Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379074/Gau-31046.inp" -scrdir="/scratch/webmo-13362/379074/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31047. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB ---------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) FREQ Geom=Connectivity ---------------------------------------------------------- 1/14=-1,18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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 (R)-3-methylhexane conformer 3 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 C 4 B11 3 A10 2 D9 0 H 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 12 B14 4 A13 3 D12 0 H 4 B15 3 A14 2 D13 0 H 3 B16 2 A15 1 D14 0 H 3 B17 2 A16 1 D15 0 H 2 B18 1 A17 3 D16 0 H 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53277 B2 1.53533 B3 1.54293 B4 1.54331 B5 1.53318 B6 1.09611 B7 1.0955 B8 1.0974 B9 1.09906 B10 1.10032 B11 1.53707 B12 1.09506 B13 1.09856 B14 1.09503 B15 1.10254 B16 1.10015 B17 1.10135 B18 1.09749 B19 1.0997 B20 1.0961 B21 1.09713 B22 1.09707 A1 112.74299 A2 115.53724 A3 110.05921 A4 115.14101 A5 110.83887 A6 112.22038 A7 111.09726 A8 108.37762 A9 108.93721 A10 111.93227 A11 111.73934 A12 110.66873 A13 111.75522 A14 107.48286 A15 108.30075 A16 109.21726 A17 109.02745 A18 109.37773 A19 111.44645 A20 111.18449 A21 111.18781 D1 -175.08593 D2 -125.01148 D3 -171.07945 D4 175.69761 D5 -64.36222 D6 56.1747 D7 -49.27453 D8 65.55519 D9 0. D10 178.30771 D11 -61.72967 D12 58.24048 D13 118.33584 D14 -53.26555 D15 61.60319 D16 122.69313 D17 -121.64702 D18 -179.99464 D19 -59.88056 D20 59.81963 The following ModRedundant input section has been read: D 2 3 4 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,21) 1.0961 estimate D2E/DX2 ! ! R3 R(1,22) 1.0971 estimate D2E/DX2 ! ! R4 R(1,23) 1.0971 estimate D2E/DX2 ! ! R5 R(2,3) 1.5353 estimate D2E/DX2 ! ! R6 R(2,19) 1.0975 estimate D2E/DX2 ! ! R7 R(2,20) 1.0997 estimate D2E/DX2 ! ! R8 R(3,4) 1.5429 estimate D2E/DX2 ! ! R9 R(3,17) 1.1001 estimate D2E/DX2 ! ! R10 R(3,18) 1.1013 estimate D2E/DX2 ! ! R11 R(4,5) 1.5433 estimate D2E/DX2 ! ! R12 R(4,12) 1.5371 estimate D2E/DX2 ! ! R13 R(4,16) 1.1025 estimate D2E/DX2 ! ! R14 R(5,6) 1.5332 estimate D2E/DX2 ! ! R15 R(5,10) 1.0991 estimate D2E/DX2 ! ! R16 R(5,11) 1.1003 estimate D2E/DX2 ! ! R17 R(6,7) 1.0961 estimate D2E/DX2 ! ! R18 R(6,8) 1.0955 estimate D2E/DX2 ! ! R19 R(6,9) 1.0974 estimate D2E/DX2 ! ! R20 R(12,13) 1.0951 estimate D2E/DX2 ! ! R21 R(12,14) 1.0986 estimate D2E/DX2 ! ! R22 R(12,15) 1.095 estimate D2E/DX2 ! ! A1 A(2,1,21) 111.4465 estimate D2E/DX2 ! ! A2 A(2,1,22) 111.1845 estimate D2E/DX2 ! ! A3 A(2,1,23) 111.1878 estimate D2E/DX2 ! ! A4 A(21,1,22) 107.6557 estimate D2E/DX2 ! ! A5 A(21,1,23) 107.7104 estimate D2E/DX2 ! ! A6 A(22,1,23) 107.466 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.743 estimate D2E/DX2 ! ! A8 A(1,2,19) 109.0275 estimate D2E/DX2 ! ! A9 A(1,2,20) 109.3777 estimate D2E/DX2 ! ! A10 A(3,2,19) 110.1749 estimate D2E/DX2 ! ! A11 A(3,2,20) 109.16 estimate D2E/DX2 ! ! A12 A(19,2,20) 106.1412 estimate D2E/DX2 ! ! A13 A(2,3,4) 115.5372 estimate D2E/DX2 ! ! A14 A(2,3,17) 108.3008 estimate D2E/DX2 ! ! A15 A(2,3,18) 109.2173 estimate D2E/DX2 ! ! A16 A(4,3,17) 108.4404 estimate D2E/DX2 ! ! A17 A(4,3,18) 109.0274 estimate D2E/DX2 ! ! A18 A(17,3,18) 105.8826 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.0592 estimate D2E/DX2 ! ! A20 A(3,4,12) 111.9323 estimate D2E/DX2 ! ! A21 A(3,4,16) 107.4829 estimate D2E/DX2 ! ! A22 A(5,4,12) 111.828 estimate D2E/DX2 ! ! A23 A(5,4,16) 107.3894 estimate D2E/DX2 ! ! A24 A(12,4,16) 107.923 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.141 estimate D2E/DX2 ! ! A26 A(4,5,10) 108.3776 estimate D2E/DX2 ! ! A27 A(4,5,11) 108.9372 estimate D2E/DX2 ! ! A28 A(6,5,10) 108.5918 estimate D2E/DX2 ! ! A29 A(6,5,11) 109.454 estimate D2E/DX2 ! ! A30 A(10,5,11) 105.9393 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.8389 estimate D2E/DX2 ! ! A32 A(5,6,8) 112.2204 estimate D2E/DX2 ! ! A33 A(5,6,9) 111.0973 estimate D2E/DX2 ! ! A34 A(7,6,8) 107.2941 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.5548 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.6204 estimate D2E/DX2 ! ! A37 A(4,12,13) 111.7393 estimate D2E/DX2 ! ! A38 A(4,12,14) 110.6687 estimate D2E/DX2 ! ! A39 A(4,12,15) 111.7552 estimate D2E/DX2 ! ! A40 A(13,12,14) 107.6573 estimate D2E/DX2 ! ! A41 A(13,12,15) 107.1549 estimate D2E/DX2 ! ! A42 A(14,12,15) 107.6549 estimate D2E/DX2 ! ! D1 D(21,1,2,3) -179.9946 estimate D2E/DX2 ! ! D2 D(21,1,2,19) -57.3015 estimate D2E/DX2 ! ! D3 D(21,1,2,20) 58.3583 estimate D2E/DX2 ! ! D4 D(22,1,2,3) -59.8806 estimate D2E/DX2 ! ! D5 D(22,1,2,19) 62.8126 estimate D2E/DX2 ! ! D6 D(22,1,2,20) 178.4724 estimate D2E/DX2 ! ! D7 D(23,1,2,3) 59.8196 estimate D2E/DX2 ! ! D8 D(23,1,2,19) -177.4872 estimate D2E/DX2 ! ! D9 D(23,1,2,20) -61.8274 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -175.0859 estimate D2E/DX2 ! ! D11 D(1,2,3,17) -53.2655 estimate D2E/DX2 ! ! D12 D(1,2,3,18) 61.6032 estimate D2E/DX2 ! ! D13 D(19,2,3,4) 62.8655 estimate D2E/DX2 ! ! D14 D(19,2,3,17) -175.3141 estimate D2E/DX2 ! ! D15 D(19,2,3,18) -60.4454 estimate D2E/DX2 ! ! D16 D(20,2,3,4) -53.3157 estimate D2E/DX2 ! ! D17 D(20,2,3,17) 68.5047 estimate D2E/DX2 ! ! D18 D(20,2,3,18) -176.6266 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -125.0115 estimate D2E/DX2 ! ! D20 D(2,3,4,12) 0.0 Frozen ! ! D21 D(2,3,4,16) 118.3358 estimate D2E/DX2 ! ! D22 D(17,3,4,5) 113.243 estimate D2E/DX2 ! ! D23 D(17,3,4,12) -121.7455 estimate D2E/DX2 ! ! D24 D(17,3,4,16) -3.4097 estimate D2E/DX2 ! ! D25 D(18,3,4,5) -1.6006 estimate D2E/DX2 ! ! D26 D(18,3,4,12) 123.4108 estimate D2E/DX2 ! ! D27 D(18,3,4,16) -118.2533 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -171.0794 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -49.2745 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 65.5552 estimate D2E/DX2 ! ! D31 D(12,4,5,6) 63.8493 estimate D2E/DX2 ! ! D32 D(12,4,5,10) -174.3457 estimate D2E/DX2 ! ! D33 D(12,4,5,11) -59.516 estimate D2E/DX2 ! ! D34 D(16,4,5,6) -54.3683 estimate D2E/DX2 ! ! D35 D(16,4,5,10) 67.4366 estimate D2E/DX2 ! ! D36 D(16,4,5,11) -177.7337 estimate D2E/DX2 ! ! D37 D(3,4,12,13) 178.3077 estimate D2E/DX2 ! ! D38 D(3,4,12,14) -61.7297 estimate D2E/DX2 ! ! D39 D(3,4,12,15) 58.2405 estimate D2E/DX2 ! ! D40 D(5,4,12,13) -57.6651 estimate D2E/DX2 ! ! D41 D(5,4,12,14) 62.2975 estimate D2E/DX2 ! ! D42 D(5,4,12,15) -177.7324 estimate D2E/DX2 ! ! D43 D(16,4,12,13) 60.2338 estimate D2E/DX2 ! ! D44 D(16,4,12,14) -179.8035 estimate D2E/DX2 ! ! D45 D(16,4,12,15) -59.8334 estimate D2E/DX2 ! ! D46 D(4,5,6,7) 175.6976 estimate D2E/DX2 ! ! D47 D(4,5,6,8) -64.3622 estimate D2E/DX2 ! ! D48 D(4,5,6,9) 56.1747 estimate D2E/DX2 ! ! D49 D(10,5,6,7) 54.0084 estimate D2E/DX2 ! ! D50 D(10,5,6,8) 173.9486 estimate D2E/DX2 ! ! D51 D(10,5,6,9) -65.5145 estimate D2E/DX2 ! ! D52 D(11,5,6,7) -61.2117 estimate D2E/DX2 ! ! D53 D(11,5,6,8) 58.7285 estimate D2E/DX2 ! ! D54 D(11,5,6,9) 179.2654 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.532772 3 6 0 1.415954 0.000000 2.126327 4 6 0 1.493150 -0.119258 3.662707 5 6 0 2.310559 1.053526 4.244269 6 6 0 2.643456 0.938709 5.736463 7 1 0 3.286880 1.766104 6.057228 8 1 0 1.745906 0.961911 6.364150 9 1 0 3.175253 0.003219 5.951702 10 1 0 3.250694 1.133729 3.680673 11 1 0 1.767427 1.992772 4.061182 12 6 0 0.098612 -0.216287 4.301806 13 1 0 0.157889 -0.330693 5.389257 14 1 0 -0.487263 0.689354 4.093471 15 1 0 -0.465409 -1.072479 3.917230 16 1 0 2.038612 -1.048634 3.895799 17 1 0 1.976065 -0.837084 1.683726 18 1 0 1.941484 0.914841 1.810341 19 1 0 -0.560406 0.873153 1.890576 20 1 0 -0.544308 -0.883136 1.897646 21 1 0 -1.020201 0.000095 -0.400767 22 1 0 0.513340 0.884866 -0.396473 23 1 0 0.514243 -0.884254 -0.396511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532772 0.000000 3 C 2.554642 1.535329 0.000000 4 C 3.957163 2.603909 1.542933 0.000000 5 C 4.945949 3.714944 2.529014 1.543306 0.000000 6 C 6.385612 5.053716 3.926960 2.596721 1.533182 7 H 7.114261 5.864589 4.698028 3.536352 2.178943 8 H 6.669023 5.226440 4.358129 2.920721 2.195706 9 H 6.745739 5.441432 4.210538 2.843232 2.183156 10 H 5.039812 4.057811 2.658496 2.158531 1.099057 11 H 4.856762 3.672573 2.799702 2.166721 1.100316 12 C 4.308369 2.779218 2.552426 1.537074 2.551165 13 H 5.401701 3.873856 3.512662 2.192852 2.803756 14 H 4.179610 2.696259 2.822605 2.182073 2.825449 15 H 4.087971 2.655646 2.810173 2.193027 3.511816 16 H 4.520268 3.292334 2.149038 1.102543 2.148130 17 H 2.727724 2.151356 1.100150 2.159826 3.200417 18 H 2.807780 2.164102 1.101346 2.168323 2.465655 19 H 2.156555 1.097486 2.173471 2.888325 3.716833 20 H 2.162697 1.099697 2.162141 2.801819 4.172237 21 H 1.096095 2.186180 3.510137 4.779435 5.812059 22 H 1.097131 2.183688 2.821741 4.294791 4.979450 23 H 1.097074 2.183686 2.821295 4.245083 5.340279 6 7 8 9 10 6 C 0.000000 7 H 1.096115 0.000000 8 H 1.095502 1.765086 0.000000 9 H 1.097396 1.769565 1.769813 0.000000 10 H 2.152450 2.459516 3.081388 2.537974 0.000000 11 H 2.164495 2.518792 2.523252 3.084536 1.755796 12 C 3.141414 4.144446 2.890500 3.498008 3.484819 13 H 2.812468 3.825353 2.267828 3.087447 3.824817 14 H 3.544432 4.388608 3.196453 4.163871 3.786844 15 H 4.125473 5.168832 3.875059 4.307044 4.328133 16 H 2.775502 3.762007 3.196987 2.573924 2.505619 17 H 4.474766 5.255696 5.019535 4.512181 3.081652 18 H 3.988454 4.535503 4.558250 4.416346 2.293488 19 H 5.005984 5.741077 5.033868 5.586115 4.218629 20 H 5.312013 6.244886 5.347798 5.572803 4.652846 21 H 7.208950 7.960869 7.371604 7.612864 6.015299 22 H 6.492549 7.079502 6.872494 6.939914 4.917129 23 H 6.743153 7.507507 7.115607 6.940346 5.308847 11 12 13 14 15 11 H 0.000000 12 C 2.778989 0.000000 13 H 3.122961 1.095058 0.000000 14 H 2.604528 1.098561 1.770812 0.000000 15 H 3.795003 1.095028 1.762275 1.770761 0.000000 16 H 3.057947 2.149707 2.506586 3.072412 2.504226 17 H 3.701879 3.280939 4.158504 3.768935 3.317341 18 H 2.501702 3.298943 4.188222 3.341009 3.765841 19 H 3.374001 2.726759 3.769080 2.211760 2.811021 20 H 4.277365 2.576436 3.604112 2.701412 2.029974 21 H 5.625888 4.838673 5.917913 4.577912 4.483671 22 H 4.761394 4.843383 5.922718 4.604240 4.837063 23 H 5.451493 4.763729 5.823103 4.862016 4.427585 16 17 18 19 20 16 H 0.000000 17 H 2.223046 0.000000 18 H 2.865973 1.756835 0.000000 19 H 3.803825 3.066168 2.503524 0.000000 20 H 3.269783 2.529855 3.069122 1.756377 0.000000 21 H 5.377420 3.744809 3.807537 2.494773 2.507842 22 H 4.948583 3.071140 2.628787 2.526591 3.083412 23 H 4.557922 2.542939 3.184958 3.078006 2.526596 21 22 23 21 H 0.000000 22 H 1.770476 0.000000 23 H 1.771047 1.769120 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 -3.270086 -0.376533 -0.142109 2 6 0 -1.899464 0.308250 -0.185241 3 6 0 -0.775078 -0.578836 0.367995 4 6 0 0.612418 0.089070 0.464953 5 6 0 1.659187 -0.752251 -0.295471 6 6 0 3.115069 -0.313819 -0.098410 7 1 0 3.801489 -1.001679 -0.605503 8 1 0 3.303708 0.688382 -0.498577 9 1 0 3.383684 -0.302673 0.965544 10 1 0 1.561941 -1.798911 0.025419 11 1 0 1.415161 -0.741206 -1.368329 12 6 0 0.584037 1.545497 -0.025568 13 1 0 1.563345 2.025617 0.072371 14 1 0 0.294240 1.592538 -1.084172 15 1 0 -0.130675 2.150938 0.541629 16 1 0 0.903685 0.094799 1.528312 17 1 0 -1.067399 -0.921208 1.371818 18 1 0 -0.693751 -1.487739 -0.248645 19 1 0 -1.677434 0.599570 -1.219799 20 1 0 -1.939973 1.242489 0.393455 21 1 0 -4.056148 0.274595 -0.541562 22 1 0 -3.270544 -1.300331 -0.733964 23 1 0 -3.547824 -0.643453 0.885113 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8683266 1.1261883 1.0153673 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.9987191801 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= 137 RedAO= T EigKep= 2.73D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=46075864. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.386513609 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0102 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18009 -10.17457 -10.17425 -10.17070 -10.16889 Alpha occ. eigenvalues -- -10.16884 -10.16606 -0.81052 -0.76175 -0.71614 Alpha occ. eigenvalues -- -0.67189 -0.62866 -0.58205 -0.54023 -0.46669 Alpha occ. eigenvalues -- -0.44718 -0.44377 -0.41470 -0.40902 -0.38306 Alpha occ. eigenvalues -- -0.37954 -0.36843 -0.35322 -0.35206 -0.33181 Alpha occ. eigenvalues -- -0.33030 -0.30875 -0.30118 -0.29443 Alpha virt. eigenvalues -- 0.08519 0.10560 0.11648 0.12603 0.13812 Alpha virt. eigenvalues -- 0.14143 0.15420 0.16170 0.16995 0.17637 Alpha virt. eigenvalues -- 0.18757 0.19542 0.21053 0.21841 0.22057 Alpha virt. eigenvalues -- 0.22234 0.23871 0.24602 0.26786 0.28240 Alpha virt. eigenvalues -- 0.30283 0.32943 0.50593 0.51768 0.52025 Alpha virt. eigenvalues -- 0.53539 0.53929 0.55814 0.57456 0.61476 Alpha virt. eigenvalues -- 0.63644 0.64090 0.65632 0.66732 0.69716 Alpha virt. eigenvalues -- 0.72526 0.73611 0.75374 0.82103 0.83619 Alpha virt. eigenvalues -- 0.84581 0.85865 0.88105 0.88460 0.89329 Alpha virt. eigenvalues -- 0.90328 0.91079 0.91242 0.92334 0.93304 Alpha virt. eigenvalues -- 0.94916 0.95562 0.96443 0.97222 0.98573 Alpha virt. eigenvalues -- 0.99695 1.01703 1.04480 1.08044 1.11882 Alpha virt. eigenvalues -- 1.23664 1.38290 1.40057 1.43007 1.43977 Alpha virt. eigenvalues -- 1.52916 1.56469 1.60698 1.68954 1.74119 Alpha virt. eigenvalues -- 1.78515 1.79879 1.83564 1.89388 1.91651 Alpha virt. eigenvalues -- 1.92309 1.95455 1.97120 1.99801 2.02145 Alpha virt. eigenvalues -- 2.04281 2.06889 2.11142 2.14590 2.16408 Alpha virt. eigenvalues -- 2.25570 2.27006 2.29894 2.30759 2.32717 Alpha virt. eigenvalues -- 2.35732 2.36251 2.38819 2.45545 2.50921 Alpha virt. eigenvalues -- 2.56415 2.58730 2.65849 2.68200 2.79180 Alpha virt. eigenvalues -- 2.83314 4.11815 4.18610 4.27737 4.31996 Alpha virt. eigenvalues -- 4.40675 4.49661 4.67429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074428 0.368265 -0.043283 0.004280 -0.000058 0.000001 2 C 0.368265 4.951449 0.391033 -0.036388 0.001194 -0.000093 3 C -0.043283 0.391033 5.045828 0.360310 -0.035785 0.004514 4 C 0.004280 -0.036388 0.360310 4.865849 0.395393 -0.040909 5 C -0.000058 0.001194 -0.035785 0.395393 4.995000 0.365784 6 C 0.000001 -0.000093 0.004514 -0.040909 0.365784 5.080845 7 H 0.000000 0.000001 -0.000124 0.004016 -0.026996 0.370706 8 H 0.000000 0.000005 0.000011 -0.004877 -0.032539 0.377551 9 H 0.000000 -0.000003 0.000026 -0.004299 -0.036281 0.376970 10 H 0.000002 0.000088 -0.006091 -0.037810 0.373373 -0.040142 11 H -0.000032 0.000161 -0.003967 -0.039784 0.370097 -0.039900 12 C 0.000651 -0.014260 -0.053681 0.391200 -0.050828 -0.004086 13 H -0.000017 0.000668 0.005311 -0.029946 -0.005332 0.002038 14 H -0.000012 0.000800 -0.006342 -0.034531 -0.005585 -0.000255 15 H 0.000005 -0.001899 -0.004581 -0.028230 0.005034 0.000056 16 H -0.000131 0.002549 -0.043313 0.377737 -0.048722 -0.005248 17 H -0.004209 -0.041022 0.366444 -0.030423 0.002709 -0.000238 18 H -0.002428 -0.038991 0.374750 -0.048408 -0.010248 0.000491 19 H -0.039538 0.380286 -0.039424 -0.002557 0.000187 -0.000025 20 H -0.038100 0.378867 -0.039134 -0.006160 0.000053 0.000007 21 H 0.371238 -0.027804 0.004154 -0.000138 0.000001 0.000000 22 H 0.376168 -0.034058 -0.004271 -0.000048 -0.000007 0.000000 23 H 0.376651 -0.034322 -0.004522 -0.000047 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000002 -0.000032 0.000651 2 C 0.000001 0.000005 -0.000003 0.000088 0.000161 -0.014260 3 C -0.000124 0.000011 0.000026 -0.006091 -0.003967 -0.053681 4 C 0.004016 -0.004877 -0.004299 -0.037810 -0.039784 0.391200 5 C -0.026996 -0.032539 -0.036281 0.373373 0.370097 -0.050828 6 C 0.370706 0.377551 0.376970 -0.040142 -0.039900 -0.004086 7 H 0.580413 -0.031444 -0.031363 -0.003696 -0.002144 0.000111 8 H -0.031444 0.572791 -0.032806 0.005113 -0.004624 0.001969 9 H -0.031363 -0.032806 0.580027 -0.003902 0.005320 -0.000503 10 H -0.003696 0.005113 -0.003902 0.615498 -0.039391 0.005616 11 H -0.002144 -0.004624 0.005320 -0.039391 0.618012 -0.007521 12 C 0.000111 0.001969 -0.000503 0.005616 -0.007521 5.111229 13 H -0.000090 0.003217 0.000434 -0.000016 -0.000048 0.366861 14 H -0.000022 0.000241 0.000076 -0.000006 0.005842 0.373795 15 H 0.000001 -0.000119 -0.000027 -0.000179 -0.000027 0.372192 16 H -0.000018 -0.000215 0.005949 -0.003518 0.006582 -0.047864 17 H 0.000004 0.000000 -0.000002 0.000956 -0.000060 0.003870 18 H -0.000020 0.000004 0.000029 0.003778 0.003893 0.003096 19 H 0.000000 0.000000 0.000000 0.000023 0.000186 0.000034 20 H 0.000000 -0.000001 0.000000 -0.000006 0.000017 -0.001095 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000013 22 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000003 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000013 13 14 15 16 17 18 1 C -0.000017 -0.000012 0.000005 -0.000131 -0.004209 -0.002428 2 C 0.000668 0.000800 -0.001899 0.002549 -0.041022 -0.038991 3 C 0.005311 -0.006342 -0.004581 -0.043313 0.366444 0.374750 4 C -0.029946 -0.034531 -0.028230 0.377737 -0.030423 -0.048408 5 C -0.005332 -0.005585 0.005034 -0.048722 0.002709 -0.010248 6 C 0.002038 -0.000255 0.000056 -0.005248 -0.000238 0.000491 7 H -0.000090 -0.000022 0.000001 -0.000018 0.000004 -0.000020 8 H 0.003217 0.000241 -0.000119 -0.000215 0.000000 0.000004 9 H 0.000434 0.000076 -0.000027 0.005949 -0.000002 0.000029 10 H -0.000016 -0.000006 -0.000179 -0.003518 0.000956 0.003778 11 H -0.000048 0.005842 -0.000027 0.006582 -0.000060 0.003893 12 C 0.366861 0.373795 0.372192 -0.047864 0.003870 0.003096 13 H 0.582603 -0.032027 -0.030856 -0.003055 -0.000158 -0.000129 14 H -0.032027 0.583962 -0.033499 0.005902 -0.000070 0.000563 15 H -0.030856 -0.033499 0.579418 -0.003584 0.000372 -0.000132 16 H -0.003055 0.005902 -0.003584 0.646114 -0.011981 0.005236 17 H -0.000158 -0.000070 0.000372 -0.011981 0.618653 -0.038516 18 H -0.000129 0.000563 -0.000132 0.005236 -0.038516 0.612940 19 H -0.000006 0.001551 0.000015 -0.000105 0.005996 -0.006055 20 H 0.000056 -0.000103 0.003296 0.000618 -0.005048 0.005845 21 H 0.000000 0.000007 0.000008 0.000003 0.000015 -0.000049 22 H 0.000000 -0.000001 -0.000002 0.000001 -0.000496 0.004821 23 H 0.000000 -0.000002 0.000001 -0.000014 0.005800 -0.000445 19 20 21 22 23 1 C -0.039538 -0.038100 0.371238 0.376168 0.376651 2 C 0.380286 0.378867 -0.027804 -0.034058 -0.034322 3 C -0.039424 -0.039134 0.004154 -0.004271 -0.004522 4 C -0.002557 -0.006160 -0.000138 -0.000048 -0.000047 5 C 0.000187 0.000053 0.000001 -0.000007 -0.000001 6 C -0.000025 0.000007 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000023 -0.000006 0.000000 0.000000 0.000001 11 H 0.000186 0.000017 0.000000 0.000001 0.000000 12 C 0.000034 -0.001095 0.000013 0.000003 0.000013 13 H -0.000006 0.000056 0.000000 0.000000 0.000000 14 H 0.001551 -0.000103 0.000007 -0.000001 -0.000002 15 H 0.000015 0.003296 0.000008 -0.000002 0.000001 16 H -0.000105 0.000618 0.000003 0.000001 -0.000014 17 H 0.005996 -0.005048 0.000015 -0.000496 0.005800 18 H -0.006055 0.005845 -0.000049 0.004821 -0.000445 19 H 0.609704 -0.041850 -0.002476 -0.004534 0.005222 20 H -0.041850 0.611993 -0.002607 0.005175 -0.004644 21 H -0.002476 -0.002607 0.581133 -0.031696 -0.031426 22 H -0.004534 0.005175 -0.031696 0.581390 -0.032755 23 H 0.005222 -0.004644 -0.031426 -0.032755 0.580615 Mulliken charges: 1 1 C -0.443882 2 C -0.246527 3 C -0.267863 4 C -0.054229 5 C -0.256443 6 C -0.448066 7 H 0.140665 8 H 0.145723 9 H 0.140355 10 H 0.130309 11 H 0.127387 12 C -0.450819 13 H 0.140491 14 H 0.139716 15 H 0.142737 16 H 0.117076 17 H 0.127403 18 H 0.129973 19 H 0.133365 20 H 0.132821 21 H 0.139623 22 H 0.140310 23 H 0.139874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024074 2 C 0.019659 3 C -0.010487 4 C 0.062847 5 C 0.001253 6 C -0.021323 12 C -0.027874 Electronic spatial extent (au): = 1257.9029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0107 Y= 0.0142 Z= 0.0408 Tot= 0.0445 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2900 YY= -48.3681 ZZ= -47.4868 XY= -0.4509 XZ= -0.0595 YZ= 0.1103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9084 YY= 0.0136 ZZ= 0.8948 XY= -0.4509 XZ= -0.0595 YZ= 0.1103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1280 YYY= -0.9370 ZZZ= 0.5876 XYY= 0.2466 XXY= 1.3388 XXZ= -0.0488 XZZ= -0.4466 YZZ= -0.1451 YYZ= 0.0510 XYZ= -0.1314 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1377.3727 YYYY= -276.5042 ZZZZ= -119.2338 XXXY= -8.6037 XXXZ= -1.0487 YYYX= -1.5868 YYYZ= 2.5625 ZZZX= 0.1223 ZZZY= -1.2896 XXYY= -267.8603 XXZZ= -242.4405 YYZZ= -65.8130 XXYZ= 0.0286 YYXZ= -0.3601 ZZXY= -0.2854 N-N= 3.239987191801D+02 E-N=-1.285761541080D+03 KE= 2.735881621556D+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 0.000405181 0.000330922 0.000330398 2 6 0.000015111 -0.001348104 -0.006291928 3 6 0.000448954 -0.001126508 -0.007973760 4 6 -0.000169923 0.000237502 0.007135090 5 6 0.000839747 -0.001153473 0.002928382 6 6 0.000209388 0.000440236 0.000087329 7 1 0.000073294 0.000019282 0.000112821 8 1 0.000029642 -0.000043861 -0.000128263 9 1 -0.000030346 -0.000058259 -0.000051962 10 1 -0.000092110 -0.000261010 -0.000161644 11 1 -0.000310239 -0.000080761 -0.000495829 12 6 0.000417656 0.000507574 0.006396935 13 1 0.000527741 -0.000015453 0.000156029 14 1 0.000237546 -0.001678769 0.002097004 15 1 0.000524135 0.000494815 0.002129967 16 1 -0.001420730 0.001691531 0.002110852 17 1 -0.000447704 0.001779579 -0.001896025 18 1 -0.001831882 -0.001446413 -0.001803814 19 1 0.000158313 -0.000262881 -0.000449740 20 1 0.000308240 0.001984347 -0.003956274 21 1 -0.000040391 0.000010242 0.000018696 22 1 0.000077644 -0.000016512 -0.000206810 23 1 0.000070733 -0.000004026 -0.000087455 ------------------------------------------------------------------- Cartesian Forces: Max 0.007973760 RMS 0.001971596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022280904 RMS 0.003880926 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 0.00276 0.00299 0.00327 0.00332 Eigenvalues --- 0.01456 0.03221 0.03288 0.03466 0.04505 Eigenvalues --- 0.04693 0.04712 0.04784 0.04803 0.05342 Eigenvalues --- 0.05353 0.05430 0.05440 0.05471 0.05498 Eigenvalues --- 0.08344 0.08723 0.08784 0.11543 0.12217 Eigenvalues --- 0.12493 0.15697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17014 0.21892 0.21940 0.21947 Eigenvalues --- 0.28228 0.28261 0.28780 0.28937 0.29132 Eigenvalues --- 0.29169 0.33402 0.33534 0.33647 0.33666 Eigenvalues --- 0.33716 0.33787 0.33842 0.33962 0.33972 Eigenvalues --- 0.34001 0.34008 0.34115 0.34118 0.34184 Eigenvalues --- 0.34235 0.342381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.74843714D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13932707 RMS(Int)= 0.00435289 Iteration 2 RMS(Cart)= 0.00724914 RMS(Int)= 0.00046276 Iteration 3 RMS(Cart)= 0.00001806 RMS(Int)= 0.00046263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046263 Iteration 1 RMS(Cart)= 0.00006357 RMS(Int)= 0.00003803 Iteration 2 RMS(Cart)= 0.00004253 RMS(Int)= 0.00004203 Iteration 3 RMS(Cart)= 0.00002845 RMS(Int)= 0.00004836 Iteration 4 RMS(Cart)= 0.00001903 RMS(Int)= 0.00005367 Iteration 5 RMS(Cart)= 0.00001273 RMS(Int)= 0.00005758 Iteration 6 RMS(Cart)= 0.00000852 RMS(Int)= 0.00006032 Iteration 7 RMS(Cart)= 0.00000570 RMS(Int)= 0.00006220 Iteration 8 RMS(Cart)= 0.00000381 RMS(Int)= 0.00006348 Iteration 9 RMS(Cart)= 0.00000255 RMS(Int)= 0.00006434 Iteration 10 RMS(Cart)= 0.00000171 RMS(Int)= 0.00006492 Iteration 11 RMS(Cart)= 0.00000114 RMS(Int)= 0.00006531 Iteration 12 RMS(Cart)= 0.00000076 RMS(Int)= 0.00006557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89652 -0.00005 0.00000 -0.00018 -0.00018 2.89634 R2 2.07132 0.00003 0.00000 0.00009 0.00009 2.07141 R3 2.07328 0.00010 0.00000 0.00028 0.00028 2.07356 R4 2.07317 0.00007 0.00000 0.00020 0.00020 2.07337 R5 2.90135 0.00320 0.00000 0.01069 0.01069 2.91204 R6 2.07395 -0.00044 0.00000 -0.00125 -0.00125 2.07270 R7 2.07813 -0.00306 0.00000 -0.00882 -0.00882 2.06931 R8 2.91572 0.02226 0.00000 0.07613 0.07613 2.99185 R9 2.07898 -0.00082 0.00000 -0.00236 -0.00236 2.07662 R10 2.08124 -0.00156 0.00000 -0.00451 -0.00451 2.07673 R11 2.91643 0.00038 0.00000 0.00131 0.00131 2.91773 R12 2.90465 0.00298 0.00000 0.01000 0.01000 2.91465 R13 2.08350 -0.00168 0.00000 -0.00489 -0.00489 2.07861 R14 2.89729 0.00005 0.00000 0.00018 0.00018 2.89747 R15 2.07692 -0.00002 0.00000 -0.00004 -0.00004 2.07687 R16 2.07930 0.00017 0.00000 0.00048 0.00048 2.07978 R17 2.07136 0.00009 0.00000 0.00026 0.00026 2.07162 R18 2.07020 -0.00010 0.00000 -0.00028 -0.00028 2.06992 R19 2.07378 0.00002 0.00000 0.00007 0.00007 2.07385 R20 2.06936 0.00019 0.00000 0.00053 0.00053 2.06988 R21 2.07598 -0.00191 0.00000 -0.00548 -0.00548 2.07050 R22 2.06930 -0.00140 0.00000 -0.00399 -0.00399 2.06531 A1 1.94511 -0.00010 0.00000 -0.00053 -0.00053 1.94458 A2 1.94054 0.00026 0.00000 0.00159 0.00159 1.94212 A3 1.94059 0.00005 0.00000 0.00021 0.00021 1.94080 A4 1.87895 -0.00006 0.00000 -0.00018 -0.00018 1.87877 A5 1.87990 0.00001 0.00000 -0.00009 -0.00009 1.87982 A6 1.87564 -0.00017 0.00000 -0.00108 -0.00108 1.87456 A7 1.96774 -0.00220 0.00000 -0.01143 -0.01142 1.95632 A8 1.90289 0.00040 0.00000 -0.00550 -0.00553 1.89736 A9 1.90900 -0.00123 0.00000 -0.01317 -0.01307 1.89593 A10 1.92291 0.00052 0.00000 0.00208 0.00195 1.92486 A11 1.90520 0.00272 0.00000 0.02341 0.02333 1.92853 A12 1.85251 -0.00011 0.00000 0.00547 0.00530 1.85781 A13 2.01651 0.02228 0.00000 0.10696 0.10651 2.12301 A14 1.89020 -0.00763 0.00000 -0.02904 -0.03159 1.85862 A15 1.90620 -0.00830 0.00000 -0.04592 -0.04613 1.86007 A16 1.89264 -0.00451 0.00000 0.00178 0.00119 1.89383 A17 1.90289 -0.00595 0.00000 -0.02079 -0.01972 1.88317 A18 1.84800 0.00269 0.00000 -0.02320 -0.02458 1.82342 A19 1.92090 -0.00500 0.00000 -0.01150 -0.01203 1.90886 A20 1.95359 0.01398 0.00000 0.10196 0.10236 2.05594 A21 1.87593 -0.00224 0.00000 -0.00776 -0.00752 1.86841 A22 1.95177 -0.00609 0.00000 -0.02514 -0.02698 1.92479 A23 1.87430 0.00259 0.00000 -0.02742 -0.02862 1.84567 A24 1.88361 -0.00352 0.00000 -0.03555 -0.03668 1.84693 A25 2.00959 0.00099 0.00000 0.00455 0.00455 2.01414 A26 1.89155 -0.00048 0.00000 -0.00350 -0.00351 1.88804 A27 1.90131 -0.00066 0.00000 -0.00439 -0.00440 1.89692 A28 1.89528 -0.00015 0.00000 0.00052 0.00052 1.89581 A29 1.91033 0.00006 0.00000 0.00248 0.00248 1.91281 A30 1.84899 0.00018 0.00000 -0.00003 -0.00005 1.84894 A31 1.93450 0.00020 0.00000 0.00148 0.00148 1.93598 A32 1.95862 -0.00014 0.00000 -0.00094 -0.00094 1.95768 A33 1.93901 -0.00011 0.00000 -0.00083 -0.00083 1.93818 A34 1.87263 0.00001 0.00000 0.00037 0.00037 1.87301 A35 1.87719 -0.00001 0.00000 0.00015 0.00015 1.87734 A36 1.87833 0.00006 0.00000 -0.00020 -0.00020 1.87813 A37 1.95022 -0.00181 0.00000 -0.01596 -0.01591 1.93431 A38 1.93153 0.00239 0.00000 0.01747 0.01736 1.94889 A39 1.95050 0.00134 0.00000 0.00980 0.00965 1.96014 A40 1.87897 -0.00082 0.00000 -0.00848 -0.00840 1.87058 A41 1.87021 -0.00056 0.00000 -0.00958 -0.00957 1.86063 A42 1.87893 -0.00067 0.00000 0.00605 0.00576 1.88469 D1 -3.14150 0.00054 0.00000 0.00744 0.00744 -3.13406 D2 -1.00010 0.00000 0.00000 -0.00162 -0.00160 -1.00170 D3 1.01855 -0.00058 0.00000 -0.00540 -0.00542 1.01313 D4 -1.04511 0.00058 0.00000 0.00793 0.00793 -1.03718 D5 1.09629 0.00003 0.00000 -0.00113 -0.00111 1.09517 D6 3.11493 -0.00055 0.00000 -0.00491 -0.00493 3.11000 D7 1.04405 0.00057 0.00000 0.00777 0.00777 1.05182 D8 -3.09774 0.00002 0.00000 -0.00129 -0.00128 -3.09901 D9 -1.07909 -0.00056 0.00000 -0.00507 -0.00509 -1.08418 D10 -3.05583 -0.00093 0.00000 -0.05317 -0.05318 -3.10900 D11 -0.92966 0.00261 0.00000 0.00021 -0.00049 -0.93015 D12 1.07518 -0.00268 0.00000 -0.06699 -0.06618 1.00900 D13 1.09721 -0.00029 0.00000 -0.03963 -0.03963 1.05758 D14 -3.05981 0.00326 0.00000 0.01375 0.01305 -3.04675 D15 -1.05497 -0.00203 0.00000 -0.05346 -0.05263 -1.10760 D16 -0.93053 -0.00204 0.00000 -0.06100 -0.06112 -0.99165 D17 1.19563 0.00151 0.00000 -0.00762 -0.00843 1.18720 D18 -3.08272 -0.00378 0.00000 -0.07482 -0.07412 3.12635 D19 -2.18186 0.00045 0.00000 -0.03292 -0.03331 -2.21517 D20 0.00000 -0.00103 0.00000 0.00000 0.00000 0.00000 D21 2.06535 0.00131 0.00000 0.01032 0.01075 2.07610 D22 1.97646 -0.00146 0.00000 -0.06997 -0.07107 1.90539 D23 -2.12486 -0.00293 0.00000 -0.03705 -0.03775 -2.16261 D24 -0.05951 -0.00060 0.00000 -0.02673 -0.02701 -0.08652 D25 -0.02794 0.00091 0.00000 -0.03254 -0.03278 -0.06071 D26 2.15393 -0.00057 0.00000 0.00038 0.00054 2.15447 D27 -2.06391 0.00177 0.00000 0.01070 0.01129 -2.05262 D28 -2.98590 0.00463 0.00000 0.04178 0.04127 -2.94463 D29 -0.86000 0.00475 0.00000 0.04290 0.04238 -0.81762 D30 1.14415 0.00435 0.00000 0.03870 0.03819 1.18235 D31 1.11438 -0.00539 0.00000 -0.06388 -0.06334 1.05104 D32 -3.04291 -0.00527 0.00000 -0.06276 -0.06223 -3.10513 D33 -1.03875 -0.00566 0.00000 -0.06696 -0.06642 -1.10517 D34 -0.94891 0.00076 0.00000 0.01086 0.01083 -0.93807 D35 1.17699 0.00088 0.00000 0.01198 0.01195 1.18894 D36 -3.10204 0.00048 0.00000 0.00778 0.00776 -3.09428 D37 3.11206 0.00119 0.00000 -0.00212 -0.00235 3.10971 D38 -1.07739 0.00057 0.00000 -0.01163 -0.01197 -1.08936 D39 1.01649 0.00223 0.00000 0.01441 0.01424 1.03072 D40 -1.00645 0.00057 0.00000 0.04072 0.04045 -0.96600 D41 1.08730 -0.00005 0.00000 0.03121 0.03082 1.11812 D42 -3.10202 0.00161 0.00000 0.05725 0.05703 -3.04498 D43 1.05128 -0.00198 0.00000 -0.02953 -0.02897 1.02231 D44 -3.13816 -0.00260 0.00000 -0.03904 -0.03860 3.10643 D45 -1.04429 -0.00094 0.00000 -0.01300 -0.01238 -1.05667 D46 3.06650 0.00001 0.00000 -0.00055 -0.00056 3.06595 D47 -1.12333 0.00006 0.00000 0.00031 0.00031 -1.12303 D48 0.98043 -0.00003 0.00000 -0.00117 -0.00117 0.97926 D49 0.94262 0.00007 0.00000 0.00049 0.00049 0.94311 D50 3.03598 0.00012 0.00000 0.00135 0.00135 3.03732 D51 -1.14344 0.00003 0.00000 -0.00013 -0.00013 -1.14358 D52 -1.06835 -0.00010 0.00000 -0.00109 -0.00109 -1.06943 D53 1.02501 -0.00005 0.00000 -0.00023 -0.00022 1.02478 D54 3.12877 -0.00014 0.00000 -0.00171 -0.00171 3.12707 Item Value Threshold Converged? Maximum Force 0.022281 0.000450 NO RMS Force 0.003894 0.000300 NO Maximum Displacement 0.592003 0.001800 NO RMS Displacement 0.138294 0.001200 NO Predicted change in Energy=-5.293375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098511 0.032190 -0.112250 2 6 0 -0.056253 -0.025751 1.411491 3 6 0 1.305439 -0.020312 2.132878 4 6 0 1.410405 -0.118154 3.709579 5 6 0 2.272399 1.048395 4.238787 6 6 0 2.690719 0.942357 5.710079 7 1 0 3.360422 1.764922 5.986940 8 1 0 1.831065 0.979639 6.387874 9 1 0 3.223918 0.002459 5.901515 10 1 0 3.178447 1.113318 3.620129 11 1 0 1.727765 1.990957 4.076899 12 6 0 0.097699 -0.220220 4.512873 13 1 0 0.303268 -0.314323 5.584623 14 1 0 -0.527832 0.669503 4.380296 15 1 0 -0.494569 -1.094264 4.230504 16 1 0 1.974421 -1.034188 3.939065 17 1 0 1.894906 -0.836613 1.692698 18 1 0 1.824416 0.895092 1.816009 19 1 0 -0.662128 0.828881 1.736364 20 1 0 -0.624291 -0.925113 1.671441 21 1 0 -0.876194 0.035460 -0.613712 22 1 0 0.635865 0.936752 -0.423758 23 1 0 0.663539 -0.830533 -0.486753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532676 0.000000 3 C 2.549516 1.540984 0.000000 4 C 4.043519 2.727789 1.583217 0.000000 5 C 4.968902 3.817068 2.551862 1.543998 0.000000 6 C 6.437970 5.192392 3.955009 2.601131 1.533275 7 H 7.130396 5.984556 4.718455 3.540468 2.180194 8 H 6.793454 5.416379 4.402406 2.924956 2.195012 9 H 6.777494 5.560632 4.228913 2.847448 2.182666 10 H 4.958377 4.079074 2.646733 2.156501 1.099034 11 H 4.903081 3.788697 2.828918 2.164252 1.100571 12 C 4.632006 3.111285 2.676374 1.542368 2.532554 13 H 5.711073 4.198518 3.606290 2.186327 2.746953 14 H 4.580550 3.085380 2.981210 2.197050 2.829290 15 H 4.525501 3.046421 2.965373 2.202971 3.499596 16 H 4.590136 3.395469 2.176647 1.099953 2.125035 17 H 2.690667 2.131571 1.098898 2.195161 3.190349 18 H 2.727917 2.132721 1.098957 2.187162 2.468612 19 H 2.151898 1.096824 2.179373 3.014273 3.862869 20 H 2.149517 1.095031 2.180698 2.990849 4.344745 21 H 1.096141 2.185749 3.508046 4.893157 5.872515 22 H 1.097278 2.184852 2.810816 4.335575 4.942675 23 H 1.097178 2.183828 2.816196 4.321399 5.333810 6 7 8 9 10 6 C 0.000000 7 H 1.096252 0.000000 8 H 1.095354 1.765319 0.000000 9 H 1.097432 1.769804 1.769594 0.000000 10 H 2.152904 2.461605 3.081188 2.537873 0.000000 11 H 2.166591 2.522879 2.524686 3.085745 1.755952 12 C 3.083608 4.093779 2.821320 3.427996 3.473662 13 H 2.700907 3.719047 2.157247 2.954820 3.763515 14 H 3.493113 4.347387 3.113029 4.103009 3.809374 15 H 4.059929 5.110868 3.789973 4.221637 4.328629 16 H 2.748873 3.734945 3.173755 2.546977 2.482576 17 H 4.465131 5.230319 5.034633 4.492711 3.027326 18 H 3.989547 4.529082 4.572651 4.409847 2.266246 19 H 5.200467 5.926591 5.279705 5.756110 4.287131 20 H 5.548633 6.460477 5.648150 5.793326 4.734279 21 H 7.316807 8.031723 7.565906 7.698064 5.960479 22 H 6.468880 7.014708 6.915828 6.897826 4.780055 23 H 6.756724 7.477852 7.204189 6.932487 5.193245 11 12 13 14 15 11 H 0.000000 12 C 2.781454 0.000000 13 H 3.101086 1.095336 0.000000 14 H 2.631731 1.095660 1.763248 0.000000 15 H 3.805384 1.092917 1.754563 1.770428 0.000000 16 H 3.038311 2.124591 2.453328 3.059169 2.486857 17 H 3.702364 3.400482 4.237118 3.919340 3.495201 18 H 2.514335 3.390951 4.240167 3.487051 3.894228 19 H 3.541202 3.063813 4.128922 2.652133 3.153933 20 H 4.452174 3.015275 4.067729 3.144837 2.567926 21 H 5.710202 5.224531 6.319243 5.046135 4.988822 22 H 4.749685 5.098876 6.146255 4.950207 5.202410 23 H 5.469945 5.068424 6.103922 5.230453 4.864492 16 17 18 19 20 16 H 0.000000 17 H 2.256440 0.000000 18 H 2.872627 1.737520 0.000000 19 H 3.908235 3.051917 2.488700 0.000000 20 H 3.450698 2.520840 3.054539 1.755603 0.000000 21 H 5.477037 3.709317 3.733070 2.489619 2.491602 22 H 4.970972 3.034698 2.535931 2.522410 3.073173 23 H 4.620362 2.503259 3.102923 3.074621 2.515005 21 22 23 21 H 0.000000 22 H 1.770518 0.000000 23 H 1.771113 1.768624 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 -3.333495 -0.428960 -0.114248 2 6 0 -2.019938 0.357681 -0.183967 3 6 0 -0.827817 -0.456085 0.355722 4 6 0 0.630380 0.156152 0.429249 5 6 0 1.619342 -0.789111 -0.286546 6 6 0 3.104167 -0.473893 -0.070057 7 1 0 3.738500 -1.231290 -0.545178 8 1 0 3.385962 0.497598 -0.490289 9 1 0 3.351895 -0.457672 0.998926 10 1 0 1.424306 -1.814266 0.058263 11 1 0 1.394311 -0.784682 -1.363857 12 6 0 0.827357 1.605690 -0.059565 13 1 0 1.867449 1.923044 0.071793 14 1 0 0.589395 1.709431 -1.124029 15 1 0 0.211084 2.317854 0.494958 16 1 0 0.928243 0.153643 1.488101 17 1 0 -1.113263 -0.798915 1.359996 18 1 0 -0.778299 -1.375283 -0.244553 19 1 0 -1.840057 0.650534 -1.225553 20 1 0 -2.138125 1.286837 0.383302 21 1 0 -4.172251 0.156937 -0.507616 22 1 0 -3.273440 -1.356648 -0.697177 23 1 0 -3.575688 -0.705968 0.919391 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5877650 1.0863321 0.9715687 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.9998013961 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= 137 RedAO= T EigKep= 3.31D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.014071 -0.000512 0.014889 Ang= 2.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=46075864. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.386897985 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0106 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 0.001352238 0.000295522 -0.000134470 2 6 -0.000761559 0.000224684 0.005495453 3 6 0.000626029 0.000072589 0.000850919 4 6 0.000525002 -0.001107036 -0.000040918 5 6 0.001167579 0.001589459 -0.001051681 6 6 -0.000075971 0.000153629 -0.000220202 7 1 -0.000027272 -0.000061302 -0.000273666 8 1 0.000592941 0.000376710 0.000157185 9 1 0.000040527 -0.000137321 0.000045606 10 1 0.000116105 0.000255178 0.000444556 11 1 0.000221769 0.000355949 0.000030358 12 6 -0.000761740 0.000831837 -0.005908999 13 1 0.000692146 -0.000289074 -0.001067757 14 1 -0.001173930 0.000817810 -0.000654798 15 1 -0.001194819 -0.001034982 -0.002333282 16 1 -0.000443241 -0.001052209 -0.001582229 17 1 0.000966278 -0.000656937 0.002062253 18 1 -0.000019226 0.000658139 0.000656779 19 1 -0.000746232 0.000299876 0.001522097 20 1 -0.001117476 -0.001529548 0.001715278 21 1 -0.000019751 -0.000056077 0.000371026 22 1 0.000043860 0.000043376 -0.000023434 23 1 -0.000003255 -0.000050271 -0.000060075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908999 RMS 0.001261359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015365552 RMS 0.002722837 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.84D-04 DEPred=-5.29D-03 R= 7.26D-02 Trust test= 7.26D-02 RLast= 3.07D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00276 0.00301 0.00327 0.00332 Eigenvalues --- 0.01223 0.02835 0.03198 0.03536 0.04466 Eigenvalues --- 0.04704 0.04770 0.04842 0.05259 0.05355 Eigenvalues --- 0.05385 0.05429 0.05452 0.05464 0.05494 Eigenvalues --- 0.08264 0.08770 0.09878 0.12115 0.12454 Eigenvalues --- 0.12522 0.15920 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17424 0.18143 0.21735 0.21929 0.25430 Eigenvalues --- 0.28116 0.28725 0.28904 0.29131 0.29169 Eigenvalues --- 0.33207 0.33402 0.33532 0.33647 0.33664 Eigenvalues --- 0.33786 0.33804 0.33925 0.33972 0.34001 Eigenvalues --- 0.34008 0.34097 0.34116 0.34121 0.34186 Eigenvalues --- 0.34235 0.366591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.86100419D-04 EMin= 2.30113210D-03 Quartic linear search produced a step of -0.51636. Iteration 1 RMS(Cart)= 0.09819393 RMS(Int)= 0.00381210 Iteration 2 RMS(Cart)= 0.00603949 RMS(Int)= 0.00012315 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00012278 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012278 Iteration 1 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00001093 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00001257 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00001395 Iteration 5 RMS(Cart)= 0.00000346 RMS(Int)= 0.00001497 Iteration 6 RMS(Cart)= 0.00000231 RMS(Int)= 0.00001567 Iteration 7 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001616 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001649 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.00001671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89634 -0.00001 0.00009 -0.00011 -0.00001 2.89632 R2 2.07141 -0.00015 -0.00005 -0.00017 -0.00021 2.07119 R3 2.07356 0.00006 -0.00014 0.00023 0.00009 2.07365 R4 2.07337 0.00005 -0.00010 0.00018 0.00008 2.07344 R5 2.91204 -0.00303 -0.00552 0.00031 -0.00521 2.90683 R6 2.07270 0.00110 0.00065 0.00093 0.00157 2.07427 R7 2.06931 0.00224 0.00455 -0.00129 0.00326 2.07257 R8 2.99185 -0.01247 -0.03931 0.01695 -0.02236 2.96949 R9 2.07662 0.00018 0.00122 -0.00096 0.00027 2.07688 R10 2.07673 0.00035 0.00233 -0.00181 0.00052 2.07725 R11 2.91773 0.00275 -0.00068 0.00539 0.00472 2.92245 R12 2.91465 -0.00314 -0.00517 -0.00025 -0.00541 2.90924 R13 2.07861 0.00032 0.00253 -0.00205 0.00048 2.07909 R14 2.89747 -0.00016 -0.00009 -0.00018 -0.00027 2.89720 R15 2.07687 -0.00014 0.00002 -0.00022 -0.00020 2.07667 R16 2.07978 0.00019 -0.00025 0.00052 0.00027 2.08005 R17 2.07162 -0.00013 -0.00013 -0.00005 -0.00019 2.07143 R18 2.06992 -0.00036 0.00014 -0.00065 -0.00051 2.06941 R19 2.07385 0.00015 -0.00004 0.00025 0.00021 2.07406 R20 2.06988 -0.00089 -0.00027 -0.00099 -0.00126 2.06862 R21 2.07050 0.00141 0.00283 -0.00079 0.00204 2.07254 R22 2.06531 0.00208 0.00206 0.00090 0.00296 2.06827 A1 1.94458 -0.00053 0.00027 -0.00210 -0.00183 1.94275 A2 1.94212 0.00010 -0.00082 0.00116 0.00034 1.94246 A3 1.94080 0.00015 -0.00011 0.00065 0.00054 1.94134 A4 1.87877 0.00020 0.00009 0.00031 0.00040 1.87917 A5 1.87982 0.00014 0.00004 0.00015 0.00019 1.88001 A6 1.87456 -0.00003 0.00056 -0.00013 0.00042 1.87498 A7 1.95632 -0.00148 0.00590 -0.00767 -0.00178 1.95454 A8 1.89736 0.00106 0.00285 0.00441 0.00727 1.90463 A9 1.89593 0.00127 0.00675 -0.00012 0.00657 1.90250 A10 1.92486 0.00000 -0.00100 -0.00010 -0.00104 1.92382 A11 1.92853 -0.00017 -0.01205 0.00630 -0.00571 1.92282 A12 1.85781 -0.00060 -0.00274 -0.00256 -0.00525 1.85256 A13 2.12301 -0.01537 -0.05500 0.01132 -0.04369 2.07932 A14 1.85862 0.00631 0.01631 -0.00662 0.01012 1.86874 A15 1.86007 0.00517 0.02382 -0.00428 0.01978 1.87986 A16 1.89383 0.00290 -0.00061 -0.00814 -0.00877 1.88506 A17 1.88317 0.00420 0.01018 -0.00129 0.00860 1.89177 A18 1.82342 -0.00165 0.01269 0.00949 0.02268 1.84611 A19 1.90886 0.00239 0.00621 -0.01324 -0.00729 1.90157 A20 2.05594 -0.01126 -0.05285 -0.00505 -0.05808 1.99786 A21 1.86841 0.00214 0.00388 -0.00047 0.00367 1.87208 A22 1.92479 0.00697 0.01393 -0.00236 0.01102 1.93581 A23 1.84567 -0.00189 0.01478 0.01859 0.03358 1.87925 A24 1.84693 0.00222 0.01894 0.00647 0.02557 1.87250 A25 2.01414 0.00158 -0.00235 0.00617 0.00381 2.01795 A26 1.88804 -0.00029 0.00181 -0.00271 -0.00089 1.88715 A27 1.89692 -0.00015 0.00227 0.00056 0.00283 1.89974 A28 1.89581 -0.00092 -0.00027 -0.00458 -0.00485 1.89096 A29 1.91281 -0.00048 -0.00128 0.00115 -0.00015 1.91266 A30 1.84894 0.00015 0.00002 -0.00125 -0.00122 1.84772 A31 1.93598 -0.00053 -0.00076 -0.00162 -0.00239 1.93359 A32 1.95768 0.00075 0.00048 0.00225 0.00273 1.96041 A33 1.93818 0.00000 0.00043 -0.00009 0.00034 1.93852 A34 1.87301 -0.00020 -0.00019 -0.00098 -0.00117 1.87183 A35 1.87734 0.00012 -0.00008 -0.00033 -0.00041 1.87693 A36 1.87813 -0.00016 0.00010 0.00071 0.00081 1.87895 A37 1.93431 -0.00074 0.00822 -0.00628 0.00192 1.93622 A38 1.94889 0.00046 -0.00896 0.00790 -0.00103 1.94786 A39 1.96014 -0.00144 -0.00498 -0.00168 -0.00660 1.95355 A40 1.87058 0.00067 0.00434 0.00157 0.00586 1.87644 A41 1.86063 0.00132 0.00494 0.00232 0.00726 1.86790 A42 1.88469 -0.00014 -0.00298 -0.00390 -0.00677 1.87793 D1 -3.13406 -0.00003 -0.00384 0.00026 -0.00359 -3.13764 D2 -1.00170 -0.00027 0.00083 -0.00184 -0.00102 -1.00273 D3 1.01313 0.00027 0.00280 -0.00258 0.00024 1.01337 D4 -1.03718 -0.00008 -0.00410 0.00001 -0.00409 -1.04127 D5 1.09517 -0.00031 0.00057 -0.00209 -0.00153 1.09365 D6 3.11000 0.00022 0.00254 -0.00283 -0.00027 3.10974 D7 1.05182 0.00005 -0.00401 0.00105 -0.00297 1.04885 D8 -3.09901 -0.00019 0.00066 -0.00105 -0.00040 -3.09941 D9 -1.08418 0.00035 0.00263 -0.00179 0.00086 -1.08332 D10 -3.10900 0.00013 0.02746 0.12374 0.15124 -2.95776 D11 -0.93015 -0.00186 0.00025 0.11482 0.11527 -0.81488 D12 1.00900 0.00125 0.03417 0.12082 0.15469 1.16369 D13 1.05758 -0.00022 0.02046 0.12339 0.14390 1.20149 D14 -3.04675 -0.00221 -0.00674 0.11448 0.10793 -2.93882 D15 -1.10760 0.00090 0.02718 0.12047 0.14735 -0.96025 D16 -0.99165 0.00063 0.03156 0.12276 0.15442 -0.83723 D17 1.18720 -0.00137 0.00436 0.11384 0.11845 1.30565 D18 3.12635 0.00174 0.03827 0.11984 0.15787 -2.99897 D19 -2.21517 -0.00107 0.01720 0.01977 0.03674 -2.17843 D20 0.00000 0.00153 0.00000 0.00000 0.00000 0.00000 D21 2.07610 -0.00116 -0.00555 0.00481 -0.00090 2.07520 D22 1.90539 -0.00034 0.03670 0.02787 0.06456 1.96996 D23 -2.16261 0.00226 0.01950 0.00810 0.02782 -2.13479 D24 -0.08652 -0.00043 0.01394 0.01291 0.02692 -0.05960 D25 -0.06071 -0.00193 0.01692 0.02146 0.03819 -0.02252 D26 2.15447 0.00066 -0.00028 0.00169 0.00145 2.15592 D27 -2.05262 -0.00203 -0.00583 0.00651 0.00055 -2.05207 D28 -2.94463 -0.00307 -0.02131 0.02670 0.00543 -2.93920 D29 -0.81762 -0.00341 -0.02189 0.02289 0.00104 -0.81658 D30 1.18235 -0.00346 -0.01972 0.02030 0.00060 1.18295 D31 1.05104 0.00446 0.03271 0.04581 0.07859 1.12963 D32 -3.10513 0.00412 0.03213 0.04199 0.07420 -3.03094 D33 -1.10517 0.00407 0.03429 0.03940 0.07376 -1.03141 D34 -0.93807 -0.00043 -0.00559 0.02953 0.02383 -0.91424 D35 1.18894 -0.00077 -0.00617 0.02571 0.01944 1.20838 D36 -3.09428 -0.00082 -0.00401 0.02312 0.01900 -3.07528 D37 3.10971 -0.00139 0.00121 -0.05018 -0.04897 3.06074 D38 -1.08936 -0.00073 0.00618 -0.04719 -0.04095 -1.13031 D39 1.03072 -0.00160 -0.00735 -0.04773 -0.05509 0.97563 D40 -0.96600 -0.00109 -0.02089 -0.07539 -0.09622 -1.06221 D41 1.11812 -0.00044 -0.01591 -0.07240 -0.08820 1.02992 D42 -3.04498 -0.00131 -0.02945 -0.07294 -0.10234 3.13586 D43 1.02231 0.00119 0.01496 -0.05139 -0.03653 0.98579 D44 3.10643 0.00184 0.01993 -0.04840 -0.02851 3.07792 D45 -1.05667 0.00097 0.00640 -0.04894 -0.04265 -1.09932 D46 3.06595 -0.00033 0.00029 -0.01561 -0.01532 3.05062 D47 -1.12303 -0.00045 -0.00016 -0.01646 -0.01662 -1.13965 D48 0.97926 -0.00013 0.00061 -0.01407 -0.01346 0.96580 D49 0.94311 -0.00034 -0.00025 -0.01282 -0.01307 0.93004 D50 3.03732 -0.00046 -0.00070 -0.01367 -0.01437 3.02296 D51 -1.14358 -0.00015 0.00007 -0.01128 -0.01121 -1.15478 D52 -1.06943 0.00024 0.00056 -0.00942 -0.00886 -1.07830 D53 1.02478 0.00012 0.00012 -0.01028 -0.01016 1.01462 D54 3.12707 0.00044 0.00088 -0.00788 -0.00700 3.12006 Item Value Threshold Converged? Maximum Force 0.015369 0.000450 NO RMS Force 0.002723 0.000300 NO Maximum Displacement 0.422733 0.001800 NO RMS Displacement 0.099635 0.001200 NO Predicted change in Energy=-6.284119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062375 -0.048328 -0.063207 2 6 0 -0.033680 0.052220 1.463140 3 6 0 1.352693 0.040435 2.129455 4 6 0 1.450235 -0.115989 3.689992 5 6 0 2.265364 1.066588 4.263334 6 6 0 2.692526 0.928376 5.729257 7 1 0 3.340069 1.761562 6.025973 8 1 0 1.837130 0.922506 6.412979 9 1 0 3.254080 -0.000711 5.890674 10 1 0 3.168919 1.188324 3.649810 11 1 0 1.686320 1.993647 4.133540 12 6 0 0.092447 -0.244933 4.404034 13 1 0 0.229303 -0.432374 5.473816 14 1 0 -0.505356 0.668988 4.302954 15 1 0 -0.501161 -1.074228 4.006804 16 1 0 2.014261 -1.038995 3.890970 17 1 0 1.924718 -0.777620 1.669608 18 1 0 1.870323 0.966171 1.840684 19 1 0 -0.575129 0.969041 1.729829 20 1 0 -0.640722 -0.780559 1.838445 21 1 0 -0.930797 -0.034956 -0.526574 22 1 0 0.636689 0.787530 -0.482287 23 1 0 0.561330 -0.976240 -0.369656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532668 0.000000 3 C 2.545695 1.538228 0.000000 4 C 4.002153 2.681262 1.571387 0.000000 5 C 4.981481 3.762397 2.537597 1.546494 0.000000 6 C 6.436170 5.138054 3.942355 2.606260 1.533134 7 H 7.148222 5.926506 4.700509 3.543089 2.178273 8 H 6.784781 5.362670 4.400149 2.939867 2.196615 9 H 6.755586 5.514999 4.214704 2.847832 2.182870 10 H 4.996641 4.040903 2.632072 2.157944 1.098928 11 H 4.941614 3.722711 2.818280 2.168649 1.100716 12 C 4.471665 2.958557 2.615982 1.539503 2.541938 13 H 5.552835 4.048396 3.559537 2.184675 2.803159 14 H 4.460966 2.944048 2.927716 2.194595 2.799383 15 H 4.234977 2.820930 2.864208 2.196938 3.507500 16 H 4.519600 3.358447 2.169280 1.100208 2.152949 17 H 2.646287 2.136957 1.099039 2.178266 3.200713 18 H 2.814726 2.145477 1.099234 2.183457 2.456700 19 H 2.157876 1.097657 2.176812 3.020204 3.807435 20 H 2.155641 1.096756 2.175413 2.870885 4.211576 21 H 1.096029 2.184349 3.503499 4.843068 5.862769 22 H 1.097326 2.185124 2.809273 4.345816 5.025075 23 H 1.097218 2.184241 2.811662 4.243928 5.342422 6 7 8 9 10 6 C 0.000000 7 H 1.096153 0.000000 8 H 1.095085 1.764260 0.000000 9 H 1.097544 1.769550 1.769994 0.000000 10 H 2.149098 2.450315 3.078867 2.538213 0.000000 11 H 2.166463 2.523896 2.523079 3.085912 1.755175 12 C 3.145359 4.147741 2.905632 3.502237 3.476745 13 H 2.825661 3.846440 2.302789 3.083728 3.820341 14 H 3.511136 4.353138 3.162866 4.135543 3.767838 15 H 4.144503 5.183994 3.904387 4.336270 4.326208 16 H 2.776670 3.762861 3.199905 2.571770 2.520385 17 H 4.469979 5.237230 5.039611 4.493127 3.055188 18 H 3.974726 4.506600 4.572624 4.387717 2.237999 19 H 5.164751 5.866321 5.268117 5.737237 4.213349 20 H 5.400872 6.312247 5.474171 5.674346 4.655202 21 H 7.293278 8.025188 7.532301 7.661295 5.978819 22 H 6.544432 7.114383 7.000284 6.934457 4.862824 23 H 6.735451 7.491396 7.158006 6.884351 5.257468 11 12 13 14 15 11 H 0.000000 12 C 2.761311 0.000000 13 H 3.131265 1.094668 0.000000 14 H 2.566490 1.096739 1.767382 0.000000 15 H 3.770013 1.094483 1.760022 1.768198 0.000000 16 H 3.059952 2.141761 2.461599 3.071711 2.518334 17 H 3.715874 3.334375 4.179190 3.864252 3.381619 18 H 2.519276 3.346397 4.224751 3.434376 3.805159 19 H 3.455691 3.011771 4.077808 2.591500 3.060235 20 H 4.287051 2.721521 3.754211 2.862396 2.192601 21 H 5.716747 5.040041 6.124415 4.899069 4.670780 22 H 4.884906 5.023775 6.093382 4.921062 4.991271 23 H 5.510409 4.852090 5.878112 5.067334 4.504652 16 17 18 19 20 16 H 0.000000 17 H 2.238478 0.000000 18 H 2.871424 1.753007 0.000000 19 H 3.925262 3.050195 2.447964 0.000000 20 H 3.365795 2.570991 3.058826 1.754196 0.000000 21 H 5.403346 3.678142 3.801636 2.495168 2.496674 22 H 4.935512 2.956242 2.636278 2.528815 3.078390 23 H 4.501986 2.461072 3.220563 3.079528 2.521692 21 22 23 21 H 0.000000 22 H 1.770723 0.000000 23 H 1.771180 1.768969 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 -3.312511 -0.394777 -0.062922 2 6 0 -1.961348 0.304825 -0.247274 3 6 0 -0.799112 -0.529117 0.318316 4 6 0 0.622456 0.128049 0.446895 5 6 0 1.650476 -0.747199 -0.307267 6 6 0 3.123643 -0.406027 -0.054519 7 1 0 3.781128 -1.128641 -0.551605 8 1 0 3.390761 0.587556 -0.429555 9 1 0 3.355962 -0.430589 1.017874 10 1 0 1.483820 -1.794695 -0.019827 11 1 0 1.439222 -0.693942 -1.386207 12 6 0 0.693831 1.591103 -0.026868 13 1 0 1.684598 2.015968 0.163308 14 1 0 0.498811 1.677158 -1.102693 15 1 0 -0.031669 2.224847 0.492660 16 1 0 0.892343 0.116233 1.513421 17 1 0 -1.105258 -0.874381 1.315790 18 1 0 -0.707770 -1.435627 -0.296674 19 1 0 -1.801725 0.503135 -1.315003 20 1 0 -1.996950 1.285251 0.243003 21 1 0 -4.131783 0.206769 -0.473063 22 1 0 -3.329183 -1.368748 -0.568122 23 1 0 -3.526921 -0.571433 0.998543 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7334544 1.1004514 0.9883895 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5089512176 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= 137 RedAO= T EigKep= 3.07D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.004833 0.000722 -0.008236 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=46075864. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.388010205 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0105 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 -0.000064010 0.001064842 -0.000255238 2 6 -0.000144551 -0.000788056 0.001499678 3 6 0.000179121 -0.002385167 0.000149389 4 6 -0.002799527 0.005390046 -0.001906474 5 6 0.002288629 -0.001801668 0.001011622 6 6 -0.000307349 -0.000004164 -0.000023816 7 1 0.000020976 0.000031619 0.000029072 8 1 -0.000326823 -0.000181971 0.000123691 9 1 -0.000053891 0.000020454 -0.000023360 10 1 0.000155757 -0.000036207 0.000218040 11 1 -0.000184879 -0.000445499 -0.000327550 12 6 0.000812973 -0.001079455 -0.000557695 13 1 0.000274544 0.000107609 0.000386734 14 1 -0.000034216 0.000313655 -0.000248376 15 1 -0.000051097 -0.000491031 0.000188714 16 1 -0.000230598 0.000816341 0.000801977 17 1 0.001030995 0.000803478 -0.000017843 18 1 0.000004874 -0.001023316 -0.001083215 19 1 -0.000402162 -0.000004299 0.000826218 20 1 -0.000097445 -0.000402742 -0.000868713 21 1 -0.000025574 0.000126151 -0.000128749 22 1 0.000020525 -0.000072614 -0.000019286 23 1 -0.000066273 0.000041992 0.000225179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005390046 RMS 0.001010897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903626 RMS 0.000591896 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 Update second derivatives using D2CorX and points 1 2 3 DE= -1.11D-03 DEPred=-6.28D-04 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 2.5227D-01 1.5101D+00 Trust test= 1.77D+00 RLast= 5.03D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00275 0.00318 0.00331 0.00358 Eigenvalues --- 0.01340 0.03094 0.03235 0.03535 0.04565 Eigenvalues --- 0.04656 0.04748 0.04794 0.05161 0.05324 Eigenvalues --- 0.05364 0.05439 0.05443 0.05468 0.05509 Eigenvalues --- 0.08251 0.08815 0.09408 0.12074 0.12146 Eigenvalues --- 0.12551 0.15926 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.17086 0.17457 0.21779 0.22108 0.24087 Eigenvalues --- 0.28142 0.28707 0.28901 0.29131 0.29169 Eigenvalues --- 0.31383 0.33388 0.33524 0.33653 0.33663 Eigenvalues --- 0.33781 0.33793 0.33884 0.33971 0.33992 Eigenvalues --- 0.34002 0.34012 0.34116 0.34119 0.34192 Eigenvalues --- 0.34241 0.346081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00861657D-03 EMin= 2.29361986D-03 Quartic linear search produced a step of -0.24112. Iteration 1 RMS(Cart)= 0.08148912 RMS(Int)= 0.00324129 Iteration 2 RMS(Cart)= 0.00507232 RMS(Int)= 0.00006865 Iteration 3 RMS(Cart)= 0.00001022 RMS(Int)= 0.00006838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006838 Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000815 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000937 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00001040 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001116 Iteration 6 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001169 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001205 Iteration 8 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89632 0.00010 0.00000 0.00018 0.00018 2.89651 R2 2.07119 0.00008 0.00005 0.00003 0.00008 2.07128 R3 2.07365 -0.00004 -0.00002 -0.00002 -0.00004 2.07361 R4 2.07344 -0.00013 -0.00002 -0.00017 -0.00019 2.07325 R5 2.90683 0.00013 0.00126 -0.00197 -0.00071 2.90612 R6 2.07427 0.00039 -0.00038 0.00135 0.00097 2.07524 R7 2.07257 0.00006 -0.00079 0.00152 0.00074 2.07331 R8 2.96949 -0.00061 0.00539 -0.01047 -0.00508 2.96441 R9 2.07688 -0.00005 -0.00006 0.00002 -0.00004 2.07684 R10 2.07725 -0.00058 -0.00013 -0.00074 -0.00087 2.07638 R11 2.92245 -0.00064 -0.00114 0.00084 -0.00030 2.92215 R12 2.90924 -0.00089 0.00131 -0.00405 -0.00275 2.90649 R13 2.07909 -0.00066 -0.00012 -0.00090 -0.00102 2.07807 R14 2.89720 -0.00007 0.00006 -0.00025 -0.00019 2.89702 R15 2.07667 0.00000 0.00005 -0.00009 -0.00004 2.07664 R16 2.08005 -0.00024 -0.00007 -0.00028 -0.00034 2.07971 R17 2.07143 0.00004 0.00005 -0.00001 0.00003 2.07146 R18 2.06941 0.00034 0.00012 0.00032 0.00045 2.06986 R19 2.07406 -0.00005 -0.00005 0.00001 -0.00004 2.07402 R20 2.06862 0.00039 0.00030 0.00008 0.00039 2.06901 R21 2.07254 0.00031 -0.00049 0.00139 0.00090 2.07344 R22 2.06827 0.00033 -0.00071 0.00185 0.00113 2.06940 A1 1.94275 0.00019 0.00044 -0.00001 0.00043 1.94318 A2 1.94246 0.00007 -0.00008 0.00045 0.00037 1.94283 A3 1.94134 -0.00033 -0.00013 -0.00101 -0.00114 1.94020 A4 1.87917 -0.00010 -0.00010 0.00004 -0.00005 1.87911 A5 1.88001 0.00008 -0.00005 0.00041 0.00036 1.88037 A6 1.87498 0.00008 -0.00010 0.00015 0.00005 1.87503 A7 1.95454 -0.00006 0.00043 -0.00150 -0.00108 1.95346 A8 1.90463 -0.00003 -0.00175 -0.00056 -0.00232 1.90231 A9 1.90250 -0.00010 -0.00159 0.00334 0.00176 1.90426 A10 1.92382 -0.00024 0.00025 -0.00362 -0.00337 1.92045 A11 1.92282 0.00047 0.00138 0.00371 0.00509 1.92791 A12 1.85256 -0.00005 0.00127 -0.00133 -0.00005 1.85252 A13 2.07932 -0.00290 0.01054 -0.02202 -0.01151 2.06781 A14 1.86874 0.00124 -0.00244 0.01847 0.01627 1.88501 A15 1.87986 0.00059 -0.00477 -0.00195 -0.00684 1.87301 A16 1.88506 0.00125 0.00211 0.01143 0.01363 1.89869 A17 1.89177 0.00096 -0.00207 -0.00044 -0.00271 1.88906 A18 1.84611 -0.00102 -0.00547 -0.00378 -0.00913 1.83697 A19 1.90157 0.00197 0.00176 0.01490 0.01668 1.91825 A20 1.99786 -0.00112 0.01400 -0.01469 -0.00099 1.99688 A21 1.87208 0.00024 -0.00089 -0.00096 -0.00188 1.87020 A22 1.93581 0.00009 -0.00266 0.01470 0.01228 1.94809 A23 1.87925 -0.00130 -0.00810 -0.00805 -0.01597 1.86328 A24 1.87250 0.00004 -0.00617 -0.00684 -0.01287 1.85964 A25 2.01795 -0.00090 -0.00092 -0.00086 -0.00178 2.01617 A26 1.88715 0.00053 0.00021 0.00265 0.00286 1.89001 A27 1.89974 -0.00019 -0.00068 -0.00245 -0.00313 1.89661 A28 1.89096 0.00028 0.00117 0.00055 0.00172 1.89268 A29 1.91266 0.00043 0.00004 -0.00014 -0.00010 1.91256 A30 1.84772 -0.00007 0.00029 0.00042 0.00072 1.84845 A31 1.93359 0.00009 0.00058 -0.00038 0.00019 1.93379 A32 1.96041 -0.00014 -0.00066 0.00056 -0.00009 1.96032 A33 1.93852 -0.00004 -0.00008 -0.00021 -0.00029 1.93823 A34 1.87183 0.00008 0.00028 0.00015 0.00043 1.87227 A35 1.87693 0.00001 0.00010 0.00009 0.00019 1.87712 A36 1.87895 0.00000 -0.00020 -0.00022 -0.00041 1.87853 A37 1.93622 -0.00033 -0.00046 -0.00227 -0.00273 1.93349 A38 1.94786 -0.00028 0.00025 -0.00003 0.00023 1.94809 A39 1.95355 0.00022 0.00159 -0.00125 0.00035 1.95389 A40 1.87644 0.00023 -0.00141 0.00198 0.00056 1.87700 A41 1.86790 0.00002 -0.00175 0.00149 -0.00027 1.86763 A42 1.87793 0.00017 0.00163 0.00033 0.00197 1.87990 D1 -3.13764 0.00032 0.00086 0.01016 0.01102 -3.12662 D2 -1.00273 -0.00004 0.00025 0.00419 0.00444 -0.99829 D3 1.01337 -0.00017 -0.00006 0.00413 0.00407 1.01744 D4 -1.04127 0.00037 0.00099 0.01051 0.01150 -1.02977 D5 1.09365 0.00001 0.00037 0.00454 0.00491 1.09856 D6 3.10974 -0.00012 0.00006 0.00449 0.00455 3.11429 D7 1.04885 0.00031 0.00072 0.01033 0.01105 1.05990 D8 -3.09941 -0.00006 0.00010 0.00436 0.00446 -3.09496 D9 -1.08332 -0.00019 -0.00021 0.00430 0.00409 -1.07923 D10 -2.95776 -0.00113 -0.03647 -0.11990 -0.15634 -3.11411 D11 -0.81488 -0.00047 -0.02779 -0.10446 -0.13220 -0.94709 D12 1.16369 -0.00076 -0.03730 -0.10086 -0.13822 1.02546 D13 1.20149 -0.00088 -0.03470 -0.11562 -0.15031 1.05118 D14 -2.93882 -0.00022 -0.02602 -0.10019 -0.12617 -3.06499 D15 -0.96025 -0.00052 -0.03553 -0.09658 -0.13219 -1.09244 D16 -0.83723 -0.00096 -0.03723 -0.11406 -0.15127 -0.98850 D17 1.30565 -0.00030 -0.02856 -0.09862 -0.12713 1.17852 D18 -2.99897 -0.00060 -0.03806 -0.09502 -0.13315 -3.13212 D19 -2.17843 -0.00026 -0.00886 -0.02045 -0.02921 -2.20765 D20 0.00000 0.00060 0.00000 0.00000 -0.00001 0.00000 D21 2.07520 0.00013 0.00022 -0.01815 -0.01797 2.05723 D22 1.96996 -0.00089 -0.01557 -0.03925 -0.05468 1.91527 D23 -2.13479 -0.00003 -0.00671 -0.01880 -0.02548 -2.16027 D24 -0.05960 -0.00050 -0.00649 -0.03695 -0.04344 -0.10304 D25 -0.02252 -0.00083 -0.00921 -0.04045 -0.04956 -0.07208 D26 2.15592 0.00003 -0.00035 -0.02000 -0.02035 2.13557 D27 -2.05207 -0.00044 -0.00013 -0.03815 -0.03832 -2.09039 D28 -2.93920 -0.00055 -0.00131 -0.03468 -0.03582 -2.97502 D29 -0.81658 -0.00040 -0.00025 -0.03252 -0.03261 -0.84919 D30 1.18295 -0.00031 -0.00015 -0.03189 -0.03188 1.15107 D31 1.12963 -0.00062 -0.01895 -0.03723 -0.05634 1.07328 D32 -3.03094 -0.00047 -0.01789 -0.03508 -0.05313 -3.08407 D33 -1.03141 -0.00037 -0.01778 -0.03445 -0.05240 -1.08381 D34 -0.91424 0.00006 -0.00575 -0.03236 -0.03810 -0.95234 D35 1.20838 0.00021 -0.00469 -0.03020 -0.03489 1.17349 D36 -3.07528 0.00030 -0.00458 -0.02958 -0.03416 -3.10944 D37 3.06074 -0.00057 0.01181 -0.01245 -0.00059 3.06016 D38 -1.13031 -0.00068 0.00987 -0.01150 -0.00157 -1.13188 D39 0.97563 -0.00051 0.01328 -0.01197 0.00137 0.97700 D40 -1.06221 0.00128 0.02320 0.00806 0.03128 -1.03093 D41 1.02992 0.00117 0.02127 0.00901 0.03030 1.06022 D42 3.13586 0.00134 0.02468 0.00855 0.03324 -3.11409 D43 0.98579 -0.00021 0.00881 0.00239 0.01113 0.99692 D44 3.07792 -0.00033 0.00687 0.00335 0.01015 3.08807 D45 -1.09932 -0.00016 0.01028 0.00288 0.01309 -1.08624 D46 3.05062 0.00031 0.00369 -0.00119 0.00251 3.05313 D47 -1.13965 0.00038 0.00401 -0.00088 0.00313 -1.13652 D48 0.96580 0.00026 0.00325 -0.00091 0.00233 0.96813 D49 0.93004 0.00003 0.00315 -0.00447 -0.00132 0.92873 D50 3.02296 0.00010 0.00346 -0.00416 -0.00070 3.02226 D51 -1.15478 -0.00002 0.00270 -0.00420 -0.00149 -1.15628 D52 -1.07830 -0.00026 0.00214 -0.00520 -0.00306 -1.08136 D53 1.01462 -0.00019 0.00245 -0.00490 -0.00245 1.01217 D54 3.12006 -0.00031 0.00169 -0.00493 -0.00324 3.11682 Item Value Threshold Converged? Maximum Force 0.002904 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.297570 0.001800 NO RMS Displacement 0.082075 0.001200 NO Predicted change in Energy=-8.089110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050911 0.026118 -0.054603 2 6 0 -0.033439 -0.036433 1.474560 3 6 0 1.358874 -0.023529 2.127465 4 6 0 1.453035 -0.120397 3.690337 5 6 0 2.301034 1.049907 4.240282 6 6 0 2.668658 0.958109 5.725752 7 1 0 3.341122 1.775253 6.011509 8 1 0 1.789473 1.017856 6.376285 9 1 0 3.182462 0.013885 5.947125 10 1 0 3.229504 1.107700 3.655300 11 1 0 1.765680 1.992514 4.050369 12 6 0 0.094266 -0.219927 4.404083 13 1 0 0.230718 -0.367319 5.480375 14 1 0 -0.501543 0.691317 4.267954 15 1 0 -0.499581 -1.064018 4.037941 16 1 0 1.998972 -1.045517 3.925662 17 1 0 1.948572 -0.839196 1.686123 18 1 0 1.860677 0.900778 1.809414 19 1 0 -0.625870 0.815093 1.834983 20 1 0 -0.585923 -0.938027 1.767167 21 1 0 -0.946462 0.031658 -0.509125 22 1 0 0.574060 0.931035 -0.388549 23 1 0 0.596740 -0.836405 -0.456835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532765 0.000000 3 C 2.544534 1.537852 0.000000 4 C 4.001499 2.669517 1.568699 0.000000 5 C 4.955526 3.778771 2.550279 1.546336 0.000000 6 C 6.413557 5.134498 3.953076 2.604579 1.533035 7 H 7.119177 5.937489 4.717067 3.542062 2.178338 8 H 6.735167 5.334926 4.395721 2.936516 2.196641 9 H 6.769601 5.508937 4.232809 2.846408 2.182560 10 H 5.003664 4.087966 2.667061 2.159929 1.098908 11 H 4.863943 3.740086 2.815578 2.166048 1.100535 12 C 4.465681 2.938041 2.611665 1.538049 2.551301 13 H 5.551856 4.028128 3.554283 2.181574 2.798673 14 H 4.408197 2.924345 2.924696 2.193832 2.825560 15 H 4.270873 2.800739 2.861186 2.196351 3.514693 16 H 4.559150 3.340186 2.165108 1.099669 2.140334 17 H 2.716617 2.148849 1.099017 2.186115 3.196352 18 H 2.741321 2.139665 1.098775 2.178725 2.474929 19 H 2.156629 1.098168 2.174406 2.939273 3.795703 20 H 2.157309 1.097146 2.179073 2.919666 4.289837 21 H 1.096073 2.184778 3.502746 4.839028 5.842939 22 H 1.097305 2.185457 2.803115 4.302954 4.941927 23 H 1.097116 2.183430 2.814289 4.294757 5.340945 6 7 8 9 10 6 C 0.000000 7 H 1.096170 0.000000 8 H 1.095322 1.764746 0.000000 9 H 1.097523 1.769671 1.769902 0.000000 10 H 2.150278 2.451490 3.079857 2.539902 0.000000 11 H 2.166166 2.524934 2.521986 3.085438 1.755492 12 C 3.124432 4.136017 2.880176 3.460144 3.486113 13 H 2.785771 3.814096 2.269599 3.012633 3.807794 14 H 3.499504 4.356716 3.130566 4.104926 3.803870 15 H 4.120126 5.167923 3.878378 4.285358 4.332303 16 H 2.775486 3.756178 3.210444 2.570855 2.494724 17 H 4.479668 5.242471 5.046937 4.517341 3.051041 18 H 3.999228 4.540268 4.568927 4.433322 2.307336 19 H 5.100240 5.839718 5.147661 5.661716 4.273532 20 H 5.464250 6.387332 5.541837 5.707794 4.723085 21 H 7.266437 7.996385 7.474410 7.663648 5.994915 22 H 6.463184 7.023538 6.873700 6.912719 4.841003 23 H 6.762951 7.496123 7.180002 6.958423 5.255535 11 12 13 14 15 11 H 0.000000 12 C 2.795288 0.000000 13 H 3.157505 1.094873 0.000000 14 H 2.623120 1.097217 1.768299 0.000000 15 H 3.804464 1.095082 1.760495 1.770342 0.000000 16 H 3.049526 2.130350 2.450267 3.063712 2.501143 17 H 3.693465 3.348022 4.191662 3.874453 3.402211 18 H 2.494552 3.332941 4.211982 3.415901 3.794413 19 H 3.466088 2.861841 3.926923 2.439288 2.898280 20 H 4.396717 2.816319 3.844545 2.985937 2.275905 21 H 5.655940 5.028521 6.117111 4.842891 4.698512 22 H 4.717063 4.952195 6.020621 4.785124 4.972600 23 H 5.448311 4.925551 5.966948 5.085646 4.632141 16 17 18 19 20 16 H 0.000000 17 H 2.249587 0.000000 18 H 2.878488 1.746549 0.000000 19 H 3.837004 3.063752 2.488154 0.000000 20 H 3.369323 2.537716 3.060856 1.754885 0.000000 21 H 5.431687 3.736137 3.743130 2.492267 2.500357 22 H 4.954750 3.054057 2.547026 2.529302 3.079946 23 H 4.606111 2.533718 3.122695 3.078091 2.520953 21 22 23 21 H 0.000000 22 H 1.770708 0.000000 23 H 1.771367 1.768904 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 -3.296443 -0.416820 -0.142251 2 6 0 -1.964157 0.340495 -0.171538 3 6 0 -0.806617 -0.512590 0.373746 4 6 0 0.623553 0.127570 0.448735 5 6 0 1.644063 -0.776613 -0.280762 6 6 0 3.116894 -0.394348 -0.094111 7 1 0 3.773816 -1.133691 -0.566779 8 1 0 3.352945 0.579851 -0.535638 9 1 0 3.380777 -0.349660 0.970280 10 1 0 1.505157 -1.807970 0.072235 11 1 0 1.399457 -0.789485 -1.353693 12 6 0 0.696427 1.580853 -0.049515 13 1 0 1.698156 1.994787 0.105227 14 1 0 0.470753 1.652658 -1.120870 15 1 0 -0.004912 2.231807 0.483013 16 1 0 0.916033 0.144792 1.508655 17 1 0 -1.088507 -0.867428 1.374978 18 1 0 -0.746305 -1.417143 -0.247102 19 1 0 -1.750708 0.648486 -1.203795 20 1 0 -2.064557 1.266382 0.408447 21 1 0 -4.111505 0.194277 -0.546737 22 1 0 -3.244705 -1.338112 -0.736071 23 1 0 -3.568218 -0.700832 0.882025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6930839 1.1051996 0.9916819 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.6960729193 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= 137 RedAO= T EigKep= 3.03D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000307 -0.000075 -0.000127 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=46075864. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.388835515 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0105 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 -0.000148705 -0.000001486 -0.000048172 2 6 0.000381326 0.000139622 0.000326005 3 6 0.000111288 0.000970102 0.000730297 4 6 -0.000195017 -0.000345632 -0.000735438 5 6 -0.000203594 -0.000548682 -0.000090830 6 6 -0.000135595 -0.000134383 -0.000038276 7 1 0.000016838 -0.000014177 -0.000059506 8 1 -0.000068519 -0.000030702 -0.000081043 9 1 0.000012528 -0.000020295 0.000045879 10 1 -0.000113467 -0.000179498 -0.000279742 11 1 0.000020875 0.000120488 -0.000042229 12 6 0.000099514 0.000594164 0.000132019 13 1 -0.000065214 0.000120345 0.000098265 14 1 -0.000130683 -0.000076230 0.000276394 15 1 0.000228754 0.000113360 -0.000226197 16 1 0.000024210 -0.000246761 0.000403870 17 1 -0.000063608 0.000158533 0.000174387 18 1 0.000077620 0.000162117 -0.000786815 19 1 0.000036708 -0.000265262 0.000404243 20 1 0.000106653 -0.000412256 -0.000145864 21 1 0.000014326 -0.000072987 -0.000103434 22 1 -0.000020610 -0.000018172 0.000121686 23 1 0.000014371 -0.000012208 -0.000075499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970102 RMS 0.000270908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090795 RMS 0.000244555 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= -8.25D-04 DEPred=-8.09D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 4.2426D-01 1.3630D+00 Trust test= 1.02D+00 RLast= 4.54D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00225 0.00262 0.00321 0.00332 0.00394 Eigenvalues --- 0.01316 0.03021 0.03246 0.03569 0.04587 Eigenvalues --- 0.04644 0.04737 0.04795 0.05176 0.05326 Eigenvalues --- 0.05366 0.05437 0.05459 0.05479 0.05512 Eigenvalues --- 0.08251 0.08790 0.09333 0.11950 0.12113 Eigenvalues --- 0.12587 0.15810 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16095 Eigenvalues --- 0.17471 0.18068 0.21647 0.21937 0.23257 Eigenvalues --- 0.27700 0.28639 0.29018 0.29131 0.29166 Eigenvalues --- 0.30923 0.33383 0.33537 0.33653 0.33690 Eigenvalues --- 0.33748 0.33789 0.33866 0.33973 0.33989 Eigenvalues --- 0.34007 0.34013 0.34116 0.34119 0.34194 Eigenvalues --- 0.34248 0.346451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.01019596D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25797 -0.25797 Iteration 1 RMS(Cart)= 0.03348596 RMS(Int)= 0.00058993 Iteration 2 RMS(Cart)= 0.00081076 RMS(Int)= 0.00001380 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001380 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 0.00011 0.00005 0.00043 0.00047 2.89698 R2 2.07128 0.00002 0.00002 0.00003 0.00005 2.07133 R3 2.07361 -0.00005 -0.00001 -0.00018 -0.00019 2.07341 R4 2.07325 0.00005 -0.00005 0.00027 0.00022 2.07347 R5 2.90612 -0.00060 -0.00018 -0.00270 -0.00289 2.90323 R6 2.07524 -0.00010 0.00025 -0.00068 -0.00043 2.07481 R7 2.07331 0.00024 0.00019 0.00089 0.00108 2.07439 R8 2.96441 -0.00056 -0.00131 -0.00256 -0.00387 2.96054 R9 2.07684 -0.00022 -0.00001 -0.00075 -0.00076 2.07608 R10 2.07638 0.00040 -0.00022 0.00198 0.00176 2.07814 R11 2.92215 -0.00109 -0.00008 -0.00465 -0.00473 2.91742 R12 2.90649 -0.00002 -0.00071 0.00069 -0.00002 2.90647 R13 2.07807 0.00031 -0.00026 0.00170 0.00144 2.07951 R14 2.89702 -0.00014 -0.00005 -0.00055 -0.00060 2.89642 R15 2.07664 0.00004 -0.00001 0.00015 0.00014 2.07678 R16 2.07971 0.00010 -0.00009 0.00051 0.00042 2.08013 R17 2.07146 -0.00002 0.00001 -0.00011 -0.00010 2.07136 R18 2.06986 0.00002 0.00012 -0.00013 -0.00002 2.06984 R19 2.07402 0.00003 -0.00001 0.00014 0.00013 2.07415 R20 2.06901 0.00007 0.00010 0.00003 0.00013 2.06915 R21 2.07344 -0.00002 0.00023 -0.00026 -0.00003 2.07341 R22 2.06940 -0.00013 0.00029 -0.00078 -0.00049 2.06892 A1 1.94318 0.00018 0.00011 0.00146 0.00157 1.94475 A2 1.94283 -0.00020 0.00009 -0.00189 -0.00180 1.94103 A3 1.94020 0.00008 -0.00029 0.00105 0.00076 1.94096 A4 1.87911 0.00002 -0.00001 0.00039 0.00038 1.87949 A5 1.88037 -0.00012 0.00009 -0.00076 -0.00067 1.87970 A6 1.87503 0.00002 0.00001 -0.00029 -0.00028 1.87475 A7 1.95346 0.00011 -0.00028 0.00099 0.00070 1.95416 A8 1.90231 0.00017 -0.00060 0.00442 0.00381 1.90613 A9 1.90426 -0.00007 0.00045 -0.00208 -0.00163 1.90263 A10 1.92045 -0.00014 -0.00087 0.00074 -0.00014 1.92031 A11 1.92791 -0.00011 0.00131 -0.00477 -0.00346 1.92445 A12 1.85252 0.00004 -0.00001 0.00078 0.00077 1.85329 A13 2.06781 -0.00099 -0.00297 -0.00309 -0.00607 2.06174 A14 1.88501 0.00008 0.00420 -0.00116 0.00305 1.88806 A15 1.87301 0.00024 -0.00177 -0.00130 -0.00308 1.86994 A16 1.89869 0.00029 0.00352 -0.00064 0.00288 1.90157 A17 1.88906 0.00066 -0.00070 0.00624 0.00550 1.89456 A18 1.83697 -0.00024 -0.00236 0.00029 -0.00206 1.83491 A19 1.91825 -0.00011 0.00430 -0.00302 0.00124 1.91949 A20 1.99688 0.00013 -0.00025 0.00211 0.00176 1.99864 A21 1.87020 0.00016 -0.00048 0.00135 0.00088 1.87108 A22 1.94809 -0.00010 0.00317 0.00111 0.00424 1.95233 A23 1.86328 -0.00009 -0.00412 0.00081 -0.00328 1.86001 A24 1.85964 0.00001 -0.00332 -0.00235 -0.00566 1.85398 A25 2.01617 -0.00044 -0.00046 -0.00193 -0.00239 2.01378 A26 1.89001 -0.00016 0.00074 -0.00442 -0.00368 1.88633 A27 1.89661 0.00024 -0.00081 0.00305 0.00225 1.89886 A28 1.89268 0.00040 0.00044 0.00265 0.00308 1.89576 A29 1.91256 0.00006 -0.00003 0.00083 0.00080 1.91336 A30 1.84845 -0.00007 0.00019 -0.00012 0.00007 1.84851 A31 1.93379 -0.00003 0.00005 -0.00030 -0.00025 1.93354 A32 1.96032 -0.00016 -0.00002 -0.00131 -0.00134 1.95898 A33 1.93823 0.00010 -0.00007 0.00093 0.00086 1.93909 A34 1.87227 0.00010 0.00011 0.00054 0.00065 1.87292 A35 1.87712 -0.00001 0.00005 0.00014 0.00018 1.87730 A36 1.87853 0.00001 -0.00011 0.00005 -0.00006 1.87847 A37 1.93349 0.00013 -0.00070 0.00204 0.00133 1.93482 A38 1.94809 0.00043 0.00006 0.00340 0.00346 1.95155 A39 1.95389 -0.00048 0.00009 -0.00420 -0.00411 1.94979 A40 1.87700 -0.00028 0.00015 -0.00228 -0.00214 1.87486 A41 1.86763 0.00019 -0.00007 0.00144 0.00137 1.86901 A42 1.87990 0.00001 0.00051 -0.00049 0.00002 1.87992 D1 -3.12662 -0.00006 0.00284 -0.01320 -0.01035 -3.13698 D2 -0.99829 -0.00004 0.00114 -0.00857 -0.00742 -1.00571 D3 1.01744 0.00006 0.00105 -0.00635 -0.00530 1.01213 D4 -1.02977 -0.00004 0.00297 -0.01299 -0.01003 -1.03980 D5 1.09856 -0.00002 0.00127 -0.00837 -0.00710 1.09146 D6 3.11429 0.00008 0.00117 -0.00615 -0.00498 3.10931 D7 1.05990 -0.00009 0.00285 -0.01392 -0.01108 1.04882 D8 -3.09496 -0.00007 0.00115 -0.00930 -0.00814 -3.10310 D9 -1.07923 0.00003 0.00106 -0.00708 -0.00602 -1.08525 D10 -3.11411 0.00015 -0.04033 -0.02094 -0.06126 3.10782 D11 -0.94709 -0.00013 -0.03410 -0.02518 -0.05928 -1.00637 D12 1.02546 -0.00024 -0.03566 -0.02603 -0.06170 0.96376 D13 1.05118 -0.00005 -0.03877 -0.02773 -0.06649 0.98468 D14 -3.06499 -0.00032 -0.03255 -0.03197 -0.06451 -3.12950 D15 -1.09244 -0.00044 -0.03410 -0.03282 -0.06693 -1.15937 D16 -0.98850 0.00005 -0.03902 -0.02628 -0.06529 -1.05379 D17 1.17852 -0.00022 -0.03280 -0.03052 -0.06331 1.11521 D18 -3.13212 -0.00034 -0.03435 -0.03137 -0.06573 3.08534 D19 -2.20765 -0.00046 -0.00754 -0.00064 -0.00818 -2.21582 D20 0.00000 -0.00058 0.00000 0.00000 0.00000 0.00000 D21 2.05723 -0.00038 -0.00464 -0.00078 -0.00542 2.05181 D22 1.91527 -0.00007 -0.01411 0.00390 -0.01020 1.90507 D23 -2.16027 -0.00019 -0.00657 0.00454 -0.00203 -2.16230 D24 -0.10304 0.00001 -0.01121 0.00376 -0.00745 -0.11049 D25 -0.07208 -0.00029 -0.01278 0.00065 -0.01214 -0.08421 D26 2.13557 -0.00041 -0.00525 0.00129 -0.00396 2.13161 D27 -2.09039 -0.00021 -0.00988 0.00051 -0.00938 -2.09977 D28 -2.97502 -0.00010 -0.00924 0.00844 -0.00078 -2.97580 D29 -0.84919 0.00000 -0.00841 0.00717 -0.00121 -0.85040 D30 1.15107 -0.00005 -0.00822 0.00630 -0.00190 1.14917 D31 1.07328 -0.00011 -0.01454 0.00717 -0.00739 1.06589 D32 -3.08407 -0.00002 -0.01371 0.00590 -0.00782 -3.09189 D33 -1.08381 -0.00006 -0.01352 0.00503 -0.00851 -1.09232 D34 -0.95234 -0.00002 -0.00983 0.00893 -0.00091 -0.95325 D35 1.17349 0.00008 -0.00900 0.00766 -0.00134 1.17215 D36 -3.10944 0.00003 -0.00881 0.00679 -0.00203 -3.11147 D37 3.06016 0.00010 -0.00015 -0.02332 -0.02347 3.03669 D38 -1.13188 0.00012 -0.00040 -0.02257 -0.02297 -1.15485 D39 0.97700 0.00009 0.00035 -0.02374 -0.02339 0.95362 D40 -1.03093 -0.00003 0.00807 -0.02480 -0.01673 -1.04766 D41 1.06022 -0.00001 0.00782 -0.02405 -0.01623 1.04399 D42 -3.11409 -0.00003 0.00857 -0.02523 -0.01665 -3.13074 D43 0.99692 -0.00018 0.00287 -0.02463 -0.02176 0.97515 D44 3.08807 -0.00016 0.00262 -0.02388 -0.02126 3.06680 D45 -1.08624 -0.00019 0.00338 -0.02505 -0.02168 -1.10792 D46 3.05313 -0.00007 0.00065 -0.00523 -0.00459 3.04855 D47 -1.13652 -0.00008 0.00081 -0.00563 -0.00483 -1.14135 D48 0.96813 -0.00010 0.00060 -0.00582 -0.00522 0.96291 D49 0.92873 0.00013 -0.00034 -0.00017 -0.00051 0.92822 D50 3.02226 0.00013 -0.00018 -0.00057 -0.00074 3.02151 D51 -1.15628 0.00010 -0.00039 -0.00075 -0.00114 -1.15741 D52 -1.08136 -0.00003 -0.00079 -0.00193 -0.00272 -1.08408 D53 1.01217 -0.00004 -0.00063 -0.00233 -0.00296 1.00921 D54 3.11682 -0.00006 -0.00084 -0.00251 -0.00335 3.11347 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.124504 0.001800 NO RMS Displacement 0.033530 0.001200 NO Predicted change in Energy=-7.805211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050090 0.055803 -0.045704 2 6 0 -0.027874 -0.069435 1.480197 3 6 0 1.363981 -0.049330 2.130297 4 6 0 1.450472 -0.122137 3.692861 5 6 0 2.306972 1.045213 4.228703 6 6 0 2.663528 0.969099 5.717427 7 1 0 3.347171 1.779497 5.995564 8 1 0 1.780475 1.052672 6.360031 9 1 0 3.160193 0.020025 5.956790 10 1 0 3.238226 1.080348 3.646210 11 1 0 1.785411 1.992130 4.021354 12 6 0 0.089396 -0.207324 4.404041 13 1 0 0.220757 -0.362130 5.479997 14 1 0 -0.497062 0.710749 4.273432 15 1 0 -0.511558 -1.042495 4.029900 16 1 0 1.988297 -1.048129 3.946292 17 1 0 1.954381 -0.870672 1.701608 18 1 0 1.865202 0.870159 1.794629 19 1 0 -0.641012 0.749367 1.879069 20 1 0 -0.553742 -0.998316 1.736375 21 1 0 -0.947460 0.045186 -0.499813 22 1 0 0.541629 0.990697 -0.342716 23 1 0 0.624466 -0.770520 -0.482971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533015 0.000000 3 C 2.544080 1.536325 0.000000 4 C 3.996199 2.661610 1.566649 0.000000 5 C 4.933863 3.774683 2.547658 1.543834 0.000000 6 C 6.393578 5.126043 3.948863 2.600224 1.532718 7 H 7.094983 5.932792 4.713591 3.537813 2.177840 8 H 6.709800 5.323723 4.390732 2.933065 2.195407 9 H 6.760470 5.496513 4.227675 2.840550 2.182952 10 H 4.984389 4.084241 2.662134 2.155043 1.098985 11 H 4.827180 3.741060 2.814473 2.165691 1.100759 12 C 4.457691 2.929442 2.611406 1.538038 2.552887 13 H 5.544111 4.018195 3.553210 2.182579 2.810453 14 H 4.402643 2.937855 2.938406 2.196281 2.824265 15 H 4.258198 2.771603 2.848248 2.193220 3.513140 16 H 4.572893 3.332329 2.164535 1.100429 2.136209 17 H 2.745502 2.149497 1.098613 2.186166 3.190791 18 H 2.710098 2.136689 1.099707 2.181728 2.480025 19 H 2.159491 1.097940 2.172793 2.902355 3.781390 20 H 2.156753 1.097718 2.175641 2.934690 4.309454 21 H 1.096099 2.186141 3.502737 4.832866 5.826684 22 H 1.097203 2.184313 2.806013 4.283723 4.900743 23 H 1.097233 2.184284 2.810012 4.305841 5.322367 6 7 8 9 10 6 C 0.000000 7 H 1.096117 0.000000 8 H 1.095312 1.765120 0.000000 9 H 1.097593 1.769804 1.769911 0.000000 10 H 2.152346 2.453598 3.080687 2.543453 0.000000 11 H 2.166644 2.526225 2.520321 3.086281 1.755777 12 C 3.120113 4.134429 2.876323 3.448551 3.485331 13 H 2.792074 3.824505 2.282289 3.002275 3.814268 14 H 3.484422 4.345813 3.107729 4.084887 3.805573 15 H 4.120125 5.168874 3.882351 4.280608 4.326033 16 H 2.768043 3.747202 3.206663 2.560546 2.486521 17 H 4.473751 5.234627 5.042856 4.511529 3.039114 18 H 4.004430 4.546536 4.569834 4.441094 2.314677 19 H 5.069641 5.823427 5.102412 5.622179 4.275608 20 H 5.483642 6.408905 5.570755 5.713338 4.727297 21 H 7.248925 7.977569 7.450779 7.652526 5.981725 22 H 6.420923 6.976179 6.816553 6.890780 4.815725 23 H 6.754923 7.475770 7.175449 6.966017 5.225667 11 12 13 14 15 11 H 0.000000 12 C 2.803660 0.000000 13 H 3.180931 1.094944 0.000000 14 H 2.629670 1.097201 1.766956 0.000000 15 H 3.805928 1.094823 1.761239 1.770136 0.000000 16 H 3.047946 2.126573 2.438656 3.062300 2.501259 17 H 3.688551 3.349828 4.188114 3.889055 3.395780 18 H 2.494692 3.335189 4.219559 3.427852 3.782019 19 H 3.467185 2.797183 3.865845 2.398997 2.802427 20 H 4.431200 2.855825 3.875473 3.059539 2.294338 21 H 5.630286 5.018626 6.106453 4.840423 4.678820 22 H 4.647039 4.916449 5.986409 4.739839 4.935873 23 H 5.410081 4.948371 5.990556 5.106404 4.661601 16 17 18 19 20 16 H 0.000000 17 H 2.251944 0.000000 18 H 2.885245 1.745594 0.000000 19 H 3.797060 3.064651 2.510543 0.000000 20 H 3.368706 2.511610 3.057104 1.755668 0.000000 21 H 5.438920 3.755760 3.722379 2.499771 2.498888 22 H 4.964399 3.104807 2.516867 2.528479 3.078738 23 H 4.642788 2.559510 3.068993 3.080702 2.523006 21 22 23 21 H 0.000000 22 H 1.770891 0.000000 23 H 1.771048 1.768734 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 -3.283792 -0.425813 -0.173425 2 6 0 -1.961970 0.349995 -0.141154 3 6 0 -0.805811 -0.506722 0.397017 4 6 0 0.624215 0.131046 0.448657 5 6 0 1.636050 -0.783419 -0.274784 6 6 0 3.109359 -0.396120 -0.105711 7 1 0 3.763691 -1.144212 -0.567968 8 1 0 3.340015 0.569307 -0.568804 9 1 0 3.381030 -0.329056 0.955613 10 1 0 1.497468 -1.807762 0.098423 11 1 0 1.382689 -0.815474 -1.345509 12 6 0 0.695424 1.580258 -0.061513 13 1 0 1.693276 2.001477 0.099015 14 1 0 0.480172 1.645519 -1.135412 15 1 0 -0.015362 2.228905 0.460674 16 1 0 0.928907 0.161842 1.505615 17 1 0 -1.077269 -0.855954 1.402650 18 1 0 -0.761393 -1.415732 -0.220302 19 1 0 -1.727013 0.705725 -1.152946 20 1 0 -2.089420 1.248088 0.477046 21 1 0 -4.101196 0.191879 -0.562965 22 1 0 -3.206168 -1.316082 -0.810017 23 1 0 -3.570278 -0.763824 0.830365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6567280 1.1106775 0.9960108 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9639983739 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= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 0.000038 -0.000060 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=46075864. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.388905285 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0104 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 -0.000130524 0.000049176 0.000006255 2 6 -0.000139962 -0.000966700 -0.000318199 3 6 0.000025751 0.002022020 0.000071943 4 6 0.000273869 -0.001981216 -0.000032262 5 6 0.000096787 -0.000081926 -0.000046720 6 6 0.000029247 0.000144854 -0.000006686 7 1 0.000018354 -0.000002988 0.000058603 8 1 -0.000047687 -0.000019829 -0.000023428 9 1 0.000004871 0.000019088 -0.000038723 10 1 0.000041701 0.000089474 0.000033266 11 1 0.000047229 -0.000004204 0.000036401 12 6 -0.000114206 0.000864733 0.000098998 13 1 0.000130302 0.000050483 0.000012088 14 1 -0.000055989 0.000008551 0.000108501 15 1 -0.000025563 0.000037946 -0.000015964 16 1 -0.000070283 -0.000037815 -0.000011211 17 1 -0.000029909 -0.000014254 0.000030666 18 1 0.000020628 0.000011773 0.000104405 19 1 0.000056065 -0.000132703 -0.000185481 20 1 -0.000117340 -0.000029805 0.000051786 21 1 0.000001737 -0.000053790 0.000000829 22 1 -0.000008209 0.000027791 0.000040407 23 1 -0.000006868 -0.000000659 0.000024526 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022020 RMS 0.000383351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942210 RMS 0.000177800 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 4 5 DE= -6.98D-05 DEPred=-7.81D-05 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 7.1352D-01 6.1705D-01 Trust test= 8.94D-01 RLast= 2.06D-01 DXMaxT set to 6.17D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00211 0.00272 0.00321 0.00337 0.00403 Eigenvalues --- 0.01301 0.02991 0.03271 0.03564 0.04585 Eigenvalues --- 0.04645 0.04736 0.04798 0.05167 0.05331 Eigenvalues --- 0.05367 0.05430 0.05460 0.05480 0.05511 Eigenvalues --- 0.08281 0.08805 0.09334 0.11921 0.12074 Eigenvalues --- 0.12585 0.15586 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16031 0.16186 Eigenvalues --- 0.17544 0.18165 0.21533 0.22578 0.23988 Eigenvalues --- 0.27892 0.28813 0.29124 0.29160 0.29648 Eigenvalues --- 0.30853 0.33360 0.33525 0.33648 0.33681 Eigenvalues --- 0.33725 0.33788 0.33874 0.33974 0.34004 Eigenvalues --- 0.34011 0.34055 0.34118 0.34119 0.34197 Eigenvalues --- 0.34251 0.346711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.54413187D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85481 0.17691 -0.03171 Iteration 1 RMS(Cart)= 0.00701387 RMS(Int)= 0.00002262 Iteration 2 RMS(Cart)= 0.00003272 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89698 -0.00006 -0.00006 -0.00008 -0.00014 2.89683 R2 2.07133 -0.00001 0.00000 -0.00003 -0.00003 2.07129 R3 2.07341 0.00002 0.00003 0.00002 0.00004 2.07346 R4 2.07347 0.00000 -0.00004 0.00004 0.00000 2.07347 R5 2.90323 0.00043 0.00040 0.00074 0.00114 2.90437 R6 2.07481 -0.00020 0.00009 -0.00054 -0.00044 2.07436 R7 2.07439 0.00009 -0.00013 0.00039 0.00026 2.07464 R8 2.96054 0.00026 0.00040 0.00045 0.00085 2.96139 R9 2.07608 -0.00001 0.00011 -0.00020 -0.00009 2.07599 R10 2.07814 -0.00001 -0.00028 0.00022 -0.00006 2.07808 R11 2.91742 0.00019 0.00068 -0.00004 0.00063 2.91806 R12 2.90647 0.00012 -0.00008 0.00029 0.00021 2.90668 R13 2.07951 -0.00001 -0.00024 0.00017 -0.00007 2.07944 R14 2.89642 0.00000 0.00008 -0.00011 -0.00003 2.89639 R15 2.07678 0.00002 -0.00002 0.00006 0.00003 2.07681 R16 2.08013 -0.00003 -0.00007 0.00000 -0.00007 2.08006 R17 2.07136 0.00002 0.00002 0.00002 0.00004 2.07140 R18 2.06984 0.00003 0.00002 0.00006 0.00008 2.06992 R19 2.07415 -0.00002 -0.00002 -0.00003 -0.00005 2.07410 R20 2.06915 0.00001 -0.00001 0.00002 0.00001 2.06916 R21 2.07341 0.00003 0.00003 0.00007 0.00010 2.07351 R22 2.06892 -0.00001 0.00011 -0.00005 0.00005 2.06897 A1 1.94475 0.00003 -0.00021 0.00043 0.00021 1.94496 A2 1.94103 -0.00005 0.00027 -0.00053 -0.00026 1.94077 A3 1.94096 -0.00003 -0.00015 -0.00011 -0.00026 1.94070 A4 1.87949 0.00003 -0.00006 0.00038 0.00033 1.87982 A5 1.87970 -0.00001 0.00011 -0.00020 -0.00009 1.87960 A6 1.87475 0.00004 0.00004 0.00004 0.00009 1.87484 A7 1.95416 0.00002 -0.00014 0.00003 -0.00010 1.95406 A8 1.90613 -0.00010 -0.00063 0.00000 -0.00063 1.90550 A9 1.90263 0.00000 0.00029 -0.00019 0.00010 1.90274 A10 1.92031 0.00008 -0.00009 0.00062 0.00053 1.92084 A11 1.92445 0.00000 0.00066 -0.00017 0.00049 1.92494 A12 1.85329 -0.00002 -0.00011 -0.00031 -0.00043 1.85286 A13 2.06174 0.00050 0.00052 0.00093 0.00145 2.06319 A14 1.88806 -0.00052 0.00007 -0.00051 -0.00043 1.88763 A15 1.86994 0.00028 0.00023 -0.00002 0.00021 1.87014 A16 1.90157 -0.00017 0.00001 -0.00104 -0.00102 1.90055 A17 1.89456 -0.00021 -0.00088 0.00034 -0.00055 1.89400 A18 1.83491 0.00009 0.00001 0.00025 0.00027 1.83518 A19 1.91949 0.00001 0.00035 0.00008 0.00043 1.91991 A20 1.99864 0.00031 -0.00029 0.00079 0.00049 1.99912 A21 1.87108 -0.00005 -0.00019 -0.00015 -0.00034 1.87074 A22 1.95233 -0.00053 -0.00023 0.00020 -0.00003 1.95230 A23 1.86001 0.00007 -0.00003 0.00072 0.00069 1.86069 A24 1.85398 0.00022 0.00041 -0.00170 -0.00129 1.85269 A25 2.01378 -0.00004 0.00029 -0.00031 -0.00002 2.01376 A26 1.88633 0.00009 0.00063 0.00059 0.00122 1.88755 A27 1.89886 0.00003 -0.00043 0.00013 -0.00030 1.89856 A28 1.89576 0.00000 -0.00039 0.00081 0.00042 1.89618 A29 1.91336 -0.00005 -0.00012 -0.00093 -0.00105 1.91231 A30 1.84851 -0.00002 0.00001 -0.00027 -0.00025 1.84826 A31 1.93354 0.00012 0.00004 0.00068 0.00072 1.93426 A32 1.95898 -0.00009 0.00019 -0.00068 -0.00049 1.95849 A33 1.93909 -0.00004 -0.00013 -0.00014 -0.00028 1.93881 A34 1.87292 0.00000 -0.00008 0.00018 0.00010 1.87302 A35 1.87730 -0.00002 -0.00002 0.00002 0.00000 1.87731 A36 1.87847 0.00004 0.00000 -0.00004 -0.00005 1.87842 A37 1.93482 -0.00020 -0.00028 -0.00119 -0.00147 1.93335 A38 1.95155 0.00015 -0.00050 0.00156 0.00107 1.95261 A39 1.94979 0.00005 0.00061 -0.00032 0.00029 1.95008 A40 1.87486 -0.00002 0.00033 -0.00077 -0.00044 1.87442 A41 1.86901 0.00008 -0.00021 0.00088 0.00067 1.86968 A42 1.87992 -0.00007 0.00006 -0.00019 -0.00013 1.87979 D1 -3.13698 -0.00003 0.00185 -0.00516 -0.00331 -3.14028 D2 -1.00571 0.00002 0.00122 -0.00436 -0.00314 -1.00885 D3 1.01213 -0.00005 0.00090 -0.00483 -0.00393 1.00820 D4 -1.03980 -0.00001 0.00182 -0.00474 -0.00292 -1.04272 D5 1.09146 0.00004 0.00119 -0.00394 -0.00275 1.08871 D6 3.10931 -0.00003 0.00087 -0.00442 -0.00355 3.10576 D7 1.04882 -0.00002 0.00196 -0.00512 -0.00316 1.04566 D8 -3.10310 0.00002 0.00132 -0.00431 -0.00299 -3.10609 D9 -1.08525 -0.00004 0.00100 -0.00479 -0.00379 -1.08904 D10 3.10782 0.00020 0.00394 0.00068 0.00462 3.11243 D11 -1.00637 -0.00010 0.00441 -0.00047 0.00395 -1.00242 D12 0.96376 -0.00011 0.00458 -0.00042 0.00415 0.96791 D13 0.98468 0.00025 0.00489 0.00022 0.00511 0.98980 D14 -3.12950 -0.00005 0.00537 -0.00092 0.00445 -3.12505 D15 -1.15937 -0.00005 0.00553 -0.00088 0.00465 -1.15472 D16 -1.05379 0.00022 0.00468 0.00034 0.00502 -1.04877 D17 1.11521 -0.00008 0.00516 -0.00081 0.00436 1.11956 D18 3.08534 -0.00009 0.00532 -0.00076 0.00456 3.08990 D19 -2.21582 -0.00047 0.00026 -0.00096 -0.00070 -2.21653 D20 0.00000 -0.00094 0.00000 0.00000 0.00000 0.00000 D21 2.05181 -0.00053 0.00022 -0.00177 -0.00155 2.05026 D22 1.90507 0.00000 -0.00025 -0.00009 -0.00034 1.90473 D23 -2.16230 -0.00047 -0.00051 0.00088 0.00037 -2.16193 D24 -0.11049 -0.00006 -0.00030 -0.00089 -0.00119 -0.11167 D25 -0.08421 0.00009 0.00019 -0.00002 0.00017 -0.08404 D26 2.13161 -0.00038 -0.00007 0.00094 0.00087 2.13248 D27 -2.09977 0.00004 0.00015 -0.00082 -0.00068 -2.10045 D28 -2.97580 -0.00006 -0.00102 -0.01161 -0.01263 -2.98843 D29 -0.85040 -0.00002 -0.00086 -0.01032 -0.01117 -0.86157 D30 1.14917 0.00002 -0.00074 -0.01025 -0.01099 1.13818 D31 1.06589 -0.00006 -0.00071 -0.01288 -0.01359 1.05230 D32 -3.09189 -0.00002 -0.00055 -0.01158 -0.01213 -3.10402 D33 -1.09232 0.00002 -0.00043 -0.01152 -0.01195 -1.10427 D34 -0.95325 -0.00009 -0.00108 -0.01136 -0.01243 -0.96569 D35 1.17215 -0.00004 -0.00091 -0.01006 -0.01098 1.16118 D36 -3.11147 -0.00001 -0.00079 -0.01000 -0.01079 -3.12226 D37 3.03669 0.00016 0.00339 -0.00992 -0.00653 3.03016 D38 -1.15485 0.00009 0.00329 -0.01065 -0.00737 -1.16222 D39 0.95362 0.00015 0.00344 -0.01002 -0.00658 0.94704 D40 -1.04766 -0.00003 0.00342 -0.00899 -0.00557 -1.05323 D41 1.04399 -0.00009 0.00332 -0.00972 -0.00641 1.03758 D42 -3.13074 -0.00004 0.00347 -0.00909 -0.00562 -3.13636 D43 0.97515 -0.00010 0.00351 -0.00903 -0.00552 0.96964 D44 3.06680 -0.00016 0.00341 -0.00977 -0.00636 3.06044 D45 -1.10792 -0.00010 0.00356 -0.00913 -0.00557 -1.11349 D46 3.04855 0.00005 0.00075 0.00158 0.00233 3.05087 D47 -1.14135 0.00007 0.00080 0.00182 0.00262 -1.13872 D48 0.96291 0.00003 0.00083 0.00120 0.00203 0.96494 D49 0.92822 -0.00004 0.00003 0.00040 0.00043 0.92865 D50 3.02151 -0.00002 0.00009 0.00064 0.00073 3.02224 D51 -1.15741 -0.00006 0.00012 0.00002 0.00014 -1.15728 D52 -1.08408 0.00001 0.00030 0.00077 0.00107 -1.08301 D53 1.00921 0.00003 0.00035 0.00102 0.00137 1.01058 D54 3.11347 -0.00001 0.00038 0.00039 0.00078 3.11425 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.023321 0.001800 NO RMS Displacement 0.007013 0.001200 NO Predicted change in Energy=-5.200429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047362 0.055016 -0.046774 2 6 0 -0.029596 -0.066674 1.479387 3 6 0 1.363421 -0.047495 2.128448 4 6 0 1.453713 -0.123251 3.691109 5 6 0 2.312071 1.042807 4.227753 6 6 0 2.657302 0.972150 5.719398 7 1 0 3.340947 1.781747 5.999938 8 1 0 1.769320 1.060458 6.354605 9 1 0 3.149424 0.022661 5.966262 10 1 0 3.247510 1.072658 3.651673 11 1 0 1.795587 1.990904 4.013402 12 6 0 0.094626 -0.210230 4.406106 13 1 0 0.230652 -0.373608 5.480222 14 1 0 -0.490303 0.710283 4.285773 15 1 0 -0.510066 -1.040812 4.027715 16 1 0 1.991029 -1.050411 3.941167 17 1 0 1.952984 -0.868377 1.697846 18 1 0 1.864455 0.872440 1.793838 19 1 0 -0.641114 0.754034 1.876176 20 1 0 -0.557476 -0.993842 1.738196 21 1 0 -0.950297 0.041765 -0.500531 22 1 0 0.537669 0.989872 -0.346019 23 1 0 0.622718 -0.771639 -0.482118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532938 0.000000 3 C 2.544427 1.536926 0.000000 4 C 3.997671 2.663666 1.567099 0.000000 5 C 4.937228 3.777283 2.548682 1.544169 0.000000 6 C 6.395441 5.126038 3.950788 2.600479 1.532704 7 H 7.098735 5.934020 4.716479 3.538554 2.178361 8 H 6.704753 5.317356 4.387792 2.931721 2.195083 9 H 6.766124 5.499653 4.233620 2.841311 2.182720 10 H 4.995503 4.093448 2.669222 2.156261 1.099003 11 H 4.825866 3.739806 2.809785 2.165734 1.100722 12 C 4.461024 2.932869 2.612288 1.538149 2.553228 13 H 5.546621 4.021022 3.553014 2.181624 2.811976 14 H 4.414683 2.948171 2.943565 2.197181 2.822630 15 H 4.255940 2.770157 2.846726 2.193547 3.513679 16 H 4.572033 3.333320 2.164644 1.100393 2.136999 17 H 2.743674 2.149668 1.098567 2.185768 3.190925 18 H 2.712538 2.137344 1.099672 2.181684 2.480590 19 H 2.158788 1.097705 2.173534 2.907216 3.786106 20 H 2.156862 1.097853 2.176630 2.935418 4.310468 21 H 1.096082 2.186213 3.503254 4.834908 5.831107 22 H 1.097225 2.184075 2.807308 4.286791 4.906190 23 H 1.097232 2.184032 2.808573 4.304275 5.322501 6 7 8 9 10 6 C 0.000000 7 H 1.096138 0.000000 8 H 1.095353 1.765235 0.000000 9 H 1.097568 1.769802 1.769892 0.000000 10 H 2.152658 2.454769 3.080753 2.543509 0.000000 11 H 2.165833 2.525512 2.519455 3.085533 1.755592 12 C 3.112887 4.128786 2.866339 3.438038 3.486495 13 H 2.785121 3.819632 2.277848 2.985379 3.812703 14 H 3.468613 4.331844 3.083600 4.067490 3.808497 15 H 4.116556 5.165927 3.876255 4.275605 4.327532 16 H 2.774307 3.752591 3.213971 2.567950 2.483943 17 H 4.478447 5.240000 5.043763 4.521592 3.043165 18 H 4.006066 4.549521 4.565632 4.447739 2.324753 19 H 5.069268 5.823952 5.095136 5.624222 4.286642 20 H 5.481779 6.408123 5.562856 5.714098 4.733892 21 H 7.250373 7.981129 7.444928 7.656858 5.993757 22 H 6.425141 6.982593 6.813245 6.899394 4.830282 23 H 6.755674 7.478343 7.170221 6.971137 5.232512 11 12 13 14 15 11 H 0.000000 12 C 2.809355 0.000000 13 H 3.192413 1.094952 0.000000 14 H 2.634288 1.097254 1.766721 0.000000 15 H 3.808877 1.094851 1.761704 1.770118 0.000000 16 H 3.048445 2.125656 2.434272 3.061994 2.502610 17 H 3.682671 3.349825 4.185403 3.893480 3.394796 18 H 2.486396 3.335927 4.220352 3.432334 3.780091 19 H 3.469163 2.805649 3.875655 2.414708 2.804954 20 H 4.429693 2.856051 3.874093 3.065730 2.290491 21 H 5.631573 5.022993 6.110367 4.854608 4.676622 22 H 4.646394 4.921303 5.991529 4.752725 4.934670 23 H 5.405272 4.948616 5.988460 5.115437 4.657709 16 17 18 19 20 16 H 0.000000 17 H 2.251016 0.000000 18 H 2.885203 1.745708 0.000000 19 H 3.801103 3.064859 2.509716 0.000000 20 H 3.369148 2.513917 3.058081 1.755308 0.000000 21 H 5.438100 3.753699 3.725182 2.500332 2.497737 22 H 4.965377 3.103802 2.520544 2.526519 3.078704 23 H 4.638474 2.555623 3.069998 3.080017 2.524288 21 22 23 21 H 0.000000 22 H 1.771108 0.000000 23 H 1.770972 1.768806 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 -3.286035 -0.422671 -0.173146 2 6 0 -1.962762 0.350667 -0.144934 3 6 0 -0.807485 -0.506618 0.395933 4 6 0 0.623936 0.128852 0.450803 5 6 0 1.636738 -0.787751 -0.269286 6 6 0 3.109028 -0.392320 -0.110614 7 1 0 3.765145 -1.140003 -0.571048 8 1 0 3.332061 0.571250 -0.581346 9 1 0 3.385570 -0.316553 0.948838 10 1 0 1.504484 -1.810020 0.111874 11 1 0 1.379302 -0.829043 -1.338684 12 6 0 0.699590 1.577971 -0.059328 13 1 0 1.696510 1.997845 0.110310 14 1 0 0.494591 1.643885 -1.135245 15 1 0 -0.015614 2.227088 0.456258 16 1 0 0.925231 0.160617 1.508667 17 1 0 -1.081036 -0.854501 1.401417 18 1 0 -0.762433 -1.416179 -0.220467 19 1 0 -1.728623 0.701758 -1.158281 20 1 0 -2.088095 1.251893 0.469367 21 1 0 -4.103373 0.195939 -0.561314 22 1 0 -3.211234 -1.313926 -0.808735 23 1 0 -3.570539 -0.758831 0.831827 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6632523 1.1097243 0.9954269 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9143704218 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= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000472 0.000035 0.000221 Ang= 0.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in canonical form, NReq=46075864. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -276.388908787 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0105 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 -0.000017894 0.000028496 0.000002583 2 6 0.000002281 -0.001086763 -0.000099612 3 6 0.000004161 0.001999954 0.000189558 4 6 0.000100111 -0.001934850 -0.000169276 5 6 -0.000091139 -0.000009693 -0.000042093 6 6 0.000065002 0.000010823 0.000008135 7 1 0.000015919 -0.000010903 -0.000009802 8 1 0.000022119 0.000007868 -0.000028902 9 1 0.000024787 -0.000000103 0.000016959 10 1 -0.000014340 0.000014163 -0.000049879 11 1 -0.000015514 -0.000005341 0.000007135 12 6 -0.000102468 0.000946664 0.000119232 13 1 0.000004917 -0.000006854 -0.000017260 14 1 -0.000025919 0.000032723 -0.000002301 15 1 0.000037790 0.000036070 0.000027124 16 1 0.000023269 -0.000008224 -0.000013730 17 1 -0.000023242 -0.000010472 -0.000029886 18 1 0.000018963 0.000010158 0.000042193 19 1 0.000005569 -0.000001544 0.000003763 20 1 0.000008747 -0.000001153 0.000022416 21 1 -0.000010176 -0.000013626 0.000018459 22 1 -0.000023461 0.000001012 0.000005390 23 1 -0.000009483 0.000001595 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999954 RMS 0.000380003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908628 RMS 0.000148623 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 4 5 6 DE= -3.50D-06 DEPred=-5.20D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 1.0377D+00 1.3237D-01 Trust test= 6.73D-01 RLast= 4.41D-02 DXMaxT set to 6.17D-01 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.00244 0.00307 0.00318 0.00365 0.00399 Eigenvalues --- 0.01310 0.02991 0.03321 0.03561 0.04620 Eigenvalues --- 0.04663 0.04736 0.04796 0.05211 0.05332 Eigenvalues --- 0.05392 0.05425 0.05466 0.05496 0.05536 Eigenvalues --- 0.08302 0.08844 0.09278 0.11775 0.12102 Eigenvalues --- 0.12594 0.15408 0.15926 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.16096 0.16186 Eigenvalues --- 0.17697 0.18283 0.21401 0.22901 0.23405 Eigenvalues --- 0.28142 0.28879 0.29140 0.29162 0.29982 Eigenvalues --- 0.30973 0.33330 0.33516 0.33637 0.33672 Eigenvalues --- 0.33724 0.33792 0.33830 0.33972 0.34005 Eigenvalues --- 0.34012 0.34059 0.34117 0.34125 0.34204 Eigenvalues --- 0.34371 0.347461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.95603305D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78812 0.20724 -0.00923 0.01388 Iteration 1 RMS(Cart)= 0.00302641 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89683 -0.00001 0.00003 -0.00007 -0.00004 2.89679 R2 2.07129 -0.00001 0.00001 -0.00003 -0.00002 2.07127 R3 2.07346 0.00000 -0.00001 0.00000 0.00000 2.07345 R4 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 R5 2.90437 0.00002 -0.00022 0.00046 0.00024 2.90461 R6 2.07436 -0.00001 0.00008 -0.00018 -0.00010 2.07426 R7 2.07464 0.00000 -0.00007 0.00009 0.00002 2.07467 R8 2.96139 -0.00008 -0.00009 -0.00024 -0.00033 2.96106 R9 2.07599 0.00001 0.00002 0.00002 0.00004 2.07603 R10 2.07808 0.00000 0.00002 0.00000 0.00002 2.07810 R11 2.91806 -0.00005 -0.00011 0.00001 -0.00010 2.91796 R12 2.90668 0.00010 -0.00001 0.00034 0.00034 2.90702 R13 2.07944 0.00001 0.00002 0.00003 0.00005 2.07950 R14 2.89639 0.00003 0.00001 0.00009 0.00010 2.89649 R15 2.07681 0.00001 -0.00001 0.00004 0.00003 2.07684 R16 2.08006 0.00000 0.00002 -0.00004 -0.00002 2.08004 R17 2.07140 -0.00001 -0.00001 0.00000 -0.00001 2.07139 R18 2.06992 -0.00002 -0.00002 -0.00001 -0.00003 2.06989 R19 2.07410 0.00001 0.00001 0.00001 0.00002 2.07412 R20 2.06916 -0.00002 -0.00001 -0.00002 -0.00003 2.06913 R21 2.07351 0.00005 -0.00003 0.00017 0.00014 2.07365 R22 2.06897 -0.00006 -0.00002 -0.00012 -0.00015 2.06882 A1 1.94496 -0.00001 -0.00006 0.00006 0.00000 1.94496 A2 1.94077 0.00000 0.00006 -0.00007 -0.00002 1.94076 A3 1.94070 0.00000 0.00007 -0.00012 -0.00005 1.94065 A4 1.87982 0.00001 -0.00007 0.00015 0.00007 1.87990 A5 1.87960 0.00000 0.00002 -0.00005 -0.00003 1.87958 A6 1.87484 0.00000 -0.00002 0.00004 0.00003 1.87487 A7 1.95406 0.00001 0.00003 0.00013 0.00016 1.95422 A8 1.90550 -0.00001 0.00015 -0.00042 -0.00027 1.90523 A9 1.90274 0.00002 -0.00004 0.00020 0.00016 1.90290 A10 1.92084 0.00000 -0.00007 0.00014 0.00007 1.92092 A11 1.92494 -0.00002 -0.00016 -0.00001 -0.00017 1.92477 A12 1.85286 0.00000 0.00009 -0.00005 0.00003 1.85290 A13 2.06319 0.00006 -0.00012 0.00056 0.00044 2.06363 A14 1.88763 -0.00040 -0.00015 -0.00027 -0.00041 1.88721 A15 1.87014 0.00038 0.00007 0.00039 0.00046 1.87060 A16 1.90055 0.00002 0.00001 -0.00007 -0.00006 1.90050 A17 1.89400 -0.00007 0.00013 -0.00058 -0.00045 1.89355 A18 1.83518 0.00001 0.00008 -0.00010 -0.00002 1.83516 A19 1.91991 -0.00013 -0.00033 -0.00036 -0.00069 1.91923 A20 1.99912 0.00021 -0.00010 0.00069 0.00059 1.99972 A21 1.87074 0.00000 0.00009 -0.00024 -0.00015 1.87059 A22 1.95230 -0.00035 -0.00018 0.00014 -0.00004 1.95225 A23 1.86069 0.00002 0.00009 -0.00005 0.00004 1.86073 A24 1.85269 0.00026 0.00048 -0.00022 0.00025 1.85294 A25 2.01376 0.00010 0.00004 0.00030 0.00034 2.01409 A26 1.88755 -0.00005 -0.00028 0.00015 -0.00013 1.88742 A27 1.89856 -0.00003 0.00010 -0.00016 -0.00007 1.89849 A28 1.89618 -0.00002 -0.00013 0.00011 -0.00002 1.89617 A29 1.91231 -0.00002 0.00022 -0.00026 -0.00004 1.91227 A30 1.84826 0.00001 0.00004 -0.00017 -0.00012 1.84813 A31 1.93426 0.00000 -0.00015 0.00028 0.00013 1.93439 A32 1.95849 -0.00003 0.00011 -0.00037 -0.00026 1.95824 A33 1.93881 0.00004 0.00006 0.00013 0.00018 1.93900 A34 1.87302 0.00001 -0.00003 0.00005 0.00002 1.87304 A35 1.87731 -0.00002 0.00000 -0.00008 -0.00009 1.87722 A36 1.87842 0.00000 0.00002 -0.00001 0.00001 1.87843 A37 1.93335 0.00001 0.00034 -0.00034 0.00000 1.93336 A38 1.95261 0.00000 -0.00025 0.00017 -0.00008 1.95253 A39 1.95008 0.00000 -0.00005 0.00017 0.00013 1.95021 A40 1.87442 0.00000 0.00009 -0.00014 -0.00004 1.87438 A41 1.86968 -0.00001 -0.00014 0.00013 -0.00001 1.86967 A42 1.87979 0.00000 0.00000 0.00000 0.00000 1.87979 D1 -3.14028 -0.00001 0.00060 -0.00181 -0.00122 -3.14150 D2 -1.00885 -0.00001 0.00064 -0.00184 -0.00120 -1.01006 D3 1.00820 0.00000 0.00080 -0.00202 -0.00122 1.00698 D4 -1.04272 -0.00001 0.00051 -0.00164 -0.00113 -1.04386 D5 1.08871 -0.00001 0.00055 -0.00167 -0.00112 1.08759 D6 3.10576 0.00000 0.00071 -0.00185 -0.00114 3.10462 D7 1.04566 0.00000 0.00057 -0.00171 -0.00114 1.04452 D8 -3.10609 -0.00001 0.00061 -0.00174 -0.00113 -3.10722 D9 -1.08904 0.00000 0.00077 -0.00192 -0.00115 -1.09019 D10 3.11243 0.00017 0.00148 -0.00183 -0.00035 3.11208 D11 -1.00242 -0.00010 0.00127 -0.00173 -0.00045 -1.00287 D12 0.96791 -0.00009 0.00132 -0.00177 -0.00045 0.96747 D13 0.98980 0.00018 0.00131 -0.00148 -0.00017 0.98963 D14 -3.12505 -0.00009 0.00111 -0.00138 -0.00027 -3.12533 D15 -1.15472 -0.00008 0.00116 -0.00143 -0.00027 -1.15499 D16 -1.04877 0.00018 0.00134 -0.00149 -0.00015 -1.04892 D17 1.11956 -0.00009 0.00114 -0.00139 -0.00026 1.11931 D18 3.08990 -0.00008 0.00119 -0.00144 -0.00025 3.08965 D19 -2.21653 -0.00049 0.00059 -0.00043 0.00017 -2.21636 D20 0.00000 -0.00091 0.00000 0.00000 0.00000 0.00000 D21 2.05026 -0.00046 0.00060 -0.00004 0.00056 2.05082 D22 1.90473 -0.00002 0.00088 -0.00043 0.00045 1.90518 D23 -2.16193 -0.00043 0.00029 -0.00001 0.00028 -2.16165 D24 -0.11167 0.00002 0.00089 -0.00005 0.00084 -0.11083 D25 -0.08404 0.00000 0.00071 0.00002 0.00073 -0.08332 D26 2.13248 -0.00042 0.00012 0.00045 0.00056 2.13304 D27 -2.10045 0.00003 0.00072 0.00041 0.00112 -2.09932 D28 -2.98843 0.00001 0.00318 0.00216 0.00533 -2.98310 D29 -0.86157 0.00002 0.00282 0.00262 0.00544 -0.85613 D30 1.13818 -0.00001 0.00278 0.00242 0.00519 1.14338 D31 1.05230 0.00011 0.00370 0.00143 0.00512 1.05743 D32 -3.10402 0.00011 0.00334 0.00189 0.00523 -3.09879 D33 -1.10427 0.00008 0.00330 0.00169 0.00499 -1.09928 D34 -0.96569 -0.00004 0.00317 0.00165 0.00482 -0.96086 D35 1.16118 -0.00003 0.00282 0.00212 0.00493 1.16611 D36 -3.12226 -0.00006 0.00277 0.00191 0.00468 -3.11757 D37 3.03016 0.00020 0.00150 -0.00035 0.00115 3.03131 D38 -1.16222 0.00020 0.00169 -0.00065 0.00104 -1.16118 D39 0.94704 0.00020 0.00148 -0.00041 0.00107 0.94811 D40 -1.05323 -0.00010 0.00082 -0.00017 0.00065 -1.05258 D41 1.03758 -0.00010 0.00101 -0.00047 0.00055 1.03813 D42 -3.13636 -0.00010 0.00081 -0.00023 0.00058 -3.13577 D43 0.96964 -0.00010 0.00112 -0.00029 0.00082 0.97046 D44 3.06044 -0.00010 0.00131 -0.00059 0.00071 3.06116 D45 -1.11349 -0.00010 0.00110 -0.00035 0.00075 -1.11274 D46 3.05087 -0.00001 -0.00051 -0.00015 -0.00065 3.05022 D47 -1.13872 -0.00002 -0.00058 -0.00014 -0.00071 -1.13944 D48 0.96494 -0.00001 -0.00044 -0.00031 -0.00075 0.96419 D49 0.92865 0.00000 -0.00007 -0.00063 -0.00070 0.92795 D50 3.02224 -0.00001 -0.00014 -0.00062 -0.00076 3.02148 D51 -1.15728 0.00000 0.00000 -0.00080 -0.00080 -1.15808 D52 -1.08301 0.00001 -0.00017 -0.00035 -0.00053 -1.08353 D53 1.01058 0.00000 -0.00024 -0.00034 -0.00059 1.01000 D54 3.11425 0.00000 -0.00010 -0.00052 -0.00062 3.11362 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010351 0.001800 NO RMS Displacement 0.003027 0.001200 NO Predicted change in Energy=-7.853584D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049221 0.054818 -0.047455 2 6 0 -0.029479 -0.066864 1.478597 3 6 0 1.362809 -0.047706 2.129525 4 6 0 1.451726 -0.122950 3.692116 5 6 0 2.309707 1.043609 4.228126 6 6 0 2.660634 0.970967 5.718400 7 1 0 3.344218 1.780986 5.997849 8 1 0 1.774777 1.057095 6.356838 9 1 0 3.154901 0.021755 5.962065 10 1 0 3.242959 1.076421 3.648640 11 1 0 1.790662 1.991110 4.017423 12 6 0 0.092277 -0.209538 4.406854 13 1 0 0.228001 -0.371390 5.481221 14 1 0 -0.492929 0.710699 4.285102 15 1 0 -0.512025 -1.040753 4.029457 16 1 0 1.989237 -1.049870 3.942775 17 1 0 1.952423 -0.869021 1.699758 18 1 0 1.864878 0.871877 1.795469 19 1 0 -0.641470 0.753901 1.874391 20 1 0 -0.557648 -0.994001 1.736984 21 1 0 -0.947848 0.040333 -0.502438 22 1 0 0.538844 0.990209 -0.346136 23 1 0 0.626061 -0.771232 -0.481986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532917 0.000000 3 C 2.544654 1.537056 0.000000 4 C 3.997875 2.663978 1.566926 0.000000 5 C 4.936406 3.776884 2.547884 1.544118 0.000000 6 C 6.395615 5.127351 3.949946 2.600759 1.532757 7 H 7.098053 5.934646 4.715298 3.538772 2.178498 8 H 6.707985 5.321264 4.388676 2.932169 2.194936 9 H 6.764663 5.499965 4.231405 2.841552 2.182907 10 H 4.990466 4.089626 2.665772 2.156131 1.099018 11 H 4.827532 3.740829 2.811403 2.165630 1.100709 12 C 4.462353 2.934257 2.612789 1.538326 2.553295 13 H 5.547961 4.022441 3.553369 2.181770 2.811755 14 H 4.415331 2.948874 2.943714 2.197336 2.822914 15 H 4.258694 2.772759 2.847962 2.193736 3.513717 16 H 4.572301 3.333720 2.164399 1.100422 2.137003 17 H 2.743794 2.149489 1.098590 2.185591 3.190369 18 H 2.713036 2.137810 1.099682 2.181203 2.478949 19 H 2.158532 1.097652 2.173661 2.907655 3.785953 20 H 2.156973 1.097866 2.176630 2.935788 4.310380 21 H 1.096068 2.186182 3.503443 4.835172 5.830649 22 H 1.097223 2.184044 2.808039 4.287185 4.905373 23 H 1.097234 2.183977 2.808251 4.304082 5.321041 6 7 8 9 10 6 C 0.000000 7 H 1.096134 0.000000 8 H 1.095337 1.765230 0.000000 9 H 1.097578 1.769750 1.769892 0.000000 10 H 2.152703 2.454679 3.080627 2.544014 0.000000 11 H 2.165841 2.525822 2.519027 3.085635 1.755512 12 C 3.116120 4.131413 2.870122 3.442651 3.486456 13 H 2.788526 3.822360 2.280304 2.992076 3.813722 14 H 3.473765 4.336210 3.091046 4.073514 3.807321 15 H 4.118897 5.167920 3.879063 4.279047 4.327511 16 H 2.772616 3.751406 3.211384 2.566063 2.485849 17 H 4.476227 5.237673 5.042804 4.517377 3.041113 18 H 4.004053 4.546969 4.566017 4.443804 2.318446 19 H 5.072220 5.826106 5.101225 5.626504 4.282612 20 H 5.483623 6.409375 5.566889 5.715426 4.731352 21 H 7.251624 7.981568 7.449574 7.656546 5.988972 22 H 6.425026 6.981518 6.816294 6.897467 4.824718 23 H 6.754224 7.475992 7.171600 6.967758 5.227241 11 12 13 14 15 11 H 0.000000 12 C 2.806959 0.000000 13 H 3.188419 1.094935 0.000000 14 H 2.631709 1.097326 1.766736 0.000000 15 H 3.807191 1.094773 1.761620 1.770114 0.000000 16 H 3.048370 2.126025 2.434975 3.062342 2.502780 17 H 3.684845 3.350138 4.185777 3.893490 3.395658 18 H 2.489030 3.336301 4.220172 3.432711 3.781340 19 H 3.469659 2.807127 3.877045 2.415669 2.807463 20 H 4.430107 2.857620 3.876107 3.066447 2.293404 21 H 5.633303 5.024484 6.111981 4.855603 4.679397 22 H 4.648601 4.922370 5.992384 4.753004 4.937099 23 H 5.406617 4.949867 5.989839 5.115993 4.660580 16 17 18 19 20 16 H 0.000000 17 H 2.250598 0.000000 18 H 2.884355 1.745723 0.000000 19 H 3.801634 3.064743 2.510364 0.000000 20 H 3.369757 2.513456 3.058359 1.755298 0.000000 21 H 5.438284 3.753420 3.726026 2.500473 2.497421 22 H 4.965916 3.104935 2.521674 2.525812 3.078762 23 H 4.638362 2.555153 3.069410 3.079802 2.524802 21 22 23 21 H 0.000000 22 H 1.771144 0.000000 23 H 1.770945 1.768824 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 -3.285931 -0.424327 -0.172225 2 6 0 -1.963428 0.350299 -0.144411 3 6 0 -0.806802 -0.505881 0.395694 4 6 0 0.624107 0.130383 0.449792 5 6 0 1.636202 -0.786103 -0.271331 6 6 0 3.109298 -0.395274 -0.108290 7 1 0 3.764427 -1.143368 -0.569453 8 1 0 3.335808 0.569023 -0.575823 9 1 0 3.383905 -0.323251 0.951937 10 1 0 1.500405 -1.809391 0.105873 11 1 0 1.380888 -0.822991 -1.341385 12 6 0 0.699501 1.579762 -0.060172 13 1 0 1.696784 1.999272 0.108119 14 1 0 0.493052 1.645896 -1.135871 15 1 0 -0.014704 2.229038 0.456433 16 1 0 0.926083 0.161655 1.507507 17 1 0 -1.079644 -0.853723 1.401409 18 1 0 -0.760942 -1.415625 -0.220394 19 1 0 -1.730370 0.701773 -1.157817 20 1 0 -2.089196 1.251287 0.470173 21 1 0 -4.104299 0.193969 -0.558684 22 1 0 -3.210876 -1.314700 -0.809014 23 1 0 -3.569001 -0.762023 0.832641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6579333 1.1097234 0.9952196 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.8928150979 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= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000020 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075864. 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) = -276.388909588 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0105 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 0.000015157 -0.000002142 0.000004655 2 6 0.000041659 -0.001060855 -0.000026003 3 6 -0.000081154 0.001956913 0.000055567 4 6 0.000098867 -0.001937939 -0.000087469 5 6 -0.000002349 0.000011870 0.000011991 6 6 0.000006687 -0.000006089 -0.000009300 7 1 0.000004833 0.000002183 -0.000017798 8 1 0.000007487 -0.000002716 0.000000187 9 1 0.000016815 0.000002140 -0.000006048 10 1 -0.000005121 -0.000003289 -0.000004208 11 1 -0.000008470 0.000008900 -0.000009646 12 6 -0.000025327 0.001029768 0.000048583 13 1 0.000024896 -0.000004494 0.000006268 14 1 0.000006191 -0.000007546 -0.000005226 15 1 0.000011457 -0.000009696 -0.000009214 16 1 -0.000004702 0.000005118 0.000004280 17 1 -0.000010010 0.000004174 -0.000018391 18 1 -0.000039693 -0.000001585 -0.000014409 19 1 -0.000017305 0.000018960 0.000042384 20 1 0.000010614 0.000001392 0.000020968 21 1 -0.000017239 -0.000004431 0.000017291 22 1 -0.000022860 -0.000002733 0.000005192 23 1 -0.000010433 0.000002096 -0.000009655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956913 RMS 0.000377118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890827 RMS 0.000143515 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 4 5 6 7 DE= -8.01D-07 DEPred=-7.85D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.62D-02 DXMaxT set to 6.17D-01 ITU= 0 1 1 1 1 -1 0 Eigenvalues --- 0.00244 0.00308 0.00315 0.00374 0.00406 Eigenvalues --- 0.01306 0.03002 0.03321 0.03557 0.04618 Eigenvalues --- 0.04711 0.04728 0.04804 0.05307 0.05342 Eigenvalues --- 0.05393 0.05429 0.05470 0.05494 0.05557 Eigenvalues --- 0.08310 0.08842 0.09527 0.11717 0.12079 Eigenvalues --- 0.12601 0.15169 0.15901 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16024 0.16109 0.16235 Eigenvalues --- 0.17716 0.18975 0.21613 0.23017 0.25228 Eigenvalues --- 0.27850 0.28920 0.29139 0.29175 0.30569 Eigenvalues --- 0.31802 0.33346 0.33544 0.33633 0.33669 Eigenvalues --- 0.33725 0.33794 0.33811 0.33975 0.34006 Eigenvalues --- 0.34013 0.34105 0.34116 0.34202 0.34313 Eigenvalues --- 0.34424 0.351601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.48707696D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68407 0.24810 0.06986 -0.00646 0.00443 Iteration 1 RMS(Cart)= 0.00059906 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89679 0.00000 0.00002 -0.00002 0.00001 2.89680 R2 2.07127 0.00000 0.00001 -0.00002 -0.00001 2.07126 R3 2.07345 -0.00001 0.00000 -0.00001 -0.00001 2.07344 R4 2.07347 0.00001 0.00000 0.00001 0.00001 2.07348 R5 2.90461 -0.00007 -0.00016 0.00000 -0.00016 2.90445 R6 2.07426 0.00003 0.00006 0.00002 0.00008 2.07434 R7 2.07467 -0.00001 -0.00003 0.00000 -0.00003 2.07464 R8 2.96106 0.00000 0.00006 0.00001 0.00007 2.96113 R9 2.07603 0.00000 -0.00001 0.00001 0.00000 2.07604 R10 2.07810 -0.00002 0.00001 -0.00005 -0.00004 2.07806 R11 2.91796 -0.00002 -0.00002 -0.00003 -0.00005 2.91791 R12 2.90702 -0.00003 -0.00011 0.00004 -0.00007 2.90694 R13 2.07950 -0.00001 -0.00001 -0.00002 -0.00003 2.07947 R14 2.89649 -0.00001 -0.00003 0.00002 -0.00001 2.89648 R15 2.07684 -0.00001 -0.00001 0.00000 -0.00001 2.07683 R16 2.08004 0.00001 0.00001 0.00001 0.00002 2.08006 R17 2.07139 -0.00001 0.00000 -0.00001 -0.00001 2.07138 R18 2.06989 0.00001 0.00000 0.00001 0.00001 2.06990 R19 2.07412 0.00000 0.00000 0.00001 0.00001 2.07413 R20 2.06913 0.00000 0.00001 0.00000 0.00001 2.06913 R21 2.07365 0.00000 -0.00005 0.00006 0.00000 2.07365 R22 2.06882 0.00001 0.00004 -0.00003 0.00001 2.06883 A1 1.94496 -0.00001 -0.00001 -0.00006 -0.00007 1.94489 A2 1.94076 0.00000 0.00002 -0.00001 0.00001 1.94076 A3 1.94065 0.00002 0.00004 0.00003 0.00007 1.94073 A4 1.87990 0.00000 -0.00004 0.00004 0.00000 1.87990 A5 1.87958 0.00000 0.00001 -0.00001 0.00000 1.87958 A6 1.87487 -0.00001 -0.00002 0.00001 -0.00001 1.87486 A7 1.95422 -0.00002 -0.00004 -0.00007 -0.00011 1.95411 A8 1.90523 0.00002 0.00015 0.00002 0.00017 1.90540 A9 1.90290 0.00002 -0.00007 0.00016 0.00009 1.90299 A10 1.92092 -0.00001 -0.00004 -0.00004 -0.00008 1.92083 A11 1.92477 0.00000 -0.00001 -0.00005 -0.00006 1.92471 A12 1.85290 0.00000 0.00002 -0.00002 0.00000 1.85290 A13 2.06363 -0.00009 -0.00020 -0.00008 -0.00028 2.06335 A14 1.88721 -0.00032 0.00009 -0.00005 0.00005 1.88726 A15 1.87060 0.00036 -0.00013 -0.00003 -0.00016 1.87044 A16 1.90050 0.00005 0.00003 0.00018 0.00022 1.90071 A17 1.89355 0.00004 0.00020 -0.00009 0.00011 1.89366 A18 1.83516 -0.00001 0.00002 0.00008 0.00011 1.83527 A19 1.91923 0.00006 0.00012 -0.00004 0.00008 1.91930 A20 1.99972 0.00007 -0.00021 -0.00003 -0.00024 1.99947 A21 1.87059 0.00001 0.00008 0.00012 0.00020 1.87079 A22 1.95225 -0.00040 -0.00003 -0.00009 -0.00011 1.95214 A23 1.86073 -0.00002 0.00001 0.00011 0.00012 1.86085 A24 1.85294 0.00030 0.00005 -0.00005 0.00000 1.85294 A25 2.01409 -0.00002 -0.00010 0.00007 -0.00003 2.01406 A26 1.88742 0.00000 -0.00006 0.00002 -0.00005 1.88737 A27 1.89849 0.00000 0.00006 -0.00009 -0.00003 1.89847 A28 1.89617 0.00001 -0.00002 0.00004 0.00002 1.89618 A29 1.91227 0.00001 0.00009 -0.00004 0.00005 1.91232 A30 1.84813 0.00000 0.00005 -0.00002 0.00004 1.84817 A31 1.93439 -0.00001 -0.00009 0.00003 -0.00007 1.93432 A32 1.95824 0.00000 0.00011 -0.00012 0.00000 1.95823 A33 1.93900 0.00001 -0.00004 0.00009 0.00005 1.93905 A34 1.87304 0.00001 -0.00001 0.00003 0.00001 1.87305 A35 1.87722 0.00000 0.00003 -0.00002 0.00000 1.87722 A36 1.87843 0.00000 0.00000 0.00000 0.00000 1.87844 A37 1.93336 -0.00001 0.00011 -0.00014 -0.00003 1.93333 A38 1.95253 -0.00001 -0.00004 0.00002 -0.00003 1.95251 A39 1.95021 -0.00001 -0.00007 0.00000 -0.00007 1.95013 A40 1.87438 0.00001 0.00004 0.00005 0.00008 1.87446 A41 1.86967 0.00001 -0.00004 0.00011 0.00008 1.86974 A42 1.87979 0.00001 0.00000 -0.00002 -0.00002 1.87977 D1 -3.14150 0.00000 0.00054 -0.00067 -0.00013 3.14155 D2 -1.01006 -0.00001 0.00056 -0.00075 -0.00020 -1.01025 D3 1.00698 0.00001 0.00062 -0.00067 -0.00005 1.00693 D4 -1.04386 0.00000 0.00048 -0.00066 -0.00018 -1.04404 D5 1.08759 -0.00001 0.00050 -0.00075 -0.00024 1.08734 D6 3.10462 0.00001 0.00057 -0.00067 -0.00010 3.10452 D7 1.04452 0.00000 0.00050 -0.00064 -0.00014 1.04438 D8 -3.10722 -0.00001 0.00052 -0.00072 -0.00020 -3.10742 D9 -1.09019 0.00001 0.00059 -0.00064 -0.00005 -1.09024 D10 3.11208 0.00019 0.00037 -0.00019 0.00018 3.11226 D11 -1.00287 -0.00009 0.00034 -0.00003 0.00031 -1.00257 D12 0.96747 -0.00009 0.00035 0.00002 0.00037 0.96784 D13 0.98963 0.00018 0.00024 -0.00014 0.00010 0.98973 D14 -3.12533 -0.00010 0.00021 0.00001 0.00023 -3.12510 D15 -1.15499 -0.00010 0.00022 0.00007 0.00029 -1.15470 D16 -1.04892 0.00019 0.00024 -0.00006 0.00018 -1.04874 D17 1.11931 -0.00009 0.00022 0.00009 0.00031 1.11961 D18 3.08965 -0.00009 0.00023 0.00015 0.00037 3.09002 D19 -2.21636 -0.00045 0.00011 0.00018 0.00029 -2.21607 D20 0.00000 -0.00089 0.00000 0.00000 0.00000 0.00000 D21 2.05082 -0.00047 0.00000 0.00000 0.00000 2.05082 D22 1.90518 0.00002 0.00010 0.00014 0.00025 1.90542 D23 -2.16165 -0.00042 0.00000 -0.00004 -0.00004 -2.16169 D24 -0.11083 0.00000 -0.00001 -0.00004 -0.00004 -0.11087 D25 -0.08332 -0.00001 -0.00005 0.00000 -0.00005 -0.08336 D26 2.13304 -0.00045 -0.00015 -0.00018 -0.00033 2.13271 D27 -2.09932 -0.00003 -0.00016 -0.00018 -0.00034 -2.09966 D28 -2.98310 -0.00007 -0.00067 -0.00023 -0.00090 -2.98400 D29 -0.85613 -0.00007 -0.00082 -0.00011 -0.00093 -0.85705 D30 1.14338 -0.00007 -0.00076 -0.00016 -0.00092 1.14246 D31 1.05743 0.00010 -0.00046 -0.00008 -0.00055 1.05688 D32 -3.09879 0.00010 -0.00061 0.00003 -0.00058 -3.09936 D33 -1.09928 0.00010 -0.00055 -0.00002 -0.00057 -1.09985 D34 -0.96086 -0.00004 -0.00051 -0.00004 -0.00056 -0.96142 D35 1.16611 -0.00004 -0.00066 0.00007 -0.00059 1.16552 D36 -3.11757 -0.00004 -0.00060 0.00002 -0.00058 -3.11815 D37 3.03131 0.00015 0.00004 0.00028 0.00032 3.03162 D38 -1.16118 0.00016 0.00013 0.00025 0.00038 -1.16079 D39 0.94811 0.00015 0.00005 0.00023 0.00029 0.94839 D40 -1.05258 -0.00005 0.00000 0.00012 0.00012 -1.05246 D41 1.03813 -0.00005 0.00009 0.00009 0.00019 1.03831 D42 -3.13577 -0.00005 0.00002 0.00007 0.00009 -3.13568 D43 0.97046 -0.00010 0.00002 0.00018 0.00020 0.97066 D44 3.06116 -0.00010 0.00012 0.00015 0.00027 3.06143 D45 -1.11274 -0.00011 0.00004 0.00013 0.00017 -1.11257 D46 3.05022 0.00000 0.00003 -0.00003 -0.00001 3.05021 D47 -1.13944 0.00000 0.00002 -0.00006 -0.00004 -1.13947 D48 0.96419 0.00000 0.00008 -0.00008 0.00000 0.96419 D49 0.92795 0.00000 0.00020 -0.00014 0.00006 0.92801 D50 3.02148 0.00000 0.00019 -0.00016 0.00003 3.02151 D51 -1.15808 0.00001 0.00025 -0.00018 0.00007 -1.15801 D52 -1.08353 0.00000 0.00010 -0.00012 -0.00002 -1.08356 D53 1.01000 0.00000 0.00010 -0.00015 -0.00006 1.00994 D54 3.11362 0.00000 0.00015 -0.00017 -0.00002 3.11361 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001911 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-9.124571D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048880 0.054876 -0.047128 2 6 0 -0.029391 -0.066697 1.478958 3 6 0 1.363088 -0.047756 2.129285 4 6 0 1.452199 -0.123179 3.691891 5 6 0 2.310023 1.043396 4.228048 6 6 0 2.660008 0.971125 5.718555 7 1 0 3.343550 1.781128 5.998127 8 1 0 1.773766 1.057620 6.356416 9 1 0 3.153975 0.021915 5.962856 10 1 0 3.243623 1.075821 3.649117 11 1 0 1.791238 1.990909 4.016696 12 6 0 0.092690 -0.209663 4.406447 13 1 0 0.228303 -0.371338 5.480858 14 1 0 -0.492518 0.710534 4.284394 15 1 0 -0.511508 -1.040951 4.029032 16 1 0 1.989598 -1.050135 3.942597 17 1 0 1.952521 -0.868999 1.699135 18 1 0 1.864890 0.871928 1.795181 19 1 0 -0.641049 0.754216 1.875075 20 1 0 -0.557569 -0.993727 1.737652 21 1 0 -0.948349 0.040413 -0.501753 22 1 0 0.538429 0.990232 -0.346018 23 1 0 0.625540 -0.771211 -0.481846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532921 0.000000 3 C 2.544494 1.536971 0.000000 4 C 3.997659 2.663714 1.566962 0.000000 5 C 4.936301 3.776593 2.547961 1.544093 0.000000 6 C 6.395359 5.126805 3.950062 2.600706 1.532751 7 H 7.097880 5.934144 4.715399 3.538689 2.178441 8 H 6.707168 5.320250 4.388525 2.932130 2.194932 9 H 6.764807 5.499728 4.231832 2.841545 2.182943 10 H 4.991086 4.089934 2.666220 2.156069 1.099010 11 H 4.826873 3.740126 2.811012 2.165598 1.100722 12 C 4.461640 2.933519 2.612583 1.538289 2.553144 13 H 5.547295 4.021742 3.553235 2.181720 2.811505 14 H 4.414191 2.947718 2.943258 2.197285 2.822801 15 H 4.257928 2.772090 2.847733 2.193653 3.513566 16 H 4.572236 3.333614 2.164574 1.100408 2.137061 17 H 2.743507 2.149451 1.098590 2.185783 3.190684 18 H 2.712853 2.137596 1.099659 2.181299 2.479191 19 H 2.158690 1.097694 2.173556 2.907289 3.785358 20 H 2.157032 1.097852 2.176502 2.935315 4.309875 21 H 1.096065 2.186132 3.503266 4.834878 5.830436 22 H 1.097217 2.184046 2.807954 4.287117 4.905451 23 H 1.097241 2.184040 2.808089 4.303881 5.321032 6 7 8 9 10 6 C 0.000000 7 H 1.096127 0.000000 8 H 1.095342 1.765236 0.000000 9 H 1.097582 1.769750 1.769902 0.000000 10 H 2.152706 2.454647 3.080630 2.544041 0.000000 11 H 2.165883 2.525817 2.519053 3.085698 1.755541 12 C 3.115608 4.130954 2.869565 3.442020 3.486316 13 H 2.787812 3.821706 2.279688 2.991074 3.813358 14 H 3.473204 4.335720 3.090273 4.072879 3.807330 15 H 4.118429 5.167488 3.878555 4.278449 4.327363 16 H 2.772900 3.751592 3.211812 2.566420 2.485639 17 H 4.476867 5.238270 5.043222 4.518467 3.041661 18 H 4.004363 4.547289 4.565923 4.444523 2.319387 19 H 5.071131 5.825044 5.099589 5.625694 4.282678 20 H 5.482795 6.408603 5.565620 5.714844 4.731362 21 H 7.251117 7.981160 7.448430 7.656408 5.989526 22 H 6.424991 6.981575 6.815660 6.897870 4.825609 23 H 6.754241 7.476099 7.171114 6.968229 5.227881 11 12 13 14 15 11 H 0.000000 12 C 2.807042 0.000000 13 H 3.188534 1.094938 0.000000 14 H 2.631836 1.097327 1.766793 0.000000 15 H 3.807226 1.094777 1.761675 1.770105 0.000000 16 H 3.048408 2.125985 2.434989 3.062300 2.502616 17 H 3.684587 3.350110 4.185931 3.893161 3.395501 18 H 2.488508 3.336052 4.219993 3.432142 3.781067 19 H 3.468713 2.806293 3.876121 2.414288 2.806944 20 H 4.429333 2.856581 3.875119 3.065065 2.292329 21 H 5.632597 5.023617 6.111111 4.854281 4.678481 22 H 4.648027 4.921824 5.991872 4.752031 4.936510 23 H 5.406019 4.949209 5.989285 5.114945 4.659792 16 17 18 19 20 16 H 0.000000 17 H 2.251068 0.000000 18 H 2.884662 1.745776 0.000000 19 H 3.801399 3.064700 2.509975 0.000000 20 H 3.369425 2.513483 3.058151 1.755322 0.000000 21 H 5.438113 3.753130 3.725807 2.500652 2.497416 22 H 4.966005 3.104681 2.521553 2.525892 3.078796 23 H 4.638334 2.554822 3.069323 3.079976 2.524962 21 22 23 21 H 0.000000 22 H 1.771135 0.000000 23 H 1.770949 1.768818 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 -3.285770 -0.423964 -0.172428 2 6 0 -1.963059 0.350314 -0.144573 3 6 0 -0.806908 -0.506157 0.395846 4 6 0 0.624054 0.130055 0.450154 5 6 0 1.636231 -0.786249 -0.271031 6 6 0 3.109204 -0.394661 -0.108751 7 1 0 3.764435 -1.142663 -0.569902 8 1 0 3.335071 0.569545 -0.576794 9 1 0 3.384269 -0.322077 0.951323 10 1 0 1.501040 -1.809419 0.106687 11 1 0 1.380434 -0.823676 -1.340963 12 6 0 0.699242 1.579348 -0.059972 13 1 0 1.696538 1.998925 0.108088 14 1 0 0.492504 1.645328 -1.135627 15 1 0 -0.014957 2.228563 0.456726 16 1 0 0.926028 0.161495 1.507851 17 1 0 -1.080143 -0.854018 1.401449 18 1 0 -0.761171 -1.415764 -0.220412 19 1 0 -1.729569 0.701571 -1.158000 20 1 0 -2.088551 1.251419 0.469869 21 1 0 -4.103893 0.194579 -0.559000 22 1 0 -3.210926 -1.314374 -0.809180 23 1 0 -3.569072 -0.761552 0.832416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6591964 1.1098267 0.9953671 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9060177792 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= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000002 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075864. 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) = -276.388909639 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0105 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 -0.000014707 0.000001469 0.000007808 2 6 0.000030214 -0.001057651 -0.000049119 3 6 -0.000069041 0.001957693 0.000102281 4 6 0.000078077 -0.001913899 -0.000111051 5 6 0.000005080 0.000000921 -0.000000408 6 6 0.000009561 0.000002127 -0.000007360 7 1 0.000008540 0.000004013 -0.000011144 8 1 0.000013663 -0.000001355 -0.000001328 9 1 0.000014617 0.000004129 -0.000010264 10 1 0.000000267 0.000006696 -0.000009335 11 1 -0.000002546 0.000002208 -0.000001286 12 6 -0.000037928 0.001011259 0.000062211 13 1 0.000013492 -0.000006261 0.000001482 14 1 0.000008253 -0.000009757 0.000007096 15 1 0.000008852 -0.000007509 0.000005477 16 1 0.000007491 0.000002242 -0.000005996 17 1 -0.000004896 0.000004524 -0.000005289 18 1 -0.000008082 0.000003217 -0.000005352 19 1 -0.000008729 -0.000001364 0.000010910 20 1 -0.000000543 -0.000003461 0.000006944 21 1 -0.000017436 -0.000003139 0.000007953 22 1 -0.000020554 0.000000930 0.000005001 23 1 -0.000013645 0.000002967 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957693 RMS 0.000374604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892389 RMS 0.000142730 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 4 5 6 7 8 DE= -5.09D-08 DEPred=-9.12D-08 R= 5.58D-01 Trust test= 5.58D-01 RLast= 2.60D-03 DXMaxT set to 6.17D-01 ITU= 0 0 1 1 1 1 -1 0 Eigenvalues --- 0.00245 0.00302 0.00314 0.00374 0.00402 Eigenvalues --- 0.01307 0.03131 0.03367 0.03558 0.04624 Eigenvalues --- 0.04692 0.04733 0.04800 0.05308 0.05336 Eigenvalues --- 0.05396 0.05428 0.05477 0.05497 0.05554 Eigenvalues --- 0.08301 0.08857 0.09587 0.11667 0.12096 Eigenvalues --- 0.12606 0.15087 0.15885 0.15961 0.16000 Eigenvalues --- 0.16001 0.16011 0.16069 0.16182 0.16241 Eigenvalues --- 0.17776 0.18971 0.21863 0.22972 0.24880 Eigenvalues --- 0.28444 0.29046 0.29161 0.29182 0.30997 Eigenvalues --- 0.32168 0.33327 0.33541 0.33665 0.33678 Eigenvalues --- 0.33727 0.33803 0.33821 0.33974 0.33997 Eigenvalues --- 0.34014 0.34107 0.34114 0.34191 0.34305 Eigenvalues --- 0.34529 0.352421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.69033237D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01388 -0.01780 0.00352 0.00167 -0.00127 Iteration 1 RMS(Cart)= 0.00006894 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89680 0.00000 0.00000 -0.00001 -0.00001 2.89679 R2 2.07126 0.00000 0.00000 0.00000 0.00000 2.07127 R3 2.07344 0.00000 0.00000 -0.00001 -0.00001 2.07343 R4 2.07348 0.00000 0.00000 0.00000 0.00000 2.07349 R5 2.90445 0.00000 -0.00001 0.00001 0.00000 2.90446 R6 2.07434 0.00000 0.00000 0.00001 0.00001 2.07435 R7 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 R8 2.96113 -0.00001 0.00000 -0.00002 -0.00002 2.96111 R9 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 R10 2.07806 0.00000 0.00000 0.00000 0.00000 2.07806 R11 2.91791 0.00000 -0.00001 0.00001 0.00000 2.91791 R12 2.90694 0.00001 0.00000 0.00003 0.00002 2.90697 R13 2.07947 0.00000 0.00000 0.00000 0.00000 2.07947 R14 2.89648 0.00000 0.00000 0.00000 -0.00001 2.89647 R15 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 R16 2.08006 0.00000 0.00000 0.00000 0.00000 2.08007 R17 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R18 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R19 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R20 2.06913 0.00000 0.00000 -0.00001 -0.00001 2.06913 R21 2.07365 0.00000 0.00000 -0.00001 -0.00001 2.07364 R22 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 A1 1.94489 0.00000 0.00000 0.00002 0.00002 1.94490 A2 1.94076 0.00000 0.00000 -0.00001 -0.00001 1.94075 A3 1.94073 0.00000 0.00000 0.00000 0.00000 1.94073 A4 1.87990 0.00000 0.00000 0.00000 0.00000 1.87990 A5 1.87958 0.00000 0.00000 0.00000 0.00000 1.87957 A6 1.87486 0.00000 0.00000 0.00000 0.00000 1.87486 A7 1.95411 0.00000 0.00000 0.00000 0.00000 1.95412 A8 1.90540 0.00000 0.00001 -0.00001 0.00000 1.90540 A9 1.90299 0.00000 0.00000 0.00001 0.00001 1.90300 A10 1.92083 0.00000 0.00000 0.00000 0.00000 1.92083 A11 1.92471 0.00000 0.00000 -0.00001 -0.00002 1.92470 A12 1.85290 0.00000 0.00000 0.00001 0.00001 1.85291 A13 2.06335 -0.00001 -0.00001 -0.00003 -0.00004 2.06331 A14 1.88726 -0.00034 0.00001 -0.00003 -0.00002 1.88724 A15 1.87044 0.00035 -0.00001 0.00003 0.00002 1.87046 A16 1.90071 0.00001 0.00001 -0.00001 0.00000 1.90071 A17 1.89366 0.00000 0.00001 0.00003 0.00004 1.89371 A18 1.83527 0.00000 0.00000 0.00000 0.00000 1.83527 A19 1.91930 0.00002 0.00001 0.00002 0.00002 1.91933 A20 1.99947 0.00011 0.00000 0.00000 0.00000 1.99947 A21 1.87079 0.00000 0.00000 -0.00001 -0.00001 1.87078 A22 1.95214 -0.00039 0.00000 0.00001 0.00001 1.95215 A23 1.86085 -0.00001 0.00000 0.00000 0.00000 1.86084 A24 1.85294 0.00029 -0.00001 -0.00002 -0.00002 1.85292 A25 2.01406 0.00000 0.00000 0.00002 0.00002 2.01408 A26 1.88737 0.00000 -0.00001 0.00000 -0.00001 1.88737 A27 1.89847 0.00000 0.00000 -0.00001 0.00000 1.89846 A28 1.89618 0.00000 0.00000 -0.00001 0.00000 1.89618 A29 1.91232 0.00000 0.00000 -0.00001 -0.00001 1.91232 A30 1.84817 0.00000 0.00000 0.00000 0.00000 1.84817 A31 1.93432 0.00000 0.00000 -0.00002 -0.00002 1.93430 A32 1.95823 0.00000 0.00000 0.00001 0.00001 1.95825 A33 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A34 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A35 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A36 1.87844 0.00000 0.00000 0.00000 0.00000 1.87844 A37 1.93333 0.00000 0.00000 0.00001 0.00001 1.93334 A38 1.95251 0.00000 0.00000 -0.00003 -0.00003 1.95248 A39 1.95013 0.00000 -0.00001 0.00001 0.00000 1.95013 A40 1.87446 0.00000 0.00000 0.00001 0.00001 1.87447 A41 1.86974 0.00000 0.00000 0.00000 0.00001 1.86975 A42 1.87977 0.00000 0.00000 0.00000 0.00000 1.87977 D1 3.14155 0.00000 -0.00001 -0.00008 -0.00009 3.14146 D2 -1.01025 0.00000 -0.00001 -0.00009 -0.00010 -1.01035 D3 1.00693 0.00000 0.00000 -0.00008 -0.00008 1.00685 D4 -1.04404 0.00000 -0.00001 -0.00008 -0.00009 -1.04413 D5 1.08734 0.00000 -0.00001 -0.00009 -0.00009 1.08725 D6 3.10452 0.00000 0.00000 -0.00008 -0.00008 3.10445 D7 1.04438 0.00000 -0.00001 -0.00009 -0.00010 1.04428 D8 -3.10742 0.00000 -0.00001 -0.00010 -0.00010 -3.10753 D9 -1.09024 0.00000 0.00000 -0.00009 -0.00009 -1.09033 D10 3.11226 0.00019 -0.00008 0.00005 -0.00003 3.11223 D11 -1.00257 -0.00010 -0.00007 -0.00001 -0.00008 -1.00264 D12 0.96784 -0.00009 -0.00007 0.00000 -0.00007 0.96776 D13 0.98973 0.00019 -0.00008 0.00006 -0.00003 0.98970 D14 -3.12510 -0.00010 -0.00008 0.00000 -0.00008 -3.12518 D15 -1.15470 -0.00009 -0.00008 0.00001 -0.00007 -1.15477 D16 -1.04874 0.00019 -0.00008 0.00006 -0.00003 -1.04877 D17 1.11961 -0.00010 -0.00008 0.00000 -0.00008 1.11954 D18 3.09002 -0.00009 -0.00008 0.00001 -0.00007 3.08995 D19 -2.21607 -0.00047 -0.00001 -0.00003 -0.00003 -2.21611 D20 0.00000 -0.00089 0.00000 0.00000 0.00000 0.00000 D21 2.05082 -0.00047 -0.00001 -0.00003 -0.00004 2.05078 D22 1.90542 0.00000 -0.00001 0.00004 0.00003 1.90545 D23 -2.16169 -0.00043 0.00000 0.00007 0.00006 -2.16163 D24 -0.11087 0.00000 -0.00001 0.00004 0.00002 -0.11085 D25 -0.08336 -0.00001 -0.00002 0.00002 0.00000 -0.08336 D26 2.13271 -0.00043 -0.00001 0.00005 0.00004 2.13274 D27 -2.09966 0.00000 -0.00002 0.00002 0.00000 -2.09966 D28 -2.98400 -0.00005 -0.00003 -0.00001 -0.00003 -2.98403 D29 -0.85705 -0.00005 -0.00003 0.00000 -0.00003 -0.85709 D30 1.14246 -0.00005 -0.00003 -0.00001 -0.00004 1.14242 D31 1.05688 0.00009 -0.00003 -0.00003 -0.00006 1.05682 D32 -3.09936 0.00009 -0.00003 -0.00002 -0.00006 -3.09942 D33 -1.09985 0.00009 -0.00003 -0.00003 -0.00006 -1.09991 D34 -0.96142 -0.00004 -0.00002 -0.00001 -0.00003 -0.96145 D35 1.16552 -0.00004 -0.00002 -0.00001 -0.00003 1.16549 D36 -3.11815 -0.00004 -0.00002 -0.00001 -0.00004 -3.11819 D37 3.03162 0.00016 -0.00003 -0.00002 -0.00005 3.03157 D38 -1.16079 0.00016 -0.00002 -0.00003 -0.00005 -1.16084 D39 0.94839 0.00016 -0.00003 -0.00004 -0.00007 0.94833 D40 -1.05246 -0.00006 -0.00002 0.00001 -0.00001 -1.05247 D41 1.03831 -0.00006 -0.00002 0.00001 -0.00001 1.03830 D42 -3.13568 -0.00006 -0.00002 -0.00001 -0.00002 -3.13571 D43 0.97066 -0.00010 -0.00003 0.00000 -0.00002 0.97064 D44 3.06143 -0.00010 -0.00002 0.00000 -0.00002 3.06141 D45 -1.11257 -0.00010 -0.00003 -0.00001 -0.00004 -1.11261 D46 3.05021 0.00000 0.00000 -0.00006 -0.00007 3.05015 D47 -1.13947 0.00000 0.00000 -0.00007 -0.00007 -1.13954 D48 0.96419 0.00000 0.00000 -0.00005 -0.00006 0.96414 D49 0.92801 0.00000 0.00000 -0.00007 -0.00007 0.92794 D50 3.02151 0.00000 0.00000 -0.00007 -0.00007 3.02144 D51 -1.15801 0.00000 0.00000 -0.00006 -0.00006 -1.15807 D52 -1.08356 0.00000 0.00000 -0.00006 -0.00006 -1.08362 D53 1.00994 0.00000 0.00000 -0.00006 -0.00007 1.00988 D54 3.11361 0.00000 0.00000 -0.00005 -0.00005 3.11356 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.410922D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.567 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5441 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5383 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1004 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5328 -DE/DX = 0.0 ! ! R15 R(5,10) 1.099 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1007 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0976 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.4339 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.1975 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.1955 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.7101 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.6919 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4214 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9624 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.1714 -DE/DX = 0.0 ! ! A9 A(1,2,20) 109.0334 -DE/DX = 0.0 ! ! A10 A(3,2,19) 110.0555 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.278 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.1633 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2211 -DE/DX = 0.0 ! ! A14 A(2,3,17) 108.1322 -DE/DX = -0.0003 ! ! A15 A(2,3,18) 107.1682 -DE/DX = 0.0004 ! ! A16 A(4,3,17) 108.9029 -DE/DX = 0.0 ! ! A17 A(4,3,18) 108.4988 -DE/DX = 0.0 ! ! A18 A(17,3,18) 105.1531 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9679 -DE/DX = 0.0 ! ! A20 A(3,4,12) 114.5614 -DE/DX = 0.0001 ! ! A21 A(3,4,16) 107.1884 -DE/DX = 0.0 ! ! A22 A(5,4,12) 111.8493 -DE/DX = -0.0004 ! ! A23 A(5,4,16) 106.6186 -DE/DX = 0.0 ! ! A24 A(12,4,16) 106.1658 -DE/DX = 0.0003 ! ! A25 A(4,5,6) 115.3972 -DE/DX = 0.0 ! ! A26 A(4,5,10) 108.1385 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.7741 -DE/DX = 0.0 ! ! A28 A(6,5,10) 108.6434 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.5681 -DE/DX = 0.0 ! ! A30 A(10,5,11) 105.8925 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.8285 -DE/DX = 0.0 ! ! A32 A(5,6,8) 112.1986 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.0994 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.3179 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.557 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.6264 -DE/DX = 0.0 ! ! A37 A(4,12,13) 110.7718 -DE/DX = 0.0 ! ! A38 A(4,12,14) 111.8705 -DE/DX = 0.0 ! ! A39 A(4,12,15) 111.7343 -DE/DX = 0.0 ! ! A40 A(13,12,14) 107.3986 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.1283 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.7029 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 179.9977 -DE/DX = 0.0 ! ! D2 D(21,1,2,19) -57.8832 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 57.6928 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -59.8189 -DE/DX = 0.0 ! ! D5 D(22,1,2,19) 62.3002 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 177.8762 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 59.8388 -DE/DX = 0.0 ! ! D8 D(23,1,2,19) -178.0421 -DE/DX = 0.0 ! ! D9 D(23,1,2,20) -62.4662 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.3195 -DE/DX = 0.0002 ! ! D11 D(1,2,3,17) -57.4428 -DE/DX = -0.0001 ! ! D12 D(1,2,3,18) 55.453 -DE/DX = -0.0001 ! ! D13 D(19,2,3,4) 56.7072 -DE/DX = 0.0002 ! ! D14 D(19,2,3,17) -179.0551 -DE/DX = -0.0001 ! ! D15 D(19,2,3,18) -66.1593 -DE/DX = -0.0001 ! ! D16 D(20,2,3,4) -60.0885 -DE/DX = 0.0002 ! ! D17 D(20,2,3,17) 64.1492 -DE/DX = -0.0001 ! ! D18 D(20,2,3,18) 177.045 -DE/DX = -0.0001 ! ! D19 D(2,3,4,5) -126.9716 -DE/DX = -0.0005 ! ! D20 D(2,3,4,12) -0.0001 -DE/DX = -0.0009 ! ! D21 D(2,3,4,16) 117.503 -DE/DX = -0.0005 ! ! D22 D(17,3,4,5) 109.1727 -DE/DX = 0.0 ! ! D23 D(17,3,4,12) -123.8558 -DE/DX = -0.0004 ! ! D24 D(17,3,4,16) -6.3526 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) -4.7764 -DE/DX = 0.0 ! ! D26 D(18,3,4,12) 122.1952 -DE/DX = -0.0004 ! ! D27 D(18,3,4,16) -120.3017 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -170.9703 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -49.1056 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 65.4579 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 60.5549 -DE/DX = 0.0001 ! ! D32 D(12,4,5,10) -177.5804 -DE/DX = 0.0001 ! ! D33 D(12,4,5,11) -63.0169 -DE/DX = 0.0001 ! ! D34 D(16,4,5,6) -55.0853 -DE/DX = 0.0 ! ! D35 D(16,4,5,10) 66.7794 -DE/DX = 0.0 ! ! D36 D(16,4,5,11) -178.6571 -DE/DX = 0.0 ! ! D37 D(3,4,12,13) 173.6992 -DE/DX = 0.0002 ! ! D38 D(3,4,12,14) -66.5085 -DE/DX = 0.0002 ! ! D39 D(3,4,12,15) 54.339 -DE/DX = 0.0002 ! ! D40 D(5,4,12,13) -60.3012 -DE/DX = -0.0001 ! ! D41 D(5,4,12,14) 59.4911 -DE/DX = -0.0001 ! ! D42 D(5,4,12,15) -179.6614 -DE/DX = -0.0001 ! ! D43 D(16,4,12,13) 55.6148 -DE/DX = -0.0001 ! ! D44 D(16,4,12,14) 175.4071 -DE/DX = -0.0001 ! ! D45 D(16,4,12,15) -63.7454 -DE/DX = -0.0001 ! ! D46 D(4,5,6,7) 174.7643 -DE/DX = 0.0 ! ! D47 D(4,5,6,8) -65.2871 -DE/DX = 0.0 ! ! D48 D(4,5,6,9) 55.2441 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 53.1711 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) 173.1197 -DE/DX = 0.0 ! ! D51 D(10,5,6,9) -66.3491 -DE/DX = 0.0 ! ! D52 D(11,5,6,7) -62.0832 -DE/DX = 0.0 ! ! D53 D(11,5,6,8) 57.8655 -DE/DX = 0.0 ! ! D54 D(11,5,6,9) 178.3966 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048880 0.054876 -0.047128 2 6 0 -0.029391 -0.066697 1.478958 3 6 0 1.363088 -0.047756 2.129285 4 6 0 1.452199 -0.123179 3.691891 5 6 0 2.310023 1.043396 4.228048 6 6 0 2.660008 0.971125 5.718555 7 1 0 3.343550 1.781128 5.998127 8 1 0 1.773766 1.057620 6.356416 9 1 0 3.153975 0.021915 5.962856 10 1 0 3.243623 1.075821 3.649117 11 1 0 1.791238 1.990909 4.016696 12 6 0 0.092690 -0.209663 4.406447 13 1 0 0.228303 -0.371338 5.480858 14 1 0 -0.492518 0.710534 4.284394 15 1 0 -0.511508 -1.040951 4.029032 16 1 0 1.989598 -1.050135 3.942597 17 1 0 1.952521 -0.868999 1.699135 18 1 0 1.864890 0.871928 1.795181 19 1 0 -0.641049 0.754216 1.875075 20 1 0 -0.557569 -0.993727 1.737652 21 1 0 -0.948349 0.040413 -0.501753 22 1 0 0.538429 0.990232 -0.346018 23 1 0 0.625540 -0.771211 -0.481846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532921 0.000000 3 C 2.544494 1.536971 0.000000 4 C 3.997659 2.663714 1.566962 0.000000 5 C 4.936301 3.776593 2.547961 1.544093 0.000000 6 C 6.395359 5.126805 3.950062 2.600706 1.532751 7 H 7.097880 5.934144 4.715399 3.538689 2.178441 8 H 6.707168 5.320250 4.388525 2.932130 2.194932 9 H 6.764807 5.499728 4.231832 2.841545 2.182943 10 H 4.991086 4.089934 2.666220 2.156069 1.099010 11 H 4.826873 3.740126 2.811012 2.165598 1.100722 12 C 4.461640 2.933519 2.612583 1.538289 2.553144 13 H 5.547295 4.021742 3.553235 2.181720 2.811505 14 H 4.414191 2.947718 2.943258 2.197285 2.822801 15 H 4.257928 2.772090 2.847733 2.193653 3.513566 16 H 4.572236 3.333614 2.164574 1.100408 2.137061 17 H 2.743507 2.149451 1.098590 2.185783 3.190684 18 H 2.712853 2.137596 1.099659 2.181299 2.479191 19 H 2.158690 1.097694 2.173556 2.907289 3.785358 20 H 2.157032 1.097852 2.176502 2.935315 4.309875 21 H 1.096065 2.186132 3.503266 4.834878 5.830436 22 H 1.097217 2.184046 2.807954 4.287117 4.905451 23 H 1.097241 2.184040 2.808089 4.303881 5.321032 6 7 8 9 10 6 C 0.000000 7 H 1.096127 0.000000 8 H 1.095342 1.765236 0.000000 9 H 1.097582 1.769750 1.769902 0.000000 10 H 2.152706 2.454647 3.080630 2.544041 0.000000 11 H 2.165883 2.525817 2.519053 3.085698 1.755541 12 C 3.115608 4.130954 2.869565 3.442020 3.486316 13 H 2.787812 3.821706 2.279688 2.991074 3.813358 14 H 3.473204 4.335720 3.090273 4.072879 3.807330 15 H 4.118429 5.167488 3.878555 4.278449 4.327363 16 H 2.772900 3.751592 3.211812 2.566420 2.485639 17 H 4.476867 5.238270 5.043222 4.518467 3.041661 18 H 4.004363 4.547289 4.565923 4.444523 2.319387 19 H 5.071131 5.825044 5.099589 5.625694 4.282678 20 H 5.482795 6.408603 5.565620 5.714844 4.731362 21 H 7.251117 7.981160 7.448430 7.656408 5.989526 22 H 6.424991 6.981575 6.815660 6.897870 4.825609 23 H 6.754241 7.476099 7.171114 6.968229 5.227881 11 12 13 14 15 11 H 0.000000 12 C 2.807042 0.000000 13 H 3.188534 1.094938 0.000000 14 H 2.631836 1.097327 1.766793 0.000000 15 H 3.807226 1.094777 1.761675 1.770105 0.000000 16 H 3.048408 2.125985 2.434989 3.062300 2.502616 17 H 3.684587 3.350110 4.185931 3.893161 3.395501 18 H 2.488508 3.336052 4.219993 3.432142 3.781067 19 H 3.468713 2.806293 3.876121 2.414288 2.806944 20 H 4.429333 2.856581 3.875119 3.065065 2.292329 21 H 5.632597 5.023617 6.111111 4.854281 4.678481 22 H 4.648027 4.921824 5.991872 4.752031 4.936510 23 H 5.406019 4.949209 5.989285 5.114945 4.659792 16 17 18 19 20 16 H 0.000000 17 H 2.251068 0.000000 18 H 2.884662 1.745776 0.000000 19 H 3.801399 3.064700 2.509975 0.000000 20 H 3.369425 2.513483 3.058151 1.755322 0.000000 21 H 5.438113 3.753130 3.725807 2.500652 2.497416 22 H 4.966005 3.104681 2.521553 2.525892 3.078796 23 H 4.638334 2.554822 3.069323 3.079976 2.524962 21 22 23 21 H 0.000000 22 H 1.771135 0.000000 23 H 1.770949 1.768818 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 -3.285770 -0.423964 -0.172428 2 6 0 -1.963059 0.350314 -0.144573 3 6 0 -0.806908 -0.506157 0.395846 4 6 0 0.624054 0.130055 0.450154 5 6 0 1.636231 -0.786249 -0.271031 6 6 0 3.109204 -0.394661 -0.108751 7 1 0 3.764435 -1.142663 -0.569902 8 1 0 3.335071 0.569545 -0.576794 9 1 0 3.384269 -0.322077 0.951323 10 1 0 1.501040 -1.809419 0.106687 11 1 0 1.380434 -0.823676 -1.340963 12 6 0 0.699242 1.579348 -0.059972 13 1 0 1.696538 1.998925 0.108088 14 1 0 0.492504 1.645328 -1.135627 15 1 0 -0.014957 2.228563 0.456726 16 1 0 0.926028 0.161495 1.507851 17 1 0 -1.080143 -0.854018 1.401449 18 1 0 -0.761171 -1.415764 -0.220412 19 1 0 -1.729569 0.701571 -1.158000 20 1 0 -2.088551 1.251419 0.469869 21 1 0 -4.103893 0.194579 -0.559000 22 1 0 -3.210926 -1.314374 -0.809180 23 1 0 -3.569072 -0.761552 0.832416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6591964 1.1098267 0.9953671 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18183 -10.17533 -10.17454 -10.17224 -10.16975 Alpha occ. eigenvalues -- -10.16927 -10.16683 -0.80644 -0.76313 -0.71553 Alpha occ. eigenvalues -- -0.67211 -0.62801 -0.58083 -0.54216 -0.46462 Alpha occ. eigenvalues -- -0.44472 -0.44358 -0.41524 -0.40774 -0.38311 Alpha occ. eigenvalues -- -0.37856 -0.36821 -0.35696 -0.35126 -0.33038 Alpha occ. eigenvalues -- -0.33001 -0.30899 -0.30091 -0.29631 Alpha virt. eigenvalues -- 0.08427 0.10586 0.11975 0.12779 0.13887 Alpha virt. eigenvalues -- 0.14229 0.15608 0.16067 0.16976 0.17605 Alpha virt. eigenvalues -- 0.18674 0.19396 0.20953 0.21028 0.21907 Alpha virt. eigenvalues -- 0.21961 0.23163 0.23838 0.26567 0.27745 Alpha virt. eigenvalues -- 0.30098 0.32711 0.50496 0.50844 0.51980 Alpha virt. eigenvalues -- 0.53577 0.54208 0.55896 0.57465 0.60930 Alpha virt. eigenvalues -- 0.63157 0.63764 0.65123 0.66491 0.69752 Alpha virt. eigenvalues -- 0.72646 0.73988 0.74785 0.82600 0.84073 Alpha virt. eigenvalues -- 0.84518 0.85764 0.88315 0.88511 0.88926 Alpha virt. eigenvalues -- 0.89806 0.90672 0.91068 0.92068 0.92894 Alpha virt. eigenvalues -- 0.94676 0.95370 0.95986 0.96843 0.98409 Alpha virt. eigenvalues -- 1.00158 1.01107 1.04187 1.06487 1.10993 Alpha virt. eigenvalues -- 1.24022 1.36206 1.39312 1.43013 1.43458 Alpha virt. eigenvalues -- 1.52807 1.55521 1.59680 1.66248 1.74058 Alpha virt. eigenvalues -- 1.76984 1.79376 1.82959 1.89224 1.90957 Alpha virt. eigenvalues -- 1.92473 1.94881 1.96845 1.99277 2.01403 Alpha virt. eigenvalues -- 2.04563 2.06040 2.10633 2.14168 2.15128 Alpha virt. eigenvalues -- 2.23106 2.27168 2.29669 2.30804 2.32609 Alpha virt. eigenvalues -- 2.35802 2.36181 2.38826 2.45621 2.48386 Alpha virt. eigenvalues -- 2.55795 2.58838 2.65667 2.67678 2.79765 Alpha virt. eigenvalues -- 2.81722 4.10432 4.18413 4.26763 4.32025 Alpha virt. eigenvalues -- 4.40094 4.48908 4.65710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.073043 0.370512 -0.043374 0.003870 -0.000062 0.000001 2 C 0.370512 4.951280 0.386580 -0.030726 0.001322 -0.000086 3 C -0.043374 0.386580 5.040512 0.359902 -0.034343 0.004333 4 C 0.003870 -0.030726 0.359902 4.860493 0.395567 -0.040920 5 C -0.000062 0.001322 -0.034343 0.395567 4.995339 0.365882 6 C 0.000001 -0.000086 0.004333 -0.040920 0.365882 5.081636 7 H 0.000000 0.000001 -0.000113 0.004011 -0.026896 0.371192 8 H 0.000000 0.000005 0.000001 -0.005046 -0.032178 0.377505 9 H 0.000000 -0.000002 0.000020 -0.004139 -0.036569 0.376515 10 H 0.000002 0.000068 -0.005499 -0.037978 0.373750 -0.040307 11 H -0.000035 0.000203 -0.004546 -0.039450 0.369244 -0.039934 12 C 0.000361 -0.010398 -0.047151 0.387433 -0.051614 -0.003786 13 H -0.000007 0.000343 0.004781 -0.029176 -0.005434 0.002407 14 H -0.000054 0.000516 -0.004045 -0.034762 -0.005526 -0.000414 15 H -0.000026 0.001001 -0.005042 -0.028009 0.005003 0.000078 16 H -0.000121 0.002266 -0.041393 0.376130 -0.050029 -0.005412 17 H -0.003556 -0.040749 0.366024 -0.028401 0.002199 -0.000224 18 H -0.003722 -0.043290 0.375380 -0.047898 -0.009242 0.000465 19 H -0.039390 0.379696 -0.039967 -0.003419 0.000150 -0.000021 20 H -0.038817 0.376825 -0.037344 -0.003451 0.000008 0.000005 21 H 0.371273 -0.027954 0.004142 -0.000125 0.000001 0.000000 22 H 0.376659 -0.034599 -0.004693 -0.000028 -0.000008 0.000000 23 H 0.376742 -0.034743 -0.004337 -0.000037 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000002 -0.000035 0.000361 2 C 0.000001 0.000005 -0.000002 0.000068 0.000203 -0.010398 3 C -0.000113 0.000001 0.000020 -0.005499 -0.004546 -0.047151 4 C 0.004011 -0.005046 -0.004139 -0.037978 -0.039450 0.387433 5 C -0.026896 -0.032178 -0.036569 0.373750 0.369244 -0.051614 6 C 0.371192 0.377505 0.376515 -0.040307 -0.039934 -0.003786 7 H 0.579233 -0.031453 -0.031307 -0.003899 -0.002054 0.000118 8 H -0.031453 0.572846 -0.032905 0.005110 -0.004712 0.002257 9 H -0.031307 -0.032905 0.580428 -0.003759 0.005331 -0.000725 10 H -0.003899 0.005110 -0.003759 0.615738 -0.039294 0.005656 11 H -0.002054 -0.004712 0.005331 -0.039294 0.618303 -0.007431 12 C 0.000118 0.002257 -0.000725 0.005656 -0.007431 5.107394 13 H -0.000071 0.002460 0.000568 -0.000039 -0.000079 0.370064 14 H -0.000027 0.000363 0.000103 -0.000003 0.005781 0.372701 15 H 0.000000 -0.000104 -0.000030 -0.000175 -0.000040 0.370561 16 H -0.000034 -0.000218 0.006156 -0.004061 0.006800 -0.050543 17 H 0.000004 -0.000001 -0.000002 0.001079 -0.000058 0.003611 18 H -0.000019 0.000002 0.000028 0.003070 0.004304 0.002612 19 H 0.000000 -0.000001 0.000000 0.000022 0.000180 0.001916 20 H 0.000000 -0.000001 0.000000 -0.000006 0.000013 -0.000639 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 22 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000010 13 14 15 16 17 18 1 C -0.000007 -0.000054 -0.000026 -0.000121 -0.003556 -0.003722 2 C 0.000343 0.000516 0.001001 0.002266 -0.040749 -0.043290 3 C 0.004781 -0.004045 -0.005042 -0.041393 0.366024 0.375380 4 C -0.029176 -0.034762 -0.028009 0.376130 -0.028401 -0.047898 5 C -0.005434 -0.005526 0.005003 -0.050029 0.002199 -0.009242 6 C 0.002407 -0.000414 0.000078 -0.005412 -0.000224 0.000465 7 H -0.000071 -0.000027 0.000000 -0.000034 0.000004 -0.000019 8 H 0.002460 0.000363 -0.000104 -0.000218 -0.000001 0.000002 9 H 0.000568 0.000103 -0.000030 0.006156 -0.000002 0.000028 10 H -0.000039 -0.000003 -0.000175 -0.004061 0.001079 0.003070 11 H -0.000079 0.005781 -0.000040 0.006800 -0.000058 0.004304 12 C 0.370064 0.372701 0.370561 -0.050543 0.003611 0.002612 13 H 0.579706 -0.032797 -0.031179 -0.004286 -0.000138 -0.000125 14 H -0.032797 0.583941 -0.032577 0.006088 -0.000091 0.000503 15 H -0.031179 -0.032577 0.578266 -0.002978 0.000277 -0.000074 16 H -0.004286 0.006088 -0.002978 0.649771 -0.010963 0.005130 17 H -0.000138 -0.000091 0.000277 -0.010963 0.617163 -0.039683 18 H -0.000125 0.000503 -0.000074 0.005130 -0.039683 0.616370 19 H -0.000016 0.001392 -0.000090 -0.000063 0.005990 -0.005297 20 H -0.000037 0.000202 0.002912 0.000498 -0.005894 0.006022 21 H 0.000000 0.000003 0.000005 0.000003 -0.000038 0.000008 22 H 0.000000 0.000002 0.000001 0.000001 -0.000494 0.005998 23 H 0.000000 -0.000001 -0.000001 -0.000009 0.005606 -0.000526 19 20 21 22 23 1 C -0.039390 -0.038817 0.371273 0.376659 0.376742 2 C 0.379696 0.376825 -0.027954 -0.034599 -0.034743 3 C -0.039967 -0.037344 0.004142 -0.004693 -0.004337 4 C -0.003419 -0.003451 -0.000125 -0.000028 -0.000037 5 C 0.000150 0.000008 0.000001 -0.000008 -0.000001 6 C -0.000021 0.000005 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000001 -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000022 -0.000006 0.000000 -0.000001 0.000001 11 H 0.000180 0.000013 0.000000 0.000001 0.000000 12 C 0.001916 -0.000639 0.000007 0.000000 0.000010 13 H -0.000016 -0.000037 0.000000 0.000000 0.000000 14 H 0.001392 0.000202 0.000003 0.000002 -0.000001 15 H -0.000090 0.002912 0.000005 0.000001 -0.000001 16 H -0.000063 0.000498 0.000003 0.000001 -0.000009 17 H 0.005990 -0.005894 -0.000038 -0.000494 0.005606 18 H -0.005297 0.006022 0.000008 0.005998 -0.000526 19 H 0.608633 -0.041223 -0.002489 -0.004593 0.005240 20 H -0.041223 0.610532 -0.002468 0.005254 -0.004633 21 H -0.002489 -0.002468 0.579808 -0.031327 -0.031352 22 H -0.004593 0.005254 -0.031327 0.579782 -0.032915 23 H 0.005240 -0.004633 -0.031352 -0.032915 0.580314 Mulliken charges: 1 1 C -0.443298 2 C -0.248072 3 C -0.269828 4 C -0.053842 5 C -0.256562 6 C -0.448914 7 H 0.141314 8 H 0.146068 9 H 0.140289 10 H 0.130523 11 H 0.127474 12 C -0.452415 13 H 0.143055 14 H 0.138702 15 H 0.142219 16 H 0.117270 17 H 0.128340 18 H 0.129982 19 H 0.133349 20 H 0.132240 21 H 0.140502 22 H 0.140962 23 H 0.140641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021192 2 C 0.017517 3 C -0.011505 4 C 0.063428 5 C 0.001435 6 C -0.021244 12 C -0.028439 Electronic spatial extent (au): = 1278.9194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0021 Y= 0.0061 Z= 0.0494 Tot= 0.0498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9355 YY= -48.3619 ZZ= -47.5280 XY= -0.3307 XZ= -0.0509 YZ= 0.1015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6603 YY= -0.0868 ZZ= 0.7471 XY= -0.3307 XZ= -0.0509 YZ= 0.1015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4191 YYY= -0.9062 ZZZ= 0.4638 XYY= 0.2879 XXY= 1.4390 XXZ= 0.1697 XZZ= -0.3876 YZZ= -0.0972 YYZ= 0.1361 XYZ= -0.0181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1392.2666 YYYY= -286.6643 ZZZZ= -119.1669 XXXY= -8.3267 XXXZ= -0.9373 YYYX= -2.2161 YYYZ= 2.5835 ZZZX= 0.0769 ZZZY= -1.3162 XXYY= -272.8071 XXZZ= -245.6444 YYZZ= -67.1234 XXYZ= -0.0675 YYXZ= -0.5948 ZZXY= 0.1974 N-N= 3.219060177792D+02 E-N=-1.281529846901D+03 KE= 2.735289326019D+02 B after Tr= 0.007060 0.019829 -0.000134 Rot= 0.999997 -0.001815 -0.000418 -0.001657 Ang= -0.29 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 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 C,4,B11,3,A10,2,D9,0 H,12,B12,4,A11,3,D10,0 H,12,B13,4,A12,3,D11,0 H,12,B14,4,A13,3,D12,0 H,4,B15,3,A14,2,D13,0 H,3,B16,2,A15,1,D14,0 H,3,B17,2,A16,1,D15,0 H,2,B18,1,A17,3,D16,0 H,2,B19,1,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.5329209 B2=1.53697103 B3=1.56696167 B4=1.54409336 B5=1.53275072 B6=1.09612671 B7=1.09534158 B8=1.09758238 B9=1.09901016 B10=1.10072197 B11=1.53828883 B12=1.09493761 B13=1.0973275 B14=1.09477733 B15=1.10040832 B16=1.09859043 B17=1.09965949 B18=1.09769409 B19=1.09785173 B20=1.09606499 B21=1.09721655 B22=1.09724078 A1=111.96242769 A2=118.22110467 A3=109.96793627 A4=115.39723897 A5=110.82852192 A6=112.19859724 A7=111.09940479 A8=108.13846575 A9=108.7741196 A10=114.56143722 A11=110.7717674 A12=111.87052395 A13=111.73430102 A14=107.18843855 A15=108.13223051 A16=107.16817786 A17=109.17136032 A18=109.03337987 A19=111.43389334 A20=111.19746362 A21=111.19548045 D1=178.3194625 D2=-126.97162933 D3=-170.97033123 D4=174.76430882 D5=-65.28706113 D6=55.24405621 D7=-49.10562724 D8=65.45787429 D9=-0.00012035 D10=173.69918926 D11=-66.50852863 D12=54.3390147 D13=117.50304494 D14=-57.44283653 D15=55.45299753 D16=122.11912705 D17=-122.3049165 D18=179.997675 D19=-59.81890686 D20=59.83875054 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C7H16\BESSELMAN\20-May-2019\ 0\\#N B3LYP/6-31G(d) OPT(AddRedundant) FREQ Geom=Connectivity\\C7H16 ( R)-3-methylhexane conformer 3\\0,1\C,0.0506809267,0.0473648795,-0.0472 046373\C,-0.0275897624,-0.0742083135,1.4788819064\C,1.36488898,-0.0552 673469,2.1292080854\C,1.4540003211,-0.1306904557,3.6918146939\C,2.3118 241557,1.0358850634,4.2279715074\C,2.6618096258,0.9636142474,5.7184787 577\H,3.3453514001,1.7736169285,5.9980499822\H,1.7755673575,1.05010852 41,6.3563396759\H,3.1557765889,0.0144036034,5.9627795513\H,3.245424836 ,1.068309768,3.6490399599\H,1.7930391456,1.9833982322,4.0166193041\C,0 .0944917607,-0.2171739147,4.4063702169\H,0.2301046951,-0.3788492535,5. 4807810281\H,-0.4907164783,0.7030227874,4.2843170196\H,-0.5097061657,- 1.0484622926,4.0289554523\H,1.9913997058,-1.0576462993,3.9425201746\H, 1.9543223272,-0.876510418,1.6990580128\H,1.8666915898,0.8644171908,1.7 951040954\H,-0.6392479575,0.7467046447,1.874998669\H,-0.5557681482,-1. 0012377092,1.7375757842\H,-0.9465481346,0.0329019429,-0.5018291847\H,0 .540230395,0.9827205344,-0.3460946956\H,0.6273416657,-0.778722299,-0.4 819225914\\Version=EM64L-G09RevD.01\State=1-A\HF=-276.3889096\RMSD=4.3 40e-09\RMSF=3.746e-04\Dipole=0.0064851,-0.0184677,0.0011482\Quadrupole =0.0708657,0.5306491,-0.6015148,-0.1362258,-0.0267579,0.03092\PG=C01 [ X(C7H16)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 9 minutes 34.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 20:26:31 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379074/Gau-31047.chk" ------------------------------------ C7H16 (R)-3-methylhexane conformer 3 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0488795872,0.0548759758,-0.0471280956 C,0,-0.0293911019,-0.0666972173,1.4789584481 C,0,1.3630876405,-0.0477562506,2.1292846271 C,0,1.4521989816,-0.1231793595,3.6918912356 C,0,2.3100228162,1.0433961596,4.2280480491 C,0,2.6600082863,0.9711253437,5.7185552994 H,0,3.3435500606,1.7811280247,5.9981265239 H,0,1.7737660179,1.0576196203,6.3564162176 H,0,3.1539752494,0.0219146996,5.962856093 H,0,3.2436234965,1.0758208642,3.6491165017 H,0,1.7912378061,1.9909093284,4.0166958459 C,0,0.0926904212,-0.2096628185,4.4064467586 H,0,0.2283033555,-0.3713381573,5.4808575698 H,0,-0.4925178178,0.7105338836,4.2843935613 H,0,-0.5115075052,-1.0409511963,4.0290319941 H,0,1.9895983663,-1.0501352031,3.9425967163 H,0,1.9525209876,-0.8689993217,1.6991345546 H,0,1.8648902503,0.871928287,1.7951806372 H,0,-0.641049297,0.7542157409,1.8750752108 H,0,-0.5575694878,-0.993726613,1.7376523259 H,0,-0.9483494742,0.0404130392,-0.501752643 H,0,0.5384290554,0.9902316306,-0.3460181539 H,0,0.6255403262,-0.7712112028,-0.4818460497 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0972 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.537 calculate D2E/DX2 analytically ! ! R6 R(2,19) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.567 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0986 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5441 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5383 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.1004 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5328 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.099 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.1007 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0961 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(6,9) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0949 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0973 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0948 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 111.4339 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 111.1975 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 111.1955 calculate D2E/DX2 analytically ! ! A4 A(21,1,22) 107.7101 calculate D2E/DX2 analytically ! ! A5 A(21,1,23) 107.6919 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 107.4214 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.9624 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 109.1714 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 109.0334 calculate D2E/DX2 analytically ! ! A10 A(3,2,19) 110.0555 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 110.278 calculate D2E/DX2 analytically ! ! A12 A(19,2,20) 106.1633 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.2211 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 108.1322 calculate D2E/DX2 analytically ! ! A15 A(2,3,18) 107.1682 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 108.9029 calculate D2E/DX2 analytically ! ! A17 A(4,3,18) 108.4988 calculate D2E/DX2 analytically ! ! A18 A(17,3,18) 105.1531 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.9679 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 114.5614 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 107.1884 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 111.8493 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 106.6186 calculate D2E/DX2 analytically ! ! A24 A(12,4,16) 106.1658 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.3972 calculate D2E/DX2 analytically ! ! A26 A(4,5,10) 108.1385 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 108.7741 calculate D2E/DX2 analytically ! ! A28 A(6,5,10) 108.6434 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 109.5681 calculate D2E/DX2 analytically ! ! A30 A(10,5,11) 105.8925 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 110.8285 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 112.1986 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 111.0994 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.3179 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.557 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.6264 calculate D2E/DX2 analytically ! ! A37 A(4,12,13) 110.7718 calculate D2E/DX2 analytically ! ! A38 A(4,12,14) 111.8705 calculate D2E/DX2 analytically ! ! A39 A(4,12,15) 111.7343 calculate D2E/DX2 analytically ! ! A40 A(13,12,14) 107.3986 calculate D2E/DX2 analytically ! ! A41 A(13,12,15) 107.1283 calculate D2E/DX2 analytically ! ! A42 A(14,12,15) 107.7029 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) 179.9977 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,19) -57.8832 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,20) 57.6928 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) -59.8189 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,19) 62.3002 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,20) 177.8762 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) 59.8388 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,19) -178.0421 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,20) -62.4662 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 178.3195 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,17) -57.4428 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,18) 55.453 calculate D2E/DX2 analytically ! ! D13 D(19,2,3,4) 56.7072 calculate D2E/DX2 analytically ! ! D14 D(19,2,3,17) -179.0551 calculate D2E/DX2 analytically ! ! D15 D(19,2,3,18) -66.1593 calculate D2E/DX2 analytically ! ! D16 D(20,2,3,4) -60.0885 calculate D2E/DX2 analytically ! ! D17 D(20,2,3,17) 64.1492 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,18) 177.045 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -126.9716 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,12) -0.0001 frozen, calculate D2E/DX2 analyt! ! D21 D(2,3,4,16) 117.503 calculate D2E/DX2 analytically ! ! D22 D(17,3,4,5) 109.1727 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,12) -123.8558 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,16) -6.3526 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,5) -4.7764 calculate D2E/DX2 analytically ! ! D26 D(18,3,4,12) 122.1952 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,16) -120.3017 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -170.9703 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) -49.1056 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 65.4579 calculate D2E/DX2 analytically ! ! D31 D(12,4,5,6) 60.5549 calculate D2E/DX2 analytically ! ! D32 D(12,4,5,10) -177.5804 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,11) -63.0169 calculate D2E/DX2 analytically ! ! D34 D(16,4,5,6) -55.0853 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,10) 66.7794 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,11) -178.6571 calculate D2E/DX2 analytically ! ! D37 D(3,4,12,13) 173.6992 calculate D2E/DX2 analytically ! ! D38 D(3,4,12,14) -66.5085 calculate D2E/DX2 analytically ! ! D39 D(3,4,12,15) 54.339 calculate D2E/DX2 analytically ! ! D40 D(5,4,12,13) -60.3012 calculate D2E/DX2 analytically ! ! D41 D(5,4,12,14) 59.4911 calculate D2E/DX2 analytically ! ! D42 D(5,4,12,15) -179.6614 calculate D2E/DX2 analytically ! ! D43 D(16,4,12,13) 55.6148 calculate D2E/DX2 analytically ! ! D44 D(16,4,12,14) 175.4071 calculate D2E/DX2 analytically ! ! D45 D(16,4,12,15) -63.7454 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,7) 174.7643 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,8) -65.2871 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,9) 55.2441 calculate D2E/DX2 analytically ! ! D49 D(10,5,6,7) 53.1711 calculate D2E/DX2 analytically ! ! D50 D(10,5,6,8) 173.1197 calculate D2E/DX2 analytically ! ! D51 D(10,5,6,9) -66.3491 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,7) -62.0832 calculate D2E/DX2 analytically ! ! D53 D(11,5,6,8) 57.8655 calculate D2E/DX2 analytically ! ! D54 D(11,5,6,9) 178.3966 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.048880 0.054876 -0.047128 2 6 0 -0.029391 -0.066697 1.478958 3 6 0 1.363088 -0.047756 2.129285 4 6 0 1.452199 -0.123179 3.691891 5 6 0 2.310023 1.043396 4.228048 6 6 0 2.660008 0.971125 5.718555 7 1 0 3.343550 1.781128 5.998127 8 1 0 1.773766 1.057620 6.356416 9 1 0 3.153975 0.021915 5.962856 10 1 0 3.243623 1.075821 3.649117 11 1 0 1.791238 1.990909 4.016696 12 6 0 0.092690 -0.209663 4.406447 13 1 0 0.228303 -0.371338 5.480858 14 1 0 -0.492518 0.710534 4.284394 15 1 0 -0.511508 -1.040951 4.029032 16 1 0 1.989598 -1.050135 3.942597 17 1 0 1.952521 -0.868999 1.699135 18 1 0 1.864890 0.871928 1.795181 19 1 0 -0.641049 0.754216 1.875075 20 1 0 -0.557569 -0.993727 1.737652 21 1 0 -0.948349 0.040413 -0.501753 22 1 0 0.538429 0.990232 -0.346018 23 1 0 0.625540 -0.771211 -0.481846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532921 0.000000 3 C 2.544494 1.536971 0.000000 4 C 3.997659 2.663714 1.566962 0.000000 5 C 4.936301 3.776593 2.547961 1.544093 0.000000 6 C 6.395359 5.126805 3.950062 2.600706 1.532751 7 H 7.097880 5.934144 4.715399 3.538689 2.178441 8 H 6.707168 5.320250 4.388525 2.932130 2.194932 9 H 6.764807 5.499728 4.231832 2.841545 2.182943 10 H 4.991086 4.089934 2.666220 2.156069 1.099010 11 H 4.826873 3.740126 2.811012 2.165598 1.100722 12 C 4.461640 2.933519 2.612583 1.538289 2.553144 13 H 5.547295 4.021742 3.553235 2.181720 2.811505 14 H 4.414191 2.947718 2.943258 2.197285 2.822801 15 H 4.257928 2.772090 2.847733 2.193653 3.513566 16 H 4.572236 3.333614 2.164574 1.100408 2.137061 17 H 2.743507 2.149451 1.098590 2.185783 3.190684 18 H 2.712853 2.137596 1.099659 2.181299 2.479191 19 H 2.158690 1.097694 2.173556 2.907289 3.785358 20 H 2.157032 1.097852 2.176502 2.935315 4.309875 21 H 1.096065 2.186132 3.503266 4.834878 5.830436 22 H 1.097217 2.184046 2.807954 4.287117 4.905451 23 H 1.097241 2.184040 2.808089 4.303881 5.321032 6 7 8 9 10 6 C 0.000000 7 H 1.096127 0.000000 8 H 1.095342 1.765236 0.000000 9 H 1.097582 1.769750 1.769902 0.000000 10 H 2.152706 2.454647 3.080630 2.544041 0.000000 11 H 2.165883 2.525817 2.519053 3.085698 1.755541 12 C 3.115608 4.130954 2.869565 3.442020 3.486316 13 H 2.787812 3.821706 2.279688 2.991074 3.813358 14 H 3.473204 4.335720 3.090273 4.072879 3.807330 15 H 4.118429 5.167488 3.878555 4.278449 4.327363 16 H 2.772900 3.751592 3.211812 2.566420 2.485639 17 H 4.476867 5.238270 5.043222 4.518467 3.041661 18 H 4.004363 4.547289 4.565923 4.444523 2.319387 19 H 5.071131 5.825044 5.099589 5.625694 4.282678 20 H 5.482795 6.408603 5.565620 5.714844 4.731362 21 H 7.251117 7.981160 7.448430 7.656408 5.989526 22 H 6.424991 6.981575 6.815660 6.897870 4.825609 23 H 6.754241 7.476099 7.171114 6.968229 5.227881 11 12 13 14 15 11 H 0.000000 12 C 2.807042 0.000000 13 H 3.188534 1.094938 0.000000 14 H 2.631836 1.097327 1.766793 0.000000 15 H 3.807226 1.094777 1.761675 1.770105 0.000000 16 H 3.048408 2.125985 2.434989 3.062300 2.502616 17 H 3.684587 3.350110 4.185931 3.893161 3.395501 18 H 2.488508 3.336052 4.219993 3.432142 3.781067 19 H 3.468713 2.806293 3.876121 2.414288 2.806944 20 H 4.429333 2.856581 3.875119 3.065065 2.292329 21 H 5.632597 5.023617 6.111111 4.854281 4.678481 22 H 4.648027 4.921824 5.991872 4.752031 4.936510 23 H 5.406019 4.949209 5.989285 5.114945 4.659792 16 17 18 19 20 16 H 0.000000 17 H 2.251068 0.000000 18 H 2.884662 1.745776 0.000000 19 H 3.801399 3.064700 2.509975 0.000000 20 H 3.369425 2.513483 3.058151 1.755322 0.000000 21 H 5.438113 3.753130 3.725807 2.500652 2.497416 22 H 4.966005 3.104681 2.521553 2.525892 3.078796 23 H 4.638334 2.554822 3.069323 3.079976 2.524962 21 22 23 21 H 0.000000 22 H 1.771135 0.000000 23 H 1.770949 1.768818 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 -3.285770 -0.423964 -0.172428 2 6 0 -1.963059 0.350314 -0.144573 3 6 0 -0.806908 -0.506157 0.395846 4 6 0 0.624054 0.130055 0.450154 5 6 0 1.636231 -0.786249 -0.271031 6 6 0 3.109204 -0.394661 -0.108751 7 1 0 3.764435 -1.142663 -0.569902 8 1 0 3.335071 0.569545 -0.576794 9 1 0 3.384269 -0.322077 0.951323 10 1 0 1.501040 -1.809419 0.106687 11 1 0 1.380434 -0.823676 -1.340963 12 6 0 0.699242 1.579348 -0.059972 13 1 0 1.696538 1.998925 0.108088 14 1 0 0.492504 1.645328 -1.135627 15 1 0 -0.014957 2.228563 0.456726 16 1 0 0.926028 0.161495 1.507851 17 1 0 -1.080143 -0.854018 1.401449 18 1 0 -0.761171 -1.415764 -0.220412 19 1 0 -1.729569 0.701571 -1.158000 20 1 0 -2.088551 1.251419 0.469869 21 1 0 -4.103893 0.194579 -0.559000 22 1 0 -3.210926 -1.314374 -0.809180 23 1 0 -3.569072 -0.761552 0.832416 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6591964 1.1098267 0.9953671 Standard basis: 6-31G(d) (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 260 primitive gaussians, 137 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.9060177792 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= 137 RedAO= T EigKep= 3.01D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "/scratch/webmo-13362/379074/Gau-31047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075864. 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) = -276.388909639 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 137 NOA= 29 NOB= 29 NVA= 108 NVB= 108 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. Keep R1 ints in memory in canonical form, NReq=46005064. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.35D-15 1.39D-09 XBig12= 4.45D+01 1.88D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.35D-15 1.39D-09 XBig12= 1.32D+00 1.49D-01. 69 vectors produced by pass 2 Test12= 4.35D-15 1.39D-09 XBig12= 4.82D-03 7.30D-03. 69 vectors produced by pass 3 Test12= 4.35D-15 1.39D-09 XBig12= 7.88D-06 3.72D-04. 69 vectors produced by pass 4 Test12= 4.35D-15 1.39D-09 XBig12= 4.19D-09 8.05D-06. 21 vectors produced by pass 5 Test12= 4.35D-15 1.39D-09 XBig12= 1.82D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 1.39D-09 XBig12= 7.68D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 369 with 72 vectors. Isotropic polarizability for W= 0.000000 75.36 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18183 -10.17533 -10.17454 -10.17224 -10.16975 Alpha occ. eigenvalues -- -10.16927 -10.16683 -0.80644 -0.76313 -0.71553 Alpha occ. eigenvalues -- -0.67211 -0.62801 -0.58083 -0.54216 -0.46462 Alpha occ. eigenvalues -- -0.44472 -0.44358 -0.41524 -0.40774 -0.38311 Alpha occ. eigenvalues -- -0.37856 -0.36821 -0.35696 -0.35126 -0.33038 Alpha occ. eigenvalues -- -0.33001 -0.30899 -0.30091 -0.29631 Alpha virt. eigenvalues -- 0.08427 0.10586 0.11975 0.12779 0.13887 Alpha virt. eigenvalues -- 0.14229 0.15608 0.16067 0.16976 0.17605 Alpha virt. eigenvalues -- 0.18674 0.19396 0.20953 0.21028 0.21907 Alpha virt. eigenvalues -- 0.21961 0.23163 0.23838 0.26567 0.27745 Alpha virt. eigenvalues -- 0.30098 0.32711 0.50496 0.50844 0.51980 Alpha virt. eigenvalues -- 0.53577 0.54208 0.55896 0.57465 0.60930 Alpha virt. eigenvalues -- 0.63157 0.63764 0.65123 0.66491 0.69752 Alpha virt. eigenvalues -- 0.72646 0.73988 0.74785 0.82600 0.84073 Alpha virt. eigenvalues -- 0.84518 0.85764 0.88315 0.88511 0.88926 Alpha virt. eigenvalues -- 0.89806 0.90672 0.91068 0.92068 0.92894 Alpha virt. eigenvalues -- 0.94676 0.95370 0.95986 0.96843 0.98409 Alpha virt. eigenvalues -- 1.00158 1.01107 1.04187 1.06487 1.10993 Alpha virt. eigenvalues -- 1.24022 1.36206 1.39312 1.43013 1.43458 Alpha virt. eigenvalues -- 1.52807 1.55521 1.59680 1.66248 1.74058 Alpha virt. eigenvalues -- 1.76984 1.79376 1.82959 1.89224 1.90957 Alpha virt. eigenvalues -- 1.92473 1.94881 1.96845 1.99277 2.01403 Alpha virt. eigenvalues -- 2.04563 2.06040 2.10633 2.14168 2.15128 Alpha virt. eigenvalues -- 2.23106 2.27168 2.29669 2.30804 2.32609 Alpha virt. eigenvalues -- 2.35802 2.36181 2.38826 2.45621 2.48386 Alpha virt. eigenvalues -- 2.55795 2.58838 2.65667 2.67678 2.79765 Alpha virt. eigenvalues -- 2.81722 4.10432 4.18413 4.26764 4.32025 Alpha virt. eigenvalues -- 4.40094 4.48908 4.65710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.073043 0.370512 -0.043374 0.003870 -0.000062 0.000001 2 C 0.370512 4.951280 0.386580 -0.030726 0.001322 -0.000086 3 C -0.043374 0.386580 5.040512 0.359902 -0.034343 0.004333 4 C 0.003870 -0.030726 0.359902 4.860494 0.395567 -0.040920 5 C -0.000062 0.001322 -0.034343 0.395567 4.995339 0.365883 6 C 0.000001 -0.000086 0.004333 -0.040920 0.365883 5.081636 7 H 0.000000 0.000001 -0.000113 0.004011 -0.026896 0.371192 8 H 0.000000 0.000005 0.000001 -0.005046 -0.032178 0.377505 9 H 0.000000 -0.000002 0.000020 -0.004139 -0.036569 0.376515 10 H 0.000002 0.000068 -0.005499 -0.037978 0.373750 -0.040307 11 H -0.000035 0.000203 -0.004546 -0.039450 0.369244 -0.039934 12 C 0.000361 -0.010398 -0.047151 0.387433 -0.051614 -0.003786 13 H -0.000007 0.000343 0.004781 -0.029176 -0.005434 0.002407 14 H -0.000054 0.000516 -0.004045 -0.034762 -0.005526 -0.000414 15 H -0.000026 0.001001 -0.005042 -0.028009 0.005003 0.000078 16 H -0.000121 0.002266 -0.041393 0.376130 -0.050029 -0.005412 17 H -0.003556 -0.040749 0.366024 -0.028401 0.002199 -0.000224 18 H -0.003722 -0.043290 0.375380 -0.047898 -0.009242 0.000465 19 H -0.039390 0.379696 -0.039967 -0.003419 0.000150 -0.000021 20 H -0.038817 0.376825 -0.037344 -0.003451 0.000008 0.000005 21 H 0.371273 -0.027954 0.004142 -0.000125 0.000001 0.000000 22 H 0.376659 -0.034599 -0.004693 -0.000028 -0.000008 0.000000 23 H 0.376742 -0.034743 -0.004337 -0.000037 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000002 -0.000035 0.000361 2 C 0.000001 0.000005 -0.000002 0.000068 0.000203 -0.010398 3 C -0.000113 0.000001 0.000020 -0.005499 -0.004546 -0.047151 4 C 0.004011 -0.005046 -0.004139 -0.037978 -0.039450 0.387433 5 C -0.026896 -0.032178 -0.036569 0.373750 0.369244 -0.051614 6 C 0.371192 0.377505 0.376515 -0.040307 -0.039934 -0.003786 7 H 0.579233 -0.031453 -0.031307 -0.003899 -0.002054 0.000118 8 H -0.031453 0.572846 -0.032905 0.005110 -0.004712 0.002257 9 H -0.031307 -0.032905 0.580428 -0.003759 0.005331 -0.000725 10 H -0.003899 0.005110 -0.003759 0.615738 -0.039294 0.005656 11 H -0.002054 -0.004712 0.005331 -0.039294 0.618303 -0.007431 12 C 0.000118 0.002257 -0.000725 0.005656 -0.007431 5.107394 13 H -0.000071 0.002460 0.000568 -0.000039 -0.000079 0.370064 14 H -0.000027 0.000363 0.000103 -0.000003 0.005781 0.372701 15 H 0.000000 -0.000104 -0.000030 -0.000175 -0.000040 0.370561 16 H -0.000034 -0.000218 0.006156 -0.004061 0.006800 -0.050543 17 H 0.000004 -0.000001 -0.000002 0.001079 -0.000058 0.003611 18 H -0.000019 0.000002 0.000028 0.003070 0.004304 0.002612 19 H 0.000000 -0.000001 0.000000 0.000022 0.000180 0.001916 20 H 0.000000 -0.000001 0.000000 -0.000006 0.000013 -0.000639 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000007 22 H 0.000000 0.000000 0.000000 -0.000001 0.000001 0.000000 23 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000010 13 14 15 16 17 18 1 C -0.000007 -0.000054 -0.000026 -0.000121 -0.003556 -0.003722 2 C 0.000343 0.000516 0.001001 0.002266 -0.040749 -0.043290 3 C 0.004781 -0.004045 -0.005042 -0.041393 0.366024 0.375380 4 C -0.029176 -0.034762 -0.028009 0.376130 -0.028401 -0.047898 5 C -0.005434 -0.005526 0.005003 -0.050029 0.002199 -0.009242 6 C 0.002407 -0.000414 0.000078 -0.005412 -0.000224 0.000465 7 H -0.000071 -0.000027 0.000000 -0.000034 0.000004 -0.000019 8 H 0.002460 0.000363 -0.000104 -0.000218 -0.000001 0.000002 9 H 0.000568 0.000103 -0.000030 0.006156 -0.000002 0.000028 10 H -0.000039 -0.000003 -0.000175 -0.004061 0.001079 0.003070 11 H -0.000079 0.005781 -0.000040 0.006800 -0.000058 0.004304 12 C 0.370064 0.372701 0.370561 -0.050543 0.003611 0.002612 13 H 0.579706 -0.032797 -0.031179 -0.004286 -0.000138 -0.000125 14 H -0.032797 0.583941 -0.032577 0.006088 -0.000091 0.000503 15 H -0.031179 -0.032577 0.578266 -0.002978 0.000277 -0.000074 16 H -0.004286 0.006088 -0.002978 0.649771 -0.010963 0.005130 17 H -0.000138 -0.000091 0.000277 -0.010963 0.617163 -0.039683 18 H -0.000125 0.000503 -0.000074 0.005130 -0.039683 0.616370 19 H -0.000016 0.001392 -0.000090 -0.000063 0.005990 -0.005297 20 H -0.000037 0.000202 0.002912 0.000498 -0.005894 0.006022 21 H 0.000000 0.000003 0.000005 0.000003 -0.000038 0.000008 22 H 0.000000 0.000002 0.000001 0.000001 -0.000494 0.005998 23 H 0.000000 -0.000001 -0.000001 -0.000009 0.005606 -0.000526 19 20 21 22 23 1 C -0.039390 -0.038817 0.371273 0.376659 0.376742 2 C 0.379696 0.376825 -0.027954 -0.034599 -0.034743 3 C -0.039967 -0.037344 0.004142 -0.004693 -0.004337 4 C -0.003419 -0.003451 -0.000125 -0.000028 -0.000037 5 C 0.000150 0.000008 0.000001 -0.000008 -0.000001 6 C -0.000021 0.000005 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H -0.000001 -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000022 -0.000006 0.000000 -0.000001 0.000001 11 H 0.000180 0.000013 0.000000 0.000001 0.000000 12 C 0.001916 -0.000639 0.000007 0.000000 0.000010 13 H -0.000016 -0.000037 0.000000 0.000000 0.000000 14 H 0.001392 0.000202 0.000003 0.000002 -0.000001 15 H -0.000090 0.002912 0.000005 0.000001 -0.000001 16 H -0.000063 0.000498 0.000003 0.000001 -0.000009 17 H 0.005990 -0.005894 -0.000038 -0.000494 0.005606 18 H -0.005297 0.006022 0.000008 0.005998 -0.000526 19 H 0.608633 -0.041223 -0.002489 -0.004593 0.005240 20 H -0.041223 0.610532 -0.002468 0.005254 -0.004633 21 H -0.002489 -0.002468 0.579808 -0.031327 -0.031352 22 H -0.004593 0.005254 -0.031327 0.579782 -0.032915 23 H 0.005240 -0.004633 -0.031352 -0.032915 0.580314 Mulliken charges: 1 1 C -0.443298 2 C -0.248072 3 C -0.269828 4 C -0.053842 5 C -0.256562 6 C -0.448914 7 H 0.141313 8 H 0.146068 9 H 0.140289 10 H 0.130523 11 H 0.127474 12 C -0.452415 13 H 0.143055 14 H 0.138702 15 H 0.142219 16 H 0.117270 17 H 0.128340 18 H 0.129982 19 H 0.133349 20 H 0.132240 21 H 0.140502 22 H 0.140962 23 H 0.140641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021192 2 C 0.017517 3 C -0.011505 4 C 0.063428 5 C 0.001435 6 C -0.021244 12 C -0.028439 APT charges: 1 1 C 0.100336 2 C 0.114335 3 C 0.095857 4 C 0.140992 5 C 0.130094 6 C 0.076239 7 H -0.041143 8 H -0.023592 9 H -0.029814 10 H -0.061671 11 H -0.058260 12 C 0.039025 13 H -0.023966 14 H -0.021487 15 H -0.022512 16 H -0.089096 17 H -0.063339 18 H -0.050409 19 H -0.048893 20 H -0.052798 21 H -0.045992 22 H -0.031625 23 H -0.032279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009560 2 C 0.012644 3 C -0.017891 4 C 0.051895 5 C 0.010163 6 C -0.018311 12 C -0.028940 Electronic spatial extent (au): = 1278.9194 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0021 Y= 0.0061 Z= 0.0494 Tot= 0.0498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9355 YY= -48.3619 ZZ= -47.5280 XY= -0.3307 XZ= -0.0509 YZ= 0.1015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6603 YY= -0.0868 ZZ= 0.7471 XY= -0.3307 XZ= -0.0509 YZ= 0.1015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4191 YYY= -0.9062 ZZZ= 0.4638 XYY= 0.2879 XXY= 1.4390 XXZ= 0.1697 XZZ= -0.3876 YZZ= -0.0972 YYZ= 0.1361 XYZ= -0.0181 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1392.2667 YYYY= -286.6643 ZZZZ= -119.1669 XXXY= -8.3267 XXXZ= -0.9373 YYYX= -2.2161 YYYZ= 2.5835 ZZZX= 0.0769 ZZZY= -1.3162 XXYY= -272.8071 XXZZ= -245.6444 YYZZ= -67.1234 XXYZ= -0.0675 YYXZ= -0.5948 ZZXY= 0.1974 N-N= 3.219060177792D+02 E-N=-1.281529845092D+03 KE= 2.735289318540D+02 Exact polarizability: 88.357 -0.202 71.175 0.040 -0.062 66.542 Approx polarizability: 99.543 -0.368 98.099 -0.058 0.425 99.369 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 --- -120.5117 -13.3477 -7.5758 0.0005 0.0005 0.0006 Low frequencies --- 15.0227 89.3507 116.0550 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0864141 0.9762098 1.0600619 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 -- -120.4699 89.2786 116.0307 Red. masses -- 1.8519 2.1069 2.0382 Frc consts -- 0.0158 0.0099 0.0162 IR Inten -- 0.0022 0.0017 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 -0.06 0.04 0.17 -0.05 0.12 0.05 2 6 -0.05 0.05 0.14 0.00 -0.04 -0.10 0.03 -0.02 -0.08 3 6 0.01 -0.04 -0.15 0.01 -0.03 -0.11 -0.01 -0.08 -0.07 4 6 -0.01 0.00 -0.05 0.00 -0.02 -0.07 -0.02 -0.07 0.03 5 6 0.04 -0.02 0.05 0.04 0.05 -0.09 0.04 -0.06 0.09 6 6 0.03 0.01 0.08 0.04 -0.02 0.15 0.00 0.15 -0.08 7 1 0.05 0.00 0.12 0.07 0.04 0.10 0.07 0.11 0.09 8 1 0.03 0.00 0.05 0.12 0.06 0.34 -0.13 0.05 -0.36 9 1 0.00 0.06 0.08 -0.09 -0.21 0.19 0.05 0.48 -0.11 10 1 0.04 0.00 0.10 -0.03 0.00 -0.24 0.18 -0.02 0.25 11 1 0.08 -0.07 0.05 0.16 0.20 -0.12 -0.03 -0.24 0.12 12 6 0.00 -0.02 -0.11 -0.02 0.01 0.01 0.01 -0.07 0.05 13 1 -0.02 0.00 -0.06 -0.01 0.00 -0.03 -0.01 -0.06 0.15 14 1 0.07 -0.07 -0.13 -0.09 0.07 0.02 0.11 -0.06 0.03 15 1 -0.05 -0.01 -0.19 0.01 -0.01 0.08 -0.04 -0.08 -0.01 16 1 -0.10 0.06 -0.02 -0.02 -0.06 -0.06 -0.09 -0.08 0.05 17 1 0.09 -0.35 -0.23 0.00 -0.04 -0.11 -0.06 -0.12 -0.10 18 1 0.02 0.14 -0.41 0.02 -0.03 -0.11 0.01 -0.05 -0.11 19 1 -0.12 0.30 0.21 -0.09 -0.20 -0.18 0.02 -0.11 -0.11 20 1 -0.04 -0.10 0.37 0.12 0.05 -0.22 0.14 0.03 -0.13 21 1 -0.05 0.06 0.17 -0.05 0.03 0.14 0.00 0.17 0.00 22 1 -0.01 0.14 -0.15 -0.19 -0.09 0.34 -0.18 0.04 0.14 23 1 0.02 -0.19 -0.03 0.02 0.26 0.27 -0.06 0.26 0.09 4 5 6 A A A Frequencies -- 192.7234 224.5689 244.5076 Red. masses -- 2.3127 1.1074 1.0769 Frc consts -- 0.0506 0.0329 0.0379 IR Inten -- 0.0573 0.0576 0.0096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.07 -0.03 0.08 0.00 0.00 0.01 0.00 -0.01 -0.06 3 6 0.01 -0.09 0.13 0.00 0.00 0.02 -0.01 0.01 0.01 4 6 0.01 -0.07 -0.01 0.01 -0.02 -0.04 0.00 0.00 0.01 5 6 0.04 0.01 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 6 6 0.01 0.09 0.05 -0.01 0.01 0.04 0.00 0.01 0.00 7 1 0.09 0.25 -0.11 0.06 -0.20 0.48 -0.01 0.07 -0.10 8 1 -0.05 0.21 0.28 0.11 -0.19 -0.31 -0.04 0.06 0.09 9 1 -0.02 -0.14 0.07 -0.22 0.44 0.07 0.03 -0.09 0.00 10 1 0.08 -0.03 -0.16 -0.02 -0.01 -0.09 0.01 0.00 0.03 11 1 0.09 0.10 -0.08 0.05 0.02 -0.08 -0.01 -0.02 0.02 12 6 -0.12 -0.09 -0.10 0.00 0.00 0.01 0.02 0.00 0.00 13 1 -0.13 -0.02 -0.21 0.07 -0.09 -0.21 -0.01 0.02 0.10 14 1 -0.20 -0.18 -0.08 -0.26 0.08 0.07 0.13 -0.02 -0.03 15 1 -0.11 -0.09 -0.09 0.17 0.02 0.22 -0.05 -0.01 -0.09 16 1 0.09 -0.01 -0.04 0.06 -0.05 -0.05 -0.01 0.00 0.01 17 1 0.03 0.03 0.18 0.01 0.07 0.05 -0.04 0.11 0.04 18 1 -0.04 -0.15 0.22 -0.03 -0.03 0.08 0.00 -0.05 0.10 19 1 0.17 -0.02 0.11 0.00 0.01 0.01 -0.01 -0.08 -0.09 20 1 0.11 -0.04 0.09 0.00 0.00 0.01 0.02 0.02 -0.12 21 1 0.10 0.31 -0.08 -0.03 0.05 0.14 -0.13 0.16 0.54 22 1 -0.11 0.20 -0.16 -0.04 0.09 -0.14 -0.22 0.26 -0.37 23 1 -0.15 0.09 -0.13 0.07 -0.15 -0.04 0.32 -0.41 -0.02 7 8 9 A A A Frequencies -- 255.9797 301.6618 326.2950 Red. masses -- 1.4761 1.5972 3.0777 Frc consts -- 0.0570 0.0856 0.1931 IR Inten -- 0.0196 0.0124 0.0224 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.02 -0.05 0.01 0.27 0.01 0.06 2 6 -0.03 0.02 0.03 -0.05 0.08 -0.01 0.17 0.11 -0.04 3 6 -0.03 0.03 0.04 -0.05 0.07 -0.01 0.04 0.00 -0.05 4 6 0.00 -0.04 -0.04 0.00 -0.06 -0.01 -0.04 -0.04 0.01 5 6 -0.01 -0.01 -0.09 0.01 -0.07 0.00 -0.11 -0.05 -0.02 6 6 -0.05 0.06 0.05 -0.04 0.10 0.02 -0.16 0.01 0.03 7 1 0.06 0.07 0.19 0.06 0.32 -0.18 -0.07 0.05 0.09 8 1 -0.05 0.05 0.01 -0.20 0.24 0.24 -0.21 0.02 0.03 9 1 -0.20 0.16 0.08 -0.01 -0.10 0.03 -0.24 0.06 0.05 10 1 0.00 -0.04 -0.18 0.08 -0.07 0.03 -0.12 -0.05 -0.01 11 1 0.03 0.09 -0.11 0.02 -0.10 0.00 -0.13 -0.03 -0.01 12 6 0.11 -0.04 -0.01 0.10 -0.07 -0.01 -0.15 -0.04 0.00 13 1 0.01 0.02 0.42 0.22 -0.24 -0.34 -0.22 0.10 0.06 14 1 0.59 -0.07 -0.11 -0.26 -0.02 0.06 -0.09 -0.09 -0.02 15 1 -0.15 -0.07 -0.34 0.38 0.03 0.25 -0.27 -0.12 -0.06 16 1 0.04 -0.09 -0.05 0.00 -0.08 -0.01 -0.01 -0.03 0.00 17 1 -0.01 0.11 0.08 -0.07 0.09 -0.01 -0.04 -0.08 -0.10 18 1 -0.09 -0.02 0.11 -0.11 0.05 0.00 0.00 0.06 -0.14 19 1 -0.01 0.03 0.04 -0.08 0.09 -0.02 0.15 0.09 -0.04 20 1 -0.06 0.01 0.04 -0.09 0.07 0.00 0.18 0.10 -0.02 21 1 -0.01 -0.09 -0.08 -0.06 -0.16 -0.01 0.14 -0.14 0.10 22 1 0.07 -0.07 0.08 0.13 -0.06 0.04 0.36 -0.01 0.10 23 1 -0.05 0.03 0.02 0.06 -0.05 0.02 0.41 0.00 0.10 10 11 12 A A A Frequencies -- 371.1087 416.2279 554.8973 Red. masses -- 2.5414 1.9868 2.4291 Frc consts -- 0.2062 0.2028 0.4407 IR Inten -- 0.1367 0.3113 0.5683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.02 -0.01 0.01 -0.10 -0.02 -0.02 2 6 -0.08 0.14 -0.03 -0.02 0.05 -0.04 -0.04 -0.02 -0.02 3 6 -0.07 0.11 0.01 -0.05 0.00 -0.01 0.15 0.13 -0.03 4 6 0.04 -0.07 -0.04 -0.04 -0.03 0.18 0.20 0.02 0.13 5 6 0.14 -0.07 -0.01 0.00 0.15 0.00 -0.02 -0.07 -0.03 6 6 0.17 -0.03 -0.02 0.06 0.00 -0.03 -0.09 0.00 0.00 7 1 0.16 -0.06 0.01 -0.08 -0.16 0.03 0.08 0.10 0.09 8 1 0.15 -0.06 -0.07 0.22 -0.09 -0.14 -0.21 0.03 0.02 9 1 0.19 0.02 -0.03 0.11 0.06 -0.05 -0.21 0.08 0.03 10 1 0.17 -0.05 0.05 -0.01 0.03 -0.33 -0.07 -0.10 -0.11 11 1 0.19 -0.14 -0.01 -0.05 0.49 0.00 -0.11 0.08 -0.01 12 6 -0.17 -0.05 0.04 0.01 -0.14 -0.03 -0.02 -0.04 0.02 13 1 -0.29 0.20 0.18 0.05 -0.18 -0.18 -0.14 0.31 -0.15 14 1 -0.08 -0.04 0.03 0.00 -0.43 -0.05 -0.15 -0.30 0.03 15 1 -0.39 -0.27 0.00 0.07 0.05 -0.20 -0.19 -0.19 -0.05 16 1 0.04 -0.09 -0.04 -0.08 -0.04 0.19 0.26 -0.04 0.11 17 1 -0.10 0.26 0.05 -0.16 -0.10 -0.07 0.13 -0.07 -0.10 18 1 -0.20 0.03 0.12 0.00 0.07 -0.10 0.25 0.22 -0.16 19 1 -0.12 0.15 -0.03 -0.02 0.02 -0.05 -0.13 -0.03 -0.05 20 1 -0.16 0.12 -0.02 -0.02 0.06 -0.05 -0.14 0.00 -0.07 21 1 -0.10 -0.15 0.00 -0.04 -0.07 0.04 -0.03 0.09 -0.02 22 1 0.13 -0.03 0.04 0.06 -0.01 0.02 -0.21 -0.01 -0.04 23 1 0.07 -0.03 0.03 0.09 -0.02 0.02 -0.17 0.00 -0.03 13 14 15 A A A Frequencies -- 733.2474 776.3893 807.0281 Red. masses -- 1.2047 1.6386 1.3598 Frc consts -- 0.3816 0.5819 0.5218 IR Inten -- 1.9871 1.4181 1.2703 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 0.00 0.02 2 6 0.02 -0.03 -0.05 0.00 0.00 0.04 0.01 -0.02 0.04 3 6 0.05 0.01 -0.07 0.06 0.07 -0.01 0.05 0.06 -0.03 4 6 0.02 0.00 -0.02 -0.01 0.00 -0.08 -0.01 -0.02 -0.08 5 6 -0.02 0.05 0.03 -0.03 0.13 -0.01 -0.01 0.01 0.10 6 6 -0.03 0.00 0.00 -0.03 0.03 -0.01 -0.03 -0.01 0.04 7 1 -0.11 -0.05 -0.02 -0.23 -0.17 0.04 -0.16 0.01 -0.17 8 1 0.04 -0.02 0.00 0.35 -0.01 0.11 -0.27 -0.06 -0.20 9 1 0.01 -0.03 0.00 -0.14 -0.19 0.04 0.37 0.15 -0.08 10 1 -0.01 0.06 0.07 0.14 0.25 0.39 -0.20 -0.11 -0.29 11 1 -0.03 0.01 0.03 -0.11 -0.33 0.03 0.22 0.40 0.02 12 6 0.00 -0.04 0.01 -0.01 -0.14 0.04 0.00 -0.06 -0.01 13 1 0.00 -0.03 -0.01 0.00 -0.19 0.10 -0.02 -0.07 0.12 14 1 -0.02 -0.07 0.02 0.03 -0.07 0.03 -0.01 0.17 0.01 15 1 -0.01 -0.06 0.02 0.00 -0.16 0.07 -0.01 -0.20 0.15 16 1 -0.03 -0.03 0.00 0.05 -0.05 -0.09 -0.11 0.10 -0.06 17 1 -0.04 0.43 0.05 0.18 -0.01 0.00 0.15 0.13 0.02 18 1 0.05 -0.25 0.31 0.02 0.10 -0.06 -0.04 0.01 0.03 19 1 -0.11 0.48 0.10 -0.04 -0.23 -0.05 -0.06 -0.16 -0.03 20 1 -0.03 -0.32 0.39 0.01 0.14 -0.17 0.03 0.07 -0.10 21 1 0.01 0.05 0.05 0.07 0.05 -0.06 0.10 0.07 -0.06 22 1 -0.18 -0.09 0.09 0.05 0.06 -0.08 0.05 0.06 -0.07 23 1 0.08 0.15 0.07 -0.15 -0.09 -0.06 -0.16 -0.08 -0.06 16 17 18 A A A Frequencies -- 872.8080 884.3311 942.7724 Red. masses -- 1.5785 1.5622 1.7399 Frc consts -- 0.7085 0.7198 0.9112 IR Inten -- 0.3730 0.6007 2.2453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 -0.06 0.00 -0.06 0.12 0.00 0.01 2 6 -0.03 0.07 0.01 -0.01 0.07 -0.05 -0.03 -0.08 0.03 3 6 -0.01 -0.13 -0.06 0.01 -0.08 0.10 -0.14 0.02 -0.01 4 6 0.10 -0.03 0.01 0.08 -0.02 -0.05 0.07 -0.06 -0.02 5 6 0.01 0.05 0.03 0.01 0.06 0.04 0.02 0.04 0.02 6 6 -0.06 0.00 0.00 -0.06 0.01 0.02 -0.06 0.03 0.02 7 1 -0.14 -0.06 -0.01 -0.24 -0.10 -0.06 -0.30 -0.15 -0.06 8 1 0.01 -0.02 -0.01 0.02 -0.04 -0.06 0.11 -0.05 -0.05 9 1 -0.03 -0.03 0.00 0.09 -0.02 -0.02 0.09 -0.07 -0.02 10 1 0.04 0.05 0.04 0.02 0.04 0.01 0.13 0.02 0.03 11 1 -0.02 0.03 0.04 0.08 0.06 0.02 0.11 -0.02 0.00 12 6 0.04 0.05 -0.01 0.02 -0.03 -0.03 0.08 0.06 -0.01 13 1 -0.03 0.26 -0.10 -0.03 0.06 0.07 -0.05 0.43 -0.18 14 1 -0.06 -0.07 0.00 -0.02 0.22 -0.01 -0.13 -0.10 0.02 15 1 -0.06 -0.04 -0.03 -0.03 -0.24 0.16 -0.13 -0.16 -0.01 16 1 0.05 -0.09 0.03 0.17 0.11 -0.08 0.05 -0.22 0.00 17 1 -0.02 0.19 0.05 0.07 -0.32 0.03 -0.16 -0.05 -0.04 18 1 -0.08 -0.30 0.19 0.02 0.08 -0.13 -0.22 0.07 -0.10 19 1 -0.18 -0.10 -0.09 0.29 0.15 0.05 -0.04 -0.09 0.02 20 1 0.34 0.15 -0.05 -0.17 0.01 0.01 -0.22 -0.07 -0.03 21 1 -0.18 -0.26 -0.14 -0.32 -0.21 0.16 0.34 0.30 0.02 22 1 0.44 0.14 -0.07 -0.13 -0.15 0.15 -0.17 0.01 -0.03 23 1 -0.14 -0.26 -0.09 0.36 0.15 0.11 -0.03 0.12 0.01 19 20 21 A A A Frequencies -- 981.1056 1011.3026 1041.8692 Red. masses -- 1.2027 1.9535 2.4662 Frc consts -- 0.6821 1.1771 1.5772 IR Inten -- 2.6051 2.7526 0.6513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.05 -0.06 0.01 0.13 0.09 0.01 2 6 0.02 0.01 0.00 0.07 0.05 0.00 -0.19 -0.04 -0.04 3 6 0.03 0.01 0.01 0.08 0.05 0.00 0.02 -0.06 0.03 4 6 -0.02 0.00 -0.03 -0.05 -0.12 0.06 0.03 0.07 0.03 5 6 0.03 0.01 -0.03 0.11 -0.05 0.01 0.17 0.03 -0.01 6 6 -0.04 -0.01 0.05 -0.11 0.04 -0.02 -0.12 -0.07 -0.02 7 1 -0.18 -0.01 -0.15 -0.39 -0.23 0.01 -0.02 0.02 -0.01 8 1 -0.19 -0.07 -0.14 0.26 -0.05 -0.01 -0.26 -0.03 -0.02 9 1 0.29 0.08 -0.04 -0.10 -0.19 0.00 -0.19 0.00 -0.01 10 1 -0.11 0.08 0.11 0.50 -0.18 -0.19 0.14 0.05 0.02 11 1 0.36 -0.17 -0.11 0.10 0.06 0.01 0.25 -0.01 -0.03 12 6 -0.03 0.03 0.07 -0.05 0.09 -0.05 -0.06 -0.04 0.01 13 1 0.05 -0.07 -0.16 0.03 -0.15 0.07 0.05 -0.37 0.15 14 1 0.04 -0.41 0.03 0.09 0.26 -0.07 0.14 0.08 -0.02 15 1 0.03 0.36 -0.26 0.09 0.23 -0.03 0.12 0.16 0.01 16 1 0.12 -0.35 -0.06 -0.08 0.01 0.07 0.12 0.24 0.00 17 1 0.07 -0.03 0.01 -0.07 0.05 -0.04 -0.01 -0.09 0.02 18 1 0.02 0.03 -0.02 0.02 0.05 0.00 0.19 -0.06 0.05 19 1 0.09 0.00 0.02 -0.01 0.06 -0.02 -0.38 0.01 -0.07 20 1 0.01 0.02 -0.01 0.04 0.04 0.00 -0.26 -0.07 -0.02 21 1 -0.08 -0.06 0.03 0.04 0.05 -0.02 0.15 0.09 -0.03 22 1 -0.03 -0.04 0.03 -0.14 -0.03 -0.04 0.21 0.13 -0.02 23 1 0.05 0.01 0.02 -0.18 -0.05 -0.02 0.11 0.06 -0.01 22 23 24 A A A Frequencies -- 1071.7968 1080.1905 1096.1988 Red. masses -- 2.2152 1.4507 1.6928 Frc consts -- 1.4993 0.9973 1.1985 IR Inten -- 0.4205 0.3557 0.8265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 -0.02 -0.03 -0.07 0.06 -0.04 0.08 0.00 2 6 0.12 0.02 0.06 0.09 0.04 -0.05 0.03 -0.12 0.00 3 6 -0.10 0.02 -0.05 -0.08 -0.01 0.03 -0.07 0.09 0.01 4 6 0.01 0.07 -0.03 0.06 0.03 0.03 -0.06 0.09 0.01 5 6 0.17 0.08 0.04 -0.01 0.03 -0.04 0.05 -0.06 -0.04 6 6 -0.09 -0.11 -0.07 0.00 -0.02 0.03 -0.03 0.03 0.01 7 1 0.26 0.12 0.08 0.00 0.05 -0.07 -0.20 -0.10 -0.03 8 1 -0.35 0.03 0.08 -0.15 -0.03 -0.06 0.11 -0.03 -0.04 9 1 -0.44 0.03 0.01 0.14 0.08 -0.01 0.06 -0.07 -0.01 10 1 0.06 0.10 0.05 -0.13 0.12 0.13 0.20 -0.09 -0.08 11 1 0.10 0.10 0.05 0.13 -0.13 -0.07 0.21 -0.07 -0.08 12 6 0.01 -0.04 0.03 -0.02 -0.03 -0.03 0.04 -0.05 0.01 13 1 -0.01 0.04 -0.04 0.00 -0.14 0.14 -0.04 0.17 -0.02 14 1 -0.03 -0.13 0.04 0.06 0.19 -0.03 -0.10 -0.06 0.04 15 1 -0.01 -0.04 0.00 0.05 -0.05 0.09 -0.08 -0.22 0.06 16 1 -0.29 0.10 0.06 0.35 0.11 -0.06 -0.08 0.12 0.01 17 1 0.02 0.11 0.02 -0.48 -0.11 -0.11 -0.15 -0.04 -0.06 18 1 -0.29 0.00 -0.03 0.09 0.08 -0.08 0.32 0.14 -0.02 19 1 0.35 -0.09 0.07 -0.13 0.18 -0.05 0.11 0.01 0.06 20 1 0.10 0.08 -0.03 0.19 -0.06 0.11 0.34 -0.20 0.18 21 1 -0.04 0.00 0.06 0.17 0.10 -0.09 -0.25 -0.25 -0.04 22 1 -0.21 -0.11 0.03 -0.06 0.05 -0.10 0.34 0.07 0.05 23 1 -0.03 0.02 0.02 -0.34 -0.14 -0.06 0.14 -0.11 -0.01 25 26 27 A A A Frequencies -- 1165.2389 1184.0262 1211.2646 Red. masses -- 2.0201 2.2537 1.9876 Frc consts -- 1.6160 1.8616 1.7181 IR Inten -- 6.2709 0.3812 0.8330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.05 0.02 -0.06 -0.01 0.01 -0.01 -0.05 2 6 0.00 -0.11 0.08 0.00 0.08 0.03 -0.02 0.03 0.09 3 6 -0.09 0.08 -0.10 -0.05 -0.10 -0.06 0.04 -0.02 -0.08 4 6 0.17 -0.04 0.04 0.06 0.20 0.00 -0.07 0.00 0.16 5 6 -0.03 0.00 0.01 -0.01 -0.14 -0.04 0.01 0.04 -0.14 6 6 0.01 0.02 0.02 -0.01 0.09 0.02 0.00 -0.04 0.08 7 1 -0.06 -0.02 -0.01 -0.30 -0.14 -0.01 -0.03 0.07 -0.14 8 1 0.05 0.00 -0.01 0.33 -0.03 -0.06 -0.23 -0.08 -0.13 9 1 0.07 -0.01 0.00 0.16 -0.14 -0.01 0.27 0.13 -0.01 10 1 -0.10 0.02 0.03 0.03 -0.19 -0.16 0.14 0.13 0.18 11 1 -0.15 0.04 0.04 0.06 0.00 -0.07 0.08 -0.34 -0.14 12 6 -0.11 0.01 -0.03 -0.02 -0.06 0.07 0.04 -0.01 -0.08 13 1 0.04 -0.40 0.15 0.02 -0.12 0.01 -0.06 0.14 0.13 14 1 0.21 0.21 -0.08 0.03 -0.23 0.05 -0.09 0.30 -0.03 15 1 0.17 0.28 0.01 0.00 0.03 -0.02 -0.01 -0.25 0.16 16 1 0.29 -0.04 0.01 0.01 0.47 0.01 -0.11 0.02 0.17 17 1 -0.05 0.17 -0.05 0.12 0.10 0.06 0.04 0.19 0.00 18 1 -0.29 0.01 -0.03 -0.18 -0.18 0.06 0.00 -0.15 0.13 19 1 0.21 -0.22 0.09 0.05 -0.08 -0.01 0.03 -0.19 0.02 20 1 0.12 -0.05 0.01 -0.03 0.17 -0.10 -0.03 0.16 -0.12 21 1 -0.18 -0.13 0.06 0.12 0.12 0.06 -0.04 0.02 0.10 22 1 0.10 -0.05 0.10 -0.24 -0.08 -0.02 -0.14 -0.10 0.06 23 1 0.27 0.05 0.03 -0.05 0.09 0.02 0.14 0.13 0.03 28 29 30 A A A Frequencies -- 1287.7760 1319.0547 1331.8509 Red. masses -- 1.3090 1.2418 1.2525 Frc consts -- 1.2790 1.2730 1.3090 IR Inten -- 0.6396 2.1753 5.5763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.09 -0.01 0.01 0.05 -0.02 0.05 -0.02 2 6 0.02 -0.03 -0.09 0.00 -0.01 -0.02 0.08 -0.04 0.04 3 6 -0.01 0.00 0.01 0.01 -0.01 -0.04 0.08 -0.02 0.03 4 6 0.04 0.00 0.02 -0.03 0.03 0.07 0.02 0.01 -0.01 5 6 0.01 0.01 -0.07 -0.02 -0.02 0.04 0.02 -0.01 -0.02 6 6 0.00 -0.01 0.06 0.00 0.03 -0.07 0.00 0.02 0.00 7 1 -0.07 0.02 -0.09 0.04 -0.04 0.11 -0.05 -0.02 0.00 8 1 -0.09 -0.06 -0.09 0.17 0.07 0.10 0.06 0.00 -0.02 9 1 0.16 0.06 0.00 -0.16 -0.10 -0.01 -0.02 -0.04 0.00 10 1 0.12 0.03 0.04 -0.34 0.02 0.03 -0.28 0.06 0.06 11 1 -0.28 -0.08 0.01 0.59 -0.04 -0.11 0.05 -0.03 -0.03 12 6 -0.01 0.00 0.01 0.01 -0.01 -0.04 0.01 0.01 0.00 13 1 0.01 -0.03 -0.03 -0.02 0.01 0.07 0.03 -0.04 0.01 14 1 0.03 0.00 0.00 -0.02 0.13 -0.03 -0.02 -0.07 0.01 15 1 0.01 0.03 0.00 0.02 -0.09 0.08 -0.03 -0.04 0.01 16 1 -0.29 0.15 0.11 0.16 -0.25 0.03 -0.33 0.10 0.08 17 1 0.33 -0.05 0.08 0.13 0.08 0.02 -0.51 0.02 -0.11 18 1 -0.33 0.02 -0.06 -0.09 -0.05 0.01 -0.35 0.03 -0.08 19 1 0.33 0.19 0.06 0.32 0.04 0.07 -0.36 -0.03 -0.06 20 1 -0.34 -0.16 0.03 -0.31 -0.03 -0.04 -0.39 -0.01 -0.09 21 1 0.04 -0.04 -0.15 0.02 -0.02 -0.07 -0.16 -0.12 0.02 22 1 0.19 0.16 -0.08 0.10 0.08 -0.04 0.05 -0.03 0.08 23 1 -0.17 -0.19 -0.04 -0.09 -0.10 -0.01 0.07 -0.06 -0.02 31 32 33 A A A Frequencies -- 1353.4820 1361.2796 1389.9583 Red. masses -- 1.2087 1.0957 1.3167 Frc consts -- 1.3045 1.1963 1.4988 IR Inten -- 1.9278 2.3276 2.3705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 2 6 0.05 -0.02 0.02 -0.03 0.02 0.03 -0.06 -0.01 0.00 3 6 0.02 -0.02 -0.05 0.01 -0.01 -0.03 0.04 0.02 -0.02 4 6 -0.06 0.01 -0.01 0.03 0.01 -0.04 -0.03 -0.13 0.01 5 6 -0.05 0.03 0.03 0.02 -0.01 0.00 0.01 0.02 -0.02 6 6 0.00 -0.04 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 7 1 0.13 0.06 0.00 -0.05 -0.01 -0.02 -0.04 -0.04 -0.01 8 1 -0.08 0.00 0.04 -0.01 -0.01 -0.03 -0.01 0.02 0.00 9 1 0.04 0.09 -0.01 0.01 -0.01 0.01 -0.08 -0.03 0.01 10 1 0.52 -0.11 -0.13 -0.06 0.01 0.01 -0.31 0.09 0.07 11 1 0.01 0.01 0.02 -0.21 0.07 0.05 0.15 -0.09 -0.05 12 6 0.02 0.01 0.03 -0.01 0.00 0.00 0.02 0.00 0.05 13 1 0.04 -0.02 -0.03 0.01 -0.03 -0.05 -0.01 0.16 -0.14 14 1 -0.04 -0.13 0.03 0.05 0.02 -0.01 -0.01 -0.03 0.05 15 1 -0.07 -0.04 -0.03 0.01 0.02 -0.01 -0.02 0.11 -0.14 16 1 0.54 0.21 -0.18 -0.18 -0.15 0.02 0.10 0.76 -0.05 17 1 -0.17 0.12 -0.05 -0.44 0.08 -0.11 -0.14 0.03 -0.06 18 1 -0.08 -0.04 -0.01 0.54 -0.10 0.14 -0.06 -0.01 0.02 19 1 0.05 -0.04 0.02 0.46 -0.08 0.11 0.28 -0.04 0.07 20 1 -0.40 0.00 -0.10 -0.29 0.09 -0.11 0.16 0.00 0.03 21 1 -0.07 -0.06 -0.02 0.03 0.02 0.00 0.05 0.05 0.00 22 1 0.07 0.02 0.03 0.05 0.04 -0.02 0.03 0.02 -0.03 23 1 0.00 -0.07 -0.02 -0.08 -0.02 0.00 0.01 0.03 0.02 34 35 36 A A A Frequencies -- 1401.1173 1419.4633 1437.4140 Red. masses -- 1.4396 1.4106 1.2591 Frc consts -- 1.6650 1.6746 1.5327 IR Inten -- 0.1691 0.2414 0.4664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.02 -0.01 0.11 0.06 0.01 2 6 -0.02 0.00 0.00 0.12 0.01 0.03 -0.03 -0.01 -0.01 3 6 0.00 0.00 0.02 -0.12 0.01 -0.03 0.02 0.00 0.01 4 6 0.11 -0.02 -0.02 0.03 -0.06 0.01 0.01 0.02 0.00 5 6 -0.15 0.04 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 6 6 0.00 -0.04 -0.02 0.03 0.01 0.00 0.02 0.00 0.00 7 1 0.16 0.08 0.01 -0.09 -0.07 -0.03 -0.05 -0.05 -0.02 8 1 0.05 0.02 0.10 -0.08 0.03 -0.01 -0.09 0.02 0.01 9 1 0.01 0.12 -0.03 -0.11 -0.02 0.03 -0.07 0.01 0.02 10 1 0.40 -0.07 -0.10 -0.11 0.03 0.04 0.11 -0.02 -0.02 11 1 0.53 -0.19 -0.14 0.10 -0.04 -0.03 0.05 0.01 -0.01 12 6 -0.03 0.03 0.00 -0.01 -0.02 0.02 -0.01 -0.06 0.02 13 1 0.04 -0.14 -0.01 -0.04 0.12 -0.10 -0.09 0.22 -0.11 14 1 0.11 -0.13 -0.03 0.06 0.15 0.01 0.05 0.26 0.02 15 1 0.01 -0.02 0.09 0.06 0.17 -0.11 0.11 0.20 -0.14 16 1 -0.50 0.13 0.15 -0.05 0.23 0.02 -0.02 -0.06 0.00 17 1 -0.08 -0.05 -0.02 0.38 -0.05 0.09 -0.07 0.04 0.00 18 1 0.10 0.01 0.03 0.51 -0.06 0.12 -0.08 0.03 -0.05 19 1 0.04 0.00 0.01 -0.36 0.00 -0.09 0.06 -0.02 0.02 20 1 0.08 0.01 0.01 -0.39 0.02 -0.09 0.06 -0.02 0.03 21 1 0.02 0.03 0.01 -0.07 -0.05 0.00 -0.28 -0.39 0.06 22 1 0.00 0.00 -0.01 0.01 -0.04 0.07 -0.47 -0.07 0.09 23 1 0.00 0.03 0.01 0.02 -0.07 -0.03 -0.40 -0.18 -0.20 37 38 39 A A A Frequencies -- 1441.4380 1442.8320 1513.1749 Red. masses -- 1.2699 1.2346 1.0655 Frc consts -- 1.5546 1.5143 1.4374 IR Inten -- 2.3578 4.9881 1.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.05 0.02 0.00 0.00 -0.01 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 3 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.01 4 6 -0.01 -0.04 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.00 5 6 0.04 0.00 -0.01 0.01 0.00 0.00 -0.03 -0.03 -0.02 6 6 -0.12 -0.02 -0.01 0.06 0.02 0.01 0.00 0.01 0.01 7 1 0.36 0.27 0.17 -0.22 -0.13 -0.12 0.08 0.09 -0.03 8 1 0.46 -0.08 0.11 -0.24 0.02 -0.11 0.00 -0.09 -0.20 9 1 0.45 0.05 -0.15 -0.28 -0.06 0.10 -0.07 -0.17 0.04 10 1 -0.17 0.05 0.05 -0.10 0.01 -0.02 0.14 0.11 0.38 11 1 -0.07 0.01 0.02 -0.02 -0.05 0.00 0.12 0.39 -0.06 12 6 0.01 0.04 -0.01 0.01 0.10 -0.04 0.02 0.01 0.01 13 1 0.07 -0.13 0.02 0.14 -0.34 0.20 0.10 -0.20 0.02 14 1 -0.02 -0.15 -0.01 -0.06 -0.45 -0.04 -0.24 0.13 0.06 15 1 -0.09 -0.12 0.06 -0.13 -0.31 0.26 -0.21 -0.04 -0.26 16 1 0.02 0.12 -0.01 0.04 0.07 0.00 -0.04 0.01 0.02 17 1 0.10 -0.02 0.01 0.09 -0.02 0.01 0.01 0.15 0.06 18 1 0.14 -0.02 0.05 0.09 -0.02 0.04 0.05 0.09 -0.13 19 1 -0.02 -0.01 0.00 0.03 0.00 0.01 0.02 -0.31 -0.12 20 1 -0.03 0.00 0.00 0.03 0.00 0.00 -0.06 -0.18 0.27 21 1 -0.13 -0.17 0.03 -0.12 -0.17 0.03 -0.04 -0.05 0.01 22 1 -0.20 -0.04 0.05 -0.22 -0.03 0.04 0.00 0.07 -0.11 23 1 -0.17 -0.09 -0.09 -0.18 -0.08 -0.09 -0.03 0.12 0.03 40 41 42 A A A Frequencies -- 1517.0303 1524.1881 1527.1339 Red. masses -- 1.0661 1.0686 1.0437 Frc consts -- 1.4456 1.4627 1.4341 IR Inten -- 0.4643 2.4951 5.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 2 6 -0.01 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.04 -0.01 0.00 -0.06 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 5 6 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 7 1 0.07 0.03 0.05 0.04 0.02 0.03 0.10 -0.23 0.55 8 1 -0.05 -0.06 -0.15 -0.02 -0.03 -0.08 -0.36 0.10 -0.02 9 1 -0.01 -0.18 0.02 0.01 -0.10 0.00 0.32 -0.42 -0.07 10 1 0.15 0.10 0.37 0.03 0.04 0.11 0.05 0.00 -0.03 11 1 0.10 0.40 -0.05 0.02 0.10 -0.02 -0.02 -0.05 -0.01 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 13 1 -0.01 0.02 -0.01 -0.01 0.04 -0.06 -0.08 0.10 0.24 14 1 0.01 -0.01 0.00 0.13 -0.06 -0.03 -0.12 -0.15 0.00 15 1 0.01 0.00 0.01 0.05 -0.03 0.11 0.17 0.12 0.06 16 1 0.01 0.01 -0.01 -0.02 0.03 0.00 -0.04 0.04 0.00 17 1 -0.01 -0.33 -0.12 0.01 0.47 0.19 -0.02 0.02 0.00 18 1 -0.09 -0.19 0.28 0.13 0.27 -0.41 0.02 0.02 -0.02 19 1 -0.01 0.36 0.14 0.02 0.14 0.06 0.01 -0.06 -0.02 20 1 0.09 0.21 -0.31 0.07 0.09 -0.12 -0.03 -0.04 0.05 21 1 0.04 0.05 0.00 0.14 0.18 -0.06 -0.01 -0.06 -0.06 22 1 -0.01 -0.08 0.11 -0.01 -0.21 0.30 -0.04 0.06 -0.08 23 1 0.01 -0.12 -0.04 0.12 -0.36 -0.09 0.03 0.05 0.03 43 44 45 A A A Frequencies -- 1529.0964 1533.1676 1537.2918 Red. masses -- 1.0416 1.0497 1.0616 Frc consts -- 1.4348 1.4538 1.4782 IR Inten -- 6.2912 2.0692 8.7799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 0.01 -0.02 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.04 -0.03 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 7 1 0.02 -0.02 0.07 0.02 0.02 0.00 -0.20 -0.17 -0.05 8 1 -0.05 0.01 -0.02 0.00 -0.03 -0.06 0.04 0.19 0.45 9 1 0.03 -0.07 -0.01 -0.01 -0.06 0.01 0.07 0.46 -0.06 10 1 0.00 0.00 -0.01 0.03 0.05 0.16 0.05 0.08 0.29 11 1 0.00 -0.01 0.00 0.02 0.17 -0.02 0.01 0.30 -0.04 12 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 -0.03 13 1 0.00 0.01 -0.03 -0.03 0.17 -0.33 -0.10 0.12 0.31 14 1 0.04 -0.01 -0.01 0.55 -0.11 -0.12 -0.15 -0.19 0.00 15 1 0.01 -0.01 0.03 0.13 -0.12 0.38 0.20 0.14 0.09 16 1 0.01 0.00 0.00 0.04 0.02 -0.02 -0.01 0.05 -0.01 17 1 0.03 0.02 0.01 0.00 0.09 0.03 0.00 0.08 0.03 18 1 -0.02 0.02 -0.03 0.00 0.05 -0.07 0.03 0.04 -0.07 19 1 0.03 0.01 -0.01 -0.05 -0.05 -0.02 0.01 0.00 0.00 20 1 -0.03 -0.04 0.02 -0.03 -0.03 0.02 -0.03 -0.01 0.00 21 1 -0.14 0.22 0.65 -0.11 -0.16 -0.01 -0.03 -0.02 0.04 22 1 0.43 -0.13 0.20 -0.01 0.19 -0.28 0.03 0.03 -0.04 23 1 -0.46 0.16 -0.10 -0.04 0.30 0.10 -0.04 0.07 0.01 46 47 48 A A A Frequencies -- 1542.2494 1546.3440 3000.2509 Red. masses -- 1.0780 1.0516 1.0807 Frc consts -- 1.5107 1.4816 5.7313 IR Inten -- 2.3272 1.9361 8.9065 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.00 0.03 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 4 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.07 5 6 0.00 0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.02 6 6 0.00 0.00 0.02 -0.01 0.00 0.03 0.00 0.00 0.00 7 1 0.07 0.15 -0.12 0.12 0.26 -0.23 -0.01 0.02 0.01 8 1 0.10 -0.11 -0.18 0.19 -0.20 -0.30 0.00 -0.02 0.01 9 1 -0.10 -0.07 0.04 -0.17 -0.10 0.07 0.00 0.00 -0.01 10 1 -0.02 -0.03 -0.09 0.01 -0.01 -0.02 0.00 -0.03 0.02 11 1 0.01 -0.09 0.01 0.02 0.00 0.01 -0.07 -0.01 -0.30 12 6 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 0.00 0.01 13 1 -0.04 0.01 0.24 -0.18 0.29 0.33 -0.03 -0.01 0.00 14 1 -0.25 -0.02 0.04 -0.04 -0.25 -0.02 -0.02 0.00 -0.08 15 1 0.04 0.12 -0.11 0.36 0.21 0.21 0.02 -0.01 -0.01 16 1 -0.01 0.02 0.00 0.01 0.03 -0.02 0.24 0.02 0.86 17 1 0.01 0.22 0.09 -0.02 -0.09 -0.04 0.07 0.08 -0.27 18 1 0.08 0.13 -0.19 -0.02 -0.05 0.07 -0.01 0.08 0.06 19 1 -0.04 0.36 0.14 0.04 -0.20 -0.07 -0.01 -0.02 0.05 20 1 0.04 0.20 -0.33 -0.07 -0.12 0.18 0.00 -0.01 -0.01 21 1 -0.12 -0.16 0.05 0.03 0.06 0.00 0.00 0.00 0.00 22 1 0.02 0.20 -0.28 0.01 -0.06 0.09 0.00 0.00 0.00 23 1 -0.09 0.33 0.09 0.01 -0.10 -0.03 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 3015.7131 3021.2761 3037.6661 Red. masses -- 1.0658 1.0615 1.0542 Frc consts -- 5.7111 5.7091 5.7311 IR Inten -- 16.2495 30.8961 7.5341 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 -0.02 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 3 6 0.00 0.04 0.01 0.01 0.05 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.04 -0.03 0.01 0.02 0.03 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.03 -0.02 -0.02 0.03 0.02 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.05 0.01 0.00 0.05 0.01 0.00 0.02 10 1 0.06 0.46 -0.19 -0.03 -0.25 0.10 0.00 0.01 0.00 11 1 0.13 0.00 0.54 -0.12 -0.01 -0.52 -0.02 0.00 -0.07 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 -0.01 0.00 0.00 -0.04 -0.02 -0.01 0.12 0.04 0.02 14 1 -0.01 0.00 -0.05 0.01 0.00 0.08 -0.04 0.01 -0.22 15 1 0.00 0.00 0.00 0.04 -0.03 -0.03 -0.11 0.10 0.08 16 1 0.08 0.01 0.30 0.01 0.00 0.03 -0.01 0.00 -0.02 17 1 -0.04 -0.04 0.16 -0.11 -0.12 0.41 -0.03 -0.03 0.10 18 1 0.03 -0.44 -0.31 0.03 -0.50 -0.36 0.00 -0.09 -0.06 19 1 0.00 0.00 -0.01 0.02 0.03 -0.10 -0.12 -0.16 0.52 20 1 -0.01 0.08 0.05 -0.02 0.13 0.10 0.07 -0.49 -0.35 21 1 0.02 -0.02 0.01 0.04 -0.04 0.02 0.11 -0.08 0.05 22 1 0.00 0.02 0.02 -0.01 0.05 0.04 -0.03 0.24 0.18 23 1 0.01 0.01 -0.03 0.01 0.02 -0.06 0.07 0.08 -0.27 52 53 54 A A A Frequencies -- 3039.9923 3043.1643 3049.8722 Red. masses -- 1.0397 1.0404 1.0970 Frc consts -- 5.6609 5.6766 6.0119 IR Inten -- 52.6738 25.7871 12.2690 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.04 3 6 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.01 -0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 0.01 6 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.29 -0.35 -0.22 0.01 -0.01 -0.01 8 1 0.00 -0.01 0.00 0.08 0.39 -0.19 -0.01 -0.03 0.01 9 1 0.00 0.00 0.01 0.16 0.04 0.67 0.00 0.00 0.01 10 1 0.00 0.01 0.00 0.02 0.16 -0.06 0.03 0.25 -0.09 11 1 -0.02 0.00 -0.08 -0.02 -0.01 -0.09 -0.02 -0.01 -0.06 12 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 13 1 0.07 0.02 0.01 -0.09 -0.03 -0.02 -0.09 -0.03 -0.02 14 1 -0.03 0.01 -0.13 0.02 0.00 0.10 0.03 -0.01 0.14 15 1 -0.07 0.06 0.05 0.05 -0.04 -0.04 0.05 -0.04 -0.04 16 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.05 0.00 0.18 17 1 -0.02 -0.02 0.07 0.02 0.03 -0.08 -0.16 -0.21 0.63 18 1 0.01 -0.14 -0.10 0.00 -0.01 -0.01 -0.02 0.35 0.23 19 1 -0.06 -0.08 0.24 -0.01 -0.01 0.04 0.07 0.10 -0.27 20 1 0.03 -0.19 -0.14 0.00 -0.01 -0.01 0.03 -0.28 -0.19 21 1 -0.35 0.29 -0.17 -0.01 0.01 0.00 -0.02 0.02 -0.01 22 1 0.05 -0.43 -0.31 0.00 -0.01 0.00 0.00 0.02 0.01 23 1 -0.13 -0.15 0.49 0.00 0.00 0.00 -0.02 -0.03 0.07 55 56 57 A A A Frequencies -- 3050.7745 3054.0609 3074.4122 Red. masses -- 1.0438 1.0965 1.1034 Frc consts -- 5.7238 6.0259 6.1446 IR Inten -- 32.3044 47.8480 16.6921 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 0.04 2 6 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.07 3 6 0.00 0.00 0.02 0.00 0.00 0.01 0.01 -0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.06 0.06 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.06 0.07 0.04 -0.07 0.08 0.04 0.01 -0.01 0.00 8 1 -0.01 -0.05 0.03 -0.05 -0.23 0.11 0.00 0.01 0.00 9 1 -0.03 -0.01 -0.14 -0.01 0.00 -0.03 0.00 0.00 -0.01 10 1 0.00 0.02 0.00 0.09 0.69 -0.25 0.00 0.02 -0.01 11 1 0.00 0.00 0.02 -0.12 -0.02 -0.49 0.00 0.00 0.02 12 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.01 0.01 13 1 -0.39 -0.15 -0.07 0.07 0.03 0.01 -0.06 -0.02 -0.01 14 1 0.13 -0.03 0.65 0.00 0.00 0.00 -0.01 0.00 -0.05 15 1 0.27 -0.24 -0.21 -0.03 0.02 0.02 0.09 -0.07 -0.06 16 1 0.00 0.00 -0.02 -0.05 -0.01 -0.21 0.02 0.00 0.05 17 1 0.04 0.05 -0.14 0.05 0.06 -0.18 -0.08 -0.11 0.33 18 1 0.01 -0.09 -0.06 0.00 0.00 0.00 -0.01 0.22 0.15 19 1 -0.06 -0.08 0.25 -0.01 -0.01 0.02 -0.12 -0.19 0.53 20 1 0.03 -0.18 -0.13 -0.01 0.10 0.07 -0.06 0.42 0.28 21 1 -0.04 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.24 -0.17 23 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.07 0.09 -0.27 58 59 60 A A A Frequencies -- 3105.0091 3105.4403 3110.0571 Red. masses -- 1.1028 1.1010 1.1016 Frc consts -- 6.2645 6.2558 6.2779 IR Inten -- 28.6495 49.4633 34.9211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.07 0.00 0.00 -0.01 -0.05 0.07 -0.04 2 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.02 -0.03 -0.08 0.00 -0.01 0.00 7 1 -0.04 0.05 0.03 -0.42 0.49 0.29 -0.03 0.03 0.02 8 1 -0.01 -0.04 0.02 -0.03 -0.17 0.06 0.01 0.05 -0.02 9 1 0.02 0.01 0.09 0.16 0.03 0.63 0.00 0.00 -0.01 10 1 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 0.01 0.00 11 1 0.01 0.00 0.02 0.03 0.00 0.12 0.00 0.00 0.00 12 6 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 13 1 0.12 0.05 0.01 -0.02 -0.01 0.00 -0.09 -0.03 -0.01 14 1 0.04 -0.01 0.19 -0.01 0.00 -0.03 -0.01 0.00 -0.05 15 1 -0.13 0.11 0.09 0.04 -0.04 -0.03 0.01 -0.01 0.00 16 1 0.01 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 17 1 0.02 0.03 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 18 1 0.01 -0.07 -0.04 0.00 0.01 0.01 0.00 -0.01 -0.01 19 1 0.06 0.08 -0.23 -0.01 -0.01 0.03 -0.02 -0.02 0.07 20 1 0.02 -0.20 -0.14 0.00 0.02 0.01 0.01 -0.06 -0.04 21 1 0.03 -0.02 0.03 -0.02 0.01 -0.01 0.63 -0.48 0.30 22 1 0.05 -0.51 -0.36 -0.01 0.06 0.04 0.02 -0.26 -0.21 23 1 0.15 0.19 -0.55 -0.01 -0.02 0.05 -0.10 -0.10 0.34 61 62 63 A A A Frequencies -- 3112.4622 3117.8361 3124.9075 Red. masses -- 1.1005 1.1006 1.1010 Frc consts -- 6.2815 6.3033 6.3347 IR Inten -- 78.7833 63.0801 36.5292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 6 6 -0.01 0.04 -0.02 0.01 -0.06 0.02 0.00 -0.04 0.02 7 1 0.13 -0.15 -0.10 -0.21 0.23 0.16 -0.11 0.12 0.08 8 1 -0.08 -0.34 0.17 0.12 0.55 -0.27 0.08 0.35 -0.17 9 1 0.03 0.02 0.13 -0.03 -0.02 -0.15 -0.03 -0.02 -0.11 10 1 -0.01 -0.08 0.03 0.01 0.10 -0.04 0.01 0.06 -0.02 11 1 0.02 0.00 0.07 -0.01 0.00 -0.03 -0.01 0.00 -0.03 12 6 -0.04 -0.03 -0.06 0.02 -0.03 -0.05 -0.08 0.01 0.02 13 1 0.54 0.22 0.08 0.04 0.01 -0.01 0.57 0.24 0.11 14 1 0.09 -0.03 0.51 0.07 -0.02 0.33 -0.02 0.00 -0.02 15 1 -0.14 0.11 0.08 -0.36 0.32 0.25 0.40 -0.36 -0.30 16 1 0.03 0.00 0.10 0.01 0.00 0.04 0.00 0.00 -0.01 17 1 -0.02 -0.02 0.06 -0.01 -0.01 0.03 0.00 0.00 -0.01 18 1 0.00 0.03 0.02 0.00 0.03 0.02 0.00 -0.01 -0.01 19 1 -0.03 -0.05 0.14 -0.02 -0.03 0.08 0.01 0.01 -0.02 20 1 -0.01 0.09 0.06 -0.01 0.09 0.06 0.01 -0.06 -0.04 21 1 0.07 -0.05 0.03 -0.02 0.01 -0.01 0.01 -0.01 0.01 22 1 -0.01 0.08 0.05 -0.01 0.07 0.05 0.00 -0.03 -0.02 23 1 -0.05 -0.06 0.17 -0.02 -0.02 0.06 0.00 0.01 -0.02 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 318.904150 1626.146933 1813.141331 X 0.999994 0.003485 0.000152 Y -0.003484 0.999982 -0.004795 Z -0.000169 0.004795 0.999988 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27160 0.05326 0.04777 Rotational constants (GHZ): 5.65920 1.10983 0.99537 1 imaginary frequencies ignored. Zero-point vibrational energy 574034.6 (Joules/Mol) 137.19755 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.45 166.94 277.29 323.10 351.79 (Kelvin) 368.30 434.02 469.47 533.94 598.86 798.37 1054.98 1117.05 1161.13 1255.77 1272.35 1356.44 1411.59 1455.04 1499.02 1542.07 1554.15 1577.18 1676.52 1703.55 1742.74 1852.82 1897.82 1916.23 1947.36 1958.58 1999.84 2015.89 2042.29 2068.12 2073.91 2075.91 2177.12 2182.67 2192.96 2197.20 2200.03 2205.88 2211.82 2218.95 2224.84 4316.69 4338.93 4346.94 4370.52 4373.87 4378.43 4388.08 4389.38 4394.11 4423.39 4467.41 4468.03 4474.67 4478.13 4485.87 4496.04 Zero-point correction= 0.218638 (Hartree/Particle) Thermal correction to Energy= 0.227418 Thermal correction to Enthalpy= 0.228362 Thermal correction to Gibbs Free Energy= 0.185737 Sum of electronic and zero-point Energies= -276.170271 Sum of electronic and thermal Energies= -276.161492 Sum of electronic and thermal Enthalpies= -276.160548 Sum of electronic and thermal Free Energies= -276.203173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 142.707 32.518 89.712 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.722 Rotational 0.889 2.981 28.332 Vibrational 140.929 26.556 21.658 Vibration 1 0.602 1.957 3.676 Vibration 2 0.608 1.936 3.165 Vibration 3 0.635 1.850 2.201 Vibration 4 0.649 1.804 1.922 Vibration 5 0.660 1.772 1.770 Vibration 6 0.666 1.753 1.689 Vibration 7 0.694 1.671 1.408 Vibration 8 0.710 1.623 1.278 Vibration 9 0.743 1.532 1.075 Vibration 10 0.779 1.435 0.905 Vibration 11 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.369184D-85 -85.432757 -196.716192 Total V=0 0.136028D+16 15.133630 34.846470 Vib (Bot) 0.270085D-98 -98.568499 -226.962357 Vib (Bot) 1 0.230325D+01 0.362341 0.834321 Vib (Bot) 2 0.176283D+01 0.246210 0.566920 Vib (Bot) 3 0.103745D+01 0.015967 0.036766 Vib (Bot) 4 0.879114D+00 -0.055955 -0.128841 Vib (Bot) 5 0.800281D+00 -0.096757 -0.222792 Vib (Bot) 6 0.760269D+00 -0.119033 -0.274083 Vib (Bot) 7 0.629840D+00 -0.200770 -0.462290 Vib (Bot) 8 0.573929D+00 -0.241142 -0.555249 Vib (Bot) 9 0.490210D+00 -0.309618 -0.712922 Vib (Bot) 10 0.423072D+00 -0.373586 -0.860213 Vib (Bot) 11 0.281483D+00 -0.550549 -1.267685 Vib (V=0) 0.995147D+02 1.997887 4.600305 Vib (V=0) 1 0.285690D+01 0.455894 1.049735 Vib (V=0) 2 0.233237D+01 0.367797 0.846883 Vib (V=0) 3 0.165165D+01 0.217919 0.501776 Vib (V=0) 4 0.151136D+01 0.179367 0.413007 Vib (V=0) 5 0.144364D+01 0.159458 0.367166 Vib (V=0) 6 0.140995D+01 0.149204 0.343554 Vib (V=0) 7 0.130418D+01 0.115336 0.265571 Vib (V=0) 8 0.126118D+01 0.100777 0.232048 Vib (V=0) 9 0.120022D+01 0.079260 0.182504 Vib (V=0) 10 0.115497D+01 0.062572 0.144077 Vib (V=0) 11 0.107379D+01 0.030918 0.071192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393795D+08 7.595270 17.488756 Rotational 0.347114D+06 5.540472 12.757409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014710 0.000001459 0.000007827 2 6 0.000030227 -0.001057661 -0.000049128 3 6 -0.000069036 0.001957687 0.000102245 4 6 0.000078110 -0.001913892 -0.000111059 5 6 0.000005117 0.000000923 -0.000000378 6 6 0.000009561 0.000002130 -0.000007387 7 1 0.000008534 0.000004008 -0.000011144 8 1 0.000013661 -0.000001354 -0.000001324 9 1 0.000014615 0.000004129 -0.000010262 10 1 0.000000248 0.000006692 -0.000009332 11 1 -0.000002554 0.000002210 -0.000001292 12 6 -0.000037950 0.001011252 0.000062236 13 1 0.000013494 -0.000006260 0.000001476 14 1 0.000008252 -0.000009752 0.000007092 15 1 0.000008850 -0.000007514 0.000005472 16 1 0.000007484 0.000002244 -0.000005995 17 1 -0.000004903 0.000004532 -0.000005280 18 1 -0.000008085 0.000003213 -0.000005344 19 1 -0.000008737 -0.000001355 0.000010914 20 1 -0.000000546 -0.000003461 0.000006945 21 1 -0.000017435 -0.000003138 0.000007952 22 1 -0.000020551 0.000000936 0.000004998 23 1 -0.000013646 0.000002970 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957687 RMS 0.000374603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000892387 RMS 0.000142730 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 --- 0.00222 0.00230 0.00266 0.00366 0.00438 Eigenvalues --- 0.01199 0.03382 0.03544 0.03842 0.04026 Eigenvalues --- 0.04068 0.04155 0.04510 0.04653 0.04727 Eigenvalues --- 0.04760 0.04766 0.04803 0.04888 0.05174 Eigenvalues --- 0.07164 0.07593 0.08071 0.10231 0.10989 Eigenvalues --- 0.12384 0.12563 0.12579 0.12789 0.12956 Eigenvalues --- 0.13900 0.14097 0.14744 0.16171 0.16204 Eigenvalues --- 0.17247 0.18156 0.20879 0.22426 0.24291 Eigenvalues --- 0.27262 0.27763 0.28627 0.29631 0.30536 Eigenvalues --- 0.31971 0.32369 0.32439 0.32806 0.32822 Eigenvalues --- 0.33267 0.33419 0.33460 0.33562 0.33606 Eigenvalues --- 0.33644 0.33787 0.33983 0.34547 0.34565 Eigenvalues --- 0.34817 0.353781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 73.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89680 0.00000 0.00000 -0.00001 -0.00001 2.89679 R2 2.07126 0.00000 0.00000 0.00000 0.00000 2.07127 R3 2.07344 0.00000 0.00000 -0.00001 -0.00001 2.07343 R4 2.07348 0.00000 0.00000 0.00000 0.00000 2.07349 R5 2.90445 0.00000 0.00000 0.00001 0.00001 2.90447 R6 2.07434 0.00000 0.00000 0.00001 0.00001 2.07435 R7 2.07464 0.00000 0.00000 -0.00001 -0.00001 2.07463 R8 2.96113 -0.00001 0.00000 -0.00003 -0.00003 2.96110 R9 2.07604 0.00000 0.00000 0.00000 0.00000 2.07603 R10 2.07806 0.00000 0.00000 0.00000 0.00000 2.07805 R11 2.91791 0.00000 0.00000 0.00000 0.00000 2.91791 R12 2.90694 0.00001 0.00000 0.00003 0.00003 2.90698 R13 2.07947 0.00000 0.00000 0.00000 0.00000 2.07947 R14 2.89648 0.00000 0.00000 -0.00001 -0.00001 2.89647 R15 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 R16 2.08006 0.00000 0.00000 0.00000 0.00000 2.08007 R17 2.07138 0.00000 0.00000 0.00000 0.00000 2.07138 R18 2.06990 0.00000 0.00000 0.00000 0.00000 2.06990 R19 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R20 2.06913 0.00000 0.00000 -0.00001 -0.00001 2.06913 R21 2.07365 0.00000 0.00000 -0.00001 -0.00001 2.07364 R22 2.06883 0.00000 0.00000 0.00000 0.00000 2.06883 A1 1.94489 0.00000 0.00000 0.00002 0.00002 1.94491 A2 1.94076 0.00000 0.00000 -0.00001 -0.00001 1.94075 A3 1.94073 0.00000 0.00000 0.00000 0.00000 1.94073 A4 1.87990 0.00000 0.00000 0.00000 0.00000 1.87989 A5 1.87958 0.00000 0.00000 -0.00001 -0.00001 1.87957 A6 1.87486 0.00000 0.00000 0.00000 0.00000 1.87486 A7 1.95411 0.00000 0.00000 0.00000 0.00000 1.95412 A8 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A9 1.90299 0.00000 0.00000 0.00001 0.00001 1.90300 A10 1.92083 0.00000 0.00000 0.00000 0.00000 1.92083 A11 1.92471 0.00000 0.00000 -0.00002 -0.00002 1.92469 A12 1.85290 0.00000 0.00000 0.00001 0.00001 1.85291 A13 2.06335 -0.00001 0.00000 -0.00004 -0.00004 2.06331 A14 1.88726 -0.00034 0.00000 -0.00002 -0.00002 1.88724 A15 1.87044 0.00035 0.00000 0.00002 0.00002 1.87046 A16 1.90071 0.00001 0.00000 0.00000 0.00000 1.90072 A17 1.89366 0.00000 0.00000 0.00004 0.00004 1.89370 A18 1.83527 0.00000 0.00000 0.00000 0.00000 1.83527 A19 1.91930 0.00002 0.00000 0.00002 0.00002 1.91933 A20 1.99947 0.00011 0.00000 0.00000 0.00000 1.99948 A21 1.87079 0.00000 0.00000 0.00000 0.00000 1.87079 A22 1.95214 -0.00039 0.00000 0.00000 0.00000 1.95214 A23 1.86085 -0.00001 0.00000 0.00000 0.00000 1.86084 A24 1.85294 0.00029 0.00000 -0.00002 -0.00002 1.85292 A25 2.01406 0.00000 0.00000 0.00002 0.00002 2.01408 A26 1.88737 0.00000 0.00000 -0.00001 -0.00001 1.88737 A27 1.89847 0.00000 0.00000 0.00000 0.00000 1.89846 A28 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A29 1.91232 0.00000 0.00000 -0.00001 -0.00001 1.91232 A30 1.84817 0.00000 0.00000 0.00000 0.00000 1.84817 A31 1.93432 0.00000 0.00000 -0.00003 -0.00003 1.93430 A32 1.95823 0.00000 0.00000 0.00002 0.00002 1.95825 A33 1.93905 0.00000 0.00000 0.00001 0.00001 1.93906 A34 1.87305 0.00000 0.00000 0.00000 0.00000 1.87305 A35 1.87722 0.00000 0.00000 0.00000 0.00000 1.87722 A36 1.87844 0.00000 0.00000 0.00000 0.00000 1.87844 A37 1.93333 0.00000 0.00000 0.00000 0.00000 1.93333 A38 1.95251 0.00000 0.00000 -0.00003 -0.00003 1.95248 A39 1.95013 0.00000 0.00000 0.00000 0.00000 1.95013 A40 1.87446 0.00000 0.00000 0.00001 0.00001 1.87447 A41 1.86974 0.00000 0.00000 0.00001 0.00001 1.86975 A42 1.87977 0.00000 0.00000 0.00001 0.00001 1.87978 D1 3.14155 0.00000 0.00000 -0.00011 -0.00011 3.14145 D2 -1.01025 0.00000 0.00000 -0.00011 -0.00011 -1.01036 D3 1.00693 0.00000 0.00000 -0.00009 -0.00009 1.00684 D4 -1.04404 0.00000 0.00000 -0.00010 -0.00010 -1.04414 D5 1.08734 0.00000 0.00000 -0.00011 -0.00011 1.08724 D6 3.10452 0.00000 0.00000 -0.00009 -0.00009 3.10444 D7 1.04438 0.00000 0.00000 -0.00011 -0.00011 1.04427 D8 -3.10742 0.00000 0.00000 -0.00012 -0.00012 -3.10754 D9 -1.09024 0.00000 0.00000 -0.00010 -0.00010 -1.09034 D10 3.11226 0.00019 0.00000 -0.00004 -0.00004 3.11222 D11 -1.00257 -0.00010 0.00000 -0.00008 -0.00008 -1.00265 D12 0.96784 -0.00009 0.00000 -0.00008 -0.00008 0.96775 D13 0.98973 0.00019 0.00000 -0.00004 -0.00004 0.98969 D14 -3.12510 -0.00010 0.00000 -0.00008 -0.00008 -3.12518 D15 -1.15470 -0.00009 0.00000 -0.00008 -0.00008 -1.15478 D16 -1.04874 0.00019 0.00000 -0.00003 -0.00003 -1.04878 D17 1.11961 -0.00010 0.00000 -0.00008 -0.00008 1.11953 D18 3.09002 -0.00009 0.00000 -0.00008 -0.00008 3.08994 D19 -2.21607 -0.00047 0.00000 -0.00002 -0.00002 -2.21609 D20 0.00000 -0.00089 0.00000 0.00000 0.00000 0.00000 D21 2.05082 -0.00047 0.00000 -0.00002 -0.00002 2.05079 D22 1.90542 0.00000 0.00000 0.00004 0.00004 1.90547 D23 -2.16169 -0.00043 0.00000 0.00006 0.00006 -2.16163 D24 -0.11087 0.00000 0.00000 0.00004 0.00004 -0.11084 D25 -0.08336 -0.00001 0.00000 0.00002 0.00002 -0.08335 D26 2.13271 -0.00043 0.00000 0.00003 0.00003 2.13274 D27 -2.09966 0.00000 0.00000 0.00001 0.00001 -2.09965 D28 -2.98400 -0.00005 0.00000 -0.00005 -0.00005 -2.98404 D29 -0.85705 -0.00005 0.00000 -0.00004 -0.00004 -0.85710 D30 1.14246 -0.00005 0.00000 -0.00005 -0.00005 1.14241 D31 1.05688 0.00009 0.00000 -0.00007 -0.00007 1.05682 D32 -3.09936 0.00009 0.00000 -0.00006 -0.00006 -3.09943 D33 -1.09985 0.00009 0.00000 -0.00007 -0.00007 -1.09992 D34 -0.96142 -0.00004 0.00000 -0.00004 -0.00004 -0.96146 D35 1.16552 -0.00004 0.00000 -0.00003 -0.00003 1.16549 D36 -3.11815 -0.00004 0.00000 -0.00004 -0.00004 -3.11819 D37 3.03162 0.00016 0.00000 -0.00004 -0.00004 3.03158 D38 -1.16079 0.00016 0.00000 -0.00004 -0.00004 -1.16083 D39 0.94839 0.00016 0.00000 -0.00005 -0.00005 0.94835 D40 -1.05246 -0.00006 0.00000 -0.00001 -0.00001 -1.05246 D41 1.03831 -0.00006 0.00000 -0.00001 -0.00001 1.03831 D42 -3.13568 -0.00006 0.00000 -0.00002 -0.00002 -3.13570 D43 0.97066 -0.00010 0.00000 -0.00003 -0.00003 0.97064 D44 3.06143 -0.00010 0.00000 -0.00003 -0.00003 3.06140 D45 -1.11257 -0.00010 0.00000 -0.00003 -0.00003 -1.11260 D46 3.05021 0.00000 0.00000 -0.00008 -0.00008 3.05013 D47 -1.13947 0.00000 0.00000 -0.00009 -0.00009 -1.13956 D48 0.96419 0.00000 0.00000 -0.00007 -0.00007 0.96412 D49 0.92801 0.00000 0.00000 -0.00008 -0.00008 0.92793 D50 3.02151 0.00000 0.00000 -0.00009 -0.00009 3.02142 D51 -1.15801 0.00000 0.00000 -0.00007 -0.00007 -1.15808 D52 -1.08356 0.00000 0.00000 -0.00008 -0.00008 -1.08363 D53 1.00994 0.00000 0.00000 -0.00008 -0.00008 1.00986 D54 3.11361 0.00000 0.00000 -0.00007 -0.00007 3.11354 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.386713D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5329 -DE/DX = 0.0 ! ! R2 R(1,21) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0972 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,19) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,20) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.567 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0986 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5441 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5383 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1004 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5328 -DE/DX = 0.0 ! ! R15 R(5,10) 1.099 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1007 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0953 -DE/DX = 0.0 ! ! R19 R(6,9) 1.0976 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0949 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0973 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0948 -DE/DX = 0.0 ! ! A1 A(2,1,21) 111.4339 -DE/DX = 0.0 ! ! A2 A(2,1,22) 111.1975 -DE/DX = 0.0 ! ! A3 A(2,1,23) 111.1955 -DE/DX = 0.0 ! ! A4 A(21,1,22) 107.7101 -DE/DX = 0.0 ! ! A5 A(21,1,23) 107.6919 -DE/DX = 0.0 ! ! A6 A(22,1,23) 107.4214 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9624 -DE/DX = 0.0 ! ! A8 A(1,2,19) 109.1714 -DE/DX = 0.0 ! ! A9 A(1,2,20) 109.0334 -DE/DX = 0.0 ! ! A10 A(3,2,19) 110.0555 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.278 -DE/DX = 0.0 ! ! A12 A(19,2,20) 106.1633 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.2211 -DE/DX = 0.0 ! ! A14 A(2,3,17) 108.1322 -DE/DX = -0.0003 ! ! A15 A(2,3,18) 107.1682 -DE/DX = 0.0004 ! ! A16 A(4,3,17) 108.9029 -DE/DX = 0.0 ! ! A17 A(4,3,18) 108.4988 -DE/DX = 0.0 ! ! A18 A(17,3,18) 105.1531 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9679 -DE/DX = 0.0 ! ! A20 A(3,4,12) 114.5614 -DE/DX = 0.0001 ! ! A21 A(3,4,16) 107.1884 -DE/DX = 0.0 ! ! A22 A(5,4,12) 111.8493 -DE/DX = -0.0004 ! ! A23 A(5,4,16) 106.6186 -DE/DX = 0.0 ! ! A24 A(12,4,16) 106.1658 -DE/DX = 0.0003 ! ! A25 A(4,5,6) 115.3972 -DE/DX = 0.0 ! ! A26 A(4,5,10) 108.1385 -DE/DX = 0.0 ! ! A27 A(4,5,11) 108.7741 -DE/DX = 0.0 ! ! A28 A(6,5,10) 108.6434 -DE/DX = 0.0 ! ! A29 A(6,5,11) 109.5681 -DE/DX = 0.0 ! ! A30 A(10,5,11) 105.8925 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.8285 -DE/DX = 0.0 ! ! A32 A(5,6,8) 112.1986 -DE/DX = 0.0 ! ! A33 A(5,6,9) 111.0994 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.3179 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.557 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.6264 -DE/DX = 0.0 ! ! A37 A(4,12,13) 110.7718 -DE/DX = 0.0 ! ! A38 A(4,12,14) 111.8705 -DE/DX = 0.0 ! ! A39 A(4,12,15) 111.7343 -DE/DX = 0.0 ! ! A40 A(13,12,14) 107.3986 -DE/DX = 0.0 ! ! A41 A(13,12,15) 107.1283 -DE/DX = 0.0 ! ! A42 A(14,12,15) 107.7029 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 179.9977 -DE/DX = 0.0 ! ! D2 D(21,1,2,19) -57.8832 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 57.6928 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) -59.8189 -DE/DX = 0.0 ! ! D5 D(22,1,2,19) 62.3002 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 177.8762 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) 59.8388 -DE/DX = 0.0 ! ! D8 D(23,1,2,19) -178.0421 -DE/DX = 0.0 ! ! D9 D(23,1,2,20) -62.4662 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 178.3195 -DE/DX = 0.0002 ! ! D11 D(1,2,3,17) -57.4428 -DE/DX = -0.0001 ! ! D12 D(1,2,3,18) 55.453 -DE/DX = -0.0001 ! ! D13 D(19,2,3,4) 56.7072 -DE/DX = 0.0002 ! ! D14 D(19,2,3,17) -179.0551 -DE/DX = -0.0001 ! ! D15 D(19,2,3,18) -66.1593 -DE/DX = -0.0001 ! ! D16 D(20,2,3,4) -60.0885 -DE/DX = 0.0002 ! ! D17 D(20,2,3,17) 64.1492 -DE/DX = -0.0001 ! ! D18 D(20,2,3,18) 177.045 -DE/DX = -0.0001 ! ! D19 D(2,3,4,5) -126.9716 -DE/DX = -0.0005 ! ! D20 D(2,3,4,12) -0.0001 -DE/DX = -0.0009 ! ! D21 D(2,3,4,16) 117.503 -DE/DX = -0.0005 ! ! D22 D(17,3,4,5) 109.1727 -DE/DX = 0.0 ! ! D23 D(17,3,4,12) -123.8558 -DE/DX = -0.0004 ! ! D24 D(17,3,4,16) -6.3526 -DE/DX = 0.0 ! ! D25 D(18,3,4,5) -4.7764 -DE/DX = 0.0 ! ! D26 D(18,3,4,12) 122.1952 -DE/DX = -0.0004 ! ! D27 D(18,3,4,16) -120.3017 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -170.9703 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) -49.1056 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 65.4579 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) 60.5549 -DE/DX = 0.0001 ! ! D32 D(12,4,5,10) -177.5804 -DE/DX = 0.0001 ! ! D33 D(12,4,5,11) -63.0169 -DE/DX = 0.0001 ! ! D34 D(16,4,5,6) -55.0853 -DE/DX = 0.0 ! ! D35 D(16,4,5,10) 66.7794 -DE/DX = 0.0 ! ! D36 D(16,4,5,11) -178.6571 -DE/DX = 0.0 ! ! D37 D(3,4,12,13) 173.6992 -DE/DX = 0.0002 ! ! D38 D(3,4,12,14) -66.5085 -DE/DX = 0.0002 ! ! D39 D(3,4,12,15) 54.339 -DE/DX = 0.0002 ! ! D40 D(5,4,12,13) -60.3012 -DE/DX = -0.0001 ! ! D41 D(5,4,12,14) 59.4911 -DE/DX = -0.0001 ! ! D42 D(5,4,12,15) -179.6614 -DE/DX = -0.0001 ! ! D43 D(16,4,12,13) 55.6148 -DE/DX = -0.0001 ! ! D44 D(16,4,12,14) 175.4071 -DE/DX = -0.0001 ! ! D45 D(16,4,12,15) -63.7454 -DE/DX = -0.0001 ! ! D46 D(4,5,6,7) 174.7643 -DE/DX = 0.0 ! ! D47 D(4,5,6,8) -65.2871 -DE/DX = 0.0 ! ! D48 D(4,5,6,9) 55.2441 -DE/DX = 0.0 ! ! D49 D(10,5,6,7) 53.1711 -DE/DX = 0.0 ! ! D50 D(10,5,6,8) 173.1197 -DE/DX = 0.0 ! ! D51 D(10,5,6,9) -66.3491 -DE/DX = 0.0 ! ! D52 D(11,5,6,7) -62.0832 -DE/DX = 0.0 ! ! D53 D(11,5,6,8) 57.8655 -DE/DX = 0.0 ! ! 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FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 8 minutes 41.7 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 20:27:15 2019.