0.00001 -0.00109 0.00069 -0.00041 -0.96642 D53 1.12094 0.00001 -0.00106 0.00066 -0.00040 1.12053 D54 -3.05959 0.00002 -0.00088 0.00058 -0.00030 -3.05989 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009754 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-3.038880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008647 -0.004389 0.001375 2 6 0 0.000366 -0.031903 1.554846 3 6 0 1.409253 -0.031756 2.178645 4 6 0 1.436641 0.317519 3.669788 5 1 0 2.462475 0.344630 4.045327 6 1 0 0.992325 1.300436 3.851648 7 1 0 0.889119 -0.409757 4.273013 8 1 0 1.871950 -1.013448 2.030901 9 1 0 2.041977 0.685087 1.647326 10 6 0 -0.854170 -1.190496 2.088421 11 1 0 -0.406452 -2.160673 1.855763 12 1 0 -0.972079 -1.137652 3.172375 13 1 0 -1.855720 -1.172535 1.650463 14 1 0 -0.490013 0.899875 1.867864 15 6 0 0.797882 -1.155392 -0.638068 16 1 0 1.868004 -1.071501 -0.431296 17 1 0 0.463511 -2.132122 -0.281937 18 1 0 0.675011 -1.144037 -1.724135 19 6 0 0.482462 1.345290 -0.554057 20 1 0 1.537699 1.529170 -0.335314 21 1 0 0.367703 1.378093 -1.640740 22 1 0 -0.094824 2.173245 -0.133647 23 1 0 -1.038782 -0.121278 -0.304178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553736 0.000000 3 C 2.589006 1.540808 0.000000 4 C 3.949689 2.580302 1.531748 0.000000 5 H 4.743061 3.522251 2.176107 1.092749 0.000000 6 H 4.182678 2.834503 2.178877 1.093899 1.764204 7 H 4.380234 2.884630 2.190846 1.092058 1.759656 8 H 2.934122 2.166307 1.095279 2.155671 2.500201 9 H 2.705358 2.165826 1.093847 2.142870 2.458279 10 C 2.550894 1.535341 2.544386 3.165855 4.145626 11 H 2.874129 2.188084 2.816616 3.581774 4.393344 12 H 3.507327 2.187402 2.807356 2.857774 3.841271 13 H 2.749530 2.180651 3.498629 4.139755 5.165652 14 H 2.133105 1.098482 2.138161 2.701492 3.710366 15 C 1.535118 2.589813 3.093574 4.597293 5.191832 16 H 2.187040 2.917807 2.846632 4.351361 4.732755 17 H 2.194177 2.828285 3.370523 4.750142 5.371719 18 H 2.172608 3.527563 4.124072 5.640091 6.220759 19 C 1.534484 2.564478 3.197320 4.450577 5.106476 20 H 2.191612 2.893621 2.961921 4.185589 4.631237 21 H 2.176401 3.512093 4.202404 5.519887 6.147151 22 H 2.184268 2.778983 3.531426 4.500580 5.229477 23 H 1.097330 2.131616 3.487879 4.702411 5.603040 6 7 8 9 10 6 H 0.000000 7 H 1.764359 0.000000 8 H 3.072933 2.521402 0.000000 9 H 2.517828 3.069527 1.749588 0.000000 10 C 3.566966 2.901905 2.732469 3.478511 0.000000 11 H 4.233132 3.253814 2.556935 3.759866 1.093537 12 H 3.203836 2.281511 3.067066 3.838317 1.091627 13 H 4.367168 3.872175 3.750409 4.317732 1.093267 14 H 2.508619 3.066249 3.044052 2.550635 2.133285 15 C 5.121176 4.968200 2.880480 3.187187 3.188142 16 H 4.973581 4.850428 2.462884 2.727002 3.711249 17 H 5.398946 4.888277 2.929906 3.761685 2.870809 18 H 6.096350 6.045725 3.943350 4.071982 4.108058 19 C 4.435337 5.152298 3.765146 2.777416 3.898652 20 H 4.228523 5.041506 3.489355 2.213060 4.357994 21 H 5.528337 6.200062 4.632836 3.754308 4.690124 22 H 4.222116 5.201798 4.325330 3.154742 4.102310 23 H 4.839169 4.975008 3.836785 3.734926 2.627135 11 12 13 14 15 11 H 0.000000 12 H 1.760673 0.000000 13 H 1.766052 1.760185 0.000000 14 H 3.061712 2.466911 2.491446 0.000000 15 C 2.946218 4.201493 3.504179 3.487476 0.000000 16 H 3.404421 4.588779 4.267323 3.838321 1.093140 17 H 2.308119 3.870679 3.167619 3.837168 1.092078 18 H 3.875407 5.166116 4.218213 4.293870 1.093054 19 C 4.346168 4.708183 4.082456 2.647604 2.521895 20 H 4.711208 5.070976 4.770515 3.059676 2.801046 21 H 5.034651 5.593752 4.720311 3.643443 2.758433 22 H 4.778881 4.760398 4.180676 2.404931 3.482985 23 H 3.037156 3.622690 2.364984 2.462046 2.134059 16 17 18 19 20 16 H 0.000000 17 H 1.766303 0.000000 18 H 1.760661 1.760959 0.000000 19 C 2.788490 3.488094 2.757337 0.000000 20 H 2.623319 3.815990 3.133542 1.093245 0.000000 21 H 3.116757 3.765253 2.542151 1.093218 1.759503 22 H 3.803902 4.343951 3.758545 1.093396 1.766531 23 H 3.060799 2.510154 2.449368 2.127780 3.059935 21 22 23 21 H 0.000000 22 H 1.765652 0.000000 23 H 2.452084 2.486961 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.250655 0.126744 -0.287611 2 6 0 0.287183 0.244831 -0.475242 3 6 0 1.097677 -0.561720 0.557552 4 6 0 2.567458 -0.769712 0.179747 5 1 0 3.078903 -1.383169 0.925531 6 1 0 2.657416 -1.278597 -0.784390 7 1 0 3.111461 0.174445 0.107504 8 1 0 1.043978 -0.062811 1.531124 9 1 0 0.636845 -1.544303 0.694175 10 6 0 0.733051 1.713262 -0.521989 11 1 0 0.592882 2.206950 0.443645 12 1 0 1.788602 1.805188 -0.784692 13 1 0 0.161783 2.272510 -1.267728 14 1 0 0.502225 -0.187932 -1.461718 15 6 0 -1.741463 0.536704 1.107963 16 1 0 -1.392749 -0.158526 1.876083 17 1 0 -1.405507 1.538152 1.385220 18 1 0 -2.833977 0.537430 1.142303 19 6 0 -1.775973 -1.267849 -0.653387 20 1 0 -1.420424 -2.033368 0.041415 21 1 0 -2.868626 -1.289152 -0.625445 22 1 0 -1.463400 -1.559346 -1.659787 23 1 0 -1.693086 0.828968 -1.005435 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3299508 1.6620015 1.4270880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5494778091 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.08D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000276 -0.000023 -0.000141 Ang= -0.04 deg. 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. SCF Done: E(RB3LYP) = -276.479412653 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008287 -0.000005198 0.000029241 2 6 -0.000025394 0.000004987 -0.000044716 3 6 0.000015801 0.000015919 0.000009689 4 6 -0.000003675 -0.000008854 -0.000003367 5 1 -0.000001713 0.000001773 -0.000001063 6 1 0.000000424 -0.000005472 0.000002950 7 1 0.000000587 0.000002717 0.000002470 8 1 -0.000001099 0.000008880 -0.000002277 9 1 -0.000001823 -0.000012284 0.000003756 10 6 0.000005758 0.000006000 0.000014068 11 1 -0.000006127 0.000004286 0.000002842 12 1 0.000003464 -0.000004075 -0.000002484 13 1 -0.000000971 -0.000005140 -0.000001172 14 1 0.000010187 -0.000015758 0.000004779 15 6 -0.000011507 0.000019158 0.000000686 16 1 0.000000918 -0.000010288 -0.000003477 17 1 0.000010364 0.000002222 -0.000004922 18 1 -0.000000699 -0.000002772 0.000000397 19 6 0.000004953 -0.000002788 -0.000014403 20 1 -0.000008711 0.000002210 -0.000000009 21 1 0.000002476 0.000003731 0.000006395 22 1 0.000000300 -0.000004405 0.000001409 23 1 0.000014774 0.000005150 -0.000000793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044716 RMS 0.000009938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016371 RMS 0.000005000 Search for a local minimum. Step number 7 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.84D-07 DEPred=-3.04D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00225 0.00255 0.00269 0.00342 Eigenvalues --- 0.00463 0.03144 0.03459 0.03552 0.04616 Eigenvalues --- 0.04737 0.04794 0.04995 0.05155 0.05297 Eigenvalues --- 0.05324 0.05332 0.05364 0.05395 0.05435 Eigenvalues --- 0.05469 0.05526 0.08631 0.12323 0.14287 Eigenvalues --- 0.15913 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16016 0.16043 Eigenvalues --- 0.16202 0.17388 0.17491 0.17925 0.18802 Eigenvalues --- 0.23367 0.27349 0.28443 0.28546 0.28640 Eigenvalues --- 0.29017 0.29210 0.31690 0.31793 0.32065 Eigenvalues --- 0.32095 0.32120 0.32139 0.32157 0.32164 Eigenvalues --- 0.32213 0.32237 0.32263 0.32273 0.32371 Eigenvalues --- 0.32435 0.32846 0.33433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-4.01497576D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07351 -0.02482 -0.09937 0.01864 0.02704 RFO-DIIS coefs: 0.00500 Iteration 1 RMS(Cart)= 0.00064231 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93614 -0.00001 -0.00019 0.00012 -0.00007 2.93606 R2 2.90095 -0.00000 -0.00006 0.00005 -0.00001 2.90094 R3 2.89975 0.00000 0.00000 0.00000 0.00000 2.89976 R4 2.07365 -0.00001 -0.00000 -0.00005 -0.00005 2.07361 R5 2.91170 0.00001 -0.00009 0.00013 0.00004 2.91175 R6 2.90137 0.00000 -0.00002 0.00003 0.00001 2.90139 R7 2.07583 -0.00002 0.00001 -0.00006 -0.00005 2.07578 R8 2.89458 -0.00000 -0.00002 0.00002 -0.00000 2.89458 R9 2.06978 -0.00001 -0.00003 -0.00000 -0.00003 2.06975 R10 2.06707 -0.00001 0.00000 -0.00004 -0.00004 2.06703 R11 2.06500 -0.00000 0.00000 -0.00001 -0.00001 2.06499 R12 2.06717 -0.00000 -0.00002 0.00001 -0.00001 2.06716 R13 2.06369 -0.00000 -0.00000 -0.00000 -0.00001 2.06368 R14 2.06649 -0.00001 -0.00000 -0.00002 -0.00003 2.06646 R15 2.06288 -0.00000 0.00001 -0.00002 -0.00001 2.06286 R16 2.06598 0.00000 0.00000 0.00001 0.00001 2.06598 R17 2.06573 -0.00000 -0.00001 0.00001 -0.00000 2.06573 R18 2.06373 -0.00001 0.00001 -0.00003 -0.00002 2.06371 R19 2.06557 -0.00000 -0.00000 0.00000 -0.00000 2.06557 R20 2.06593 -0.00001 0.00000 -0.00003 -0.00003 2.06591 R21 2.06588 -0.00001 0.00000 -0.00002 -0.00002 2.06586 R22 2.06622 -0.00000 -0.00000 -0.00001 -0.00001 2.06621 A1 1.98880 0.00001 -0.00000 0.00011 0.00011 1.98891 A2 1.95965 0.00000 -0.00001 0.00005 0.00005 1.95970 A3 1.84568 -0.00000 0.00010 -0.00009 0.00001 1.84568 A4 1.92832 -0.00001 -0.00001 -0.00003 -0.00004 1.92828 A5 1.87013 -0.00000 -0.00004 -0.00002 -0.00005 1.87008 A6 1.86256 -0.00000 -0.00003 -0.00005 -0.00008 1.86247 A7 1.98221 0.00000 -0.00001 0.00008 0.00007 1.98228 A8 1.94314 0.00001 -0.00002 0.00014 0.00013 1.94326 A9 1.84654 0.00000 0.00011 -0.00007 0.00004 1.84658 A10 1.94797 -0.00001 -0.00006 0.00004 -0.00003 1.94795 A11 1.86790 -0.00000 -0.00001 -0.00012 -0.00013 1.86776 A12 1.86774 -0.00000 0.00001 -0.00010 -0.00009 1.86765 A13 1.99379 -0.00001 -0.00001 0.00003 0.00001 1.99380 A14 1.90878 0.00000 0.00005 -0.00005 -0.00000 1.90877 A15 1.90957 0.00000 0.00001 0.00001 0.00002 1.90959 A16 1.90513 0.00000 -0.00003 -0.00000 -0.00003 1.90510 A17 1.88923 0.00000 -0.00004 0.00008 0.00004 1.88928 A18 1.85198 -0.00000 0.00002 -0.00008 -0.00005 1.85193 A19 1.93585 -0.00000 0.00001 -0.00003 -0.00001 1.93583 A20 1.93850 0.00000 0.00004 -0.00001 0.00003 1.93852 A21 1.95726 0.00001 0.00006 -0.00001 0.00005 1.95731 A22 1.87746 -0.00000 -0.00004 0.00001 -0.00003 1.87743 A23 1.87272 -0.00000 -0.00010 0.00009 -0.00001 1.87271 A24 1.87856 -0.00000 0.00001 -0.00004 -0.00003 1.87853 A25 1.94730 0.00000 0.00006 -0.00003 0.00004 1.94734 A26 1.94838 -0.00000 0.00007 -0.00006 0.00001 1.94839 A27 1.93721 0.00000 0.00005 -0.00001 0.00004 1.93725 A28 1.87385 -0.00000 -0.00004 -0.00000 -0.00004 1.87380 A29 1.88013 -0.00001 -0.00003 -0.00002 -0.00004 1.88008 A30 1.87343 -0.00000 -0.00014 0.00013 -0.00000 1.87342 A31 1.94654 0.00001 0.00008 0.00003 0.00011 1.94665 A32 1.95772 0.00001 0.00005 0.00001 0.00005 1.95777 A33 1.92655 -0.00000 0.00004 -0.00004 0.00000 1.92656 A34 1.88250 -0.00001 -0.00002 -0.00007 -0.00009 1.88241 A35 1.87255 -0.00001 -0.00005 0.00003 -0.00003 1.87252 A36 1.87433 -0.00001 -0.00010 0.00004 -0.00006 1.87427 A37 1.95364 0.00000 0.00005 -0.00003 0.00002 1.95366 A38 1.93241 0.00001 0.00007 -0.00002 0.00005 1.93246 A39 1.94317 -0.00001 0.00004 -0.00008 -0.00004 1.94313 A40 1.87043 -0.00000 -0.00005 0.00004 -0.00001 1.87042 A41 1.88107 -0.00000 -0.00004 0.00001 -0.00002 1.88105 A42 1.87974 0.00000 -0.00009 0.00008 -0.00001 1.87974 D1 0.98410 -0.00000 0.00033 0.00016 0.00049 0.98459 D2 -1.23244 0.00000 0.00044 -0.00008 0.00036 -1.23208 D3 3.02772 -0.00000 0.00038 0.00001 0.00039 3.02810 D4 -1.22497 0.00000 0.00036 0.00006 0.00042 -1.22455 D5 2.84168 0.00000 0.00047 -0.00018 0.00029 2.84197 D6 0.81865 -0.00000 0.00041 -0.00009 0.00032 0.81897 D7 3.03348 0.00000 0.00034 0.00014 0.00049 3.03396 D8 0.81693 0.00000 0.00045 -0.00009 0.00036 0.81729 D9 -1.20609 0.00000 0.00039 -0.00001 0.00039 -1.20571 D10 -1.17022 0.00000 -0.00023 -0.00004 -0.00028 -1.17050 D11 0.94361 -0.00000 -0.00018 -0.00010 -0.00028 0.94333 D12 3.03306 -0.00000 -0.00025 -0.00007 -0.00032 3.03274 D13 1.05510 0.00000 -0.00026 0.00010 -0.00016 1.05494 D14 -3.11425 0.00000 -0.00020 0.00004 -0.00016 -3.11441 D15 -1.02481 0.00000 -0.00027 0.00007 -0.00020 -1.02500 D16 3.07775 -0.00000 -0.00033 0.00001 -0.00031 3.07744 D17 -1.09160 -0.00000 -0.00027 -0.00004 -0.00031 -1.09191 D18 0.99784 -0.00000 -0.00034 -0.00001 -0.00035 0.99749 D19 1.17169 0.00000 -0.00010 0.00000 -0.00010 1.17159 D20 -3.02571 0.00000 -0.00009 0.00003 -0.00006 -3.02577 D21 -0.93507 0.00000 -0.00012 0.00006 -0.00006 -0.93513 D22 -1.06958 -0.00001 -0.00008 -0.00017 -0.00025 -1.06984 D23 1.01620 -0.00000 -0.00007 -0.00014 -0.00021 1.01600 D24 3.10684 -0.00000 -0.00010 -0.00011 -0.00021 3.10663 D25 -3.09696 -0.00000 -0.00001 -0.00011 -0.00012 -3.09708 D26 -1.01117 0.00000 0.00001 -0.00008 -0.00007 -1.01125 D27 1.07947 0.00000 -0.00003 -0.00005 -0.00007 1.07939 D28 2.86953 0.00000 0.00092 -0.00006 0.00086 2.87039 D29 -1.27284 -0.00000 0.00091 -0.00008 0.00083 -1.27201 D30 0.74878 -0.00000 0.00097 -0.00019 0.00078 0.74956 D31 -1.19964 0.00001 0.00084 0.00023 0.00107 -1.19857 D32 0.94118 0.00001 0.00082 0.00021 0.00104 0.94221 D33 2.96279 0.00001 0.00088 0.00010 0.00099 2.96378 D34 0.83840 0.00000 0.00080 0.00006 0.00086 0.83926 D35 2.97922 -0.00000 0.00079 0.00004 0.00083 2.98005 D36 -1.28235 -0.00000 0.00085 -0.00007 0.00078 -1.28157 D37 1.17627 0.00000 0.00026 0.00004 0.00031 1.17658 D38 -3.01017 -0.00000 0.00031 -0.00003 0.00028 -3.00988 D39 -0.92083 0.00000 0.00022 0.00009 0.00031 -0.92052 D40 -1.05882 -0.00000 0.00035 -0.00021 0.00014 -1.05868 D41 1.03793 -0.00001 0.00039 -0.00028 0.00012 1.03804 D42 3.12726 -0.00000 0.00030 -0.00016 0.00014 3.12741 D43 -3.09695 0.00000 0.00039 -0.00002 0.00037 -3.09659 D44 -1.00021 0.00000 0.00044 -0.00009 0.00034 -0.99986 D45 1.08913 0.00001 0.00035 0.00003 0.00037 1.08950 D46 -3.09834 -0.00000 0.00039 0.00009 0.00048 -3.09787 D47 -1.01139 -0.00000 0.00038 0.00007 0.00045 -1.01094 D48 1.09137 -0.00000 0.00046 -0.00000 0.00046 1.09184 D49 1.04204 0.00000 0.00036 0.00013 0.00049 1.04253 D50 3.12900 0.00000 0.00035 0.00012 0.00046 3.12946 D51 -1.05143 -0.00000 0.00044 0.00004 0.00048 -1.05095 D52 -0.96642 0.00000 0.00037 0.00018 0.00055 -0.96588 D53 1.12053 0.00000 0.00036 0.00016 0.00052 1.12105 D54 -3.05989 0.00000 0.00045 0.00009 0.00054 -3.05936 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002654 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-1.983008D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008686 -0.004347 0.001311 2 6 0 0.000420 -0.031707 1.554746 3 6 0 1.409292 -0.031199 2.178638 4 6 0 1.436415 0.317058 3.670024 5 1 0 2.462247 0.344951 4.045504 6 1 0 0.991139 1.299397 3.852626 7 1 0 0.889680 -0.411162 4.272815 8 1 0 1.872528 -1.012526 2.030275 9 1 0 2.041676 0.686286 1.647824 10 6 0 -0.853971 -1.190274 2.088627 11 1 0 -0.406065 -2.160456 1.856416 12 1 0 -0.972039 -1.137073 3.172539 13 1 0 -1.855472 -1.172709 1.650530 14 1 0 -0.490044 0.900012 1.867711 15 6 0 0.797555 -1.155564 -0.638183 16 1 0 1.867768 -1.071914 -0.431789 17 1 0 0.463173 -2.132204 -0.281849 18 1 0 0.674349 -1.144378 -1.724213 19 6 0 0.482760 1.345158 -0.554329 20 1 0 1.537998 1.528920 -0.335570 21 1 0 0.368053 1.377862 -1.641011 22 1 0 -0.094407 2.173253 -0.134043 23 1 0 -1.038753 -0.120977 -0.304215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553698 0.000000 3 C 2.589048 1.540831 0.000000 4 C 3.949831 2.580333 1.531748 0.000000 5 H 4.743149 3.522262 2.176095 1.092746 0.000000 6 H 4.183012 2.834362 2.178892 1.093893 1.764178 7 H 4.380342 2.884903 2.190878 1.092053 1.759643 8 H 2.933773 2.166315 1.095263 2.155636 2.500332 9 H 2.705740 2.165849 1.093827 2.142886 2.458100 10 C 2.550978 1.535348 2.544389 3.165239 4.145309 11 H 2.874411 2.188106 2.816572 3.580779 4.392764 12 H 3.507360 2.187411 2.807407 2.857033 3.840935 13 H 2.749560 2.180688 3.498661 4.139358 5.165452 14 H 2.133083 1.098454 2.138062 2.701743 3.710377 15 C 1.535111 2.589868 3.094010 4.597543 5.192270 16 H 2.187113 2.918106 2.847389 4.352032 4.733610 17 H 2.194200 2.828306 3.370959 4.750094 5.372018 18 H 2.172605 3.527576 4.124507 5.640420 6.221279 19 C 1.534486 2.564490 3.197175 4.451023 5.106588 20 H 2.191619 2.893613 2.961720 4.186134 4.631396 21 H 2.176434 3.512107 4.202303 5.520307 6.147275 22 H 2.184237 2.779001 3.531177 4.501089 5.229510 23 H 1.097305 2.131569 3.487914 4.702436 5.603047 6 7 8 9 10 6 H 0.000000 7 H 1.764331 0.000000 8 H 3.072913 2.521233 0.000000 9 H 2.518071 3.069538 1.749525 0.000000 10 C 3.565751 2.901381 2.732910 3.478585 0.000000 11 H 4.231738 3.252379 2.557334 3.760170 1.093524 12 H 3.202026 2.281130 3.067873 3.838212 1.091620 13 H 4.366203 3.871976 3.750714 4.317827 1.093271 14 H 2.508645 3.067140 3.044007 2.550223 2.133200 15 C 5.121686 4.967950 2.880398 3.188428 3.188140 16 H 4.974717 4.850418 2.462785 2.728792 3.711384 17 H 5.398936 4.887624 2.930167 3.762871 2.870760 18 H 6.097009 6.045521 3.943247 4.073272 4.107995 19 C 4.436417 5.152821 3.764347 2.777375 3.898780 20 H 4.229979 5.041969 3.488278 2.213048 4.358012 21 H 5.529415 6.200487 4.632033 3.754428 4.690295 22 H 4.223217 5.202694 4.324614 3.154199 4.102501 23 H 4.839137 4.975165 3.836699 3.735127 2.627401 11 12 13 14 15 11 H 0.000000 12 H 1.760630 0.000000 13 H 1.766016 1.760181 0.000000 14 H 3.061640 2.466701 2.491533 0.000000 15 C 2.946444 4.201596 3.503863 3.487521 0.000000 16 H 3.404574 4.589110 4.267169 3.838681 1.093139 17 H 2.308365 3.870777 3.167150 3.837130 1.092068 18 H 3.875644 5.166123 4.217783 4.293863 1.093054 19 C 4.346381 4.708233 4.082694 2.647788 2.521852 20 H 4.711229 5.070960 4.770644 3.059890 2.801122 21 H 5.034972 5.593836 4.720563 3.643596 2.758329 22 H 4.779130 4.760460 4.181091 2.405138 3.482926 23 H 3.037778 3.622806 2.365206 2.461861 2.133994 16 17 18 19 20 16 H 0.000000 17 H 1.766234 0.000000 18 H 1.760641 1.760912 0.000000 19 C 2.788459 3.488076 2.757376 0.000000 20 H 2.623423 3.816015 3.133806 1.093230 0.000000 21 H 3.116531 3.765226 2.542132 1.093208 1.759478 22 H 3.803931 4.343927 3.758497 1.093390 1.766500 23 H 3.060788 2.510243 2.449177 2.127700 3.059868 21 22 23 21 H 0.000000 22 H 1.765635 0.000000 23 H 2.452069 2.486813 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.250682 0.126793 -0.287651 2 6 0 0.287136 0.244627 -0.475289 3 6 0 1.097601 -0.562237 0.557318 4 6 0 2.567618 -0.769362 0.179956 5 1 0 3.078901 -1.383469 0.925313 6 1 0 2.658202 -1.277193 -0.784670 7 1 0 3.111401 0.175011 0.108961 8 1 0 1.043344 -0.063955 1.531162 9 1 0 0.637124 -1.545063 0.693223 10 6 0 0.733438 1.712934 -0.521987 11 1 0 0.593729 2.206570 0.443725 12 1 0 1.788934 1.804583 -0.784978 13 1 0 0.162126 2.272488 -1.267469 14 1 0 0.502127 -0.188077 -1.461772 15 6 0 -1.741617 0.537206 1.107738 16 1 0 -1.393346 -0.157918 1.876153 17 1 0 -1.405403 1.538581 1.384901 18 1 0 -2.834138 0.538352 1.141860 19 6 0 -1.776253 -1.267796 -0.653087 20 1 0 -1.420773 -2.033233 0.041817 21 1 0 -2.868897 -1.288968 -0.625095 22 1 0 -1.463766 -1.559528 -1.659440 23 1 0 -1.693010 0.828835 -1.005677 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3305520 1.6618449 1.4269566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5479024871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.08D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000033 0.000016 0.000040 Ang= 0.01 deg. 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. SCF Done: E(RB3LYP) = -276.479412670 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001133 -0.000004344 0.000007523 2 6 -0.000008478 0.000005088 -0.000007811 3 6 0.000003617 -0.000002428 0.000005337 4 6 0.000000508 -0.000002917 -0.000001725 5 1 0.000000536 0.000000279 -0.000001380 6 1 -0.000001404 0.000000921 0.000001326 7 1 0.000001201 -0.000000180 -0.000000608 8 1 0.000002082 -0.000003818 -0.000002210 9 1 -0.000001127 0.000000471 -0.000001548 10 6 0.000001464 -0.000000989 -0.000001039 11 1 0.000000922 -0.000004165 -0.000001855 12 1 0.000001945 0.000001107 -0.000002557 13 1 0.000001414 -0.000000544 -0.000002388 14 1 -0.000000980 0.000003555 -0.000000108 15 6 -0.000002517 0.000003812 0.000000879 16 1 0.000002501 0.000000202 0.000001521 17 1 0.000001104 -0.000002726 0.000001478 18 1 -0.000000623 0.000002325 -0.000000167 19 6 0.000002349 0.000005017 0.000000078 20 1 0.000000072 0.000000969 0.000000768 21 1 -0.000001373 -0.000001160 0.000001509 22 1 -0.000001405 0.000001075 0.000002265 23 1 -0.000002941 -0.000001549 0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008478 RMS 0.000002677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015927 RMS 0.000002325 Search for a local minimum. Step number 8 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.71D-08 DEPred=-1.98D-08 R= 8.62D-01 Trust test= 8.62D-01 RLast= 3.55D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00216 0.00249 0.00266 0.00352 Eigenvalues --- 0.00485 0.03145 0.03543 0.03691 0.04663 Eigenvalues --- 0.04762 0.04968 0.05017 0.05155 0.05302 Eigenvalues --- 0.05316 0.05332 0.05377 0.05419 0.05434 Eigenvalues --- 0.05469 0.05532 0.08686 0.12336 0.14468 Eigenvalues --- 0.15636 0.15937 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16019 0.16041 Eigenvalues --- 0.16221 0.17378 0.17698 0.18088 0.18874 Eigenvalues --- 0.23657 0.26978 0.28354 0.28489 0.28683 Eigenvalues --- 0.28908 0.29386 0.31777 0.31807 0.32089 Eigenvalues --- 0.32094 0.32133 0.32150 0.32157 0.32195 Eigenvalues --- 0.32216 0.32234 0.32263 0.32298 0.32457 Eigenvalues --- 0.32667 0.32965 0.34192 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-2.48943085D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.03283 0.03532 -0.07716 -0.00345 0.01246 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009332 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93606 -0.00002 -0.00001 -0.00004 -0.00005 2.93601 R2 2.90094 -0.00000 0.00000 -0.00001 -0.00001 2.90093 R3 2.89976 0.00000 -0.00000 0.00001 0.00001 2.89976 R4 2.07361 0.00000 -0.00003 0.00003 0.00000 2.07361 R5 2.91175 0.00000 0.00002 -0.00001 0.00001 2.91176 R6 2.90139 -0.00000 -0.00000 -0.00000 -0.00001 2.90138 R7 2.07578 0.00000 -0.00002 0.00002 0.00001 2.07578 R8 2.89458 -0.00000 -0.00001 -0.00000 -0.00001 2.89458 R9 2.06975 0.00000 -0.00001 0.00002 0.00001 2.06976 R10 2.06703 0.00000 -0.00003 0.00003 0.00000 2.06703 R11 2.06499 -0.00000 -0.00002 0.00002 -0.00000 2.06499 R12 2.06716 0.00000 -0.00002 0.00002 0.00000 2.06716 R13 2.06368 -0.00000 -0.00002 0.00002 -0.00000 2.06368 R14 2.06646 0.00000 -0.00002 0.00003 0.00001 2.06647 R15 2.06286 -0.00000 -0.00002 0.00002 -0.00001 2.06286 R16 2.06598 -0.00000 -0.00001 0.00001 0.00000 2.06598 R17 2.06573 0.00000 -0.00001 0.00002 0.00001 2.06574 R18 2.06371 0.00000 -0.00002 0.00003 0.00001 2.06372 R19 2.06557 -0.00000 -0.00002 0.00002 -0.00000 2.06557 R20 2.06591 0.00000 -0.00002 0.00002 0.00000 2.06591 R21 2.06586 -0.00000 -0.00002 0.00001 -0.00000 2.06586 R22 2.06621 0.00000 -0.00002 0.00002 0.00000 2.06621 A1 1.98891 -0.00000 0.00001 -0.00004 -0.00002 1.98889 A2 1.95970 -0.00000 0.00002 -0.00003 -0.00001 1.95969 A3 1.84568 0.00000 -0.00003 0.00004 0.00001 1.84569 A4 1.92828 0.00000 0.00000 0.00000 0.00000 1.92828 A5 1.87008 0.00000 0.00001 0.00000 0.00001 1.87009 A6 1.86247 -0.00000 -0.00001 0.00003 0.00002 1.86249 A7 1.98228 -0.00000 0.00000 -0.00004 -0.00004 1.98224 A8 1.94326 -0.00000 -0.00000 -0.00002 -0.00002 1.94324 A9 1.84658 0.00000 -0.00001 0.00003 0.00002 1.84660 A10 1.94795 0.00000 0.00000 -0.00001 -0.00001 1.94794 A11 1.86776 0.00000 0.00001 0.00001 0.00002 1.86778 A12 1.86765 0.00000 -0.00001 0.00004 0.00003 1.86768 A13 1.99380 0.00000 0.00001 0.00000 0.00002 1.99382 A14 1.90877 -0.00000 0.00002 -0.00002 0.00000 1.90877 A15 1.90959 -0.00000 -0.00001 -0.00002 -0.00002 1.90956 A16 1.90510 -0.00000 0.00001 0.00001 0.00001 1.90511 A17 1.88928 -0.00000 -0.00001 0.00002 0.00000 1.88928 A18 1.85193 0.00000 -0.00002 0.00001 -0.00001 1.85193 A19 1.93583 -0.00000 -0.00000 -0.00001 -0.00001 1.93582 A20 1.93852 0.00000 0.00001 -0.00000 0.00001 1.93853 A21 1.95731 0.00000 0.00001 0.00000 0.00001 1.95731 A22 1.87743 0.00000 -0.00000 0.00000 -0.00000 1.87742 A23 1.87271 0.00000 0.00000 0.00000 0.00000 1.87271 A24 1.87853 -0.00000 -0.00001 0.00000 -0.00000 1.87853 A25 1.94734 0.00000 0.00000 0.00001 0.00001 1.94735 A26 1.94839 -0.00000 0.00000 -0.00002 -0.00001 1.94837 A27 1.93725 -0.00000 -0.00000 -0.00001 -0.00001 1.93724 A28 1.87380 0.00000 -0.00001 0.00001 0.00001 1.87381 A29 1.88008 -0.00000 -0.00001 -0.00000 -0.00001 1.88007 A30 1.87342 0.00000 0.00001 0.00001 0.00001 1.87344 A31 1.94665 -0.00000 0.00003 -0.00002 0.00000 1.94665 A32 1.95777 0.00000 0.00000 0.00001 0.00001 1.95778 A33 1.92656 -0.00000 -0.00001 0.00000 -0.00000 1.92655 A34 1.88241 -0.00000 -0.00002 -0.00000 -0.00002 1.88239 A35 1.87252 0.00000 -0.00000 0.00001 0.00000 1.87252 A36 1.87427 0.00000 -0.00001 0.00001 0.00001 1.87427 A37 1.95366 0.00000 0.00000 0.00000 0.00001 1.95367 A38 1.93246 -0.00000 0.00001 -0.00002 -0.00001 1.93245 A39 1.94313 -0.00000 -0.00001 0.00000 -0.00000 1.94313 A40 1.87042 0.00000 -0.00000 0.00001 0.00001 1.87043 A41 1.88105 0.00000 -0.00000 0.00000 -0.00000 1.88105 A42 1.87974 0.00000 0.00000 0.00000 0.00001 1.87974 D1 0.98459 -0.00000 -0.00008 -0.00005 -0.00013 0.98446 D2 -1.23208 0.00000 -0.00009 0.00001 -0.00007 -1.23216 D3 3.02810 -0.00000 -0.00007 -0.00004 -0.00011 3.02799 D4 -1.22455 -0.00000 -0.00011 -0.00000 -0.00011 -1.22466 D5 2.84197 0.00000 -0.00012 0.00006 -0.00005 2.84191 D6 0.81897 -0.00000 -0.00010 0.00001 -0.00009 0.81887 D7 3.03396 -0.00000 -0.00008 -0.00005 -0.00013 3.03383 D8 0.81729 -0.00000 -0.00009 0.00002 -0.00007 0.81722 D9 -1.20571 -0.00000 -0.00007 -0.00004 -0.00011 -1.20582 D10 -1.17050 0.00000 -0.00006 0.00006 -0.00000 -1.17050 D11 0.94333 -0.00000 -0.00006 0.00004 -0.00002 0.94331 D12 3.03274 0.00000 -0.00007 0.00006 -0.00001 3.03274 D13 1.05494 -0.00000 -0.00002 -0.00001 -0.00003 1.05491 D14 -3.11441 -0.00000 -0.00002 -0.00003 -0.00004 -3.11446 D15 -1.02500 -0.00000 -0.00003 -0.00000 -0.00003 -1.02504 D16 3.07744 0.00000 -0.00003 0.00003 -0.00000 3.07743 D17 -1.09191 0.00000 -0.00003 0.00001 -0.00002 -1.09193 D18 0.99749 0.00000 -0.00004 0.00003 -0.00001 0.99749 D19 1.17159 -0.00000 0.00006 -0.00006 -0.00000 1.17159 D20 -3.02577 -0.00000 0.00006 -0.00006 0.00000 -3.02577 D21 -0.93513 -0.00000 0.00007 -0.00007 -0.00000 -0.93513 D22 -1.06984 0.00000 0.00002 0.00001 0.00003 -1.06980 D23 1.01600 0.00000 0.00003 0.00001 0.00003 1.01603 D24 3.10663 0.00000 0.00003 0.00000 0.00003 3.10666 D25 -3.09708 -0.00000 0.00002 -0.00001 0.00001 -3.09706 D26 -1.01125 -0.00000 0.00003 -0.00001 0.00001 -1.01123 D27 1.07939 -0.00000 0.00003 -0.00002 0.00001 1.07940 D28 2.87039 0.00000 -0.00002 0.00004 0.00001 2.87041 D29 -1.27201 0.00000 0.00001 0.00003 0.00004 -1.27197 D30 0.74956 0.00000 -0.00001 0.00003 0.00002 0.74958 D31 -1.19857 -0.00000 -0.00002 -0.00004 -0.00005 -1.19863 D32 0.94221 -0.00000 0.00001 -0.00004 -0.00003 0.94219 D33 2.96378 -0.00000 -0.00000 -0.00005 -0.00005 2.96373 D34 0.83926 0.00000 -0.00002 0.00002 -0.00001 0.83926 D35 2.98005 0.00000 0.00001 0.00001 0.00002 2.98007 D36 -1.28157 0.00000 -0.00001 0.00001 0.00000 -1.28157 D37 1.17658 -0.00000 0.00010 -0.00005 0.00005 1.17662 D38 -3.00988 -0.00000 0.00010 -0.00004 0.00005 -3.00983 D39 -0.92052 -0.00000 0.00011 -0.00005 0.00005 -0.92047 D40 -1.05868 0.00000 0.00009 0.00003 0.00012 -1.05857 D41 1.03804 0.00000 0.00009 0.00004 0.00013 1.03817 D42 3.12741 0.00000 0.00010 0.00003 0.00013 3.12753 D43 -3.09659 -0.00000 0.00008 -0.00000 0.00008 -3.09651 D44 -0.99986 -0.00000 0.00008 0.00001 0.00009 -0.99978 D45 1.08950 -0.00000 0.00009 -0.00000 0.00009 1.08958 D46 -3.09787 0.00000 0.00011 0.00004 0.00015 -3.09772 D47 -1.01094 0.00000 0.00010 0.00004 0.00014 -1.01080 D48 1.09184 0.00000 0.00011 0.00004 0.00015 1.09198 D49 1.04253 0.00000 0.00007 0.00006 0.00013 1.04266 D50 3.12946 -0.00000 0.00007 0.00005 0.00012 3.12958 D51 -1.05095 0.00000 0.00007 0.00006 0.00013 -1.05082 D52 -0.96588 -0.00000 0.00010 0.00003 0.00013 -0.96575 D53 1.12105 -0.00000 0.00009 0.00003 0.00012 1.12117 D54 -3.05936 -0.00000 0.00010 0.00003 0.00013 -3.05923 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.322649D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5351 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5345 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5317 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0931 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0921 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0931 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0932 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0932 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.9561 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.2823 -DE/DX = 0.0 ! ! A3 A(2,1,23) 105.7497 -DE/DX = 0.0 ! ! A4 A(15,1,19) 110.4821 -DE/DX = 0.0 ! ! A5 A(15,1,23) 107.1476 -DE/DX = 0.0 ! ! A6 A(19,1,23) 106.7119 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5761 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.3409 -DE/DX = 0.0 ! ! A9 A(1,2,14) 105.8014 -DE/DX = 0.0 ! ! A10 A(3,2,10) 111.6093 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.015 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.0084 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2364 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3647 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4114 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.154 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.2475 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.1079 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9151 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0692 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1454 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5687 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2983 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6318 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.5743 -DE/DX = 0.0 ! ! A26 A(2,10,12) 111.6344 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.9961 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.361 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7207 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3393 -DE/DX = 0.0 ! ! A31 A(1,15,16) 111.5349 -DE/DX = 0.0 ! ! A32 A(1,15,17) 112.1719 -DE/DX = 0.0 ! ! A33 A(1,15,18) 110.3836 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8543 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.2874 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.3877 -DE/DX = 0.0 ! ! A37 A(1,19,20) 111.9366 -DE/DX = 0.0 ! ! A38 A(1,19,21) 110.7219 -DE/DX = 0.0 ! ! A39 A(1,19,22) 111.3334 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.1672 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.7763 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.7009 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 56.4127 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) -70.5931 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 173.4976 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -70.1615 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) 162.8327 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 46.9234 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 173.8333 -DE/DX = 0.0 ! ! D8 D(23,1,2,10) 46.8274 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) -69.0819 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -67.0647 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) 54.049 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 173.7633 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 60.4436 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) -178.4428 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -58.7284 -DE/DX = 0.0 ! ! D16 D(23,1,15,16) 176.3242 -DE/DX = 0.0 ! ! D17 D(23,1,15,17) -62.5621 -DE/DX = 0.0 ! ! D18 D(23,1,15,18) 57.1522 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) 67.127 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) -173.3637 -DE/DX = 0.0 ! ! D21 D(2,1,19,22) -53.5791 -DE/DX = 0.0 ! ! D22 D(15,1,19,20) -61.2971 -DE/DX = 0.0 ! ! D23 D(15,1,19,21) 58.2123 -DE/DX = 0.0 ! ! D24 D(15,1,19,22) 177.9969 -DE/DX = 0.0 ! ! D25 D(23,1,19,20) -177.4494 -DE/DX = 0.0 ! ! D26 D(23,1,19,21) -57.9401 -DE/DX = 0.0 ! ! D27 D(23,1,19,22) 61.8445 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 164.4614 -DE/DX = 0.0 ! ! D29 D(1,2,3,8) -72.8806 -DE/DX = 0.0 ! ! D30 D(1,2,3,9) 42.9465 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -68.6732 -DE/DX = 0.0 ! ! D32 D(10,2,3,8) 53.9848 -DE/DX = 0.0 ! ! D33 D(10,2,3,9) 169.8119 -DE/DX = 0.0 ! ! D34 D(14,2,3,4) 48.0862 -DE/DX = 0.0 ! ! D35 D(14,2,3,8) 170.7442 -DE/DX = 0.0 ! ! D36 D(14,2,3,9) -73.4287 -DE/DX = 0.0 ! ! D37 D(1,2,10,11) 67.413 -DE/DX = 0.0 ! ! D38 D(1,2,10,12) -172.4535 -DE/DX = 0.0 ! ! D39 D(1,2,10,13) -52.7418 -DE/DX = 0.0 ! ! D40 D(3,2,10,11) -60.658 -DE/DX = 0.0 ! ! D41 D(3,2,10,12) 59.4755 -DE/DX = 0.0 ! ! D42 D(3,2,10,13) 179.1871 -DE/DX = 0.0 ! ! D43 D(14,2,10,11) -177.4214 -DE/DX = 0.0 ! ! D44 D(14,2,10,12) -57.2879 -DE/DX = 0.0 ! ! D45 D(14,2,10,13) 62.4237 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -177.4947 -DE/DX = 0.0 ! ! D47 D(2,3,4,6) -57.9226 -DE/DX = 0.0 ! ! D48 D(2,3,4,7) 62.5577 -DE/DX = 0.0 ! ! D49 D(8,3,4,5) 59.7327 -DE/DX = 0.0 ! ! D50 D(8,3,4,6) 179.3048 -DE/DX = 0.0 ! ! D51 D(8,3,4,7) -60.2149 -DE/DX = 0.0 ! ! D52 D(9,3,4,5) -55.3406 -DE/DX = 0.0 ! ! D53 D(9,3,4,6) 64.2316 -DE/DX = 0.0 ! ! D54 D(9,3,4,7) -175.2881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008686 -0.004347 0.001311 2 6 0 0.000420 -0.031707 1.554746 3 6 0 1.409292 -0.031199 2.178638 4 6 0 1.436415 0.317058 3.670024 5 1 0 2.462247 0.344951 4.045504 6 1 0 0.991139 1.299397 3.852626 7 1 0 0.889680 -0.411162 4.272815 8 1 0 1.872528 -1.012526 2.030275 9 1 0 2.041676 0.686286 1.647824 10 6 0 -0.853971 -1.190274 2.088627 11 1 0 -0.406065 -2.160456 1.856416 12 1 0 -0.972039 -1.137073 3.172539 13 1 0 -1.855472 -1.172709 1.650530 14 1 0 -0.490044 0.900012 1.867711 15 6 0 0.797555 -1.155564 -0.638183 16 1 0 1.867768 -1.071914 -0.431789 17 1 0 0.463173 -2.132204 -0.281849 18 1 0 0.674349 -1.144378 -1.724213 19 6 0 0.482760 1.345158 -0.554329 20 1 0 1.537998 1.528920 -0.335570 21 1 0 0.368053 1.377862 -1.641011 22 1 0 -0.094407 2.173253 -0.134043 23 1 0 -1.038753 -0.120977 -0.304215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553698 0.000000 3 C 2.589048 1.540831 0.000000 4 C 3.949831 2.580333 1.531748 0.000000 5 H 4.743149 3.522262 2.176095 1.092746 0.000000 6 H 4.183012 2.834362 2.178892 1.093893 1.764178 7 H 4.380342 2.884903 2.190878 1.092053 1.759643 8 H 2.933773 2.166315 1.095263 2.155636 2.500332 9 H 2.705740 2.165849 1.093827 2.142886 2.458100 10 C 2.550978 1.535348 2.544389 3.165239 4.145309 11 H 2.874411 2.188106 2.816572 3.580779 4.392764 12 H 3.507360 2.187411 2.807407 2.857033 3.840935 13 H 2.749560 2.180688 3.498661 4.139358 5.165452 14 H 2.133083 1.098454 2.138062 2.701743 3.710377 15 C 1.535111 2.589868 3.094010 4.597543 5.192270 16 H 2.187113 2.918106 2.847389 4.352032 4.733610 17 H 2.194200 2.828306 3.370959 4.750094 5.372018 18 H 2.172605 3.527576 4.124507 5.640420 6.221279 19 C 1.534486 2.564490 3.197175 4.451023 5.106588 20 H 2.191619 2.893613 2.961720 4.186134 4.631396 21 H 2.176434 3.512107 4.202303 5.520307 6.147275 22 H 2.184237 2.779001 3.531177 4.501089 5.229510 23 H 1.097305 2.131569 3.487914 4.702436 5.603047 6 7 8 9 10 6 H 0.000000 7 H 1.764331 0.000000 8 H 3.072913 2.521233 0.000000 9 H 2.518071 3.069538 1.749525 0.000000 10 C 3.565751 2.901381 2.732910 3.478585 0.000000 11 H 4.231738 3.252379 2.557334 3.760170 1.093524 12 H 3.202026 2.281130 3.067873 3.838212 1.091620 13 H 4.366203 3.871976 3.750714 4.317827 1.093271 14 H 2.508645 3.067140 3.044007 2.550223 2.133200 15 C 5.121686 4.967950 2.880398 3.188428 3.188140 16 H 4.974717 4.850418 2.462785 2.728792 3.711384 17 H 5.398936 4.887624 2.930167 3.762871 2.870760 18 H 6.097009 6.045521 3.943247 4.073272 4.107995 19 C 4.436417 5.152821 3.764347 2.777375 3.898780 20 H 4.229979 5.041969 3.488278 2.213048 4.358012 21 H 5.529415 6.200487 4.632033 3.754428 4.690295 22 H 4.223217 5.202694 4.324614 3.154199 4.102501 23 H 4.839137 4.975165 3.836699 3.735127 2.627401 11 12 13 14 15 11 H 0.000000 12 H 1.760630 0.000000 13 H 1.766016 1.760181 0.000000 14 H 3.061640 2.466701 2.491533 0.000000 15 C 2.946444 4.201596 3.503863 3.487521 0.000000 16 H 3.404574 4.589110 4.267169 3.838681 1.093139 17 H 2.308365 3.870777 3.167150 3.837130 1.092068 18 H 3.875644 5.166123 4.217783 4.293863 1.093054 19 C 4.346381 4.708233 4.082694 2.647788 2.521852 20 H 4.711229 5.070960 4.770644 3.059890 2.801122 21 H 5.034972 5.593836 4.720563 3.643596 2.758329 22 H 4.779130 4.760460 4.181091 2.405138 3.482926 23 H 3.037778 3.622806 2.365206 2.461861 2.133994 16 17 18 19 20 16 H 0.000000 17 H 1.766234 0.000000 18 H 1.760641 1.760912 0.000000 19 C 2.788459 3.488076 2.757376 0.000000 20 H 2.623423 3.816015 3.133806 1.093230 0.000000 21 H 3.116531 3.765226 2.542132 1.093208 1.759478 22 H 3.803931 4.343927 3.758497 1.093390 1.766500 23 H 3.060788 2.510243 2.449177 2.127700 3.059868 21 22 23 21 H 0.000000 22 H 1.765635 0.000000 23 H 2.452069 2.486813 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.250682 0.126793 -0.287651 2 6 0 0.287136 0.244627 -0.475289 3 6 0 1.097601 -0.562237 0.557318 4 6 0 2.567618 -0.769362 0.179956 5 1 0 3.078901 -1.383469 0.925313 6 1 0 2.658202 -1.277193 -0.784670 7 1 0 3.111401 0.175011 0.108961 8 1 0 1.043344 -0.063955 1.531162 9 1 0 0.637124 -1.545063 0.693223 10 6 0 0.733438 1.712934 -0.521987 11 1 0 0.593729 2.206570 0.443725 12 1 0 1.788934 1.804583 -0.784978 13 1 0 0.162126 2.272488 -1.267469 14 1 0 0.502127 -0.188077 -1.461772 15 6 0 -1.741617 0.537206 1.107738 16 1 0 -1.393346 -0.157918 1.876153 17 1 0 -1.405403 1.538581 1.384901 18 1 0 -2.834138 0.538352 1.141860 19 6 0 -1.776253 -1.267796 -0.653087 20 1 0 -1.420773 -2.033233 0.041817 21 1 0 -2.868897 -1.288968 -0.625095 22 1 0 -1.463766 -1.559528 -1.659440 23 1 0 -1.693010 0.828835 -1.005677 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3305520 1.6618449 1.4269566 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.16950 -10.16779 -10.16041 -10.15528 -10.15375 Alpha occ. eigenvalues -- -10.15335 -10.15319 -0.82254 -0.76296 -0.71802 Alpha occ. eigenvalues -- -0.68276 -0.64032 -0.59894 -0.53694 -0.46344 Alpha occ. eigenvalues -- -0.45967 -0.44988 -0.42215 -0.41424 -0.39046 Alpha occ. eigenvalues -- -0.38448 -0.37935 -0.36683 -0.36121 -0.34436 Alpha occ. eigenvalues -- -0.33779 -0.31457 -0.30934 -0.30469 Alpha virt. eigenvalues -- 0.00199 0.01613 0.01950 0.02122 0.04246 Alpha virt. eigenvalues -- 0.04649 0.04749 0.05253 0.05547 0.06924 Alpha virt. eigenvalues -- 0.08143 0.08316 0.08505 0.08743 0.08989 Alpha virt. eigenvalues -- 0.09431 0.10819 0.11622 0.12213 0.12484 Alpha virt. eigenvalues -- 0.13660 0.13808 0.14812 0.16112 0.16634 Alpha virt. eigenvalues -- 0.17974 0.18285 0.18754 0.19703 0.19940 Alpha virt. eigenvalues -- 0.20881 0.21711 0.22059 0.22860 0.23194 Alpha virt. eigenvalues -- 0.23437 0.24172 0.24394 0.25125 0.25799 Alpha virt. eigenvalues -- 0.26539 0.26653 0.27248 0.27826 0.28777 Alpha virt. eigenvalues -- 0.29232 0.30517 0.32086 0.33727 0.39259 Alpha virt. eigenvalues -- 0.39599 0.40105 0.41270 0.41872 0.43332 Alpha virt. eigenvalues -- 0.44483 0.46923 0.47533 0.48834 0.49708 Alpha virt. eigenvalues -- 0.50621 0.51405 0.53378 0.54075 0.55132 Alpha virt. eigenvalues -- 0.57523 0.58207 0.59641 0.60237 0.60906 Alpha virt. eigenvalues -- 0.61098 0.62311 0.63377 0.63716 0.63951 Alpha virt. eigenvalues -- 0.64499 0.65568 0.67033 0.67672 0.68972 Alpha virt. eigenvalues -- 0.69887 0.72322 0.73105 0.73827 0.73977 Alpha virt. eigenvalues -- 0.74655 0.75302 0.76247 0.78173 0.80831 Alpha virt. eigenvalues -- 0.82763 0.84412 0.86008 0.87450 0.90170 Alpha virt. eigenvalues -- 0.91367 0.94529 0.95531 0.97163 0.98785 Alpha virt. eigenvalues -- 1.00410 1.02726 1.05823 1.08935 1.10742 Alpha virt. eigenvalues -- 1.11620 1.14249 1.15666 1.17032 1.18452 Alpha virt. eigenvalues -- 1.21081 1.22875 1.24497 1.24983 1.26569 Alpha virt. eigenvalues -- 1.28163 1.29244 1.31696 1.32865 1.33204 Alpha virt. eigenvalues -- 1.33685 1.38424 1.39254 1.43275 1.46238 Alpha virt. eigenvalues -- 1.47071 1.48848 1.50917 1.51948 1.52432 Alpha virt. eigenvalues -- 1.53290 1.57629 1.59072 1.73372 1.73708 Alpha virt. eigenvalues -- 1.76198 1.78931 1.81048 1.83189 1.86157 Alpha virt. eigenvalues -- 1.87107 1.89177 1.91453 1.92304 1.94864 Alpha virt. eigenvalues -- 1.99512 2.01146 2.06703 2.10092 2.11912 Alpha virt. eigenvalues -- 2.14076 2.17627 2.19954 2.20649 2.23450 Alpha virt. eigenvalues -- 2.24544 2.25126 2.27494 2.29558 2.31695 Alpha virt. eigenvalues -- 2.33053 2.34107 2.35200 2.36414 2.37934 Alpha virt. eigenvalues -- 2.38822 2.39207 2.40165 2.41881 2.43986 Alpha virt. eigenvalues -- 2.45395 2.45898 2.49256 2.51167 2.52479 Alpha virt. eigenvalues -- 2.55480 2.56207 2.66233 2.67520 2.68578 Alpha virt. eigenvalues -- 2.69821 2.70247 2.72499 2.74975 2.77729 Alpha virt. eigenvalues -- 2.79572 2.81477 2.85285 2.87589 2.88930 Alpha virt. eigenvalues -- 2.92652 2.93340 2.96620 3.00884 3.05511 Alpha virt. eigenvalues -- 3.09664 3.19569 3.21530 3.24769 3.25465 Alpha virt. eigenvalues -- 3.26735 3.29021 3.30292 3.30947 3.34258 Alpha virt. eigenvalues -- 3.35452 3.37356 3.38883 3.41100 3.43725 Alpha virt. eigenvalues -- 3.44516 3.47284 3.50716 3.52187 3.54311 Alpha virt. eigenvalues -- 3.57502 3.58443 3.59137 3.60796 3.62712 Alpha virt. eigenvalues -- 3.63905 3.64575 3.68867 3.69864 3.71210 Alpha virt. eigenvalues -- 3.75391 3.76203 3.82884 3.85746 3.90443 Alpha virt. eigenvalues -- 3.92564 3.97453 4.00078 4.07151 4.21300 Alpha virt. eigenvalues -- 4.22375 4.24394 4.25090 4.25660 4.27571 Alpha virt. eigenvalues -- 4.28712 4.30463 4.31883 4.34343 4.40239 Alpha virt. eigenvalues -- 4.48364 4.52932 4.54421 4.58629 23.84274 Alpha virt. eigenvalues -- 23.93096 23.97538 24.00271 24.03401 24.06344 Alpha virt. eigenvalues -- 24.08396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069367 0.031674 -0.010205 -0.027857 -0.001367 -0.000696 2 C 0.031674 5.098664 0.244380 -0.002779 0.020914 -0.007902 3 C -0.010205 0.244380 5.173454 0.222644 -0.047234 -0.058688 4 C -0.027857 -0.002779 0.222644 5.140434 0.404267 0.438837 5 H -0.001367 0.020914 -0.047234 0.404267 0.576754 -0.029792 6 H -0.000696 -0.007902 -0.058688 0.438837 -0.029792 0.577141 7 H -0.000993 -0.005426 -0.043814 0.428609 -0.030433 -0.036007 8 H -0.023134 -0.050186 0.422713 -0.022705 -0.004449 0.007704 9 H 0.027678 -0.030559 0.394016 -0.030901 -0.006366 -0.006774 10 C 0.087372 0.216601 -0.106287 -0.034515 0.001635 -0.000590 11 H -0.035895 0.002481 -0.028550 0.000667 -0.000073 0.000057 12 H 0.022367 -0.066222 0.002558 -0.004682 0.000015 0.000362 13 H -0.012783 -0.030153 0.011557 0.002200 0.000022 -0.000074 14 H -0.026285 0.405521 -0.064559 -0.004772 -0.000125 0.003878 15 C 0.318784 -0.068203 -0.026391 -0.003019 0.001429 -0.000597 16 H -0.030724 -0.033727 0.020775 0.002479 0.000031 -0.000020 17 H -0.032725 0.027981 -0.018949 0.000687 -0.000000 -0.000002 18 H -0.050398 0.024365 0.000671 -0.000500 -0.000002 0.000003 19 C 0.173447 0.096975 -0.012229 0.005853 -0.000204 -0.000151 20 H -0.006181 -0.044274 0.002075 0.001657 0.000055 0.000040 21 H -0.061969 0.029179 0.002012 -0.000018 -0.000002 -0.000007 22 H -0.037783 -0.005835 -0.001198 -0.000855 0.000005 -0.000036 23 H 0.397284 -0.037712 0.009575 0.000746 0.000025 -0.000020 7 8 9 10 11 12 1 C -0.000993 -0.023134 0.027678 0.087372 -0.035895 0.022367 2 C -0.005426 -0.050186 -0.030559 0.216601 0.002481 -0.066222 3 C -0.043814 0.422713 0.394016 -0.106287 -0.028550 0.002558 4 C 0.428609 -0.022705 -0.030901 -0.034515 0.000667 -0.004682 5 H -0.030433 -0.004449 -0.006366 0.001635 -0.000073 0.000015 6 H -0.036007 0.007704 -0.006774 -0.000590 0.000057 0.000362 7 H 0.582974 -0.007903 0.008483 -0.006340 0.000209 0.000902 8 H -0.007903 0.603829 -0.042295 -0.003195 0.004101 -0.000197 9 H 0.008483 -0.042295 0.618754 0.011018 -0.000074 -0.000091 10 C -0.006340 -0.003195 0.011018 5.237504 0.422731 0.419083 11 H 0.000209 0.004101 -0.000074 0.422731 0.571137 -0.033007 12 H 0.000902 -0.000197 -0.000091 0.419083 -0.033007 0.577959 13 H -0.000136 -0.000065 -0.000418 0.412571 -0.034257 -0.027665 14 H -0.000044 0.009407 -0.005162 -0.025975 0.008946 -0.007570 15 C -0.000363 0.010512 -0.019716 -0.008029 0.004885 0.001230 16 H 0.000004 -0.003490 -0.000450 -0.004342 0.000218 -0.000018 17 H 0.000003 -0.000186 0.000216 -0.003718 -0.000479 -0.000053 18 H -0.000001 0.000197 -0.000197 0.001883 -0.000116 0.000031 19 C -0.000465 0.003014 -0.009056 -0.079137 0.000879 0.000306 20 H -0.000010 0.000130 0.001414 0.003381 0.000023 0.000005 21 H 0.000001 -0.000029 -0.000181 -0.000789 0.000004 0.000021 22 H 0.000009 -0.000010 -0.000082 -0.001586 0.000012 -0.000030 23 H -0.000026 -0.000365 -0.000177 -0.007819 -0.000242 0.000037 13 14 15 16 17 18 1 C -0.012783 -0.026285 0.318784 -0.030724 -0.032725 -0.050398 2 C -0.030153 0.405521 -0.068203 -0.033727 0.027981 0.024365 3 C 0.011557 -0.064559 -0.026391 0.020775 -0.018949 0.000671 4 C 0.002200 -0.004772 -0.003019 0.002479 0.000687 -0.000500 5 H 0.000022 -0.000125 0.001429 0.000031 -0.000000 -0.000002 6 H -0.000074 0.003878 -0.000597 -0.000020 -0.000002 0.000003 7 H -0.000136 -0.000044 -0.000363 0.000004 0.000003 -0.000001 8 H -0.000065 0.009407 0.010512 -0.003490 -0.000186 0.000197 9 H -0.000418 -0.005162 -0.019716 -0.000450 0.000216 -0.000197 10 C 0.412571 -0.025975 -0.008029 -0.004342 -0.003718 0.001883 11 H -0.034257 0.008946 0.004885 0.000218 -0.000479 -0.000116 12 H -0.027665 -0.007570 0.001230 -0.000018 -0.000053 0.000031 13 H 0.571463 -0.006271 -0.004281 0.000055 -0.000046 -0.000078 14 H -0.006271 0.661908 0.013175 -0.000327 -0.000232 -0.000216 15 C -0.004281 0.013175 5.220749 0.429248 0.396845 0.416485 16 H 0.000055 -0.000327 0.429248 0.563441 -0.033675 -0.032269 17 H -0.000046 -0.000232 0.396845 -0.033675 0.573889 -0.028413 18 H -0.000078 -0.000216 0.416485 -0.032269 -0.028413 0.572376 19 C -0.000041 -0.014414 -0.163333 -0.009943 0.011643 -0.014829 20 H 0.000012 0.000023 -0.018130 0.004335 -0.000196 -0.000264 21 H -0.000035 0.000033 -0.007300 -0.000238 -0.000011 0.003530 22 H 0.000081 0.003487 0.014558 -0.000181 -0.000467 0.000081 23 H 0.003905 -0.007949 -0.038899 0.008789 -0.006434 -0.007922 19 20 21 22 23 1 C 0.173447 -0.006181 -0.061969 -0.037783 0.397284 2 C 0.096975 -0.044274 0.029179 -0.005835 -0.037712 3 C -0.012229 0.002075 0.002012 -0.001198 0.009575 4 C 0.005853 0.001657 -0.000018 -0.000855 0.000746 5 H -0.000204 0.000055 -0.000002 0.000005 0.000025 6 H -0.000151 0.000040 -0.000007 -0.000036 -0.000020 7 H -0.000465 -0.000010 0.000001 0.000009 -0.000026 8 H 0.003014 0.000130 -0.000029 -0.000010 -0.000365 9 H -0.009056 0.001414 -0.000181 -0.000082 -0.000177 10 C -0.079137 0.003381 -0.000789 -0.001586 -0.007819 11 H 0.000879 0.000023 0.000004 0.000012 -0.000242 12 H 0.000306 0.000005 0.000021 -0.000030 0.000037 13 H -0.000041 0.000012 -0.000035 0.000081 0.003905 14 H -0.014414 0.000023 0.000033 0.003487 -0.007949 15 C -0.163333 -0.018130 -0.007300 0.014558 -0.038899 16 H -0.009943 0.004335 -0.000238 -0.000181 0.008789 17 H 0.011643 -0.000196 -0.000011 -0.000467 -0.006434 18 H -0.014829 -0.000264 0.003530 0.000081 -0.007922 19 C 5.290091 0.425480 0.413431 0.410170 -0.033804 20 H 0.425480 0.572246 -0.032403 -0.034249 0.009383 21 H 0.413431 -0.032403 0.573722 -0.027107 -0.007764 22 H 0.410170 -0.034249 -0.027107 0.573519 -0.006865 23 H -0.033804 0.009383 -0.007764 -0.006865 0.667087 Mulliken charges: 1 1 C 0.231020 2 C 0.184243 3 C -0.088327 4 C -0.516477 5 H 0.114895 6 H 0.113334 7 H 0.110766 8 H 0.096605 9 H 0.090921 10 C -0.531458 11 H 0.116343 12 H 0.114661 13 H 0.114436 14 H 0.057523 15 C -0.469638 16 H 0.120031 17 H 0.114324 18 H 0.115585 19 C -0.493682 20 H 0.115447 21 H 0.115920 22 H 0.114361 23 H 0.059167 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290187 2 C 0.241766 3 C 0.099199 4 C -0.177482 10 C -0.186017 15 C -0.119697 19 C -0.147955 Electronic spatial extent (au): = 1027.4120 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0436 Y= -0.0014 Z= -0.0695 Tot= 0.0820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7128 YY= -49.6701 ZZ= -49.1342 XY= -0.2455 XZ= 0.3469 YZ= -0.1542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2071 YY= -0.1645 ZZ= 0.3715 XY= -0.2455 XZ= 0.3469 YZ= -0.1542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5749 YYY= -0.6958 ZZZ= -1.4611 XYY= 0.7242 XXY= 1.4334 XXZ= -0.4432 XZZ= 1.2066 YZZ= -0.4047 YYZ= 1.0241 XYZ= 0.6835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7579 YYYY= -398.0235 ZZZZ= -233.3118 XXXY= 3.1047 XXXZ= 2.1946 YYYX= -5.5654 YYYZ= -1.0812 ZZZX= 3.4927 ZZZY= -0.0866 XXYY= -210.2858 XXZZ= -183.3971 YYZZ= -101.7042 XXYZ= -3.1369 YYXZ= 0.9087 ZZXY= -1.9710 N-N= 3.345479024871D+02 E-N=-1.308290663093D+03 KE= 2.750429938095D+02 B after Tr= -0.001114 0.006546 -0.000976 Rot= 0.999997 0.000452 -0.000304 0.002177 Ang= 0.26 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 C,2,B9,1,A8,3,D7,0 H,10,B10,2,A9,1,D8,0 H,10,B11,2,A10,1,D9,0 H,10,B12,2,A11,1,D10,0 H,2,B13,1,A12,3,D11,0 C,1,B14,2,A13,3,D12,0 H,15,B15,1,A14,2,D13,0 H,15,B16,1,A15,2,D14,0 H,15,B17,1,A16,2,D15,0 C,1,B18,2,A17,3,D16,0 H,19,B19,1,A18,2,D17,0 H,19,B20,1,A19,2,D18,0 H,19,B21,1,A20,2,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.55369811 B2=1.54083078 B3=1.53174752 B4=1.09274594 B5=1.0938935 B6=1.09205333 B7=1.09526343 B8=1.09382687 B9=1.53534768 B10=1.09352399 B11=1.09162046 B12=1.09327117 B13=1.09845417 B14=1.53511104 B15=1.09313852 B16=1.09206753 B17=1.09305374 B18=1.53448563 B19=1.09323002 B20=1.09320799 B21=1.09339011 B22=1.09730471 A1=113.57614559 A2=114.23642447 A3=110.91505673 A4=111.06916943 A5=112.14540654 A6=109.36470377 A7=109.41141509 A8=111.3408826 A9=111.57434882 A10=111.63442816 A11=110.99611762 A12=105.80142415 A13=113.95607199 A14=111.53487145 A15=112.17190719 A16=110.38360899 A17=112.28232663 A18=111.93657981 A19=110.72190899 A20=111.33340322 A21=105.74974473 D1=164.46142853 D2=-177.49473914 D3=-57.92256923 D4=62.55769464 D5=-72.88058524 D6=42.94653193 D7=-127.0058204 D8=67.41300468 D9=-172.45345614 D10=-52.74182542 D11=117.08486787 D12=56.41273234 D13=-67.06470331 D14=54.0489679 D15=173.76331041 D16=-70.16151153 D17=67.12698561 D18=-173.36366563 D19=-53.57906263 D20=173.83326837 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H16\KDEGLOPPER\31-Jan -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H16 2,3-dimethylpentane ga uche conformation\\0,1\C,0.0086860218,-0.0043472082,0.001311203\C,0.00 04203469,-0.0317065802,1.5547464182\C,1.4092915724,-0.0311989464,2.178 6383277\C,1.4364150447,0.317058103,3.6700241969\H,2.4622468434,0.34495 14894,4.0455035868\H,0.9911391977,1.2993967012,3.8526256321\H,0.889679 9857,-0.4111616998,4.2728153536\H,1.8725281524,-1.0125256265,2.0302745 941\H,2.041675858,0.6862855573,1.6478244886\C,-0.8539713807,-1.1902739 472,2.0886274375\H,-0.4060647218,-2.1604555559,1.8564163677\H,-0.97203 89114,-1.1370731965,3.1725393152\H,-1.8554723877,-1.1727094784,1.65053 03277\H,-0.4900444567,0.9000118792,1.8677105569\C,0.7975546567,-1.1555 638135,-0.6381827487\H,1.8677678935,-1.0719144723,-0.4317893596\H,0.46 31728185,-2.1322042762,-0.2818490761\H,0.6743492421,-1.144377997,-1.72 42130297\C,0.4827595837,1.3451579726,-0.5543291148\H,1.537997909,1.528 9202997,-0.3355704381\H,0.368052647,1.3778616587,-1.641010534\H,-0.094 4066798,2.1732526601,-0.134043227\H,-1.0387532707,-0.1209765805,-0.304 2147992\\Version=ES64L-G16RevC.01\State=1-A\HF=-276.4794127\RMSD=2.666 e-09\RMSF=2.677e-06\Dipole=-0.0236094,0.0173518,-0.0135286\Quadrupole= 0.3193605,-0.0880576,-0.2313029,-0.1682272,0.2454554,0.0160971\PG=C01 [X(C7H16)]\\@ The archive entry for this job was punched. GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 30 minutes 34.5 seconds. Elapsed time: 0 days 0 hours 30 minutes 41.5 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 31 20:10:10 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" --------------------------------------------- C7H16 2,3-dimethylpentane gauche conformation --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0086860218,-0.0043472082,0.001311203 C,0,0.0004203469,-0.0317065802,1.5547464182 C,0,1.4092915724,-0.0311989464,2.1786383277 C,0,1.4364150447,0.317058103,3.6700241969 H,0,2.4622468434,0.3449514894,4.0455035868 H,0,0.9911391977,1.2993967012,3.8526256321 H,0,0.8896799857,-0.4111616998,4.2728153536 H,0,1.8725281524,-1.0125256265,2.0302745941 H,0,2.041675858,0.6862855573,1.6478244886 C,0,-0.8539713807,-1.1902739472,2.0886274375 H,0,-0.4060647218,-2.1604555559,1.8564163677 H,0,-0.9720389114,-1.1370731965,3.1725393152 H,0,-1.8554723877,-1.1727094784,1.6505303277 H,0,-0.4900444567,0.9000118792,1.8677105569 C,0,0.7975546567,-1.1555638135,-0.6381827487 H,0,1.8677678935,-1.0719144723,-0.4317893596 H,0,0.4631728185,-2.1322042762,-0.2818490761 H,0,0.6743492421,-1.144377997,-1.7242130297 C,0,0.4827595837,1.3451579726,-0.5543291148 H,0,1.537997909,1.5289202997,-0.3355704381 H,0,0.368052647,1.3778616587,-1.641010534 H,0,-0.0944066798,2.1732526601,-0.134043227 H,0,-1.0387532707,-0.1209765805,-0.3042147992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.5351 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.5345 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0973 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5408 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.5353 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0985 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5317 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0953 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0938 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0927 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0939 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0935 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0916 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0931 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0921 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(19,21) 1.0932 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.0934 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 113.9561 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 112.2823 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 105.7497 calculate D2E/DX2 analytically ! ! A4 A(15,1,19) 110.4821 calculate D2E/DX2 analytically ! ! A5 A(15,1,23) 107.1476 calculate D2E/DX2 analytically ! ! A6 A(19,1,23) 106.7119 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5761 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 111.3409 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 105.8014 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 111.6093 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 107.015 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 107.0084 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.2364 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.3647 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.4114 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 109.154 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 108.2475 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.1079 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 110.9151 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.0692 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.1454 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5687 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.2983 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.6318 calculate D2E/DX2 analytically ! ! A25 A(2,10,11) 111.5743 calculate D2E/DX2 analytically ! ! A26 A(2,10,12) 111.6344 calculate D2E/DX2 analytically ! ! A27 A(2,10,13) 110.9961 calculate D2E/DX2 analytically ! ! A28 A(11,10,12) 107.361 calculate D2E/DX2 analytically ! ! A29 A(11,10,13) 107.7207 calculate D2E/DX2 analytically ! ! A30 A(12,10,13) 107.3393 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 111.5349 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 112.1719 calculate D2E/DX2 analytically ! ! A33 A(1,15,18) 110.3836 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 107.8543 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.2874 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.3877 calculate D2E/DX2 analytically ! ! A37 A(1,19,20) 111.9366 calculate D2E/DX2 analytically ! ! A38 A(1,19,21) 110.7219 calculate D2E/DX2 analytically ! ! A39 A(1,19,22) 111.3334 calculate D2E/DX2 analytically ! ! A40 A(20,19,21) 107.1672 calculate D2E/DX2 analytically ! ! A41 A(20,19,22) 107.7763 calculate D2E/DX2 analytically ! ! A42 A(21,19,22) 107.7009 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 56.4127 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,10) -70.5931 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,14) 173.4976 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -70.1615 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,10) 162.8327 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,14) 46.9234 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 173.8333 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,10) 46.8274 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,14) -69.0819 calculate D2E/DX2 analytically ! ! D10 D(2,1,15,16) -67.0647 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,17) 54.049 calculate D2E/DX2 analytically ! ! D12 D(2,1,15,18) 173.7633 calculate D2E/DX2 analytically ! ! D13 D(19,1,15,16) 60.4436 calculate D2E/DX2 analytically ! ! D14 D(19,1,15,17) -178.4428 calculate D2E/DX2 analytically ! ! D15 D(19,1,15,18) -58.7284 calculate D2E/DX2 analytically ! ! D16 D(23,1,15,16) 176.3242 calculate D2E/DX2 analytically ! ! D17 D(23,1,15,17) -62.5621 calculate D2E/DX2 analytically ! ! D18 D(23,1,15,18) 57.1522 calculate D2E/DX2 analytically ! ! D19 D(2,1,19,20) 67.127 calculate D2E/DX2 analytically ! ! D20 D(2,1,19,21) -173.3637 calculate D2E/DX2 analytically ! ! D21 D(2,1,19,22) -53.5791 calculate D2E/DX2 analytically ! ! D22 D(15,1,19,20) -61.2971 calculate D2E/DX2 analytically ! ! D23 D(15,1,19,21) 58.2123 calculate D2E/DX2 analytically ! ! D24 D(15,1,19,22) 177.9969 calculate D2E/DX2 analytically ! ! D25 D(23,1,19,20) -177.4494 calculate D2E/DX2 analytically ! ! D26 D(23,1,19,21) -57.9401 calculate D2E/DX2 analytically ! ! D27 D(23,1,19,22) 61.8445 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) 164.4614 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,8) -72.8806 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,9) 42.9465 calculate D2E/DX2 analytically ! ! D31 D(10,2,3,4) -68.6732 calculate D2E/DX2 analytically ! ! D32 D(10,2,3,8) 53.9848 calculate D2E/DX2 analytically ! ! D33 D(10,2,3,9) 169.8119 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,4) 48.0862 calculate D2E/DX2 analytically ! ! D35 D(14,2,3,8) 170.7442 calculate D2E/DX2 analytically ! ! D36 D(14,2,3,9) -73.4287 calculate D2E/DX2 analytically ! ! D37 D(1,2,10,11) 67.413 calculate D2E/DX2 analytically ! ! D38 D(1,2,10,12) -172.4535 calculate D2E/DX2 analytically ! ! D39 D(1,2,10,13) -52.7418 calculate D2E/DX2 analytically ! ! D40 D(3,2,10,11) -60.658 calculate D2E/DX2 analytically ! ! D41 D(3,2,10,12) 59.4755 calculate D2E/DX2 analytically ! ! D42 D(3,2,10,13) 179.1871 calculate D2E/DX2 analytically ! ! D43 D(14,2,10,11) -177.4214 calculate D2E/DX2 analytically ! ! D44 D(14,2,10,12) -57.2879 calculate D2E/DX2 analytically ! ! D45 D(14,2,10,13) 62.4237 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) -177.4947 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,6) -57.9226 calculate D2E/DX2 analytically ! ! D48 D(2,3,4,7) 62.5577 calculate D2E/DX2 analytically ! ! D49 D(8,3,4,5) 59.7327 calculate D2E/DX2 analytically ! ! D50 D(8,3,4,6) 179.3048 calculate D2E/DX2 analytically ! ! D51 D(8,3,4,7) -60.2149 calculate D2E/DX2 analytically ! ! D52 D(9,3,4,5) -55.3406 calculate D2E/DX2 analytically ! ! D53 D(9,3,4,6) 64.2316 calculate D2E/DX2 analytically ! ! D54 D(9,3,4,7) -175.2881 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008686 -0.004347 0.001311 2 6 0 0.000420 -0.031707 1.554746 3 6 0 1.409292 -0.031199 2.178638 4 6 0 1.436415 0.317058 3.670024 5 1 0 2.462247 0.344951 4.045504 6 1 0 0.991139 1.299397 3.852626 7 1 0 0.889680 -0.411162 4.272815 8 1 0 1.872528 -1.012526 2.030275 9 1 0 2.041676 0.686286 1.647824 10 6 0 -0.853971 -1.190274 2.088627 11 1 0 -0.406065 -2.160456 1.856416 12 1 0 -0.972039 -1.137073 3.172539 13 1 0 -1.855472 -1.172709 1.650530 14 1 0 -0.490044 0.900012 1.867711 15 6 0 0.797555 -1.155564 -0.638183 16 1 0 1.867768 -1.071914 -0.431789 17 1 0 0.463173 -2.132204 -0.281849 18 1 0 0.674349 -1.144378 -1.724213 19 6 0 0.482760 1.345158 -0.554329 20 1 0 1.537998 1.528920 -0.335570 21 1 0 0.368053 1.377862 -1.641011 22 1 0 -0.094407 2.173253 -0.134043 23 1 0 -1.038753 -0.120977 -0.304215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553698 0.000000 3 C 2.589048 1.540831 0.000000 4 C 3.949831 2.580333 1.531748 0.000000 5 H 4.743149 3.522262 2.176095 1.092746 0.000000 6 H 4.183012 2.834362 2.178892 1.093893 1.764178 7 H 4.380342 2.884903 2.190878 1.092053 1.759643 8 H 2.933773 2.166315 1.095263 2.155636 2.500332 9 H 2.705740 2.165849 1.093827 2.142886 2.458100 10 C 2.550978 1.535348 2.544389 3.165239 4.145309 11 H 2.874411 2.188106 2.816572 3.580779 4.392764 12 H 3.507360 2.187411 2.807407 2.857033 3.840935 13 H 2.749560 2.180688 3.498661 4.139358 5.165452 14 H 2.133083 1.098454 2.138062 2.701743 3.710377 15 C 1.535111 2.589868 3.094010 4.597543 5.192270 16 H 2.187113 2.918106 2.847389 4.352032 4.733610 17 H 2.194200 2.828306 3.370959 4.750094 5.372018 18 H 2.172605 3.527576 4.124507 5.640420 6.221279 19 C 1.534486 2.564490 3.197175 4.451023 5.106588 20 H 2.191619 2.893613 2.961720 4.186134 4.631396 21 H 2.176434 3.512107 4.202303 5.520307 6.147275 22 H 2.184237 2.779001 3.531177 4.501089 5.229510 23 H 1.097305 2.131569 3.487914 4.702436 5.603047 6 7 8 9 10 6 H 0.000000 7 H 1.764331 0.000000 8 H 3.072913 2.521233 0.000000 9 H 2.518071 3.069538 1.749525 0.000000 10 C 3.565751 2.901381 2.732910 3.478585 0.000000 11 H 4.231738 3.252379 2.557334 3.760170 1.093524 12 H 3.202026 2.281130 3.067873 3.838212 1.091620 13 H 4.366203 3.871976 3.750714 4.317827 1.093271 14 H 2.508645 3.067140 3.044007 2.550223 2.133200 15 C 5.121686 4.967950 2.880398 3.188428 3.188140 16 H 4.974717 4.850418 2.462785 2.728792 3.711384 17 H 5.398936 4.887624 2.930167 3.762871 2.870760 18 H 6.097009 6.045521 3.943247 4.073272 4.107995 19 C 4.436417 5.152821 3.764347 2.777375 3.898780 20 H 4.229979 5.041969 3.488278 2.213048 4.358012 21 H 5.529415 6.200487 4.632033 3.754428 4.690295 22 H 4.223217 5.202694 4.324614 3.154199 4.102501 23 H 4.839137 4.975165 3.836699 3.735127 2.627401 11 12 13 14 15 11 H 0.000000 12 H 1.760630 0.000000 13 H 1.766016 1.760181 0.000000 14 H 3.061640 2.466701 2.491533 0.000000 15 C 2.946444 4.201596 3.503863 3.487521 0.000000 16 H 3.404574 4.589110 4.267169 3.838681 1.093139 17 H 2.308365 3.870777 3.167150 3.837130 1.092068 18 H 3.875644 5.166123 4.217783 4.293863 1.093054 19 C 4.346381 4.708233 4.082694 2.647788 2.521852 20 H 4.711229 5.070960 4.770644 3.059890 2.801122 21 H 5.034972 5.593836 4.720563 3.643596 2.758329 22 H 4.779130 4.760460 4.181091 2.405138 3.482926 23 H 3.037778 3.622806 2.365206 2.461861 2.133994 16 17 18 19 20 16 H 0.000000 17 H 1.766234 0.000000 18 H 1.760641 1.760912 0.000000 19 C 2.788459 3.488076 2.757376 0.000000 20 H 2.623423 3.816015 3.133806 1.093230 0.000000 21 H 3.116531 3.765226 2.542132 1.093208 1.759478 22 H 3.803931 4.343927 3.758497 1.093390 1.766500 23 H 3.060788 2.510243 2.449177 2.127700 3.059868 21 22 23 21 H 0.000000 22 H 1.765635 0.000000 23 H 2.452069 2.486813 0.000000 Stoichiometry C7H16 Framework group C1[X(C7H16)] Deg. of freedom 63 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 -1.250682 0.126793 -0.287651 2 6 0 0.287136 0.244627 -0.475289 3 6 0 1.097601 -0.562237 0.557318 4 6 0 2.567618 -0.769362 0.179956 5 1 0 3.078901 -1.383469 0.925313 6 1 0 2.658202 -1.277193 -0.784670 7 1 0 3.111401 0.175011 0.108961 8 1 0 1.043344 -0.063955 1.531162 9 1 0 0.637124 -1.545063 0.693223 10 6 0 0.733438 1.712934 -0.521987 11 1 0 0.593729 2.206570 0.443725 12 1 0 1.788934 1.804583 -0.784978 13 1 0 0.162126 2.272488 -1.267469 14 1 0 0.502127 -0.188077 -1.461772 15 6 0 -1.741617 0.537206 1.107738 16 1 0 -1.393346 -0.157918 1.876153 17 1 0 -1.405403 1.538581 1.384901 18 1 0 -2.834138 0.538352 1.141860 19 6 0 -1.776253 -1.267796 -0.653087 20 1 0 -1.420773 -2.033233 0.041817 21 1 0 -2.868897 -1.288968 -0.625095 22 1 0 -1.463766 -1.559528 -1.659440 23 1 0 -1.693010 0.828835 -1.005677 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3305520 1.6618449 1.4269566 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 299 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 422 primitive gaussians, 299 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5479024871 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 1.08D-05 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 Initial guess from the checkpoint file: "/scratch/webmo-1704971/317368/Gau-509583.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -276.479412670 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 285 NBasis= 285 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 285 NOA= 29 NOB= 29 NVA= 256 NVB= 256 **** Warning!!: The largest alpha MO coefficient is 0.67016114D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 5.51D+01 1.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 3.62D+00 2.20D-01. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 4.32D-02 2.17D-02. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 1.09D-04 8.65D-04. 69 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.32D-07 3.29D-05. 28 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.14D-10 9.30D-07. 4 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 8.61D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.90D-15 Solved reduced A of dimension 377 with 72 vectors. Isotropic polarizability for W= 0.000000 86.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.16950 -10.16779 -10.16041 -10.15528 -10.15375 Alpha occ. eigenvalues -- -10.15335 -10.15319 -0.82254 -0.76296 -0.71802 Alpha occ. eigenvalues -- -0.68276 -0.64032 -0.59894 -0.53694 -0.46344 Alpha occ. eigenvalues -- -0.45967 -0.44988 -0.42215 -0.41424 -0.39046 Alpha occ. eigenvalues -- -0.38448 -0.37935 -0.36683 -0.36121 -0.34436 Alpha occ. eigenvalues -- -0.33779 -0.31457 -0.30934 -0.30469 Alpha virt. eigenvalues -- 0.00199 0.01613 0.01950 0.02122 0.04246 Alpha virt. eigenvalues -- 0.04649 0.04749 0.05253 0.05547 0.06924 Alpha virt. eigenvalues -- 0.08143 0.08316 0.08505 0.08743 0.08989 Alpha virt. eigenvalues -- 0.09431 0.10819 0.11622 0.12213 0.12484 Alpha virt. eigenvalues -- 0.13660 0.13808 0.14812 0.16112 0.16634 Alpha virt. eigenvalues -- 0.17974 0.18285 0.18754 0.19703 0.19940 Alpha virt. eigenvalues -- 0.20881 0.21711 0.22059 0.22860 0.23194 Alpha virt. eigenvalues -- 0.23437 0.24172 0.24394 0.25125 0.25799 Alpha virt. eigenvalues -- 0.26539 0.26653 0.27248 0.27826 0.28777 Alpha virt. eigenvalues -- 0.29232 0.30517 0.32086 0.33727 0.39259 Alpha virt. eigenvalues -- 0.39599 0.40105 0.41270 0.41872 0.43332 Alpha virt. eigenvalues -- 0.44483 0.46923 0.47533 0.48834 0.49708 Alpha virt. eigenvalues -- 0.50621 0.51405 0.53378 0.54075 0.55132 Alpha virt. eigenvalues -- 0.57523 0.58207 0.59641 0.60237 0.60906 Alpha virt. eigenvalues -- 0.61098 0.62311 0.63377 0.63716 0.63951 Alpha virt. eigenvalues -- 0.64499 0.65568 0.67033 0.67672 0.68972 Alpha virt. eigenvalues -- 0.69887 0.72322 0.73105 0.73827 0.73977 Alpha virt. eigenvalues -- 0.74655 0.75302 0.76247 0.78173 0.80831 Alpha virt. eigenvalues -- 0.82763 0.84412 0.86008 0.87450 0.90170 Alpha virt. eigenvalues -- 0.91367 0.94529 0.95531 0.97163 0.98785 Alpha virt. eigenvalues -- 1.00410 1.02726 1.05823 1.08935 1.10742 Alpha virt. eigenvalues -- 1.11620 1.14249 1.15666 1.17032 1.18452 Alpha virt. eigenvalues -- 1.21081 1.22875 1.24497 1.24983 1.26569 Alpha virt. eigenvalues -- 1.28163 1.29244 1.31696 1.32865 1.33204 Alpha virt. eigenvalues -- 1.33685 1.38424 1.39254 1.43275 1.46238 Alpha virt. eigenvalues -- 1.47071 1.48848 1.50917 1.51948 1.52432 Alpha virt. eigenvalues -- 1.53290 1.57629 1.59072 1.73372 1.73708 Alpha virt. eigenvalues -- 1.76198 1.78931 1.81048 1.83189 1.86157 Alpha virt. eigenvalues -- 1.87107 1.89177 1.91453 1.92304 1.94864 Alpha virt. eigenvalues -- 1.99512 2.01146 2.06703 2.10092 2.11912 Alpha virt. eigenvalues -- 2.14076 2.17627 2.19954 2.20649 2.23450 Alpha virt. eigenvalues -- 2.24544 2.25126 2.27494 2.29558 2.31695 Alpha virt. eigenvalues -- 2.33053 2.34107 2.35200 2.36414 2.37934 Alpha virt. eigenvalues -- 2.38822 2.39207 2.40165 2.41881 2.43986 Alpha virt. eigenvalues -- 2.45395 2.45898 2.49256 2.51167 2.52479 Alpha virt. eigenvalues -- 2.55480 2.56207 2.66233 2.67520 2.68578 Alpha virt. eigenvalues -- 2.69821 2.70247 2.72499 2.74975 2.77729 Alpha virt. eigenvalues -- 2.79572 2.81477 2.85285 2.87589 2.88930 Alpha virt. eigenvalues -- 2.92652 2.93340 2.96620 3.00884 3.05511 Alpha virt. eigenvalues -- 3.09664 3.19569 3.21530 3.24769 3.25465 Alpha virt. eigenvalues -- 3.26735 3.29021 3.30292 3.30947 3.34258 Alpha virt. eigenvalues -- 3.35452 3.37356 3.38883 3.41100 3.43725 Alpha virt. eigenvalues -- 3.44516 3.47284 3.50716 3.52187 3.54311 Alpha virt. eigenvalues -- 3.57502 3.58443 3.59137 3.60796 3.62712 Alpha virt. eigenvalues -- 3.63905 3.64575 3.68867 3.69864 3.71210 Alpha virt. eigenvalues -- 3.75391 3.76203 3.82884 3.85746 3.90443 Alpha virt. eigenvalues -- 3.92564 3.97453 4.00078 4.07151 4.21300 Alpha virt. eigenvalues -- 4.22375 4.24394 4.25090 4.25660 4.27571 Alpha virt. eigenvalues -- 4.28712 4.30463 4.31883 4.34343 4.40239 Alpha virt. eigenvalues -- 4.48364 4.52932 4.54421 4.58629 23.84274 Alpha virt. eigenvalues -- 23.93096 23.97538 24.00271 24.03401 24.06344 Alpha virt. eigenvalues -- 24.08396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069367 0.031674 -0.010205 -0.027857 -0.001367 -0.000696 2 C 0.031674 5.098665 0.244380 -0.002779 0.020914 -0.007902 3 C -0.010205 0.244380 5.173454 0.222644 -0.047234 -0.058688 4 C -0.027857 -0.002779 0.222644 5.140434 0.404267 0.438837 5 H -0.001367 0.020914 -0.047234 0.404267 0.576754 -0.029792 6 H -0.000696 -0.007902 -0.058688 0.438837 -0.029792 0.577141 7 H -0.000993 -0.005426 -0.043814 0.428609 -0.030433 -0.036007 8 H -0.023134 -0.050186 0.422713 -0.022705 -0.004449 0.007704 9 H 0.027678 -0.030559 0.394016 -0.030901 -0.006366 -0.006774 10 C 0.087372 0.216601 -0.106287 -0.034515 0.001635 -0.000590 11 H -0.035895 0.002481 -0.028550 0.000667 -0.000073 0.000057 12 H 0.022367 -0.066222 0.002558 -0.004682 0.000015 0.000362 13 H -0.012783 -0.030153 0.011557 0.002200 0.000022 -0.000074 14 H -0.026285 0.405521 -0.064559 -0.004772 -0.000125 0.003878 15 C 0.318784 -0.068203 -0.026391 -0.003019 0.001429 -0.000597 16 H -0.030724 -0.033727 0.020775 0.002479 0.000031 -0.000020 17 H -0.032725 0.027981 -0.018949 0.000687 -0.000000 -0.000002 18 H -0.050398 0.024365 0.000671 -0.000500 -0.000002 0.000003 19 C 0.173447 0.096975 -0.012229 0.005853 -0.000204 -0.000151 20 H -0.006181 -0.044274 0.002075 0.001657 0.000055 0.000040 21 H -0.061969 0.029179 0.002012 -0.000018 -0.000002 -0.000007 22 H -0.037783 -0.005835 -0.001198 -0.000855 0.000005 -0.000036 23 H 0.397284 -0.037712 0.009575 0.000746 0.000025 -0.000020 7 8 9 10 11 12 1 C -0.000993 -0.023134 0.027678 0.087372 -0.035895 0.022367 2 C -0.005426 -0.050186 -0.030559 0.216601 0.002481 -0.066222 3 C -0.043814 0.422713 0.394016 -0.106287 -0.028550 0.002558 4 C 0.428609 -0.022705 -0.030901 -0.034515 0.000667 -0.004682 5 H -0.030433 -0.004449 -0.006366 0.001635 -0.000073 0.000015 6 H -0.036007 0.007704 -0.006774 -0.000590 0.000057 0.000362 7 H 0.582974 -0.007903 0.008483 -0.006340 0.000209 0.000902 8 H -0.007903 0.603829 -0.042295 -0.003195 0.004101 -0.000197 9 H 0.008483 -0.042295 0.618754 0.011018 -0.000074 -0.000091 10 C -0.006340 -0.003195 0.011018 5.237504 0.422731 0.419083 11 H 0.000209 0.004101 -0.000074 0.422731 0.571137 -0.033007 12 H 0.000902 -0.000197 -0.000091 0.419083 -0.033007 0.577959 13 H -0.000136 -0.000065 -0.000418 0.412571 -0.034257 -0.027665 14 H -0.000044 0.009407 -0.005162 -0.025975 0.008946 -0.007570 15 C -0.000363 0.010512 -0.019716 -0.008029 0.004885 0.001230 16 H 0.000004 -0.003490 -0.000450 -0.004342 0.000218 -0.000018 17 H 0.000003 -0.000186 0.000216 -0.003718 -0.000479 -0.000053 18 H -0.000001 0.000197 -0.000197 0.001883 -0.000116 0.000031 19 C -0.000465 0.003014 -0.009056 -0.079137 0.000879 0.000306 20 H -0.000010 0.000130 0.001414 0.003381 0.000023 0.000005 21 H 0.000001 -0.000029 -0.000181 -0.000789 0.000004 0.000021 22 H 0.000009 -0.000010 -0.000082 -0.001586 0.000012 -0.000030 23 H -0.000026 -0.000365 -0.000177 -0.007819 -0.000242 0.000037 13 14 15 16 17 18 1 C -0.012783 -0.026285 0.318784 -0.030724 -0.032725 -0.050398 2 C -0.030153 0.405521 -0.068203 -0.033727 0.027981 0.024365 3 C 0.011557 -0.064559 -0.026391 0.020775 -0.018949 0.000671 4 C 0.002200 -0.004772 -0.003019 0.002479 0.000687 -0.000500 5 H 0.000022 -0.000125 0.001429 0.000031 -0.000000 -0.000002 6 H -0.000074 0.003878 -0.000597 -0.000020 -0.000002 0.000003 7 H -0.000136 -0.000044 -0.000363 0.000004 0.000003 -0.000001 8 H -0.000065 0.009407 0.010512 -0.003490 -0.000186 0.000197 9 H -0.000418 -0.005162 -0.019716 -0.000450 0.000216 -0.000197 10 C 0.412571 -0.025975 -0.008029 -0.004342 -0.003718 0.001883 11 H -0.034257 0.008946 0.004885 0.000218 -0.000479 -0.000116 12 H -0.027665 -0.007570 0.001230 -0.000018 -0.000053 0.000031 13 H 0.571463 -0.006271 -0.004281 0.000055 -0.000046 -0.000078 14 H -0.006271 0.661908 0.013175 -0.000327 -0.000232 -0.000216 15 C -0.004281 0.013175 5.220749 0.429248 0.396845 0.416485 16 H 0.000055 -0.000327 0.429248 0.563440 -0.033675 -0.032269 17 H -0.000046 -0.000232 0.396845 -0.033675 0.573889 -0.028413 18 H -0.000078 -0.000216 0.416485 -0.032269 -0.028413 0.572376 19 C -0.000041 -0.014414 -0.163333 -0.009943 0.011643 -0.014829 20 H 0.000012 0.000023 -0.018130 0.004335 -0.000196 -0.000264 21 H -0.000035 0.000033 -0.007300 -0.000238 -0.000011 0.003530 22 H 0.000081 0.003487 0.014558 -0.000181 -0.000467 0.000081 23 H 0.003905 -0.007949 -0.038899 0.008789 -0.006434 -0.007922 19 20 21 22 23 1 C 0.173447 -0.006181 -0.061969 -0.037783 0.397284 2 C 0.096975 -0.044274 0.029179 -0.005835 -0.037712 3 C -0.012229 0.002075 0.002012 -0.001198 0.009575 4 C 0.005853 0.001657 -0.000018 -0.000855 0.000746 5 H -0.000204 0.000055 -0.000002 0.000005 0.000025 6 H -0.000151 0.000040 -0.000007 -0.000036 -0.000020 7 H -0.000465 -0.000010 0.000001 0.000009 -0.000026 8 H 0.003014 0.000130 -0.000029 -0.000010 -0.000365 9 H -0.009056 0.001414 -0.000181 -0.000082 -0.000177 10 C -0.079137 0.003381 -0.000789 -0.001586 -0.007819 11 H 0.000879 0.000023 0.000004 0.000012 -0.000242 12 H 0.000306 0.000005 0.000021 -0.000030 0.000037 13 H -0.000041 0.000012 -0.000035 0.000081 0.003905 14 H -0.014414 0.000023 0.000033 0.003487 -0.007949 15 C -0.163333 -0.018130 -0.007300 0.014558 -0.038899 16 H -0.009943 0.004335 -0.000238 -0.000181 0.008789 17 H 0.011643 -0.000196 -0.000011 -0.000467 -0.006434 18 H -0.014829 -0.000264 0.003530 0.000081 -0.007922 19 C 5.290091 0.425480 0.413431 0.410170 -0.033804 20 H 0.425480 0.572246 -0.032403 -0.034249 0.009383 21 H 0.413431 -0.032403 0.573722 -0.027107 -0.007764 22 H 0.410170 -0.034249 -0.027107 0.573519 -0.006865 23 H -0.033804 0.009383 -0.007764 -0.006865 0.667087 Mulliken charges: 1 1 C 0.231020 2 C 0.184242 3 C -0.088327 4 C -0.516477 5 H 0.114895 6 H 0.113334 7 H 0.110766 8 H 0.096605 9 H 0.090921 10 C -0.531458 11 H 0.116343 12 H 0.114662 13 H 0.114436 14 H 0.057523 15 C -0.469638 16 H 0.120031 17 H 0.114324 18 H 0.115586 19 C -0.493682 20 H 0.115447 21 H 0.115920 22 H 0.114361 23 H 0.059167 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.290187 2 C 0.241766 3 C 0.099199 4 C -0.177482 10 C -0.186017 15 C -0.119697 19 C -0.147955 APT charges: 1 1 C 0.131573 2 C 0.106048 3 C 0.079471 4 C 0.078450 5 H -0.034655 6 H -0.026561 7 H -0.021619 8 H -0.040374 9 H -0.040181 10 C 0.037746 11 H -0.017201 12 H -0.022958 13 H -0.025411 14 H -0.071067 15 C 0.035811 16 H -0.014875 17 H -0.019044 18 H -0.027835 19 C 0.043936 20 H -0.016264 21 H -0.031775 22 H -0.025651 23 H -0.077566 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054007 2 C 0.034981 3 C -0.001084 4 C -0.004384 10 C -0.027824 15 C -0.025943 19 C -0.029753 Electronic spatial extent (au): = 1027.4120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0436 Y= -0.0014 Z= -0.0695 Tot= 0.0820 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.7128 YY= -49.6701 ZZ= -49.1342 XY= -0.2455 XZ= 0.3469 YZ= -0.1542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2071 YY= -0.1645 ZZ= 0.3715 XY= -0.2455 XZ= 0.3469 YZ= -0.1542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5749 YYY= -0.6958 ZZZ= -1.4611 XYY= 0.7242 XXY= 1.4334 XXZ= -0.4432 XZZ= 1.2066 YZZ= -0.4047 YYZ= 1.0241 XYZ= 0.6835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.7579 YYYY= -398.0235 ZZZZ= -233.3118 XXXY= 3.1047 XXXZ= 2.1946 YYYX= -5.5654 YYYZ= -1.0812 ZZZX= 3.4927 ZZZY= -0.0866 XXYY= -210.2858 XXZZ= -183.3971 YYZZ= -101.7042 XXYZ= -3.1369 YYXZ= 0.9087 ZZXY= -1.9710 N-N= 3.345479024871D+02 E-N=-1.308290665008D+03 KE= 2.750429942426D+02 Exact polarizability: 94.954 0.288 85.321 -0.656 0.306 79.805 Approx polarizability: 118.581 -0.053 117.515 -0.244 -0.048 117.439 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0007 -0.0005 5.8331 8.5229 14.5016 Low frequencies --- 63.0944 81.8864 208.4275 Diagonal vibrational polarizability: 1.2342613 1.0801718 1.1405113 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 63.0789 81.8803 208.4274 Red. masses -- 1.7738 2.2466 1.0641 Frc consts -- 0.0042 0.0089 0.0272 IR Inten -- 0.0099 0.0043 0.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 0.01 0.03 0.00 0.01 0.01 2 6 0.01 0.03 0.02 -0.01 -0.05 -0.04 0.00 0.02 0.01 3 6 0.01 0.12 0.09 -0.02 -0.03 -0.01 -0.01 0.00 -0.00 4 6 -0.05 -0.10 -0.00 0.04 0.14 0.13 -0.01 -0.02 -0.01 5 1 -0.02 0.06 0.10 -0.01 0.06 0.11 -0.12 -0.35 -0.21 6 1 -0.19 -0.36 0.12 0.20 0.28 0.07 -0.03 0.32 -0.19 7 1 0.02 -0.16 -0.32 -0.02 0.19 0.34 0.10 -0.06 0.36 8 1 0.14 0.30 0.01 -0.16 -0.09 0.01 -0.00 -0.03 0.02 9 1 -0.08 0.19 0.31 0.05 -0.08 -0.12 -0.03 0.01 -0.04 10 6 -0.02 0.03 -0.09 0.03 -0.07 -0.13 -0.00 0.02 -0.04 11 1 -0.18 0.13 -0.16 0.08 -0.01 -0.15 -0.35 0.15 -0.16 12 1 0.02 0.02 0.06 0.02 -0.11 -0.18 0.09 -0.01 0.32 13 1 0.08 -0.07 -0.23 0.01 -0.09 -0.13 0.25 -0.10 -0.32 14 1 0.03 -0.04 0.05 -0.05 -0.11 -0.02 -0.00 0.00 0.01 15 6 0.02 -0.11 0.06 0.09 -0.08 0.09 -0.01 -0.01 0.02 16 1 0.01 -0.19 -0.01 0.00 -0.23 -0.00 0.06 0.02 0.02 17 1 0.05 -0.14 0.15 0.24 -0.17 0.21 -0.09 0.02 0.01 18 1 0.03 -0.08 0.07 0.09 0.07 0.12 -0.01 -0.10 0.03 19 6 0.02 0.03 -0.09 -0.11 0.08 -0.07 0.03 -0.00 0.02 20 1 0.11 -0.03 -0.20 -0.05 -0.02 -0.21 -0.04 0.03 0.09 21 1 0.02 -0.01 0.01 -0.11 0.12 0.06 0.03 0.00 -0.09 22 1 -0.06 0.15 -0.14 -0.24 0.19 -0.15 0.13 -0.05 0.06 23 1 -0.01 0.06 0.08 -0.01 0.10 0.11 -0.01 0.01 0.02 4 5 6 A A A Frequencies -- 217.1216 223.9559 232.8791 Red. masses -- 1.9291 1.0972 1.4003 Frc consts -- 0.0536 0.0324 0.0447 IR Inten -- 0.0281 0.0175 0.0206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.04 2 6 -0.02 0.07 -0.08 -0.00 0.01 0.01 -0.01 -0.00 0.06 3 6 -0.10 0.02 -0.07 -0.00 0.01 0.02 0.02 0.04 0.07 4 6 -0.08 -0.08 0.10 -0.02 -0.01 -0.02 -0.01 0.01 -0.05 5 1 -0.24 -0.18 0.13 -0.06 -0.20 -0.14 -0.01 -0.19 -0.21 6 1 0.00 -0.02 0.08 -0.05 0.17 -0.12 -0.11 0.21 -0.16 7 1 0.01 -0.12 0.25 0.05 -0.04 0.17 0.05 -0.01 0.12 8 1 -0.16 -0.01 -0.06 0.02 0.02 0.01 0.09 0.08 0.05 9 1 -0.17 0.04 -0.12 -0.01 0.02 0.03 0.01 0.05 0.13 10 6 -0.01 0.08 -0.03 0.01 0.00 0.00 0.07 -0.03 -0.07 11 1 0.27 -0.03 0.06 0.09 -0.01 0.02 0.46 -0.04 -0.00 12 1 -0.07 0.07 -0.31 -0.00 -0.02 -0.07 -0.03 -0.10 -0.46 13 1 -0.20 0.17 0.19 -0.03 0.02 0.05 -0.17 0.03 0.16 14 1 -0.02 0.10 -0.09 0.00 -0.00 0.02 -0.03 -0.07 0.08 15 6 0.11 -0.03 0.04 -0.04 0.03 -0.02 -0.09 -0.03 0.02 16 1 0.36 0.07 0.02 -0.26 -0.08 -0.02 -0.07 -0.01 0.03 17 1 -0.05 0.05 -0.06 0.15 -0.06 0.06 -0.16 -0.01 0.04 18 1 0.12 -0.26 0.20 -0.04 0.26 -0.12 -0.09 -0.10 -0.02 19 6 0.09 -0.04 0.02 0.05 -0.03 0.02 0.03 0.02 -0.04 20 1 0.17 -0.00 0.02 0.44 -0.07 -0.24 -0.15 0.03 0.06 21 1 0.10 -0.13 0.06 0.06 -0.20 0.45 0.02 0.05 -0.29 22 1 0.09 -0.03 0.02 -0.30 0.16 -0.15 0.25 -0.02 0.04 23 1 -0.10 -0.02 0.02 -0.01 -0.03 -0.02 0.02 0.02 0.03 7 8 9 A A A Frequencies -- 243.3473 285.0017 315.0601 Red. masses -- 1.0995 1.9823 2.6242 Frc consts -- 0.0384 0.0949 0.1535 IR Inten -- 0.0631 0.0579 0.0252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 -0.03 0.06 0.05 -0.01 -0.03 -0.07 2 6 0.00 0.03 -0.02 -0.03 0.03 -0.01 -0.03 -0.04 0.01 3 6 -0.02 0.01 -0.02 -0.07 -0.06 -0.07 -0.11 0.04 0.11 4 6 -0.02 -0.02 0.01 -0.05 0.05 -0.02 -0.17 0.13 -0.08 5 1 -0.05 -0.03 0.02 0.04 0.33 0.14 0.01 0.12 -0.22 6 1 -0.01 -0.03 0.02 0.02 -0.19 0.12 -0.31 0.22 -0.14 7 1 0.00 -0.03 0.02 -0.19 0.11 -0.27 -0.25 0.17 -0.11 8 1 -0.04 -0.01 -0.02 -0.15 -0.17 -0.02 -0.06 0.14 0.06 9 1 -0.04 0.01 -0.05 -0.03 -0.09 -0.20 -0.08 0.04 0.22 10 6 -0.02 0.04 -0.01 0.16 -0.03 -0.04 0.08 -0.08 0.09 11 1 -0.00 0.02 0.00 0.08 0.07 -0.10 0.05 -0.11 0.09 12 1 -0.03 0.06 -0.03 0.21 -0.20 0.11 0.11 -0.17 0.19 13 1 -0.05 0.04 0.01 0.35 -0.01 -0.17 0.21 0.01 0.05 14 1 0.00 0.04 -0.03 -0.11 0.03 -0.02 0.07 -0.08 0.05 15 6 0.02 -0.02 0.00 -0.11 -0.03 0.05 0.18 0.02 -0.03 16 1 -0.37 -0.32 -0.09 -0.14 -0.07 0.03 0.25 0.01 -0.07 17 1 0.42 -0.22 0.23 -0.16 -0.04 0.14 0.30 -0.01 -0.10 18 1 0.02 0.44 -0.12 -0.11 -0.07 -0.02 0.18 0.10 0.15 19 6 0.03 -0.02 0.04 0.12 0.00 0.04 0.02 -0.05 -0.03 20 1 -0.17 0.06 0.22 0.23 0.05 0.04 -0.01 -0.02 0.02 21 1 0.02 0.04 -0.21 0.13 -0.15 0.04 0.02 -0.07 -0.09 22 1 0.24 -0.17 0.15 0.17 0.04 0.04 0.08 -0.09 -0.00 23 1 -0.00 -0.01 -0.01 -0.08 0.04 0.06 -0.03 -0.04 -0.06 10 11 12 A A A Frequencies -- 341.4944 425.8674 479.5047 Red. masses -- 2.2361 2.0893 2.4314 Frc consts -- 0.1536 0.2233 0.3294 IR Inten -- 0.0232 0.0621 0.5388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.11 -0.05 0.06 -0.01 -0.14 0.05 2 6 0.02 0.04 -0.08 -0.09 -0.01 -0.07 0.02 0.12 0.11 3 6 0.02 0.12 -0.03 0.04 0.11 -0.09 -0.00 -0.03 0.02 4 6 0.02 0.01 0.01 0.08 -0.01 0.03 -0.01 -0.01 -0.01 5 1 -0.08 -0.07 0.01 -0.11 -0.08 0.11 0.04 0.04 -0.00 6 1 0.01 0.03 -0.00 0.16 -0.04 0.05 -0.04 -0.05 0.01 7 1 0.12 -0.05 0.07 0.22 -0.09 0.11 -0.04 0.01 -0.07 8 1 0.05 0.25 -0.09 0.08 0.28 -0.17 -0.03 -0.26 0.14 9 1 -0.00 0.15 0.11 0.05 0.13 0.13 -0.04 -0.05 -0.24 10 6 0.14 0.02 0.05 0.04 -0.06 0.05 0.10 0.17 -0.04 11 1 0.18 -0.08 0.11 0.04 -0.16 0.10 0.19 0.39 -0.14 12 1 0.17 -0.10 0.11 0.09 -0.22 0.19 0.10 0.00 -0.10 13 1 0.26 0.19 0.09 0.22 0.13 0.06 0.15 0.07 -0.15 14 1 0.04 0.06 -0.08 -0.18 0.02 -0.10 0.07 0.16 0.10 15 6 -0.04 -0.14 -0.06 -0.02 0.09 0.08 0.01 0.02 0.01 16 1 -0.00 -0.21 -0.14 -0.05 0.16 0.15 -0.01 0.14 0.13 17 1 -0.14 -0.14 0.08 0.13 0.09 -0.08 0.12 0.04 -0.19 18 1 -0.04 -0.25 -0.08 -0.01 0.24 0.15 0.02 0.14 0.05 19 6 -0.14 -0.02 0.11 -0.00 -0.08 -0.09 -0.11 -0.15 -0.06 20 1 -0.14 0.06 0.20 -0.03 -0.13 -0.14 -0.23 -0.30 -0.17 21 1 -0.14 0.11 0.28 -0.00 -0.18 -0.27 -0.12 0.02 -0.06 22 1 -0.32 -0.22 0.12 0.18 0.08 -0.08 -0.18 -0.06 -0.11 23 1 -0.04 -0.02 -0.07 -0.15 -0.05 0.08 -0.04 -0.18 0.03 13 14 15 A A A Frequencies -- 554.0962 739.4037 787.1105 Red. masses -- 2.3761 2.2711 1.2692 Frc consts -- 0.4298 0.7315 0.4633 IR Inten -- 1.3154 0.6853 1.8923 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.10 0.13 0.08 -0.05 0.05 0.02 -0.02 0.03 2 6 0.11 -0.04 -0.11 -0.12 0.05 0.15 -0.06 0.01 0.03 3 6 -0.06 0.05 -0.06 -0.01 0.11 -0.09 -0.02 -0.09 -0.04 4 6 -0.11 0.03 -0.00 -0.01 0.03 -0.02 -0.00 -0.03 -0.02 5 1 -0.10 0.02 -0.02 -0.31 -0.05 0.13 0.05 0.14 0.09 6 1 -0.12 0.06 -0.02 -0.01 -0.14 0.07 0.40 0.09 -0.04 7 1 -0.12 0.04 0.01 0.27 -0.14 -0.02 -0.31 0.17 0.20 8 1 -0.14 0.18 -0.13 -0.06 -0.15 0.05 0.32 0.29 -0.21 9 1 -0.12 0.09 0.01 0.09 0.03 -0.32 -0.18 0.06 0.47 10 6 0.00 -0.02 0.00 -0.06 -0.11 0.03 -0.00 0.04 0.01 11 1 -0.11 -0.18 0.07 0.13 0.12 -0.06 0.07 0.19 -0.05 12 1 0.01 0.16 0.07 -0.05 -0.46 -0.04 -0.01 -0.08 -0.05 13 1 -0.04 0.02 0.07 0.07 -0.13 -0.08 0.03 -0.02 -0.06 14 1 0.06 -0.04 -0.13 -0.13 0.09 0.12 -0.12 0.13 -0.04 15 6 -0.04 0.02 0.06 0.06 -0.05 -0.12 0.02 -0.02 -0.05 16 1 -0.29 0.16 0.30 0.01 0.00 -0.05 -0.01 0.01 -0.01 17 1 -0.20 0.09 -0.00 0.05 -0.03 -0.17 0.03 -0.01 -0.09 18 1 -0.05 -0.01 -0.33 0.06 -0.04 -0.19 0.02 -0.00 -0.09 19 6 0.00 0.00 0.00 0.05 0.07 0.03 0.02 0.03 0.02 20 1 -0.20 -0.22 -0.14 -0.08 -0.04 -0.03 -0.03 -0.03 -0.02 21 1 -0.00 0.28 -0.02 0.04 0.26 0.05 0.02 0.10 0.01 22 1 -0.08 0.11 -0.06 -0.04 0.11 -0.01 -0.00 0.07 0.00 23 1 0.15 -0.10 0.16 0.11 -0.07 0.01 0.01 -0.03 0.02 16 17 18 A A A Frequencies -- 855.3215 920.9226 929.0795 Red. masses -- 1.9662 1.9028 1.2415 Frc consts -- 0.8475 0.9508 0.6314 IR Inten -- 0.4810 0.2822 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 0.11 0.07 -0.06 -0.03 0.02 0.05 2 6 -0.11 0.00 -0.11 -0.08 0.08 -0.03 0.02 -0.02 0.01 3 6 -0.01 -0.05 0.12 -0.04 -0.01 0.05 0.01 0.01 -0.01 4 6 0.08 -0.02 0.04 0.07 -0.03 0.01 -0.02 0.00 -0.00 5 1 0.35 -0.08 -0.19 0.26 0.01 -0.09 -0.07 0.01 0.03 6 1 -0.24 0.04 -0.03 0.03 0.05 -0.04 0.02 -0.01 0.01 7 1 0.05 -0.01 -0.15 -0.05 0.04 -0.04 -0.00 -0.00 0.02 8 1 -0.20 -0.08 0.12 -0.05 -0.01 0.05 0.04 -0.02 0.01 9 1 0.06 -0.09 0.01 -0.13 0.02 0.02 0.01 0.00 -0.02 10 6 -0.02 0.08 -0.05 -0.08 -0.04 -0.00 0.03 0.01 -0.02 11 1 0.04 -0.15 0.08 0.10 -0.02 0.01 -0.07 -0.10 0.03 12 1 0.04 -0.11 0.12 -0.04 -0.40 0.01 0.03 0.16 0.04 13 1 0.19 0.42 0.05 0.13 0.12 -0.03 -0.03 0.04 0.05 14 1 -0.15 -0.07 -0.08 -0.01 0.12 -0.03 -0.07 -0.11 0.04 15 6 0.04 -0.06 -0.08 0.02 0.09 0.08 0.00 0.05 -0.07 16 1 -0.08 0.07 0.09 -0.05 -0.14 -0.10 0.15 -0.23 -0.38 17 1 0.03 -0.01 -0.25 -0.22 0.05 0.51 -0.02 -0.05 0.29 18 1 0.04 0.02 -0.22 0.01 -0.18 -0.11 0.01 -0.15 0.08 19 6 0.04 0.08 0.05 0.02 -0.10 -0.03 -0.01 -0.02 0.08 20 1 -0.02 -0.03 -0.05 -0.16 -0.21 -0.06 -0.11 -0.36 -0.24 21 1 0.03 0.13 -0.04 0.01 0.19 0.03 -0.02 0.00 -0.20 22 1 0.08 0.24 0.02 -0.17 -0.16 -0.07 0.13 0.46 -0.02 23 1 -0.18 -0.07 0.14 0.04 -0.07 -0.16 -0.01 -0.24 -0.21 19 20 21 A A A Frequencies -- 962.3005 978.0013 989.8988 Red. masses -- 1.4492 1.2603 1.7715 Frc consts -- 0.7907 0.7102 1.0228 IR Inten -- 0.1168 1.9546 1.2587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.06 0.03 0.02 -0.00 -0.04 0.03 0.05 2 6 0.02 0.03 -0.01 -0.05 -0.02 0.04 0.08 0.14 0.02 3 6 -0.01 0.01 0.00 0.04 0.00 0.02 -0.04 0.07 0.02 4 6 0.01 -0.02 -0.00 -0.06 0.00 -0.04 0.05 -0.07 -0.01 5 1 0.08 0.03 -0.01 -0.27 0.09 0.17 0.31 0.12 -0.04 6 1 0.05 0.03 -0.02 0.26 -0.06 0.02 0.24 0.11 -0.09 7 1 -0.08 0.04 0.01 -0.05 0.02 0.15 -0.30 0.14 0.06 8 1 0.03 -0.02 0.02 0.30 -0.20 0.14 0.07 -0.12 0.12 9 1 -0.10 0.05 -0.06 0.03 -0.00 -0.07 -0.43 0.22 -0.26 10 6 -0.00 -0.03 -0.02 -0.01 0.04 -0.08 -0.01 -0.12 -0.03 11 1 -0.04 -0.12 0.02 -0.05 -0.36 0.12 -0.11 -0.30 0.05 12 1 0.01 0.02 0.04 0.05 0.05 0.19 -0.01 0.03 0.06 13 1 -0.00 0.02 0.03 0.11 0.43 0.12 -0.07 -0.07 0.06 14 1 0.04 -0.03 0.02 -0.06 -0.35 0.18 0.10 -0.03 0.10 15 6 -0.11 -0.01 0.04 0.01 0.00 0.01 0.03 -0.04 -0.05 16 1 0.19 0.03 -0.05 -0.02 0.01 0.04 -0.04 0.05 0.06 17 1 0.23 -0.07 -0.14 -0.02 0.01 0.01 0.02 -0.00 -0.17 18 1 -0.09 0.17 0.53 0.01 0.00 -0.05 0.02 0.04 -0.12 19 6 0.10 0.06 0.01 0.01 -0.02 -0.03 -0.04 -0.02 0.01 20 1 -0.19 -0.08 0.00 -0.00 0.06 0.06 0.04 -0.02 -0.02 21 1 0.10 0.52 0.13 0.01 0.03 0.06 -0.04 -0.18 -0.05 22 1 -0.18 -0.02 -0.05 -0.07 -0.17 -0.01 0.07 0.07 0.02 23 1 -0.05 -0.23 -0.20 0.07 0.06 0.02 -0.13 0.08 0.15 22 23 24 A A A Frequencies -- 1023.7632 1053.0261 1061.2043 Red. masses -- 2.0486 1.8553 1.4564 Frc consts -- 1.2651 1.2121 0.9663 IR Inten -- 3.0595 0.8329 0.9306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.03 -0.02 -0.10 -0.10 0.06 -0.04 0.05 2 6 0.07 0.04 -0.06 0.04 -0.06 -0.01 0.01 -0.08 0.06 3 6 0.20 -0.02 -0.01 -0.12 0.04 0.05 -0.05 0.04 -0.06 4 6 -0.15 -0.01 0.06 0.07 0.00 -0.10 0.04 -0.03 0.03 5 1 0.02 0.05 -0.00 -0.17 0.06 0.12 0.27 -0.00 -0.11 6 1 -0.17 0.09 0.01 0.37 -0.09 -0.01 -0.07 0.09 -0.05 7 1 -0.33 0.09 0.06 0.15 -0.03 0.09 -0.11 0.05 -0.07 8 1 0.25 -0.11 0.04 -0.03 -0.07 0.10 -0.22 0.11 -0.11 9 1 0.10 0.02 -0.10 -0.13 0.03 -0.04 -0.20 0.11 -0.09 10 6 -0.10 -0.02 0.01 -0.03 0.04 0.02 -0.03 0.06 -0.02 11 1 0.21 0.06 0.00 0.13 0.15 -0.01 0.10 0.00 0.03 12 1 -0.06 -0.52 -0.00 -0.02 -0.19 -0.03 0.01 -0.14 0.07 13 1 0.22 0.18 -0.09 0.10 0.07 -0.05 0.13 0.24 -0.00 14 1 0.23 0.22 -0.11 0.51 -0.11 0.10 -0.14 -0.13 0.05 15 6 -0.02 0.01 0.02 0.01 0.01 0.07 -0.05 0.02 -0.02 16 1 0.01 -0.02 -0.02 -0.12 0.02 0.14 0.16 -0.05 -0.18 17 1 -0.00 -0.00 0.04 -0.10 0.04 0.10 0.11 -0.05 0.03 18 1 -0.02 -0.01 0.06 0.00 -0.04 -0.08 -0.03 -0.00 0.27 19 6 -0.04 0.05 0.03 -0.02 0.08 0.05 -0.04 0.02 -0.02 20 1 0.11 0.06 -0.03 0.12 0.05 -0.05 0.16 0.18 0.06 21 1 -0.03 -0.18 -0.08 -0.02 -0.14 -0.11 -0.03 -0.26 0.02 22 1 0.14 0.18 0.04 0.19 0.29 0.05 0.09 -0.07 0.04 23 1 0.02 -0.05 -0.05 -0.05 -0.15 -0.13 0.50 0.08 -0.10 25 26 27 A A A Frequencies -- 1142.1698 1181.9985 1193.9038 Red. masses -- 1.9584 1.9910 2.0223 Frc consts -- 1.5053 1.6389 1.6984 IR Inten -- 8.6910 0.4965 0.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.07 0.06 -0.15 -0.04 0.01 -0.10 0.14 2 6 0.09 0.07 -0.06 -0.05 0.16 0.04 -0.02 0.00 -0.14 3 6 -0.07 -0.09 0.08 -0.02 -0.07 0.00 0.01 0.05 0.11 4 6 0.02 0.07 -0.07 0.01 0.04 0.01 -0.01 -0.03 -0.06 5 1 -0.31 -0.03 0.08 -0.07 -0.07 -0.02 -0.07 0.10 0.10 6 1 0.10 -0.17 0.07 -0.11 -0.05 0.05 0.28 -0.03 -0.03 7 1 0.35 -0.11 0.03 0.17 -0.06 -0.06 -0.07 0.02 0.15 8 1 -0.02 0.06 0.00 0.10 0.05 -0.04 -0.01 -0.19 0.23 9 1 0.02 -0.11 0.23 0.04 -0.07 0.21 0.07 -0.02 -0.14 10 6 -0.07 -0.02 -0.02 0.05 -0.07 -0.07 0.03 -0.01 0.06 11 1 0.08 -0.09 0.03 -0.21 -0.35 0.04 -0.02 0.19 -0.06 12 1 -0.03 -0.27 0.04 0.06 0.21 0.09 -0.02 0.05 -0.12 13 1 0.10 0.13 -0.03 -0.15 -0.02 0.11 -0.05 -0.22 -0.05 14 1 0.07 0.20 -0.12 -0.17 0.32 -0.06 -0.10 0.09 -0.18 15 6 -0.08 -0.04 -0.05 0.00 0.03 0.03 -0.02 0.08 -0.06 16 1 0.19 0.05 -0.09 -0.03 -0.02 0.01 0.12 -0.17 -0.34 17 1 0.22 -0.08 -0.23 -0.04 0.01 0.16 0.03 -0.03 0.23 18 1 -0.06 0.14 0.30 0.00 -0.06 0.02 -0.01 -0.16 0.10 19 6 -0.03 -0.05 0.02 -0.07 0.08 -0.01 0.00 0.04 -0.08 20 1 -0.02 -0.13 -0.07 0.23 0.27 0.05 0.07 0.27 0.16 21 1 -0.04 -0.14 -0.06 -0.05 -0.24 -0.01 0.01 -0.02 0.17 22 1 0.03 0.03 0.01 0.18 0.04 0.07 -0.03 -0.27 0.01 23 1 0.11 0.19 0.14 0.16 -0.26 -0.21 -0.04 -0.07 0.18 28 29 30 A A A Frequencies -- 1211.8741 1297.1082 1315.9799 Red. masses -- 1.9645 1.3201 1.2265 Frc consts -- 1.6999 1.3086 1.2514 IR Inten -- 0.5557 0.4571 0.2996 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.06 -0.09 0.06 -0.00 0.01 0.05 -0.02 -0.01 2 6 -0.13 -0.01 -0.07 -0.06 0.01 -0.06 -0.07 0.00 0.03 3 6 0.03 0.07 0.06 -0.04 -0.02 -0.06 -0.02 0.04 -0.04 4 6 -0.02 -0.05 -0.02 0.02 0.05 0.07 -0.01 -0.05 0.01 5 1 0.05 0.08 0.05 0.06 -0.12 -0.11 0.11 0.04 -0.00 6 1 0.16 0.04 -0.04 -0.22 0.00 0.06 0.06 0.08 -0.06 7 1 -0.16 0.05 0.10 0.13 -0.03 -0.17 -0.15 0.03 0.01 8 1 0.02 -0.18 0.18 0.63 -0.18 0.06 -0.14 0.05 -0.05 9 1 0.14 -0.01 -0.14 -0.24 0.08 0.02 0.47 -0.18 0.11 10 6 0.05 -0.00 0.05 0.02 0.01 0.04 0.02 -0.01 -0.04 11 1 -0.10 0.14 -0.05 -0.03 0.11 -0.02 -0.07 -0.12 0.01 12 1 -0.00 0.16 -0.11 -0.02 -0.00 -0.09 0.03 0.05 0.05 13 1 -0.10 -0.21 0.00 -0.03 -0.12 -0.02 -0.07 0.03 0.06 14 1 -0.29 0.02 -0.12 0.25 -0.37 0.17 0.57 0.15 0.11 15 6 -0.05 -0.07 0.05 -0.04 0.01 -0.01 -0.04 0.02 -0.02 16 1 0.05 0.16 0.20 0.10 0.00 -0.08 0.09 -0.02 -0.12 17 1 0.11 -0.04 -0.22 0.08 -0.04 0.01 0.08 -0.03 0.04 18 1 -0.04 0.18 0.15 -0.03 0.01 0.05 -0.03 -0.02 0.09 19 6 -0.05 -0.03 0.07 -0.02 0.00 -0.00 -0.01 -0.02 0.01 20 1 0.08 -0.15 -0.14 0.03 0.01 -0.01 0.04 -0.01 -0.01 21 1 -0.05 -0.16 -0.18 -0.01 -0.07 0.00 -0.01 0.06 -0.02 22 1 0.13 0.22 0.04 0.05 -0.02 0.02 0.05 0.07 0.01 23 1 0.32 0.07 -0.19 -0.13 0.03 0.16 -0.13 0.23 0.34 31 32 33 A A A Frequencies -- 1342.7497 1365.4650 1382.0732 Red. masses -- 1.2048 1.3970 1.3849 Frc consts -- 1.2798 1.5346 1.5586 IR Inten -- 2.5545 1.9091 0.4804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.01 -0.06 0.05 0.08 0.05 0.08 0.06 2 6 -0.03 -0.05 -0.01 0.04 0.00 -0.03 -0.06 -0.10 0.03 3 6 -0.01 0.01 0.01 -0.11 0.05 -0.03 0.04 0.00 0.01 4 6 0.01 0.02 0.01 -0.00 -0.03 0.03 0.02 0.01 -0.01 5 1 -0.02 -0.03 -0.01 0.14 0.00 -0.04 -0.08 -0.01 0.03 6 1 -0.06 -0.02 0.03 0.03 0.09 -0.04 -0.08 -0.03 0.01 7 1 0.07 -0.01 -0.03 -0.03 -0.01 -0.08 -0.03 0.03 0.02 8 1 0.27 -0.16 0.12 0.37 -0.16 0.11 -0.04 -0.00 0.01 9 1 -0.23 0.10 -0.05 0.49 -0.21 0.13 -0.30 0.14 -0.12 10 6 0.02 -0.01 -0.03 -0.01 0.01 -0.00 0.01 -0.02 -0.03 11 1 -0.03 -0.04 -0.02 0.02 -0.06 0.03 -0.00 0.02 -0.05 12 1 0.02 0.13 0.01 -0.00 -0.07 0.01 0.03 0.15 0.08 13 1 0.01 0.08 0.04 0.00 -0.03 -0.04 -0.01 0.13 0.09 14 1 0.13 0.47 -0.20 0.11 0.08 -0.04 0.35 0.44 -0.12 15 6 0.01 0.02 0.01 0.02 -0.03 0.02 -0.02 -0.02 0.03 16 1 -0.04 -0.05 -0.04 0.00 -0.01 0.04 0.14 -0.02 -0.06 17 1 -0.03 0.02 0.00 -0.02 0.03 -0.15 0.13 -0.02 -0.17 18 1 0.01 -0.06 -0.05 0.02 0.05 -0.16 -0.02 0.02 -0.15 19 6 0.04 -0.02 0.03 0.01 -0.01 -0.03 -0.01 0.03 -0.03 20 1 -0.09 -0.10 -0.00 -0.04 0.06 0.06 -0.04 0.01 -0.03 21 1 0.04 0.11 -0.00 0.00 0.01 0.05 -0.01 -0.15 0.08 22 1 -0.06 0.08 -0.03 -0.05 -0.05 -0.03 0.02 -0.15 0.03 23 1 0.48 0.44 0.11 0.28 -0.28 -0.44 -0.28 -0.40 -0.21 34 35 36 A A A Frequencies -- 1396.0420 1403.0957 1409.6856 Red. masses -- 1.3701 1.2807 1.2510 Frc consts -- 1.5732 1.4855 1.4647 IR Inten -- 1.4950 7.3099 6.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.05 -0.01 0.04 0.04 -0.01 0.01 0.01 2 6 -0.06 0.09 -0.05 -0.03 -0.01 -0.01 -0.02 -0.02 0.00 3 6 0.06 -0.05 0.01 0.03 -0.01 0.00 0.03 -0.01 0.00 4 6 -0.03 0.01 -0.01 -0.01 0.01 -0.00 -0.10 0.02 0.02 5 1 0.02 -0.02 -0.06 0.01 -0.01 -0.04 0.32 0.05 -0.22 6 1 0.12 -0.08 0.04 0.03 -0.03 0.03 0.38 -0.02 0.07 7 1 0.06 -0.04 0.04 0.05 -0.02 0.00 0.33 -0.22 -0.04 8 1 -0.29 0.20 -0.14 -0.05 0.01 -0.02 -0.09 0.01 -0.01 9 1 -0.06 0.00 -0.01 -0.14 0.06 -0.02 -0.12 0.06 -0.02 10 6 0.00 -0.06 0.02 0.01 0.01 0.00 0.03 0.09 -0.01 11 1 -0.03 0.21 -0.11 -0.07 -0.01 -0.00 -0.15 -0.30 0.15 12 1 -0.04 0.19 -0.08 0.00 -0.03 -0.05 0.06 -0.36 0.00 13 1 0.07 0.11 0.08 -0.02 -0.01 0.01 -0.24 -0.29 -0.07 14 1 0.39 -0.33 0.23 0.22 0.03 0.02 0.09 0.05 -0.00 15 6 0.00 -0.00 0.04 0.03 -0.04 -0.08 0.00 -0.00 -0.00 16 1 0.05 -0.10 -0.09 -0.15 0.22 0.25 -0.00 -0.00 0.00 17 1 0.06 0.03 -0.19 -0.18 -0.05 0.27 -0.02 0.01 -0.01 18 1 0.00 -0.05 -0.19 0.03 0.15 0.31 0.00 0.02 0.00 19 6 0.02 0.00 -0.01 -0.03 -0.09 -0.04 0.02 0.03 0.00 20 1 -0.08 -0.02 0.02 0.16 0.28 0.25 -0.10 -0.09 -0.06 21 1 0.01 -0.04 0.04 -0.02 0.36 0.18 0.01 -0.13 -0.01 22 1 -0.05 -0.02 -0.01 0.22 0.33 -0.06 -0.07 -0.11 0.02 23 1 0.44 0.04 -0.21 0.08 -0.10 -0.14 0.03 -0.01 -0.03 37 38 39 A A A Frequencies -- 1418.5617 1423.2169 1485.5202 Red. masses -- 1.2216 1.2257 1.0588 Frc consts -- 1.4483 1.4627 1.3766 IR Inten -- 6.3484 5.8647 0.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.02 -0.01 0.00 0.02 -0.00 0.01 0.01 2 6 0.03 -0.02 0.02 -0.02 0.00 -0.01 -0.01 0.01 -0.01 3 6 -0.02 0.02 -0.00 -0.01 0.00 -0.00 0.03 0.01 -0.04 4 6 -0.09 0.01 0.03 0.01 -0.01 0.00 0.00 0.00 0.01 5 1 0.32 0.01 -0.24 -0.01 -0.01 0.01 -0.12 -0.09 0.01 6 1 0.41 0.04 0.05 -0.01 0.01 -0.01 0.11 0.12 -0.04 7 1 0.30 -0.21 -0.13 -0.04 0.02 -0.01 -0.03 0.00 -0.22 8 1 0.09 -0.03 0.02 0.02 0.00 -0.00 -0.23 -0.35 0.15 9 1 0.06 -0.02 -0.01 0.07 -0.03 0.01 -0.10 0.12 0.41 10 6 -0.03 -0.08 -0.01 0.00 -0.03 0.00 -0.02 0.00 0.01 11 1 0.18 0.30 -0.15 -0.02 0.11 -0.07 0.18 -0.14 0.11 12 1 -0.03 0.34 0.09 -0.02 0.12 -0.04 -0.04 0.18 -0.04 13 1 0.17 0.29 0.11 0.06 0.12 0.06 0.17 -0.11 -0.22 14 1 -0.16 0.07 -0.06 0.13 0.02 0.02 0.05 -0.01 0.02 15 6 -0.01 0.01 -0.00 0.03 -0.03 -0.09 0.02 0.01 0.00 16 1 -0.00 0.01 0.01 -0.21 0.23 0.27 -0.20 -0.15 -0.04 17 1 0.04 -0.01 0.02 -0.19 -0.05 0.33 -0.08 0.08 -0.16 18 1 -0.01 -0.04 0.02 0.04 0.10 0.38 0.02 -0.06 0.15 19 6 -0.01 -0.01 -0.00 0.03 0.08 0.02 -0.02 0.01 0.00 20 1 0.07 0.05 0.01 -0.22 -0.23 -0.18 0.17 -0.10 -0.21 21 1 -0.01 0.06 -0.01 0.03 -0.37 -0.08 -0.02 0.15 0.04 22 1 0.05 0.05 0.00 -0.19 -0.32 0.05 0.18 -0.19 0.12 23 1 -0.17 -0.02 0.08 0.05 -0.03 -0.04 0.02 -0.01 -0.02 40 41 42 A A A Frequencies -- 1489.8098 1496.5689 1498.4782 Red. masses -- 1.0469 1.0416 1.0482 Frc consts -- 1.3691 1.3745 1.3867 IR Inten -- 0.2978 7.3313 2.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.02 0.02 2 6 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.00 -0.01 -0.00 3 6 -0.02 -0.00 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 4 6 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.02 -0.01 5 1 0.05 -0.02 -0.06 0.03 0.38 0.30 0.10 -0.14 -0.20 6 1 -0.01 -0.10 0.05 -0.19 0.33 -0.20 -0.03 -0.35 0.18 7 1 -0.02 0.02 0.09 0.24 -0.15 0.02 -0.11 0.10 0.24 8 1 0.13 0.20 -0.08 0.02 -0.03 0.00 0.10 0.10 -0.04 9 1 0.08 -0.08 -0.23 -0.06 0.02 0.04 0.04 -0.04 -0.15 10 6 0.01 -0.00 0.01 0.02 -0.01 -0.02 0.00 0.00 -0.01 11 1 -0.11 0.00 -0.02 -0.05 0.23 -0.14 -0.01 0.04 -0.02 12 1 -0.02 -0.02 -0.12 0.09 -0.18 0.24 0.03 -0.05 0.07 13 1 0.05 0.07 0.02 -0.30 0.06 0.27 -0.08 -0.00 0.06 14 1 -0.03 0.02 -0.01 0.01 -0.05 0.01 0.04 0.01 -0.00 15 6 0.02 -0.02 0.02 0.01 0.01 -0.00 0.02 0.02 -0.01 16 1 0.03 -0.20 -0.17 -0.18 -0.09 -0.00 -0.34 -0.14 0.02 17 1 -0.37 0.16 -0.12 -0.00 0.04 -0.11 0.06 0.04 -0.19 18 1 0.01 0.34 0.06 0.01 -0.11 0.12 0.02 -0.26 0.21 19 6 -0.03 0.02 -0.02 -0.01 0.00 0.00 -0.02 -0.01 0.03 20 1 -0.01 -0.19 -0.23 0.10 -0.05 -0.11 0.35 0.04 -0.13 21 1 -0.01 0.09 0.35 -0.01 0.10 0.02 -0.02 0.20 -0.32 22 1 0.41 -0.15 0.17 0.10 -0.10 0.06 -0.13 -0.18 0.03 23 1 -0.01 0.05 0.05 0.03 0.01 -0.02 -0.01 -0.05 -0.04 43 44 45 A A A Frequencies -- 1502.9619 1508.3338 1509.2245 Red. masses -- 1.0496 1.0595 1.0511 Frc consts -- 1.3969 1.4203 1.4106 IR Inten -- 6.1335 13.7581 7.2664 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 2 6 -0.03 0.01 -0.01 0.02 0.00 -0.01 -0.00 0.00 0.00 3 6 -0.00 -0.01 0.02 0.00 0.03 -0.03 0.00 0.01 -0.03 4 6 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.04 5 1 0.04 0.05 0.02 0.04 -0.18 -0.18 0.29 0.33 0.04 6 1 -0.05 -0.02 0.01 0.02 -0.28 0.15 -0.29 -0.18 0.05 7 1 0.02 -0.00 0.08 -0.15 0.11 0.14 0.19 -0.07 0.52 8 1 0.10 0.17 -0.07 -0.12 -0.25 0.11 -0.03 -0.13 0.04 9 1 0.04 -0.06 -0.20 0.02 0.05 0.28 -0.02 0.03 0.15 10 6 -0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.02 -0.00 0.01 11 1 0.50 -0.10 0.12 -0.08 0.18 -0.11 0.14 -0.08 0.07 12 1 0.06 0.21 0.35 0.06 -0.18 0.16 -0.03 0.16 -0.03 13 1 -0.04 -0.27 -0.20 -0.23 0.07 0.23 0.14 -0.06 -0.15 14 1 0.03 -0.03 0.02 -0.07 -0.05 -0.01 0.03 -0.01 0.01 15 6 0.00 0.02 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 16 1 -0.18 0.00 0.08 0.05 0.14 0.10 0.23 0.14 0.02 17 1 0.14 -0.03 -0.04 0.20 -0.10 0.10 -0.01 -0.06 0.17 18 1 0.00 -0.23 0.10 -0.01 -0.15 -0.10 -0.01 0.15 -0.16 19 6 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.01 20 1 -0.24 -0.06 0.04 -0.16 -0.13 -0.07 0.15 -0.02 -0.10 21 1 0.01 -0.12 0.29 0.01 -0.02 0.33 -0.01 0.11 -0.08 22 1 0.17 0.10 0.01 0.27 -0.01 0.08 0.01 -0.12 0.04 23 1 0.04 0.02 -0.02 0.02 0.04 -0.01 0.03 0.00 -0.01 46 47 48 A A A Frequencies -- 1512.3523 1512.6928 2975.3160 Red. masses -- 1.0534 1.0548 1.0817 Frc consts -- 1.4195 1.4220 5.6418 IR Inten -- 6.4755 0.9084 17.7946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.01 -0.02 0.02 2 6 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.02 -0.03 -0.07 3 6 -0.01 -0.01 0.03 0.01 -0.01 0.02 -0.00 0.01 0.01 4 6 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 5 1 -0.07 0.00 0.06 -0.14 -0.17 -0.04 0.00 -0.01 0.01 6 1 0.06 0.15 -0.07 0.13 0.03 0.00 -0.00 -0.01 -0.02 7 1 0.02 -0.03 -0.16 -0.11 0.05 -0.21 0.01 0.01 -0.00 8 1 0.08 0.19 -0.08 -0.01 0.06 -0.02 0.01 -0.08 -0.15 9 1 0.03 -0.05 -0.21 -0.02 -0.00 -0.08 -0.00 -0.00 0.00 10 6 0.00 0.01 0.02 -0.01 0.00 -0.03 -0.00 0.00 0.01 11 1 -0.15 -0.10 0.04 0.31 0.09 -0.01 0.01 -0.04 -0.08 12 1 -0.06 -0.01 -0.23 0.10 -0.00 0.42 0.03 0.00 -0.00 13 1 0.14 0.03 -0.08 -0.25 -0.15 0.06 -0.01 0.01 -0.01 14 1 0.00 0.02 -0.00 0.02 -0.03 0.00 -0.18 0.37 0.83 15 6 -0.02 0.01 -0.01 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 16 1 0.06 0.26 0.18 0.30 0.13 -0.02 0.02 -0.03 0.04 17 1 0.39 -0.18 0.19 -0.14 -0.02 0.20 0.00 0.01 0.00 18 1 -0.02 -0.30 -0.16 -0.01 0.30 -0.17 -0.01 0.00 -0.00 19 6 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.00 0.00 0.00 20 1 0.19 -0.12 -0.24 0.25 -0.01 -0.14 0.01 -0.03 0.03 21 1 -0.01 0.21 0.06 -0.01 0.17 -0.19 0.00 0.00 0.00 22 1 0.21 -0.22 0.14 -0.04 -0.17 0.05 0.01 -0.01 -0.03 23 1 0.05 0.01 -0.05 0.07 0.02 -0.01 -0.12 0.20 -0.20 49 50 51 A A A Frequencies -- 2988.2034 3013.7988 3017.1208 Red. masses -- 1.0835 1.0586 1.0366 Frc consts -- 5.7001 5.6652 5.5596 IR Inten -- 26.5604 16.0031 24.5829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.01 -0.06 -0.00 0.01 0.01 4 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 5 1 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 6 1 -0.00 -0.01 -0.01 0.01 -0.08 -0.15 -0.00 0.02 0.04 7 1 0.01 0.01 -0.00 0.04 0.07 -0.00 -0.00 -0.00 -0.00 8 1 0.00 -0.01 -0.03 -0.03 0.36 0.67 0.01 -0.09 -0.17 9 1 -0.01 -0.02 0.00 -0.21 -0.45 0.04 0.00 0.00 0.00 10 6 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 11 1 0.00 -0.01 -0.01 0.02 -0.07 -0.15 0.00 -0.01 -0.02 12 1 0.03 -0.00 -0.00 -0.09 -0.00 0.02 -0.01 -0.00 0.00 13 1 -0.04 0.03 -0.05 0.07 -0.06 0.09 0.01 -0.01 0.01 14 1 -0.06 0.12 0.27 -0.03 0.05 0.11 0.00 -0.00 -0.00 15 6 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.02 16 1 -0.03 0.05 -0.06 -0.04 0.07 -0.07 0.08 -0.16 0.17 17 1 0.02 0.03 0.01 -0.01 -0.04 -0.01 0.06 0.17 0.04 18 1 -0.06 -0.00 -0.00 0.05 -0.00 0.00 -0.23 -0.00 -0.00 19 6 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.04 -0.01 20 1 -0.03 0.06 -0.05 -0.05 0.11 -0.10 -0.18 0.35 -0.34 21 1 -0.06 0.00 0.01 0.12 -0.00 -0.00 0.50 -0.01 -0.02 22 1 0.03 -0.02 -0.06 -0.03 0.03 0.10 -0.16 0.13 0.50 23 1 0.37 -0.60 0.61 -0.01 0.02 -0.02 0.01 -0.02 0.01 52 53 54 A A A Frequencies -- 3020.1166 3022.1633 3026.2495 Red. masses -- 1.0367 1.0371 1.0380 Frc consts -- 5.5712 5.5810 5.6010 IR Inten -- 30.4670 42.2548 21.5588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 4 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.00 -0.01 5 1 -0.18 0.23 -0.28 -0.16 0.20 -0.26 -0.00 0.00 -0.01 6 1 -0.03 0.22 0.42 -0.03 0.22 0.42 -0.01 0.04 0.08 7 1 -0.17 -0.31 0.02 -0.14 -0.26 0.02 -0.01 -0.02 0.00 8 1 -0.00 0.06 0.11 0.00 0.01 0.01 0.01 -0.10 -0.19 9 1 -0.06 -0.13 0.01 -0.03 -0.06 0.01 0.05 0.11 -0.01 10 6 -0.00 -0.03 -0.00 -0.00 0.03 0.00 0.00 0.02 -0.00 11 1 -0.05 0.16 0.33 0.06 -0.18 -0.38 0.04 -0.11 -0.24 12 1 0.28 0.01 -0.07 -0.25 -0.01 0.06 -0.19 -0.01 0.05 13 1 -0.19 0.18 -0.25 0.20 -0.18 0.26 0.16 -0.15 0.20 14 1 -0.01 0.02 0.06 0.00 -0.00 -0.01 -0.00 0.00 0.01 15 6 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 16 1 -0.05 0.11 -0.11 0.06 -0.12 0.13 -0.17 0.32 -0.34 17 1 -0.05 -0.14 -0.04 0.06 0.18 0.05 -0.13 -0.36 -0.09 18 1 0.15 0.00 0.00 -0.20 -0.00 0.00 0.49 0.00 -0.00 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 20 1 -0.03 0.06 -0.06 0.03 -0.06 0.06 -0.05 0.10 -0.10 21 1 0.08 -0.00 -0.00 -0.11 0.00 0.00 0.14 -0.00 -0.00 22 1 -0.02 0.02 0.07 0.04 -0.03 -0.11 -0.05 0.05 0.17 23 1 -0.01 0.02 -0.02 0.02 -0.02 0.02 0.01 -0.02 0.02 55 56 57 A A A Frequencies -- 3045.1880 3073.5644 3074.6423 Red. masses -- 1.0979 1.1014 1.1015 Frc consts -- 5.9984 6.1305 6.1349 IR Inten -- 17.4095 4.2208 3.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 3 6 -0.03 -0.08 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.03 5 1 -0.02 0.04 -0.03 0.05 -0.06 0.07 -0.12 0.15 -0.17 6 1 0.01 -0.06 -0.12 -0.01 0.07 0.14 0.02 -0.12 -0.22 7 1 -0.14 -0.26 0.02 0.05 0.09 -0.01 -0.05 -0.09 0.01 8 1 -0.03 0.20 0.41 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 9 1 0.34 0.71 -0.10 -0.01 -0.03 0.01 0.01 0.02 -0.00 10 6 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 -0.07 11 1 0.01 -0.03 -0.06 -0.02 0.08 0.15 -0.08 0.25 0.48 12 1 0.04 0.00 -0.01 -0.06 -0.00 0.01 0.01 0.00 -0.02 13 1 -0.01 0.01 -0.01 0.08 -0.07 0.10 0.33 -0.31 0.41 14 1 -0.02 0.03 0.08 -0.00 0.01 0.01 -0.01 0.03 0.05 15 6 0.01 -0.00 0.00 0.05 -0.01 0.02 0.01 0.02 -0.00 16 1 -0.01 0.01 -0.02 -0.11 0.23 -0.25 0.04 -0.06 0.07 17 1 0.01 0.01 0.00 -0.03 -0.12 -0.02 -0.06 -0.16 -0.04 18 1 -0.06 -0.00 0.00 -0.47 -0.00 0.01 -0.08 0.01 0.00 19 6 -0.01 0.00 -0.01 -0.06 0.02 -0.00 0.01 -0.01 0.03 20 1 0.01 -0.03 0.03 0.11 -0.25 0.24 -0.10 0.20 -0.18 21 1 0.12 0.00 -0.01 0.59 0.01 -0.02 -0.10 -0.00 0.01 22 1 -0.03 0.03 0.10 0.05 -0.05 -0.20 0.06 -0.05 -0.17 23 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3076.9660 3077.3937 3080.7257 Red. masses -- 1.1014 1.1008 1.1002 Frc consts -- 6.1441 6.1420 6.1524 IR Inten -- 21.3797 56.3334 101.2750 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 3 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.01 4 6 0.01 -0.01 0.04 0.02 -0.01 0.06 -0.01 -0.01 -0.01 5 1 -0.19 0.24 -0.28 -0.26 0.32 -0.38 0.02 -0.03 0.03 6 1 0.02 -0.14 -0.25 0.04 -0.21 -0.39 -0.01 0.08 0.15 7 1 0.02 0.04 0.01 -0.00 -0.01 0.02 0.07 0.12 -0.01 8 1 0.01 -0.05 -0.10 0.01 -0.07 -0.13 -0.00 0.04 0.09 9 1 -0.03 -0.07 0.01 -0.02 -0.04 0.01 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.00 -0.00 -0.03 11 1 -0.00 0.01 0.03 0.03 -0.09 -0.17 -0.04 0.12 0.24 12 1 -0.01 -0.00 0.00 -0.05 -0.00 0.02 -0.10 -0.01 0.02 13 1 0.01 -0.01 0.01 -0.11 0.11 -0.14 0.11 -0.11 0.14 14 1 -0.00 0.00 0.00 0.01 -0.02 -0.06 -0.01 0.03 0.06 15 6 0.03 -0.01 0.01 -0.02 0.00 -0.01 -0.05 0.02 -0.03 16 1 -0.07 0.15 -0.16 0.03 -0.08 0.08 0.14 -0.29 0.31 17 1 0.00 -0.02 -0.00 0.02 0.07 0.02 0.01 0.06 0.01 18 1 -0.26 -0.00 0.01 0.23 -0.00 -0.01 0.48 0.01 -0.01 19 6 0.02 0.01 -0.07 -0.04 0.01 0.02 -0.03 0.02 -0.04 20 1 0.14 -0.28 0.25 0.01 -0.04 0.05 0.16 -0.33 0.30 21 1 -0.26 0.00 -0.01 0.43 0.01 -0.01 0.23 0.01 -0.02 22 1 -0.18 0.16 0.56 0.09 -0.08 -0.31 -0.08 0.07 0.22 23 1 0.01 -0.02 0.01 0.01 -0.02 0.02 0.06 -0.10 0.10 61 62 63 A A A Frequencies -- 3083.3598 3088.7444 3092.2925 Red. masses -- 1.1009 1.1002 1.0992 Frc consts -- 6.1665 6.1843 6.1930 IR Inten -- 40.9520 65.7783 28.8242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 4 6 0.01 0.05 -0.00 -0.01 -0.03 0.00 -0.01 -0.06 0.00 5 1 0.12 -0.13 0.18 -0.07 0.07 -0.10 -0.11 0.12 -0.16 6 1 0.02 -0.08 -0.17 -0.01 0.04 0.10 -0.01 0.07 0.16 7 1 -0.25 -0.43 0.03 0.15 0.27 -0.02 0.27 0.48 -0.03 8 1 0.01 -0.05 -0.10 -0.00 0.02 0.04 -0.01 0.03 0.06 9 1 -0.09 -0.18 0.02 0.05 0.11 -0.01 0.06 0.13 -0.02 10 6 -0.06 0.01 0.01 -0.00 -0.00 -0.02 -0.06 0.01 0.02 11 1 0.01 -0.06 -0.13 -0.03 0.08 0.16 0.02 -0.11 -0.23 12 1 0.57 0.04 -0.14 -0.00 0.00 -0.00 0.63 0.05 -0.16 13 1 0.13 -0.14 0.20 0.06 -0.06 0.07 0.08 -0.09 0.13 14 1 0.01 -0.02 -0.04 -0.00 0.01 0.02 0.01 -0.01 -0.03 15 6 -0.01 -0.02 0.00 -0.02 -0.08 0.01 0.01 0.02 -0.00 16 1 -0.04 0.06 -0.07 -0.15 0.26 -0.30 0.04 -0.07 0.08 17 1 0.08 0.24 0.06 0.24 0.69 0.19 -0.07 -0.19 -0.05 18 1 0.12 -0.01 -0.00 0.19 -0.02 -0.00 -0.05 0.00 -0.00 19 6 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 20 1 0.06 -0.12 0.11 -0.04 0.08 -0.07 -0.01 0.02 -0.02 21 1 0.11 0.00 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 22 1 -0.01 0.01 0.03 0.02 -0.01 -0.04 0.01 -0.01 -0.02 23 1 0.01 -0.02 0.02 -0.03 0.04 -0.05 0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 100.12520 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 541.874498 1085.986543 1264.748467 X 0.999982 0.004274 -0.004223 Y -0.004237 0.999951 0.008922 Z 0.004260 -0.008904 0.999951 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15984 0.07976 0.06848 Rotational constants (GHZ): 3.33055 1.66184 1.42696 Zero-point vibrational energy 566596.0 (Joules/Mol) 135.41970 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 90.76 117.81 299.88 312.39 322.22 (Kelvin) 335.06 350.12 410.05 453.30 491.33 612.73 689.90 797.22 1063.84 1132.48 1230.62 1325.00 1336.74 1384.54 1407.13 1424.24 1472.97 1515.07 1526.84 1643.33 1700.63 1717.76 1743.62 1866.25 1893.40 1931.92 1964.60 1988.50 2008.59 2018.74 2028.22 2040.99 2047.69 2137.33 2143.50 2153.23 2155.98 2162.43 2170.16 2171.44 2175.94 2176.43 4280.82 4299.36 4336.18 4340.96 4345.27 4348.22 4354.10 4381.35 4422.17 4423.72 4427.07 4427.68 4432.48 4436.27 4444.01 4449.12 Zero-point correction= 0.215805 (Hartree/Particle) Thermal correction to Energy= 0.225507 Thermal correction to Enthalpy= 0.226451 Thermal correction to Gibbs Free Energy= 0.181922 Sum of electronic and zero-point Energies= -276.263608 Sum of electronic and thermal Energies= -276.253905 Sum of electronic and thermal Enthalpies= -276.252961 Sum of electronic and thermal Free Energies= -276.297491 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 141.508 35.515 93.720 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.722 Rotational 0.889 2.981 28.100 Vibrational 139.730 29.553 25.898 Vibration 1 0.597 1.972 4.358 Vibration 2 0.600 1.962 3.845 Vibration 3 0.642 1.828 2.057 Vibration 4 0.646 1.815 1.983 Vibration 5 0.649 1.805 1.927 Vibration 6 0.654 1.791 1.857 Vibration 7 0.659 1.774 1.778 Vibration 8 0.683 1.702 1.503 Vibration 9 0.702 1.645 1.336 Vibration 10 0.721 1.593 1.205 Vibration 11 0.788 1.414 0.872 Vibration 12 0.836 1.296 0.711 Vibration 13 0.910 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.209783D-83 -83.678230 -192.676245 Total V=0 0.384685D+16 15.585106 35.886032 Vib (Bot) 0.172501D-96 -96.763208 -222.805521 Vib (Bot) 1 0.327252D+01 0.514882 1.185559 Vib (Bot) 2 0.251443D+01 0.400440 0.922048 Vib (Bot) 3 0.953525D+00 -0.020668 -0.047589 Vib (Bot) 4 0.912119D+00 -0.039948 -0.091985 Vib (Bot) 5 0.881749D+00 -0.054655 -0.125847 Vib (Bot) 6 0.844682D+00 -0.073307 -0.168795 Vib (Bot) 7 0.804528D+00 -0.094459 -0.217499 Vib (Bot) 8 0.672806D+00 -0.172110 -0.396299 Vib (Bot) 9 0.598407D+00 -0.223004 -0.513485 Vib (Bot) 10 0.543227D+00 -0.265018 -0.610227 Vib (Bot) 11 0.410453D+00 -0.386736 -0.890493 Vib (Bot) 12 0.348938D+00 -0.457252 -1.052861 Vib (Bot) 13 0.282107D+00 -0.549586 -1.265468 Vib (V=0) 0.316321D+03 2.500127 5.756756 Vib (V=0) 1 0.381049D+01 0.580981 1.337758 Vib (V=0) 2 0.306367D+01 0.486241 1.119612 Vib (V=0) 3 0.157667D+01 0.197740 0.455313 Vib (V=0) 4 0.154017D+01 0.187570 0.431895 Vib (V=0) 5 0.151365D+01 0.180025 0.414523 Vib (V=0) 6 0.148157D+01 0.170723 0.393105 Vib (V=0) 7 0.144724D+01 0.160541 0.369659 Vib (V=0) 8 0.133825D+01 0.126538 0.291365 Vib (V=0) 9 0.127980D+01 0.107143 0.246705 Vib (V=0) 10 0.123831D+01 0.092828 0.213744 Vib (V=0) 11 0.114689D+01 0.059523 0.137058 Vib (V=0) 12 0.110972D+01 0.045213 0.104107 Vib (V=0) 13 0.107409D+01 0.031042 0.071478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393794D+08 7.595269 17.488753 Rotational 0.308823D+06 5.489709 12.640523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001135 -0.000004335 0.000007508 2 6 -0.000008474 0.000005077 -0.000007793 3 6 0.000003626 -0.000002433 0.000005354 4 6 0.000000507 -0.000002913 -0.000001730 5 1 0.000000533 0.000000279 -0.000001382 6 1 -0.000001404 0.000000919 0.000001326 7 1 0.000001200 -0.000000181 -0.000000607 8 1 0.000002081 -0.000003817 -0.000002212 9 1 -0.000001125 0.000000475 -0.000001551 10 6 0.000001461 -0.000000993 -0.000001042 11 1 0.000000924 -0.000004166 -0.000001855 12 1 0.000001946 0.000001108 -0.000002554 13 1 0.000001411 -0.000000544 -0.000002390 14 1 -0.000000987 0.000003566 -0.000000106 15 6 -0.000002511 0.000003807 0.000000873 16 1 0.000002505 0.000000202 0.000001522 17 1 0.000001101 -0.000002732 0.000001481 18 1 -0.000000624 0.000002326 -0.000000169 19 6 0.000002343 0.000005025 0.000000068 20 1 0.000000078 0.000000968 0.000000770 21 1 -0.000001373 -0.000001162 0.000001515 22 1 -0.000001405 0.000001074 0.000002265 23 1 -0.000002950 -0.000001550 0.000000711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008474 RMS 0.000002676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015903 RMS 0.000002324 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00094 0.00167 0.00214 0.00265 0.00337 Eigenvalues --- 0.00501 0.03477 0.03629 0.03776 0.03952 Eigenvalues --- 0.04246 0.04362 0.04437 0.04509 0.04549 Eigenvalues --- 0.04589 0.04604 0.04624 0.04706 0.04783 Eigenvalues --- 0.04859 0.04957 0.07293 0.10608 0.11748 Eigenvalues --- 0.11894 0.12035 0.12136 0.12774 0.13197 Eigenvalues --- 0.13471 0.14141 0.14253 0.14430 0.14766 Eigenvalues --- 0.15735 0.17590 0.18103 0.18822 0.19294 Eigenvalues --- 0.21453 0.26503 0.26891 0.27370 0.28229 Eigenvalues --- 0.29442 0.30104 0.31825 0.32236 0.32441 Eigenvalues --- 0.32834 0.32856 0.32922 0.32968 0.32999 Eigenvalues --- 0.33031 0.33183 0.33330 0.33603 0.34008 Eigenvalues --- 0.34096 0.34205 0.34274 Angle between quadratic step and forces= 73.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93606 -0.00002 0.00000 -0.00005 -0.00005 2.93601 R2 2.90094 -0.00000 0.00000 -0.00001 -0.00001 2.90093 R3 2.89976 0.00000 0.00000 0.00001 0.00001 2.89977 R4 2.07361 0.00000 0.00000 0.00001 0.00001 2.07361 R5 2.91175 0.00000 0.00000 0.00002 0.00002 2.91177 R6 2.90139 -0.00000 0.00000 -0.00001 -0.00001 2.90138 R7 2.07578 0.00000 0.00000 0.00001 0.00001 2.07579 R8 2.89458 -0.00000 0.00000 -0.00001 -0.00001 2.89457 R9 2.06975 0.00000 0.00000 0.00001 0.00001 2.06976 R10 2.06703 0.00000 0.00000 0.00000 0.00000 2.06704 R11 2.06499 -0.00000 0.00000 0.00000 0.00000 2.06499 R12 2.06716 0.00000 0.00000 0.00001 0.00001 2.06717 R13 2.06368 -0.00000 0.00000 -0.00000 -0.00000 2.06368 R14 2.06646 0.00000 0.00000 0.00001 0.00001 2.06647 R15 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06286 R16 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R17 2.06573 0.00000 0.00000 0.00001 0.00001 2.06574 R18 2.06371 0.00000 0.00000 0.00001 0.00001 2.06372 R19 2.06557 -0.00000 0.00000 -0.00000 -0.00000 2.06557 R20 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R21 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R22 2.06621 0.00000 0.00000 0.00000 0.00000 2.06621 A1 1.98891 -0.00000 0.00000 -0.00002 -0.00002 1.98889 A2 1.95970 -0.00000 0.00000 -0.00001 -0.00001 1.95969 A3 1.84568 0.00000 0.00000 0.00001 0.00001 1.84569 A4 1.92828 0.00000 0.00000 0.00001 0.00001 1.92828 A5 1.87008 0.00000 0.00000 0.00000 0.00000 1.87008 A6 1.86247 -0.00000 0.00000 0.00001 0.00001 1.86248 A7 1.98228 -0.00000 0.00000 -0.00004 -0.00004 1.98224 A8 1.94326 -0.00000 0.00000 -0.00002 -0.00002 1.94325 A9 1.84658 0.00000 0.00000 0.00003 0.00003 1.84661 A10 1.94795 0.00000 0.00000 -0.00001 -0.00001 1.94794 A11 1.86776 0.00000 0.00000 0.00002 0.00002 1.86778 A12 1.86765 0.00000 0.00000 0.00003 0.00003 1.86768 A13 1.99380 0.00000 0.00000 0.00002 0.00002 1.99382 A14 1.90877 -0.00000 0.00000 -0.00001 -0.00001 1.90877 A15 1.90959 -0.00000 0.00000 -0.00003 -0.00003 1.90956 A16 1.90510 -0.00000 0.00000 0.00001 0.00001 1.90511 A17 1.88928 -0.00000 0.00000 0.00001 0.00001 1.88928 A18 1.85193 0.00000 0.00000 -0.00000 -0.00000 1.85193 A19 1.93583 -0.00000 0.00000 -0.00001 -0.00001 1.93582 A20 1.93852 0.00000 0.00000 0.00001 0.00001 1.93853 A21 1.95731 0.00000 0.00000 0.00000 0.00000 1.95731 A22 1.87743 0.00000 0.00000 -0.00000 -0.00000 1.87742 A23 1.87271 0.00000 0.00000 0.00001 0.00001 1.87272 A24 1.87853 -0.00000 0.00000 -0.00000 -0.00000 1.87853 A25 1.94734 0.00000 0.00000 0.00001 0.00001 1.94735 A26 1.94839 -0.00000 0.00000 -0.00002 -0.00002 1.94837 A27 1.93725 -0.00000 0.00000 -0.00001 -0.00001 1.93723 A28 1.87380 0.00000 0.00000 0.00001 0.00001 1.87382 A29 1.88008 -0.00000 0.00000 -0.00001 -0.00001 1.88007 A30 1.87342 0.00000 0.00000 0.00002 0.00002 1.87344 A31 1.94665 -0.00000 0.00000 -0.00000 -0.00000 1.94665 A32 1.95777 0.00000 0.00000 0.00001 0.00001 1.95778 A33 1.92656 -0.00000 0.00000 -0.00001 -0.00001 1.92655 A34 1.88241 -0.00000 0.00000 -0.00002 -0.00002 1.88239 A35 1.87252 0.00000 0.00000 0.00001 0.00001 1.87253 A36 1.87427 0.00000 0.00000 0.00001 0.00001 1.87428 A37 1.95366 0.00000 0.00000 0.00000 0.00000 1.95366 A38 1.93246 -0.00000 0.00000 -0.00002 -0.00002 1.93244 A39 1.94313 -0.00000 0.00000 -0.00001 -0.00001 1.94313 A40 1.87042 0.00000 0.00000 0.00001 0.00001 1.87043 A41 1.88105 0.00000 0.00000 0.00000 0.00000 1.88105 A42 1.87974 0.00000 0.00000 0.00001 0.00001 1.87975 D1 0.98459 -0.00000 0.00000 -0.00015 -0.00015 0.98444 D2 -1.23208 0.00000 0.00000 -0.00009 -0.00009 -1.23217 D3 3.02810 -0.00000 0.00000 -0.00014 -0.00014 3.02797 D4 -1.22455 -0.00000 0.00000 -0.00014 -0.00014 -1.22469 D5 2.84197 0.00000 0.00000 -0.00008 -0.00008 2.84189 D6 0.81897 -0.00000 0.00000 -0.00012 -0.00012 0.81885 D7 3.03396 -0.00000 0.00000 -0.00015 -0.00015 3.03381 D8 0.81729 -0.00000 0.00000 -0.00009 -0.00009 0.81720 D9 -1.20571 -0.00000 0.00000 -0.00014 -0.00014 -1.20584 D10 -1.17050 0.00000 0.00000 -0.00003 -0.00003 -1.17053 D11 0.94333 -0.00000 0.00000 -0.00005 -0.00005 0.94328 D12 3.03274 0.00000 0.00000 -0.00003 -0.00003 3.03271 D13 1.05494 -0.00000 0.00000 -0.00005 -0.00005 1.05489 D14 -3.11441 -0.00000 0.00000 -0.00007 -0.00007 -3.11448 D15 -1.02500 -0.00000 0.00000 -0.00005 -0.00005 -1.02506 D16 3.07744 0.00000 0.00000 -0.00003 -0.00003 3.07741 D17 -1.09191 0.00000 0.00000 -0.00005 -0.00005 -1.09197 D18 0.99749 0.00000 0.00000 -0.00004 -0.00004 0.99746 D19 1.17159 -0.00000 0.00000 -0.00002 -0.00002 1.17157 D20 -3.02577 -0.00000 0.00000 -0.00001 -0.00001 -3.02578 D21 -0.93513 -0.00000 0.00000 -0.00001 -0.00001 -0.93515 D22 -1.06984 0.00000 0.00000 0.00001 0.00001 -1.06982 D23 1.01600 0.00000 0.00000 0.00001 0.00001 1.01601 D24 3.10663 0.00000 0.00000 0.00001 0.00001 3.10664 D25 -3.09708 -0.00000 0.00000 -0.00000 -0.00000 -3.09708 D26 -1.01125 -0.00000 0.00000 0.00000 0.00000 -1.01124 D27 1.07939 -0.00000 0.00000 0.00000 0.00000 1.07939 D28 2.87039 0.00000 0.00000 -0.00000 -0.00000 2.87039 D29 -1.27201 0.00000 0.00000 0.00002 0.00002 -1.27198 D30 0.74956 0.00000 0.00000 0.00000 0.00000 0.74956 D31 -1.19857 -0.00000 0.00000 -0.00007 -0.00007 -1.19864 D32 0.94221 -0.00000 0.00000 -0.00004 -0.00004 0.94217 D33 2.96378 -0.00000 0.00000 -0.00007 -0.00007 2.96371 D34 0.83926 0.00000 0.00000 -0.00002 -0.00002 0.83924 D35 2.98005 0.00000 0.00000 0.00000 0.00000 2.98005 D36 -1.28157 0.00000 0.00000 -0.00002 -0.00002 -1.28159 D37 1.17658 -0.00000 0.00000 -0.00000 -0.00000 1.17658 D38 -3.00988 -0.00000 0.00000 0.00001 0.00001 -3.00987 D39 -0.92052 -0.00000 0.00000 0.00001 0.00001 -0.92050 D40 -1.05868 0.00000 0.00000 0.00007 0.00007 -1.05861 D41 1.03804 0.00000 0.00000 0.00008 0.00008 1.03813 D42 3.12741 0.00000 0.00000 0.00009 0.00009 3.12750 D43 -3.09659 -0.00000 0.00000 0.00004 0.00004 -3.09655 D44 -0.99986 -0.00000 0.00000 0.00005 0.00005 -0.99981 D45 1.08950 -0.00000 0.00000 0.00005 0.00005 1.08955 D46 -3.09787 0.00000 0.00000 0.00017 0.00017 -3.09770 D47 -1.01094 0.00000 0.00000 0.00016 0.00016 -1.01078 D48 1.09184 0.00000 0.00000 0.00016 0.00016 1.09200 D49 1.04253 0.00000 0.00000 0.00015 0.00015 1.04268 D50 3.12946 -0.00000 0.00000 0.00014 0.00014 3.12960 D51 -1.05095 0.00000 0.00000 0.00015 0.00015 -1.05080 D52 -0.96588 -0.00000 0.00000 0.00014 0.00014 -0.96573 D53 1.12105 -0.00000 0.00000 0.00014 0.00014 1.12119 D54 -3.05936 -0.00000 0.00000 0.00014 0.00014 -3.05922 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.314778D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5537 -DE/DX = 0.0 ! ! R2 R(1,15) 1.5351 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5345 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0973 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5408 -DE/DX = 0.0 ! ! R6 R(2,10) 1.5353 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5317 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0953 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0938 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0927 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0939 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0935 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0931 -DE/DX = 0.0 ! ! R18 R(15,17) 1.0921 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0931 -DE/DX = 0.0 ! ! R20 R(19,20) 1.0932 -DE/DX = 0.0 ! ! R21 R(19,21) 1.0932 -DE/DX = 0.0 ! ! R22 R(19,22) 1.0934 -DE/DX = 0.0 ! ! A1 A(2,1,15) 113.9561 -DE/DX = 0.0 ! ! A2 A(2,1,19) 112.2823 -DE/DX = 0.0 ! ! A3 A(2,1,23) 105.7497 -DE/DX = 0.0 ! ! A4 A(15,1,19) 110.4821 -DE/DX = 0.0 ! ! A5 A(15,1,23) 107.1476 -DE/DX = 0.0 ! ! A6 A(19,1,23) 106.7119 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5761 -DE/DX = 0.0 ! ! A8 A(1,2,10) 111.3409 -DE/DX = 0.0 ! ! A9 A(1,2,14) 105.8014 -DE/DX = 0.0 ! ! A10 A(3,2,10) 111.6093 -DE/DX = 0.0 ! ! A11 A(3,2,14) 107.015 -DE/DX = 0.0 ! ! A12 A(10,2,14) 107.0084 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.2364 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3647 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.4114 -DE/DX = 0.0 ! ! A16 A(4,3,8) 109.154 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.2475 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.1079 -DE/DX = 0.0 ! ! A19 A(3,4,5) 110.9151 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.0692 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.1454 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5687 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.2983 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.6318 -DE/DX = 0.0 ! ! A25 A(2,10,11) 111.5743 -DE/DX = 0.0 ! ! A26 A(2,10,12) 111.6344 -DE/DX = 0.0 ! ! A27 A(2,10,13) 110.9961 -DE/DX = 0.0 ! ! A28 A(11,10,12) 107.361 -DE/DX = 0.0 ! ! A29 A(11,10,13) 107.7207 -DE/DX = 0.0 ! ! A30 A(12,10,13) 107.3393 -DE/DX = 0.0 ! ! A31 A(1,15,16) 111.5349 -DE/DX = 0.0 ! ! A32 A(1,15,17) 112.1719 -DE/DX = 0.0 ! ! A33 A(1,15,18) 110.3836 -DE/DX = 0.0 ! ! A34 A(16,15,17) 107.8543 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.2874 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.3877 -DE/DX = 0.0 ! ! A37 A(1,19,20) 111.9366 -DE/DX = 0.0 ! ! A38 A(1,19,21) 110.7219 -DE/DX = 0.0 ! ! A39 A(1,19,22) 111.3334 -DE/DX = 0.0 ! ! A40 A(20,19,21) 107.1672 -DE/DX = 0.0 ! ! A41 A(20,19,22) 107.7763 -DE/DX = 0.0 ! ! A42 A(21,19,22) 107.7009 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 56.4127 -DE/DX = 0.0 ! ! D2 D(15,1,2,10) -70.5931 -DE/DX = 0.0 ! ! D3 D(15,1,2,14) 173.4976 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -70.1615 -DE/DX = 0.0 ! ! D5 D(19,1,2,10) 162.8327 -DE/DX = 0.0 ! ! D6 D(19,1,2,14) 46.9234 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 173.8333 -DE/DX = 0.0 ! ! D8 D(23,1,2,10) 46.8274 -DE/DX = 0.0 ! ! D9 D(23,1,2,14) -69.0819 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) -67.0647 -DE/DX = 0.0 ! ! D11 D(2,1,15,17) 54.049 -DE/DX = 0.0 ! ! D12 D(2,1,15,18) 173.7633 -DE/DX = 0.0 ! ! D13 D(19,1,15,16) 60.4436 -DE/DX = 0.0 ! ! D14 D(19,1,15,17) -178.4428 -DE/DX = 0.0 ! ! D15 D(19,1,15,18) -58.7284 -DE/DX = 0.0 ! ! D16 D(23,1,15,16) 176.3242 -DE/DX = 0.0 ! ! D17 D(23,1,15,17) -62.5621 -DE/DX = 0.0 ! ! D18 D(23,1,15,18) 57.1522 -DE/DX = 0.0 ! ! D19 D(2,1,19,20) 67.127 -DE/DX = 0.0 ! ! D20 D(2,1,19,21) -173.3637 -DE/DX = 0.0 ! ! D21 D(2,1,19,22) -53.5791 -DE/DX = 0.0 ! ! D22 D(15,1,19,20) -61.2971 -DE/DX = 0.0 ! ! D23 D(15,1,19,21) 58.2123 -DE/DX = 0.0 ! ! D24 D(15,1,19,22) 177.9969 -DE/DX = 0.0 ! ! D25 D(23,1,19,20) -177.4494 -DE/DX = 0.0 ! ! D26 D(23,1,19,21) -57.9401 -DE/DX = 0.0 ! ! D27 D(23,1,19,22) 61.8445 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) 164.4614 -DE/DX = 0.0 ! ! D29 D(1,2,3,8) -72.8806 -DE/DX = 0.0 ! ! D30 D(1,2,3,9) 42.9465 -DE/DX = 0.0 ! ! D31 D(10,2,3,4) -68.6732 -DE/DX = 0.0 ! ! D32 D(10,2,3,8) 53.9848 -DE/DX = 0.0 ! ! D33 D(10,2,3,9) 169.8119 -DE/DX = 0.0 ! ! D34 D(14,2,3,4) 48.0862 -DE/DX = 0.0 ! ! D35 D(14,2,3,8) 170.7442 -DE/DX = 0.0 ! ! D36 D(14,2,3,9) -73.4287 -DE/DX = 0.0 ! ! D37 D(1,2,10,11) 67.413 -DE/DX = 0.0 ! ! D38 D(1,2,10,12) -172.4535 -DE/DX = 0.0 ! ! D39 D(1,2,10,13) -52.7418 -DE/DX = 0.0 ! ! D40 D(3,2,10,11) -60.658 -DE/DX = 0.0 ! ! D41 D(3,2,10,12) 59.4755 -DE/DX = 0.0 ! ! D42 D(3,2,10,13) 179.1871 -DE/DX = 0.0 ! ! D43 D(14,2,10,11) -177.4214 -DE/DX = 0.0 ! ! D44 D(14,2,10,12) -57.2879 -DE/DX = 0.0 ! ! D45 D(14,2,10,13) 62.4237 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -177.4947 -DE/DX = 0.0 ! ! D47 D(2,3,4,6) -57.9226 -DE/DX = 0.0 ! ! D48 D(2,3,4,7) 62.5577 -DE/DX = 0.0 ! ! D49 D(8,3,4,5) 59.7327 -DE/DX = 0.0 ! ! D50 D(8,3,4,6) 179.3048 -DE/DX = 0.0 ! ! D51 D(8,3,4,7) -60.2149 -DE/DX = 0.0 ! ! D52 D(9,3,4,5) -55.3406 -DE/DX = 0.0 ! ! D53 D(9,3,4,6) 64.2316 -DE/DX = 0.0 ! ! D54 D(9,3,4,7) -175.2881 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322724D-01 0.820283D-01 0.273617D+00 x -0.236093D-01 -0.600090D-01 -0.200168D+00 y 0.173518D-01 0.441038D-01 0.147114D+00 z -0.135286D-01 -0.343863D-01 -0.114700D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.866934D+02 0.128466D+02 0.142938D+02 aniso 0.133483D+02 0.197801D+01 0.220084D+01 xx 0.815857D+02 0.120897D+02 0.134517D+02 yx 0.253566D+01 0.375746D+00 0.418074D+00 yy 0.836246D+02 0.123919D+02 0.137878D+02 zx 0.122656D+01 0.181758D+00 0.202233D+00 zy -0.525845D+00 -0.779222D-01 -0.867001D-01 zz 0.948700D+02 0.140583D+02 0.156420D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00613483 0.00066017 -0.01746369 6 -2.16548016 -1.53219406 -1.26442702 6 -1.36933126 -2.90474680 -3.70584533 6 -3.21678188 -4.95831808 -4.57093705 1 -2.51374719 -5.91906862 -6.25820900 1 -3.47886093 -6.38885879 -3.10191878 1 -5.07507904 -4.18860511 -5.03251676 1 -1.13291271 -1.51992257 -5.22578762 1 0.48465580 -3.77629556 -3.43059804 6 -4.51604796 0.11625421 -1.68334671 1 -4.17592186 1.57752864 -3.10435047 1 -6.12562262 -1.00326367 -2.32471691 1 -5.08006823 1.05947889 0.06608020 1 -2.68748402 -2.99534802 0.11236085 6 1.21584279 1.96959465 -1.77113222 1 2.23407489 1.07349640 -3.32916358 1 -0.18188519 3.25232249 -2.58344911 1 2.57806514 3.12074162 -0.72911521 6 2.03911305 -1.71381288 1.13846699 1 3.07505733 -2.76528155 -0.30693880 1 3.42350902 -0.59883541 2.19111407 1 1.21241261 -3.08466784 2.44481226 1 -0.86551662 1.03518176 1.55410498 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.322724D-01 0.820283D-01 0.273617D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.322724D-01 0.820283D-01 0.273617D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.866934D+02 0.128466D+02 0.142938D+02 aniso 0.133483D+02 0.197801D+01 0.220084D+01 xx 0.888228D+02 0.131622D+02 0.146449D+02 yx 0.293267D+01 0.434577D+00 0.483532D+00 yy 0.877534D+02 0.130037D+02 0.144686D+02 zx 0.531697D+01 0.787893D+00 0.876649D+00 zy 0.382192D+01 0.566350D+00 0.630150D+00 zz 0.835042D+02 0.123740D+02 0.137680D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H16\KDEGLOPPER\31-Jan -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C7H16 2,3-dimethylpentane gauche conformation\\0,1\C,0.0 086860218,-0.0043472082,0.001311203\C,0.0004203469,-0.0317065802,1.554 7464182\C,1.4092915724,-0.0311989464,2.1786383277\C,1.4364150447,0.317 058103,3.6700241969\H,2.4622468434,0.3449514894,4.0455035868\H,0.99113 91977,1.2993967012,3.8526256321\H,0.8896799857,-0.4111616998,4.2728153 536\H,1.8725281524,-1.0125256265,2.0302745941\H,2.041675858,0.68628555 73,1.6478244886\C,-0.8539713807,-1.1902739472,2.0886274375\H,-0.406064 7218,-2.1604555559,1.8564163677\H,-0.9720389114,-1.1370731965,3.172539 3152\H,-1.8554723877,-1.1727094784,1.6505303277\H,-0.4900444567,0.9000 118792,1.8677105569\C,0.7975546567,-1.1555638135,-0.6381827487\H,1.867 7678935,-1.0719144723,-0.4317893596\H,0.4631728185,-2.1322042762,-0.28 18490761\H,0.6743492421,-1.144377997,-1.7242130297\C,0.4827595837,1.34 51579726,-0.5543291148\H,1.537997909,1.5289202997,-0.3355704381\H,0.36 8052647,1.3778616587,-1.641010534\H,-0.0944066798,2.1732526601,-0.1340 43227\H,-1.0387532707,-0.1209765805,-0.3042147992\\Version=ES64L-G16Re vC.01\State=1-A\HF=-276.4794127\RMSD=1.060e-09\RMSF=2.676e-06\ZeroPoin t=0.215805\Thermal=0.2255073\ETot=-276.2539054\HTot=-276.2529612\GTot= -276.2974907\Dipole=-0.0236093,0.0173518,-0.0135286\DipoleDeriv=0.0940 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Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 38 minutes 16.1 seconds. Elapsed time: 0 days 0 hours 38 minutes 23.5 seconds. File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 31 20:48:34 2026.