Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11208. 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: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.69931 1.83017 -2.28944 C -0.62282 1.25112 0.07562 C -0.29099 1.33003 -2.31931 H 0.197 1.21896 -3.28009 C 0.27427 1.05726 -1.13169 H 1.28053 0.69624 -0.97985 H -0.16616 0.97795 1.04729 H -2.12185 2.05711 -3.2837 C -2.39529 4.15193 -1.52312 H -2.46722 4.92599 -0.772 H -2.85825 4.4329 -2.45828 C -1.21988 3.56014 0.99117 H -0.8034 3.38614 1.97425 H -1.65733 4.54504 0.88822 S -2.66821 0.44133 -1.46579 O -1.70726 0.30532 -0.06603 O -2.51707 -0.84493 -2.13018 C -1.20518 2.64824 0.01733 C -1.81559 2.96571 -1.3185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4948 estimate D2E/DX2 ! ! R2 R(1,8) 1.1039 estimate D2E/DX2 ! ! R3 R(1,15) 1.8831 estimate D2E/DX2 ! ! R4 R(1,19) 1.4986 estimate D2E/DX2 ! ! R5 R(2,5) 1.5166 estimate D2E/DX2 ! ! R6 R(2,7) 1.1078 estimate D2E/DX2 ! ! R7 R(2,16) 1.4459 estimate D2E/DX2 ! ! R8 R(2,18) 1.5148 estimate D2E/DX2 ! ! R9 R(3,4) 1.0833 estimate D2E/DX2 ! ! R10 R(3,5) 1.3433 estimate D2E/DX2 ! ! R11 R(5,6) 1.0798 estimate D2E/DX2 ! ! R12 R(9,10) 1.081 estimate D2E/DX2 ! ! R13 R(9,11) 1.0806 estimate D2E/DX2 ! ! R14 R(9,19) 1.3361 estimate D2E/DX2 ! ! R15 R(12,13) 1.0818 estimate D2E/DX2 ! ! R16 R(12,14) 1.0826 estimate D2E/DX2 ! ! R17 R(12,18) 1.3342 estimate D2E/DX2 ! ! R18 R(15,16) 1.7033 estimate D2E/DX2 ! ! R19 R(15,17) 1.4556 estimate D2E/DX2 ! ! R20 R(18,19) 1.5026 estimate D2E/DX2 ! ! A1 A(3,1,8) 114.2939 estimate D2E/DX2 ! ! A2 A(3,1,15) 104.2842 estimate D2E/DX2 ! ! A3 A(3,1,19) 109.8517 estimate D2E/DX2 ! ! A4 A(8,1,15) 110.4032 estimate D2E/DX2 ! ! A5 A(8,1,19) 113.4585 estimate D2E/DX2 ! ! A6 A(15,1,19) 103.6239 estimate D2E/DX2 ! ! A7 A(5,2,7) 115.0169 estimate D2E/DX2 ! ! A8 A(5,2,16) 106.3831 estimate D2E/DX2 ! ! A9 A(5,2,18) 108.3417 estimate D2E/DX2 ! ! A10 A(7,2,16) 103.5209 estimate D2E/DX2 ! ! A11 A(7,2,18) 114.8123 estimate D2E/DX2 ! ! A12 A(16,2,18) 108.1321 estimate D2E/DX2 ! ! A13 A(1,3,4) 118.452 estimate D2E/DX2 ! ! A14 A(1,3,5) 116.5352 estimate D2E/DX2 ! ! A15 A(4,3,5) 125.0122 estimate D2E/DX2 ! ! A16 A(2,5,3) 115.4016 estimate D2E/DX2 ! ! A17 A(2,5,6) 118.819 estimate D2E/DX2 ! ! A18 A(3,5,6) 125.7587 estimate D2E/DX2 ! ! A19 A(10,9,11) 112.744 estimate D2E/DX2 ! ! A20 A(10,9,19) 123.9329 estimate D2E/DX2 ! ! A21 A(11,9,19) 123.3161 estimate D2E/DX2 ! ! A22 A(13,12,14) 112.8511 estimate D2E/DX2 ! ! A23 A(13,12,18) 123.3078 estimate D2E/DX2 ! ! A24 A(14,12,18) 123.8377 estimate D2E/DX2 ! ! A25 A(1,15,16) 97.3574 estimate D2E/DX2 ! ! A26 A(1,15,17) 113.4945 estimate D2E/DX2 ! ! A27 A(16,15,17) 104.2382 estimate D2E/DX2 ! ! A28 A(2,16,15) 116.8342 estimate D2E/DX2 ! ! A29 A(2,18,12) 127.3402 estimate D2E/DX2 ! ! A30 A(2,18,19) 112.6598 estimate D2E/DX2 ! ! A31 A(12,18,19) 120.0001 estimate D2E/DX2 ! ! A32 A(1,19,9) 127.3881 estimate D2E/DX2 ! ! A33 A(1,19,18) 112.6053 estimate D2E/DX2 ! ! A34 A(9,19,18) 120.0 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -0.5993 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 179.1087 estimate D2E/DX2 ! ! D3 D(15,1,3,4) 120.0395 estimate D2E/DX2 ! ! D4 D(15,1,3,5) -60.2526 estimate D2E/DX2 ! ! D5 D(19,1,3,4) -129.4523 estimate D2E/DX2 ! ! D6 D(19,1,3,5) 50.2556 estimate D2E/DX2 ! ! D7 D(3,1,15,16) 53.3707 estimate D2E/DX2 ! ! D8 D(3,1,15,17) -55.6884 estimate D2E/DX2 ! ! D9 D(8,1,15,16) 176.5775 estimate D2E/DX2 ! ! D10 D(8,1,15,17) 67.5184 estimate D2E/DX2 ! ! D11 D(19,1,15,16) -61.6074 estimate D2E/DX2 ! ! D12 D(19,1,15,17) -170.6665 estimate D2E/DX2 ! ! D13 D(3,1,19,9) 131.6435 estimate D2E/DX2 ! ! D14 D(3,1,19,18) -49.3028 estimate D2E/DX2 ! ! D15 D(8,1,19,9) 2.3351 estimate D2E/DX2 ! ! D16 D(8,1,19,18) -178.6112 estimate D2E/DX2 ! ! D17 D(15,1,19,9) -117.4147 estimate D2E/DX2 ! ! D18 D(15,1,19,18) 61.639 estimate D2E/DX2 ! ! D19 D(7,2,5,3) 177.1881 estimate D2E/DX2 ! ! D20 D(7,2,5,6) -1.2499 estimate D2E/DX2 ! ! D21 D(16,2,5,3) 63.2266 estimate D2E/DX2 ! ! D22 D(16,2,5,6) -115.2113 estimate D2E/DX2 ! ! D23 D(18,2,5,3) -52.8267 estimate D2E/DX2 ! ! D24 D(18,2,5,6) 128.7353 estimate D2E/DX2 ! ! D25 D(5,2,16,15) -59.2583 estimate D2E/DX2 ! ! D26 D(7,2,16,15) 179.1379 estimate D2E/DX2 ! ! D27 D(18,2,16,15) 56.9358 estimate D2E/DX2 ! ! D28 D(5,2,18,12) -129.8996 estimate D2E/DX2 ! ! D29 D(5,2,18,19) 50.1181 estimate D2E/DX2 ! ! D30 D(7,2,18,12) 0.1987 estimate D2E/DX2 ! ! D31 D(7,2,18,19) -179.7835 estimate D2E/DX2 ! ! D32 D(16,2,18,12) 115.1871 estimate D2E/DX2 ! ! D33 D(16,2,18,19) -64.7952 estimate D2E/DX2 ! ! D34 D(1,3,5,2) 2.1004 estimate D2E/DX2 ! ! D35 D(1,3,5,6) -179.5862 estimate D2E/DX2 ! ! D36 D(4,3,5,2) -178.2131 estimate D2E/DX2 ! ! D37 D(4,3,5,6) 0.1003 estimate D2E/DX2 ! ! D38 D(10,9,19,1) 178.5417 estimate D2E/DX2 ! ! D39 D(10,9,19,18) -0.4495 estimate D2E/DX2 ! ! D40 D(11,9,19,1) -0.4237 estimate D2E/DX2 ! ! D41 D(11,9,19,18) -179.415 estimate D2E/DX2 ! ! D42 D(13,12,18,2) -0.4693 estimate D2E/DX2 ! ! D43 D(13,12,18,19) 179.5118 estimate D2E/DX2 ! ! D44 D(14,12,18,2) -179.7434 estimate D2E/DX2 ! ! D45 D(14,12,18,19) 0.2377 estimate D2E/DX2 ! ! D46 D(1,15,16,2) 3.5244 estimate D2E/DX2 ! ! D47 D(17,15,16,2) 120.1062 estimate D2E/DX2 ! ! D48 D(2,18,19,1) -0.4027 estimate D2E/DX2 ! ! D49 D(2,18,19,9) 178.7291 estimate D2E/DX2 ! ! D50 D(12,18,19,1) 179.6136 estimate D2E/DX2 ! ! D51 D(12,18,19,9) -1.2546 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699312 1.830175 -2.289440 2 6 0 -0.622819 1.251115 0.075617 3 6 0 -0.290987 1.330034 -2.319305 4 1 0 0.196998 1.218964 -3.280088 5 6 0 0.274274 1.057264 -1.131688 6 1 0 1.280525 0.696244 -0.979850 7 1 0 -0.166159 0.977955 1.047294 8 1 0 -2.121852 2.057111 -3.283700 9 6 0 -2.395285 4.151933 -1.523125 10 1 0 -2.467224 4.925991 -0.772005 11 1 0 -2.858253 4.432897 -2.458283 12 6 0 -1.219883 3.560140 0.991170 13 1 0 -0.803395 3.386138 1.974250 14 1 0 -1.657329 4.545036 0.888219 15 16 0 -2.668214 0.441334 -1.465786 16 8 0 -1.707262 0.305321 -0.066031 17 8 0 -2.517068 -0.844927 -2.130180 18 6 0 -1.205177 2.648242 0.017332 19 6 0 -1.815592 2.965714 -1.318503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662263 0.000000 3 C 1.494795 2.419090 0.000000 4 H 2.225074 3.454547 1.083314 0.000000 5 C 2.415123 1.516556 1.343264 2.155862 0.000000 6 H 3.446774 2.246022 2.159972 2.595836 1.079784 7 H 3.769699 1.107840 3.387260 4.349276 2.224462 8 H 1.103899 3.765865 2.193346 2.465678 3.372279 9 C 2.542081 3.756641 3.609029 4.290589 4.105696 10 H 3.532191 4.198214 4.478957 5.208705 4.755231 11 H 2.854087 4.641288 4.029632 4.509910 4.792439 12 C 3.739657 2.554666 4.098228 5.072702 3.606025 13 H 4.626310 2.862819 4.787980 5.771092 4.028880 14 H 4.179683 3.546892 4.742504 5.645889 4.469414 15 S 1.883097 2.686133 2.677591 3.479345 3.024769 16 O 2.696069 1.445893 2.851862 3.845922 2.372241 17 O 2.801831 3.584287 3.117958 3.598345 3.522344 18 C 2.496918 1.514761 2.834307 3.857708 2.457689 19 C 1.498562 2.511200 2.449791 3.308998 2.836303 6 7 8 9 10 6 H 0.000000 7 H 2.506306 0.000000 8 H 4.328493 4.873071 0.000000 9 C 5.074300 4.652976 2.750031 0.000000 10 H 5.655050 4.918509 3.828624 1.080982 0.000000 11 H 5.768694 5.610086 2.620679 1.080649 1.799883 12 C 4.282390 2.789474 4.620298 2.837863 2.555424 13 H 4.506103 2.657943 5.581280 3.918187 3.561094 14 H 5.189785 3.869490 4.879596 2.552193 1.886108 15 S 3.986685 3.586615 2.492801 3.721064 4.542452 16 O 3.148771 2.016662 3.687010 4.170482 4.735666 17 O 4.256780 4.352701 3.147797 5.035072 5.928795 18 C 3.314120 2.220414 3.476570 2.459766 2.721021 19 C 3.853715 3.502686 2.186630 1.336050 2.136813 11 12 13 14 15 11 H 0.000000 12 C 3.917230 0.000000 13 H 4.996549 1.081751 0.000000 14 H 3.557228 1.082579 1.803250 0.000000 15 S 4.117492 4.226257 4.897271 4.837726 0.000000 16 O 4.907600 3.456742 3.804097 4.346063 1.703303 17 O 5.299007 5.552489 6.138805 6.237113 1.455586 18 C 3.470782 1.334217 2.129659 2.135582 3.034890 19 C 2.130462 2.458212 3.470378 2.718259 2.668548 16 17 18 19 16 O 0.000000 17 O 2.497912 0.000000 18 C 2.397565 4.305240 0.000000 19 C 2.942467 3.958771 1.502615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271098 1.025073 0.695176 2 6 0 -0.312613 -1.481172 0.012785 3 6 0 0.520618 -0.010780 1.743585 4 1 0 0.929869 0.306191 2.695222 5 6 0 0.207460 -1.276996 1.422671 6 1 0 0.319992 -2.137168 2.065612 7 1 0 -0.522741 -2.533831 -0.261195 8 1 0 0.526832 2.053817 1.003201 9 6 0 -2.027948 1.860968 0.003912 10 1 0 -3.016510 1.703203 -0.403981 11 1 0 -1.838479 2.895604 0.251766 12 6 0 -2.674741 -0.812592 -0.694087 13 1 0 -2.972960 -1.808615 -0.992735 14 1 0 -3.457617 -0.078695 -0.837185 15 16 0 1.346161 0.487392 -0.754373 16 8 0 0.764421 -1.108777 -0.877117 17 8 0 2.751231 0.330703 -0.408023 18 6 0 -1.463984 -0.523342 -0.213946 19 6 0 -1.125252 0.889811 0.168300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6820840 0.9612383 0.8638567 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.512301096905 1.937107331357 1.313692732338 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.590753594002 -2.799010088207 0.024161065148 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.983826039826 -0.020370914129 3.294898659653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 1.757197897161 0.578617745930 5.093231055811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 0.392042085920 -2.413172645127 2.688458600885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.604696884565 -4.038662418621 3.903441059705 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -0.987837831264 -4.788247331670 -0.493586938039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.995568233073 3.881151168596 1.895775720540 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.832265922172 3.516719815921 0.007393248541 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -5.700377950243 3.218587805931 -0.763412946236 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -3.474222467108 5.471898526826 0.475769409294 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -5.054528587552 -1.535576576693 -1.311633625909 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.618080313862 -3.417786297962 -1.875997170450 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -6.533949339975 -0.148711447662 -1.582049916325 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 33 - 41 2.543875372465 0.921036959923 -1.425559032002 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 42 - 45 1.444546008183 -2.095284551907 -1.657511480668 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 46 - 49 5.199072876067 0.624937863461 -0.771051253857 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 50 - 53 -2.766529066495 -0.988972734479 -0.404298935228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 54 - 57 -2.126417410061 1.681498210928 0.318040940228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9725128965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.286054767308E-01 A.U. after 20 cycles NFock= 19 Conv=0.64D-08 -V/T= 0.9992 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17360 -1.11655 -1.04422 -1.01380 -0.98401 Alpha occ. eigenvalues -- -0.90378 -0.87310 -0.79909 -0.78046 -0.71400 Alpha occ. eigenvalues -- -0.64994 -0.64059 -0.61401 -0.59957 -0.56556 Alpha occ. eigenvalues -- -0.54980 -0.52974 -0.52141 -0.50909 -0.48425 Alpha occ. eigenvalues -- -0.48014 -0.47448 -0.45496 -0.43506 -0.41135 Alpha occ. eigenvalues -- -0.40017 -0.38564 -0.36709 -0.32248 Alpha virt. eigenvalues -- -0.01221 -0.00297 0.01684 0.02510 0.04584 Alpha virt. eigenvalues -- 0.05333 0.11268 0.11547 0.12517 0.13016 Alpha virt. eigenvalues -- 0.13400 0.14599 0.18425 0.18700 0.19485 Alpha virt. eigenvalues -- 0.19782 0.19992 0.20227 0.20302 0.20736 Alpha virt. eigenvalues -- 0.21011 0.21332 0.21480 0.21734 0.22294 Alpha virt. eigenvalues -- 0.22894 0.23228 0.26491 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17360 -1.11655 -1.04422 -1.01380 -0.98401 1 1 C 1S 0.26703 -0.16846 -0.15579 0.30107 0.22422 2 1PX 0.02226 0.09130 0.08408 0.02452 -0.06264 3 1PY -0.08741 0.06207 -0.03233 -0.07137 0.05883 4 1PZ -0.04219 -0.01600 0.02087 0.09121 -0.06207 5 2 C 1S 0.21713 -0.32133 0.19181 -0.10789 -0.28620 6 1PX 0.05609 -0.00958 0.16839 0.01014 0.12210 7 1PY 0.09066 -0.08136 0.00263 -0.01166 0.02624 8 1PZ 0.00034 -0.00248 -0.06938 0.16943 -0.10118 9 3 C 1S 0.21098 -0.19416 -0.00580 0.43987 -0.09363 10 1PX -0.01956 0.05071 0.01626 -0.02876 0.01446 11 1PY -0.01082 0.04076 -0.05978 -0.03234 0.13593 12 1PZ -0.09577 0.06328 0.00471 -0.05682 -0.01842 13 4 H 1S 0.05654 -0.05117 -0.00681 0.16788 -0.02896 14 5 C 1S 0.18550 -0.23239 0.09446 0.29598 -0.28283 15 1PX 0.00155 0.02525 0.01325 0.03852 0.03471 16 1PY 0.07507 -0.06162 -0.01725 0.14366 0.00260 17 1PZ -0.06203 0.07099 -0.05231 0.06268 0.03509 18 6 H 1S 0.04498 -0.06619 0.03584 0.10100 -0.11933 19 7 H 1S 0.05525 -0.10622 0.07284 -0.06476 -0.14000 20 8 H 1S 0.08213 -0.04356 -0.07636 0.11831 0.11235 21 9 C 1S 0.04889 -0.12541 -0.34343 -0.11938 0.29403 22 1PX 0.02967 -0.04293 -0.07213 0.01806 0.08986 23 1PY -0.02816 0.06066 0.10577 0.04642 -0.03348 24 1PZ 0.00465 -0.00559 -0.00796 0.02094 0.02048 25 10 H 1S 0.01436 -0.04815 -0.14231 -0.07821 0.08893 26 11 H 1S 0.01589 -0.03775 -0.11943 -0.02911 0.13057 27 12 C 1S 0.04090 -0.14018 -0.24574 -0.32290 -0.28342 28 1PX 0.03278 -0.07384 -0.05896 -0.08471 -0.08775 29 1PY 0.00865 -0.02157 -0.06222 -0.02917 0.02974 30 1PZ 0.01195 -0.02983 -0.03642 -0.02670 -0.03313 31 13 H 1S 0.01206 -0.04561 -0.07391 -0.12182 -0.12852 32 14 H 1S 0.01307 -0.05071 -0.12032 -0.13285 -0.08206 33 15 S 1S 0.52847 0.26071 -0.01563 -0.02420 0.11637 34 1PX 0.10659 0.28426 -0.08543 -0.03361 -0.16377 35 1PY -0.11426 -0.00698 -0.12393 0.10010 -0.06433 36 1PZ 0.15195 0.02733 -0.03397 0.07421 0.00865 37 1D 0 -0.02874 -0.02691 -0.00178 0.01803 0.00073 38 1D+1 0.00912 0.02953 -0.00296 -0.01356 -0.01553 39 1D-1 0.00310 0.00134 -0.00299 0.00238 0.01026 40 1D+2 0.04054 0.04614 -0.02682 0.00215 -0.03045 41 1D-2 0.00116 -0.01159 0.01775 -0.01050 0.01027 42 16 O 1S 0.31322 -0.17208 0.53620 -0.39545 0.34065 43 1PX -0.01819 0.13356 -0.08521 0.05917 0.05490 44 1PY 0.11732 0.03511 0.01558 -0.01561 0.10627 45 1PZ 0.10018 -0.08421 0.10380 -0.02396 -0.02342 46 17 O 1S 0.40632 0.48565 -0.14682 -0.07324 -0.22660 47 1PX -0.23677 -0.20537 0.04386 0.01837 0.02859 48 1PY 0.01102 0.02561 -0.02662 0.01331 -0.01832 49 1PZ -0.03396 -0.05364 0.00870 0.02237 0.01406 50 18 C 1S 0.15588 -0.30402 -0.24458 -0.28075 -0.27156 51 1PX 0.06982 -0.05680 0.12636 0.11255 0.05710 52 1PY 0.01367 -0.01104 -0.11719 0.02716 0.16932 53 1PZ 0.02191 -0.02253 0.00490 0.07817 0.02000 54 19 C 1S 0.17214 -0.26982 -0.39453 -0.04086 0.26997 55 1PX 0.06313 -0.01267 0.08965 0.15225 0.01808 56 1PY -0.04245 0.05881 -0.04374 0.02927 0.17295 57 1PZ 0.00772 0.00080 0.02228 0.08554 0.01345 6 7 8 9 10 O O O O O Eigenvalues -- -0.90378 -0.87310 -0.79909 -0.78046 -0.71400 1 1 C 1S -0.27173 -0.20068 -0.27027 0.12234 0.12864 2 1PX -0.09102 0.07024 -0.01549 0.18080 -0.20835 3 1PY 0.03216 -0.06083 -0.10287 0.11217 0.12506 4 1PZ 0.00374 0.12414 -0.21585 -0.09245 -0.14229 5 2 C 1S 0.24756 -0.30983 -0.07712 0.19238 -0.10298 6 1PX 0.08943 0.11214 -0.08678 0.02661 0.19623 7 1PY -0.07247 -0.00295 0.10772 -0.16932 -0.09491 8 1PZ 0.07019 0.04030 0.20509 0.07756 0.15566 9 3 C 1S -0.07244 0.34294 -0.17802 -0.14073 -0.24260 10 1PX -0.02415 0.02995 -0.03461 0.04121 -0.08651 11 1PY -0.16557 -0.15727 -0.23868 0.01528 -0.13810 12 1PZ 0.04184 0.10246 -0.02283 -0.06050 -0.09045 13 4 H 1S -0.04290 0.18655 -0.14282 -0.08248 -0.20734 14 5 C 1S 0.25868 0.23804 0.21822 0.08984 0.26302 15 1PX -0.02394 0.11261 -0.02648 -0.02234 -0.00708 16 1PY -0.07978 0.12833 -0.04932 -0.15654 -0.20009 17 1PZ -0.05112 0.19220 0.01554 -0.09768 0.01605 18 6 H 1S 0.13473 0.12287 0.12513 0.07981 0.22646 19 7 H 1S 0.12483 -0.14767 -0.11029 0.16858 -0.03532 20 8 H 1S -0.11244 -0.09061 -0.21577 0.12664 0.07348 21 9 C 1S 0.41076 0.19125 -0.03263 0.22581 -0.22228 22 1PX 0.02698 -0.07525 -0.00571 -0.07259 0.19299 23 1PY -0.01406 0.00976 -0.06592 0.16886 -0.13565 24 1PZ 0.01028 -0.01939 -0.02656 -0.01275 0.04618 25 10 H 1S 0.16760 0.13993 -0.00874 0.14276 -0.19743 26 11 H 1S 0.18575 0.08347 -0.05636 0.19026 -0.16062 27 12 C 1S -0.31826 0.28141 -0.14731 0.18434 0.19753 28 1PX -0.04017 -0.07308 0.06002 -0.12709 -0.19979 29 1PY 0.01255 0.03513 0.05687 -0.09731 -0.00638 30 1PZ -0.00681 -0.01707 0.03960 -0.06269 -0.06194 31 13 H 1S -0.14488 0.12487 -0.11484 0.16829 0.14432 32 14 H 1S -0.11448 0.18067 -0.07613 0.11828 0.16792 33 15 S 1S -0.20776 -0.03722 0.35800 0.30671 -0.11533 34 1PX 0.16061 0.02906 -0.11340 -0.08965 -0.00173 35 1PY 0.01364 -0.13228 -0.12004 0.08449 0.02112 36 1PZ -0.05571 -0.06562 -0.05529 0.09125 -0.00121 37 1D 0 -0.01069 -0.00752 -0.01201 0.01540 -0.00616 38 1D+1 0.01991 0.01097 -0.00407 -0.01481 -0.00696 39 1D-1 -0.01375 -0.00146 0.00237 0.00740 0.00213 40 1D+2 0.02628 -0.02519 -0.03145 -0.00945 0.00296 41 1D-2 -0.00636 0.01302 0.01633 -0.00612 -0.01126 42 16 O 1S -0.00871 0.26407 -0.16104 -0.17105 0.10046 43 1PX -0.08883 0.14880 0.18724 -0.00695 0.07635 44 1PY -0.15364 0.07459 0.30748 0.01930 -0.08577 45 1PZ 0.07479 -0.06130 -0.04432 0.07481 0.01887 46 17 O 1S 0.26804 -0.02741 -0.32182 -0.29549 0.12749 47 1PX 0.01327 0.00912 -0.10726 -0.11249 0.07457 48 1PY 0.00611 -0.03387 -0.03397 0.03247 -0.00329 49 1PZ -0.01869 -0.01149 -0.03689 0.01021 0.00808 50 18 C 1S -0.14864 -0.11787 0.12012 -0.23137 -0.20035 51 1PX 0.14287 -0.24748 0.06936 -0.07361 -0.11185 52 1PY 0.02788 0.03959 0.11266 -0.22304 0.14001 53 1PZ 0.07290 -0.06943 0.06783 -0.06421 0.01357 54 19 C 1S 0.13211 -0.12599 0.07732 -0.24446 0.22075 55 1PX -0.17985 -0.18010 -0.06768 0.02042 0.15853 56 1PY 0.16131 0.08243 -0.13220 0.24111 0.06827 57 1PZ -0.02163 -0.02363 -0.09046 0.00788 0.05923 11 12 13 14 15 O O O O O Eigenvalues -- -0.64994 -0.64059 -0.61401 -0.59957 -0.56556 1 1 C 1S 0.04003 0.06442 -0.20146 0.00107 -0.02843 2 1PX -0.05924 -0.18499 -0.22546 0.01375 0.06620 3 1PY 0.28292 -0.05875 -0.14858 -0.07475 -0.07223 4 1PZ 0.04010 0.09006 -0.06764 0.31492 0.08278 5 2 C 1S 0.00179 -0.00791 0.11078 0.14884 -0.05889 6 1PX -0.25362 -0.19997 -0.07562 -0.02780 0.16550 7 1PY -0.17354 0.17543 -0.04311 -0.25948 -0.02827 8 1PZ -0.03531 0.18952 -0.14534 0.25726 0.08801 9 3 C 1S 0.01055 -0.06275 0.14479 0.05939 0.01265 10 1PX 0.04242 -0.16309 -0.00336 -0.00370 -0.04703 11 1PY 0.02794 0.00502 -0.06322 0.32524 -0.09542 12 1PZ 0.27254 -0.17956 0.15517 -0.02611 -0.27427 13 4 H 1S 0.17434 -0.17189 0.14909 0.08166 -0.19404 14 5 C 1S 0.08013 0.01381 -0.14296 -0.07602 0.01553 15 1PX -0.02063 -0.13373 0.01274 -0.14747 0.05012 16 1PY -0.21766 0.09531 0.20972 -0.13047 0.21383 17 1PZ 0.25022 -0.11768 0.01861 -0.25365 -0.19375 18 6 H 1S 0.24201 -0.09447 -0.17529 -0.07723 -0.18386 19 7 H 1S 0.14812 -0.11527 0.12056 0.20264 -0.05175 20 8 H 1S 0.18596 -0.01342 -0.23705 0.00883 -0.03497 21 9 C 1S -0.02308 0.09291 -0.02943 -0.03916 0.01067 22 1PX 0.19512 -0.03550 0.29130 -0.04940 0.27803 23 1PY 0.01982 0.27528 -0.10325 -0.24342 -0.03451 24 1PZ 0.07941 0.06844 0.08928 0.01804 0.13847 25 10 H 1S -0.16152 0.02359 -0.20137 0.03624 -0.22167 26 11 H 1S 0.03412 0.21925 -0.04120 -0.17696 0.03336 27 12 C 1S -0.07444 0.04687 0.08157 -0.01582 0.00961 28 1PX 0.27957 -0.02970 -0.22536 -0.14250 0.35246 29 1PY -0.11810 -0.20186 -0.25863 0.11517 -0.08561 30 1PZ 0.08678 -0.00965 -0.14572 0.04792 0.14481 31 13 H 1S -0.03342 0.14519 0.26757 -0.05599 -0.04124 32 14 H 1S -0.23534 -0.04672 0.03381 0.11319 -0.24684 33 15 S 1S 0.04950 -0.17778 0.12608 -0.01875 -0.03237 34 1PX 0.03951 -0.04677 0.04547 0.11372 0.11829 35 1PY -0.04789 -0.25027 -0.03401 -0.22434 0.00703 36 1PZ -0.14239 -0.10878 -0.11570 -0.09614 0.10247 37 1D 0 -0.01540 -0.02042 -0.01759 -0.01174 0.00809 38 1D+1 0.01088 -0.00257 0.00953 0.01137 0.00930 39 1D-1 0.01813 0.00293 -0.01333 -0.00847 -0.01586 40 1D+2 -0.01501 -0.04075 0.02382 -0.02815 0.00786 41 1D-2 -0.00233 0.01532 0.00406 -0.00744 -0.01498 42 16 O 1S 0.14058 0.03874 -0.10416 0.01912 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1D+1 0.00000 0.00000 0.09854 39 1D-1 0.00000 0.00000 0.00000 0.02242 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.08764 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.10843 42 16 O 1S 0.00000 1.88022 43 1PX 0.00000 0.00000 1.56549 44 1PY 0.00000 0.00000 0.00000 1.49592 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63172 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 17 O 1S 1.88304 47 1PX 0.00000 1.32594 48 1PY 0.00000 0.00000 1.68950 49 1PZ 0.00000 0.00000 0.00000 1.74651 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.11544 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 0.98120 52 1PY 0.00000 0.97950 53 1PZ 0.00000 0.00000 0.98485 54 19 C 1S 0.00000 0.00000 0.00000 1.09079 55 1PX 0.00000 0.00000 0.00000 0.00000 0.92276 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 0.94974 57 1PZ 0.00000 0.94422 Gross orbital populations: 1 1 1 C 1S 1.13217 2 1PX 1.06443 3 1PY 1.11834 4 1PZ 1.10971 5 2 C 1S 1.09660 6 1PX 0.83549 7 1PY 1.02464 8 1PZ 0.87594 9 3 C 1S 1.10928 10 1PX 0.98489 11 1PY 0.96054 12 1PZ 1.02333 13 4 H 1S 0.84610 14 5 C 1S 1.12747 15 1PX 1.04639 16 1PY 1.04940 17 1PZ 1.03119 18 6 H 1S 0.83240 19 7 H 1S 0.84926 20 8 H 1S 0.81998 21 9 C 1S 1.12130 22 1PX 1.09515 23 1PY 1.09428 24 1PZ 1.07899 25 10 H 1S 0.83283 26 11 H 1S 0.83955 27 12 C 1S 1.12212 28 1PX 1.03965 29 1PY 1.14342 30 1PZ 1.01172 31 13 H 1S 0.84297 32 14 H 1S 0.83911 33 15 S 1S 1.85442 34 1PX 0.74459 35 1PY 0.81401 36 1PZ 1.03873 37 1D 0 0.04573 38 1D+1 0.09854 39 1D-1 0.02242 40 1D+2 0.08764 41 1D-2 0.10843 42 16 O 1S 1.88022 43 1PX 1.56549 44 1PY 1.49592 45 1PZ 1.63172 46 17 O 1S 1.88304 47 1PX 1.32594 48 1PY 1.68950 49 1PZ 1.74651 50 18 C 1S 1.11544 51 1PX 0.98120 52 1PY 0.97950 53 1PZ 0.98485 54 19 C 1S 1.09079 55 1PX 0.92276 56 1PY 0.94974 57 1PZ 0.94422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.424649 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.832667 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.078043 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846099 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254451 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832400 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.819978 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.389728 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832834 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.839553 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.316915 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.842975 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839106 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.814522 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.573346 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644985 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.060979 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.907507 Mulliken charges: 1 1 C -0.424649 2 C 0.167333 3 C -0.078043 4 H 0.153901 5 C -0.254451 6 H 0.167600 7 H 0.150735 8 H 0.180022 9 C -0.389728 10 H 0.167166 11 H 0.160447 12 C -0.316915 13 H 0.157025 14 H 0.160894 15 S 1.185478 16 O -0.573346 17 O -0.644985 18 C -0.060979 19 C 0.092493 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.244627 2 C 0.318068 3 C 0.075858 5 C -0.086851 9 C -0.062114 12 C 0.001004 15 S 1.185478 16 O -0.573346 17 O -0.644985 18 C -0.060979 19 C 0.092493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8905 Y= 1.1684 Z= 0.6527 Tot= 4.1143 N-N= 3.509725128965D+02 E-N=-6.299129188360D+02 KE=-3.449337332447D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173603 -0.990177 2 O -1.116549 -0.995219 3 O -1.044220 -0.969321 4 O -1.013799 -0.981389 5 O -0.984012 -0.942310 6 O -0.903779 -0.879373 7 O -0.873103 -0.852079 8 O -0.799088 -0.725093 9 O -0.780457 -0.745559 10 O -0.713998 -0.713824 11 O -0.649938 -0.614639 12 O -0.640592 -0.565396 13 O -0.614009 -0.601940 14 O -0.599571 -0.537597 15 O -0.565562 -0.523462 16 O -0.549800 -0.451932 17 O -0.529741 -0.485939 18 O -0.521415 -0.490895 19 O -0.509088 -0.492155 20 O -0.484255 -0.404982 21 O -0.480144 -0.406658 22 O -0.474481 -0.401638 23 O -0.454965 -0.420110 24 O -0.435059 -0.420252 25 O -0.411354 -0.343480 26 O -0.400174 -0.290318 27 O -0.385645 -0.361740 28 O -0.367088 -0.362698 29 O -0.322484 -0.276511 30 V -0.012214 -0.268289 31 V -0.002965 -0.170866 32 V 0.016838 -0.189661 33 V 0.025102 -0.203633 34 V 0.045837 -0.153087 35 V 0.053334 -0.242766 36 V 0.112681 -0.200159 37 V 0.115474 -0.178949 38 V 0.125166 -0.203297 39 V 0.130164 -0.225598 40 V 0.133998 -0.210114 41 V 0.145991 -0.230604 42 V 0.184251 -0.241775 43 V 0.186995 -0.245143 44 V 0.194851 -0.195498 45 V 0.197819 -0.181361 46 V 0.199923 -0.137170 47 V 0.202272 -0.216162 48 V 0.203015 -0.175790 49 V 0.207363 -0.163877 50 V 0.210110 -0.237464 51 V 0.213318 -0.242276 52 V 0.214798 -0.241588 53 V 0.217342 -0.246388 54 V 0.222935 -0.130712 55 V 0.228939 -0.243073 56 V 0.232275 -0.116962 57 V 0.264908 -0.035388 Total kinetic energy from orbitals=-3.449337332447D+01 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 0.000364981 -0.003441909 -0.002073509 2 6 0.003654173 -0.004330838 -0.003754443 3 6 0.001585063 0.002430510 -0.000435507 4 1 -0.000172853 -0.001030312 -0.000277549 5 6 0.000098662 0.001669672 0.001778978 6 1 -0.000332108 -0.000822239 -0.000165548 7 1 -0.000070423 -0.000037769 0.000002650 8 1 0.000697197 -0.000431038 -0.000367960 9 6 -0.004912918 -0.004393139 -0.012779145 10 1 0.000748805 0.000437654 -0.000299115 11 1 0.000543729 0.000413872 -0.000149604 12 6 0.005949974 -0.009030542 0.008469814 13 1 0.000290176 -0.000016723 0.000065547 14 1 0.000469521 0.000152904 0.000094797 15 16 -0.002664122 -0.001747206 0.004198904 16 8 -0.000341409 0.006513251 0.007144598 17 8 0.000961636 0.004744161 -0.006784767 18 6 -0.007697047 0.009743775 -0.008070646 19 6 0.000826962 -0.000824086 0.013402504 ------------------------------------------------------------------- Cartesian Forces: Max 0.013402504 RMS 0.004328809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019336884 RMS 0.003919314 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00832 0.01182 0.01247 0.01265 0.01747 Eigenvalues --- 0.01942 0.02019 0.02935 0.02935 0.02959 Eigenvalues --- 0.02959 0.04896 0.05110 0.05275 0.06728 Eigenvalues --- 0.08013 0.08248 0.10714 0.12005 0.12226 Eigenvalues --- 0.14438 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18164 0.20751 0.21500 Eigenvalues --- 0.24995 0.25000 0.28331 0.28738 0.29842 Eigenvalues --- 0.30870 0.31979 0.32830 0.33255 0.33452 Eigenvalues --- 0.35597 0.35685 0.35784 0.35876 0.35916 Eigenvalues --- 0.36020 0.37176 0.51629 0.58099 0.58521 Eigenvalues --- 0.93488 RFO step: Lambda=-7.54760789D-03 EMin= 8.32134590D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06621425 RMS(Int)= 0.00160581 Iteration 2 RMS(Cart)= 0.00235670 RMS(Int)= 0.00023848 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00023848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82475 0.00004 0.00000 -0.00021 -0.00037 2.82438 R2 2.08607 -0.00002 0.00000 -0.00007 -0.00007 2.08600 R3 3.55854 -0.00339 0.00000 -0.01705 -0.01695 3.54158 R4 2.83187 -0.00047 0.00000 -0.00146 -0.00143 2.83044 R5 2.86587 -0.00113 0.00000 -0.00801 -0.00785 2.85802 R6 2.09351 -0.00002 0.00000 -0.00005 -0.00005 2.09346 R7 2.73234 -0.00222 0.00000 -0.00424 -0.00437 2.72797 R8 2.86248 0.00093 0.00000 0.00625 0.00626 2.86874 R9 2.04717 0.00027 0.00000 0.00075 0.00075 2.04792 R10 2.53840 -0.00049 0.00000 -0.00390 -0.00390 2.53450 R11 2.04050 -0.00006 0.00000 -0.00016 -0.00016 2.04034 R12 2.04276 0.00006 0.00000 0.00015 0.00015 2.04291 R13 2.04213 0.00000 0.00000 0.00001 0.00001 2.04214 R14 2.52477 0.00045 0.00000 0.00077 0.00077 2.52554 R15 2.04421 0.00017 0.00000 0.00048 0.00048 2.04469 R16 2.04578 -0.00006 0.00000 -0.00016 -0.00016 2.04561 R17 2.52130 0.00015 0.00000 0.00025 0.00025 2.52155 R18 3.21878 0.00271 0.00000 0.00863 0.00854 3.22732 R19 2.75066 -0.00100 0.00000 -0.00106 -0.00106 2.74960 R20 2.83953 0.00300 0.00000 0.01319 0.01326 2.85279 A1 1.99480 -0.00067 0.00000 -0.01179 -0.01172 1.98309 A2 1.82010 0.00239 0.00000 0.01741 0.01745 1.83755 A3 1.91727 0.00145 0.00000 0.01442 0.01456 1.93183 A4 1.92690 -0.00077 0.00000 -0.00565 -0.00569 1.92121 A5 1.98022 -0.00081 0.00000 -0.00160 -0.00160 1.97862 A6 1.80858 -0.00143 0.00000 -0.01140 -0.01175 1.79683 A7 2.00742 -0.00082 0.00000 -0.00634 -0.00635 2.00107 A8 1.85673 0.00149 0.00000 0.02234 0.02244 1.87917 A9 1.89092 0.00197 0.00000 0.01124 0.01104 1.90196 A10 1.80678 -0.00042 0.00000 -0.00620 -0.00626 1.80052 A11 2.00385 -0.00104 0.00000 -0.00670 -0.00666 1.99720 A12 1.88726 -0.00120 0.00000 -0.01366 -0.01371 1.87355 A13 2.06738 0.00056 0.00000 0.00263 0.00255 2.06993 A14 2.03392 -0.00099 0.00000 -0.00435 -0.00465 2.02927 A15 2.18187 0.00043 0.00000 0.00187 0.00179 2.18366 A16 2.01414 0.00011 0.00000 -0.00498 -0.00486 2.00928 A17 2.07378 0.00004 0.00000 0.00288 0.00277 2.07655 A18 2.19490 -0.00016 0.00000 0.00173 0.00163 2.19653 A19 1.96775 -0.00018 0.00000 -0.00096 -0.00113 1.96663 A20 2.16304 0.00001 0.00000 0.00019 0.00003 2.16306 A21 2.15227 0.00019 0.00000 0.00126 0.00109 2.15337 A22 1.96962 -0.00011 0.00000 -0.00064 -0.00067 1.96896 A23 2.15213 -0.00027 0.00000 -0.00155 -0.00158 2.15055 A24 2.16138 0.00038 0.00000 0.00233 0.00230 2.16367 A25 1.69921 -0.00093 0.00000 -0.00492 -0.00486 1.69435 A26 1.98085 -0.00962 0.00000 -0.05937 -0.05920 1.92165 A27 1.81930 0.00450 0.00000 0.04377 0.04390 1.86320 A28 2.03914 -0.00041 0.00000 -0.00556 -0.00594 2.03320 A29 2.22250 -0.01684 0.00000 -0.06427 -0.06422 2.15828 A30 1.96628 -0.00249 0.00000 -0.01193 -0.01204 1.95425 A31 2.09440 0.01934 0.00000 0.07621 0.07625 2.17065 A32 2.22334 -0.01780 0.00000 -0.06579 -0.06581 2.15753 A33 1.96533 0.00007 0.00000 -0.00609 -0.00625 1.95908 A34 2.09440 0.01774 0.00000 0.07220 0.07216 2.16655 D1 -0.01046 -0.00076 0.00000 -0.02021 -0.02008 -0.03053 D2 3.12604 -0.00003 0.00000 0.01080 0.01099 3.13703 D3 2.09508 -0.00047 0.00000 -0.02206 -0.02203 2.07306 D4 -1.05161 0.00026 0.00000 0.00895 0.00904 -1.04257 D5 -2.25937 -0.00036 0.00000 -0.02080 -0.02076 -2.28013 D6 0.87713 0.00037 0.00000 0.01021 0.01030 0.88743 D7 0.93150 -0.00046 0.00000 0.00945 0.00964 0.94113 D8 -0.97195 -0.00230 0.00000 -0.02039 -0.02038 -0.99232 D9 3.08186 -0.00023 0.00000 0.00285 0.00307 3.08493 D10 1.17842 -0.00207 0.00000 -0.02698 -0.02694 1.15148 D11 -1.07525 -0.00242 0.00000 -0.00867 -0.00845 -1.08370 D12 -2.97869 -0.00427 0.00000 -0.03850 -0.03846 -3.01716 D13 2.29761 -0.00091 0.00000 -0.00878 -0.00791 2.28970 D14 -0.86050 0.00003 0.00000 0.01518 0.01509 -0.84540 D15 0.04076 -0.00057 0.00000 -0.00372 -0.00305 0.03770 D16 -3.11735 0.00037 0.00000 0.02024 0.01995 -3.09740 D17 -2.04927 0.00170 0.00000 0.01124 0.01201 -2.03726 D18 1.07580 0.00264 0.00000 0.03520 0.03501 1.11082 D19 3.09252 -0.00033 0.00000 0.00474 0.00482 3.09733 D20 -0.02181 0.00025 0.00000 0.01854 0.01862 -0.00320 D21 1.10351 -0.00035 0.00000 0.00135 0.00151 1.10502 D22 -2.01082 0.00023 0.00000 0.01515 0.01530 -1.99551 D23 -0.92200 -0.00068 0.00000 0.00026 0.00017 -0.92183 D24 2.24686 -0.00010 0.00000 0.01406 0.01397 2.26082 D25 -1.03425 -0.00011 0.00000 0.01844 0.01849 -1.01577 D26 3.12655 0.00034 0.00000 0.01838 0.01845 -3.13819 D27 0.99372 0.00236 0.00000 0.03619 0.03592 1.02964 D28 -2.26718 0.00067 0.00000 0.01853 0.01890 -2.24828 D29 0.87473 0.00029 0.00000 0.02104 0.02117 0.89590 D30 0.00347 0.00044 0.00000 0.01423 0.01440 0.01786 D31 -3.13781 0.00006 0.00000 0.01675 0.01667 -3.12115 D32 2.01039 -0.00147 0.00000 -0.00638 -0.00594 2.00445 D33 -1.13089 -0.00185 0.00000 -0.00387 -0.00367 -1.13456 D34 0.03666 -0.00034 0.00000 -0.01451 -0.01448 0.02218 D35 -3.13437 -0.00096 0.00000 -0.02940 -0.02936 3.11945 D36 -3.11041 0.00044 0.00000 0.01878 0.01887 -3.09154 D37 0.00175 -0.00018 0.00000 0.00389 0.00398 0.00573 D38 3.11614 0.00119 0.00000 0.03333 0.03338 -3.13367 D39 -0.00785 0.00036 0.00000 0.00857 0.00852 0.00068 D40 -0.00739 -0.00016 0.00000 -0.00327 -0.00322 -0.01061 D41 -3.13138 -0.00099 0.00000 -0.02803 -0.02808 3.12373 D42 -0.00819 0.00000 0.00000 0.00665 0.00659 -0.00160 D43 3.13307 0.00040 0.00000 0.00396 0.00402 3.13709 D44 -3.13711 -0.00057 0.00000 -0.00865 -0.00871 3.13736 D45 0.00415 -0.00017 0.00000 -0.01134 -0.01128 -0.00713 D46 0.06151 0.00043 0.00000 -0.02324 -0.02312 0.03839 D47 2.09625 -0.00894 0.00000 -0.07642 -0.07655 2.01970 D48 -0.00703 -0.00021 0.00000 -0.02591 -0.02589 -0.03292 D49 3.11941 0.00029 0.00000 -0.00532 -0.00422 3.11520 D50 3.13485 -0.00055 0.00000 -0.02358 -0.02357 3.11128 D51 -0.02190 -0.00005 0.00000 -0.00299 -0.00189 -0.02379 Item Value Threshold Converged? Maximum Force 0.019337 0.000450 NO RMS Force 0.003919 0.000300 NO Maximum Displacement 0.264468 0.001800 NO RMS Displacement 0.066106 0.001200 NO Predicted change in Energy=-3.958556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698431 1.840132 -2.271951 2 6 0 -0.628049 1.269868 0.078748 3 6 0 -0.287174 1.349182 -2.305805 4 1 0 0.194721 1.221584 -3.268058 5 6 0 0.273038 1.070656 -1.119464 6 1 0 1.271703 0.690263 -0.965441 7 1 0 -0.172132 0.995685 1.050454 8 1 0 -2.114338 2.060028 -3.270539 9 6 0 -2.449859 4.127821 -1.602699 10 1 0 -2.549080 4.953487 -0.911955 11 1 0 -2.883447 4.339163 -2.569730 12 6 0 -1.167058 3.524854 1.056009 13 1 0 -0.713315 3.285190 2.008590 14 1 0 -1.576818 4.526358 1.026432 15 16 0 -2.679243 0.468323 -1.454334 16 8 0 -1.728154 0.342904 -0.041408 17 8 0 -2.506160 -0.776068 -2.188253 18 6 0 -1.209769 2.671258 0.031299 19 6 0 -1.840451 2.975993 -1.305996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.645129 0.000000 3 C 1.494599 2.410100 0.000000 4 H 2.226849 3.446794 1.083713 0.000000 5 C 2.409774 1.512401 1.341200 2.155311 0.000000 6 H 3.442508 2.243955 2.158899 2.596966 1.079700 7 H 3.752473 1.107813 3.376784 4.339948 2.216380 8 H 1.103861 3.748484 2.185073 2.456573 3.362372 9 C 2.499212 3.783404 3.590599 4.267719 4.122371 10 H 3.502309 4.270937 4.477729 5.196803 4.804559 11 H 2.781743 4.639163 3.968663 4.436449 4.769677 12 C 3.767753 2.516055 4.099944 5.084982 3.581850 13 H 4.624033 2.791610 4.748024 5.738119 3.957497 14 H 4.255576 3.521789 4.781363 5.701098 4.468637 15 S 1.874126 2.683320 2.687547 3.480900 3.031650 16 O 2.686614 1.443582 2.866446 3.857563 2.386754 17 O 2.739331 3.585031 3.074802 3.528647 3.503803 18 C 2.496902 1.518072 2.839212 3.867803 2.466759 19 C 1.497804 2.509641 2.461463 3.327094 2.851656 6 7 8 9 10 6 H 0.000000 7 H 2.498354 0.000000 8 H 4.319144 4.855509 0.000000 9 C 5.106165 4.694415 2.677691 0.000000 10 H 5.725060 5.016485 3.758194 1.081062 0.000000 11 H 5.757907 5.624572 2.505418 1.080655 1.799281 12 C 4.250732 2.717831 4.664983 3.012951 2.797117 13 H 4.418009 2.540224 5.597597 4.094755 3.831818 14 H 5.176606 3.799918 4.983540 2.798814 2.210221 15 S 3.987261 3.582971 2.480170 3.669680 4.519713 16 O 3.158107 2.009849 3.677626 4.157413 4.763323 17 O 4.232924 4.367610 3.060769 4.939045 5.870143 18 C 3.327992 2.218764 3.477640 2.515819 2.809280 19 C 3.876343 3.501109 2.184818 1.336457 2.137266 11 12 13 14 15 11 H 0.000000 12 C 4.093297 0.000000 13 H 5.175070 1.082003 0.000000 14 H 3.830757 1.082492 1.802989 0.000000 15 S 4.033511 4.234490 4.877648 4.882334 0.000000 16 O 4.867977 3.412325 3.726854 4.320240 1.707823 17 O 5.143293 5.551249 6.109141 6.270056 1.455027 18 C 3.514038 1.334347 2.129098 2.136917 3.036343 19 C 2.131454 2.516700 3.514615 2.813069 2.648393 16 17 18 19 16 O 0.000000 17 O 2.542899 0.000000 18 C 2.386470 4.300127 0.000000 19 C 2.923175 3.911459 1.509630 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308638 1.006531 0.677253 2 6 0 -0.366283 -1.467759 0.029893 3 6 0 0.523880 -0.021806 1.740277 4 1 0 0.967475 0.287820 2.679313 5 6 0 0.171681 -1.278348 1.430634 6 1 0 0.277356 -2.140860 2.071460 7 1 0 -0.613342 -2.515310 -0.232497 8 1 0 0.608741 2.024857 0.979677 9 6 0 -1.884905 1.997395 0.004483 10 1 0 -2.896988 1.949051 -0.372407 11 1 0 -1.587714 3.001124 0.272848 12 6 0 -2.697655 -0.825573 -0.664970 13 1 0 -2.966871 -1.843833 -0.912759 14 1 0 -3.506809 -0.125601 -0.829588 15 16 0 1.342779 0.436569 -0.778097 16 8 0 0.692553 -1.138341 -0.894379 17 8 0 2.733136 0.287646 -0.375812 18 6 0 -1.494539 -0.479246 -0.203393 19 6 0 -1.089455 0.932673 0.144996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6443835 0.9778058 0.8674020 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9388421458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.004142 -0.002888 0.015612 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.328270094633E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9990 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 0.000353783 -0.003599853 -0.003107672 2 6 0.003227376 -0.004589153 -0.001432294 3 6 -0.000260949 0.000492329 -0.001944230 4 1 -0.000173370 -0.000015932 -0.000175569 5 6 0.000344155 0.000103500 0.002351151 6 1 0.000050563 -0.000088937 -0.000009269 7 1 0.000461290 -0.000192704 0.000628727 8 1 0.000324609 -0.000124100 -0.001288302 9 6 0.000915610 -0.002079835 -0.001083006 10 1 0.000090092 -0.000824945 0.000186384 11 1 -0.000186875 -0.000079650 0.000285769 12 6 0.001096861 -0.002560943 -0.001221615 13 1 -0.000083721 -0.000045848 -0.000076957 14 1 0.000027976 -0.000816774 -0.000453433 15 16 0.000299464 -0.003004200 0.004095005 16 8 -0.002330037 0.003267599 0.002359596 17 8 0.000026486 0.001518622 -0.004122912 18 6 -0.008745414 0.009917449 -0.010519626 19 6 0.004562099 0.002723376 0.015528254 ------------------------------------------------------------------- Cartesian Forces: Max 0.015528254 RMS 0.003523257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012212298 RMS 0.001691780 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.22D-03 DEPred=-3.96D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6816D-01 Trust test= 1.07D+00 RLast= 2.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00829 0.01198 0.01256 0.01275 0.01741 Eigenvalues --- 0.01982 0.02022 0.02935 0.02951 0.02959 Eigenvalues --- 0.02971 0.04895 0.05015 0.05239 0.06805 Eigenvalues --- 0.07948 0.08187 0.10404 0.11230 0.12025 Eigenvalues --- 0.13453 0.15972 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16013 0.18132 0.20037 0.21487 Eigenvalues --- 0.22405 0.25015 0.28524 0.29029 0.30332 Eigenvalues --- 0.30884 0.32825 0.33231 0.33323 0.35596 Eigenvalues --- 0.35666 0.35783 0.35866 0.35915 0.36020 Eigenvalues --- 0.37008 0.39868 0.51670 0.58227 0.59107 Eigenvalues --- 0.93532 RFO step: Lambda=-1.71526462D-03 EMin= 8.29065265D-03 Quartic linear search produced a step of 0.21439. Iteration 1 RMS(Cart)= 0.03014476 RMS(Int)= 0.00047634 Iteration 2 RMS(Cart)= 0.00058181 RMS(Int)= 0.00013709 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00013709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82438 -0.00034 -0.00008 -0.00061 -0.00078 2.82360 R2 2.08600 0.00102 -0.00002 0.00368 0.00367 2.08967 R3 3.54158 0.00010 -0.00363 0.00018 -0.00337 3.53821 R4 2.83044 0.00473 -0.00031 0.01673 0.01645 2.84689 R5 2.85802 -0.00057 -0.00168 -0.00256 -0.00417 2.85385 R6 2.09346 0.00079 -0.00001 0.00289 0.00288 2.09634 R7 2.72797 0.00028 -0.00094 0.00183 0.00082 2.72879 R8 2.86874 0.00433 0.00134 0.01615 0.01746 2.88620 R9 2.04792 0.00008 0.00016 0.00027 0.00043 2.04835 R10 2.53450 0.00142 -0.00084 0.00325 0.00238 2.53688 R11 2.04034 0.00008 -0.00003 0.00026 0.00022 2.04056 R12 2.04291 -0.00052 0.00003 -0.00174 -0.00171 2.04120 R13 2.04214 -0.00020 0.00000 -0.00066 -0.00066 2.04149 R14 2.52554 -0.00281 0.00016 -0.00583 -0.00567 2.51987 R15 2.04469 -0.00009 0.00010 -0.00031 -0.00021 2.04448 R16 2.04561 -0.00075 -0.00004 -0.00254 -0.00258 2.04304 R17 2.52155 -0.00350 0.00005 -0.00722 -0.00716 2.51439 R18 3.22732 0.00000 0.00183 0.00145 0.00327 3.23059 R19 2.74960 0.00078 -0.00023 0.00102 0.00079 2.75039 R20 2.85279 -0.01221 0.00284 -0.04766 -0.04479 2.80800 A1 1.98309 -0.00048 -0.00251 -0.00750 -0.00998 1.97311 A2 1.83755 0.00099 0.00374 -0.00275 0.00093 1.83848 A3 1.93183 -0.00030 0.00312 0.00319 0.00630 1.93813 A4 1.92121 -0.00023 -0.00122 0.00170 0.00052 1.92174 A5 1.97862 0.00066 -0.00034 0.00591 0.00562 1.98424 A6 1.79683 -0.00062 -0.00252 -0.00046 -0.00308 1.79375 A7 2.00107 -0.00035 -0.00136 -0.00131 -0.00275 1.99832 A8 1.87917 0.00097 0.00481 0.01156 0.01639 1.89557 A9 1.90196 -0.00021 0.00237 -0.00072 0.00169 1.90364 A10 1.80052 -0.00021 -0.00134 0.00058 -0.00069 1.79983 A11 1.99720 0.00048 -0.00143 -0.00080 -0.00217 1.99503 A12 1.87355 -0.00065 -0.00294 -0.00890 -0.01207 1.86148 A13 2.06993 0.00033 0.00055 0.00012 0.00064 2.07057 A14 2.02927 -0.00111 -0.00100 -0.00401 -0.00527 2.02400 A15 2.18366 0.00079 0.00038 0.00350 0.00384 2.18750 A16 2.00928 -0.00039 -0.00104 -0.00142 -0.00248 2.00680 A17 2.07655 0.00021 0.00059 0.00098 0.00156 2.07812 A18 2.19653 0.00020 0.00035 0.00071 0.00106 2.19759 A19 1.96663 0.00037 -0.00024 0.00278 0.00250 1.96913 A20 2.16306 -0.00087 0.00001 -0.00648 -0.00652 2.15654 A21 2.15337 0.00052 0.00023 0.00392 0.00411 2.15748 A22 1.96896 0.00040 -0.00014 0.00300 0.00285 1.97181 A23 2.15055 0.00030 -0.00034 0.00226 0.00191 2.15246 A24 2.16367 -0.00070 0.00049 -0.00525 -0.00476 2.15891 A25 1.69435 -0.00052 -0.00104 -0.00095 -0.00225 1.69210 A26 1.92165 -0.00421 -0.01269 -0.03240 -0.04495 1.87670 A27 1.86320 0.00357 0.00941 0.03812 0.04786 1.91105 A28 2.03320 -0.00043 -0.00127 -0.00318 -0.00510 2.02810 A29 2.15828 -0.00234 -0.01377 -0.01080 -0.02443 2.13386 A30 1.95425 0.00094 -0.00258 0.00319 0.00033 1.95458 A31 2.17065 0.00139 0.01635 0.00760 0.02408 2.19474 A32 2.15753 -0.00176 -0.01411 -0.00796 -0.02197 2.13556 A33 1.95908 0.00132 -0.00134 0.00494 0.00336 1.96244 A34 2.16655 0.00043 0.01547 0.00303 0.01859 2.18514 D1 -0.03053 -0.00018 -0.00430 -0.00723 -0.01144 -0.04197 D2 3.13703 -0.00053 0.00236 0.00817 0.01064 -3.13552 D3 2.07306 -0.00008 -0.00472 -0.01129 -0.01588 2.05718 D4 -1.04257 -0.00043 0.00194 0.00411 0.00620 -1.03637 D5 -2.28013 -0.00042 -0.00445 -0.01184 -0.01622 -2.29635 D6 0.88743 -0.00077 0.00221 0.00356 0.00586 0.89329 D7 0.94113 0.00096 0.00207 0.02936 0.03151 0.97264 D8 -0.99232 -0.00159 -0.00437 -0.00331 -0.00762 -0.99994 D9 3.08493 0.00085 0.00066 0.01960 0.02037 3.10530 D10 1.15148 -0.00169 -0.00578 -0.01307 -0.01876 1.13271 D11 -1.08370 0.00116 -0.00181 0.02709 0.02546 -1.05824 D12 -3.01716 -0.00139 -0.00825 -0.00558 -0.01367 -3.03082 D13 2.28970 -0.00019 -0.00170 0.02040 0.01902 2.30873 D14 -0.84540 -0.00029 0.00324 0.01867 0.02196 -0.82345 D15 0.03770 0.00018 -0.00065 0.02301 0.02259 0.06029 D16 -3.09740 0.00008 0.00428 0.02129 0.02552 -3.07188 D17 -2.03726 0.00051 0.00258 0.01831 0.02106 -2.01620 D18 1.11082 0.00041 0.00751 0.01658 0.02399 1.13481 D19 3.09733 0.00048 0.00103 0.01598 0.01701 3.11435 D20 -0.00320 0.00013 0.00399 0.00916 0.01321 0.01002 D21 1.10502 0.00030 0.00032 0.00851 0.00876 1.11378 D22 -1.99551 -0.00004 0.00328 0.00170 0.00496 -1.99055 D23 -0.92183 0.00066 0.00004 0.01315 0.01324 -0.90859 D24 2.26082 0.00032 0.00299 0.00633 0.00944 2.27027 D25 -1.01577 -0.00019 0.00396 0.03256 0.03654 -0.97923 D26 -3.13819 -0.00014 0.00396 0.02832 0.03226 -3.10594 D27 1.02964 -0.00028 0.00770 0.03306 0.04057 1.07022 D28 -2.24828 0.00035 0.00405 0.01466 0.01885 -2.22943 D29 0.89590 0.00031 0.00454 0.01689 0.02148 0.91738 D30 0.01786 0.00008 0.00309 0.01157 0.01477 0.03263 D31 -3.12115 0.00005 0.00357 0.01379 0.01740 -3.10374 D32 2.00445 -0.00033 -0.00127 0.00620 0.00520 2.00965 D33 -1.13456 -0.00037 -0.00079 0.00843 0.00784 -1.12672 D34 0.02218 -0.00005 -0.00310 -0.01883 -0.02183 0.00035 D35 3.11945 0.00031 -0.00630 -0.01147 -0.01772 3.10173 D36 -3.09154 -0.00042 0.00404 -0.00223 0.00199 -3.08955 D37 0.00573 -0.00005 0.00085 0.00513 0.00609 0.01183 D38 -3.13367 -0.00030 0.00716 -0.00894 -0.00178 -3.13545 D39 0.00068 -0.00019 0.00183 -0.00701 -0.00519 -0.00451 D40 -0.01061 0.00018 -0.00069 0.00710 0.00641 -0.00420 D41 3.12373 0.00030 -0.00602 0.00903 0.00301 3.12674 D42 -0.00160 -0.00007 0.00141 -0.00046 0.00095 -0.00064 D43 3.13709 -0.00004 0.00086 -0.00297 -0.00210 3.13499 D44 3.13736 0.00008 -0.00187 0.00418 0.00231 3.13968 D45 -0.00713 0.00011 -0.00242 0.00167 -0.00075 -0.00788 D46 0.03839 -0.00041 -0.00496 -0.04365 -0.04836 -0.00997 D47 2.01970 -0.00421 -0.01641 -0.06878 -0.08524 1.93445 D48 -0.03292 -0.00007 -0.00555 -0.02780 -0.03328 -0.06620 D49 3.11520 -0.00017 -0.00090 -0.02949 -0.03007 3.08513 D50 3.11128 -0.00010 -0.00505 -0.02553 -0.03045 3.08083 D51 -0.02379 -0.00020 -0.00041 -0.02721 -0.02724 -0.05103 Item Value Threshold Converged? Maximum Force 0.012212 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.123555 0.001800 NO RMS Displacement 0.030070 0.001200 NO Predicted change in Energy=-9.019149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.690756 1.843833 -2.266128 2 6 0 -0.640228 1.274381 0.081893 3 6 0 -0.280275 1.351730 -2.297128 4 1 0 0.201592 1.216212 -3.258570 5 6 0 0.266224 1.058394 -1.106543 6 1 0 1.256850 0.660089 -0.945231 7 1 0 -0.189975 1.003798 1.058974 8 1 0 -2.094457 2.064712 -3.271632 9 6 0 -2.479320 4.110213 -1.603008 10 1 0 -2.597217 4.938437 -0.919718 11 1 0 -2.920828 4.299219 -2.570692 12 6 0 -1.133461 3.530162 1.051788 13 1 0 -0.666097 3.275259 1.993641 14 1 0 -1.527803 4.536668 1.035102 15 16 0 -2.677285 0.469367 -1.464087 16 8 0 -1.761694 0.370871 -0.023750 17 8 0 -2.471814 -0.735919 -2.253635 18 6 0 -1.211309 2.689694 0.023230 19 6 0 -1.846163 2.979561 -1.288610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.634594 0.000000 3 C 1.494184 2.407341 0.000000 4 H 2.227068 3.445394 1.083943 0.000000 5 C 2.406517 1.510194 1.342460 2.158774 0.000000 6 H 3.440116 2.243043 2.160727 2.602764 1.079818 7 H 3.743568 1.109337 3.375297 4.340464 2.213721 8 H 1.105803 3.739724 2.179280 2.447849 3.357544 9 C 2.489586 3.776651 3.595390 4.278249 4.134983 10 H 3.494434 4.272978 4.486641 5.211384 4.825861 11 H 2.763107 4.624607 3.966744 4.441578 4.775352 12 C 3.763356 2.504501 4.085185 5.071087 3.567513 13 H 4.609180 2.767483 4.718000 5.707739 3.923627 14 H 4.263336 3.512679 4.775344 5.696653 4.461341 15 S 1.872342 2.680989 2.686667 3.473597 3.023084 16 O 2.683823 1.444014 2.885296 3.877261 2.399496 17 O 2.695427 3.584788 3.027047 3.459452 3.468751 18 C 2.487269 1.527313 2.835671 3.864925 2.473990 19 C 1.506509 2.498038 2.473651 3.344165 2.861155 6 7 8 9 10 6 H 0.000000 7 H 2.495651 0.000000 8 H 4.314669 4.848374 0.000000 9 C 5.127864 4.687969 2.667677 0.000000 10 H 5.758363 5.019105 3.747341 1.080158 0.000000 11 H 5.773940 5.611758 2.483391 1.080308 1.799733 12 C 4.235445 2.696800 4.665085 3.032448 2.830664 13 H 4.378791 2.501965 5.588268 4.113491 3.870794 14 H 5.167579 3.777767 4.997962 2.836702 2.264153 15 S 3.972782 3.583037 2.480329 3.648869 4.502814 16 O 3.169287 2.010768 3.678120 4.122102 4.729008 17 O 4.190906 4.382554 3.003706 4.889619 5.830385 18 C 3.339015 2.226686 3.467949 2.504072 2.804771 19 C 3.889286 3.486795 2.197948 1.333457 2.130108 11 12 13 14 15 11 H 0.000000 12 C 4.111994 0.000000 13 H 5.192826 1.081892 0.000000 14 H 3.872810 1.081128 1.803465 0.000000 15 S 3.993953 4.252233 4.886081 4.910213 0.000000 16 O 4.823114 3.395965 3.702117 4.304618 1.709555 17 O 5.065053 5.560258 6.114697 6.285470 1.455445 18 C 3.498780 1.330556 2.126655 2.129640 3.048122 19 C 2.130760 2.507702 3.500452 2.815239 2.650024 16 17 18 19 16 O 0.000000 17 O 2.588753 0.000000 18 C 2.383710 4.302071 0.000000 19 C 2.900391 3.889410 1.485929 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328993 0.981519 0.685534 2 6 0 -0.389650 -1.459591 0.003172 3 6 0 0.538293 -0.064523 1.731754 4 1 0 1.003422 0.222704 2.667749 5 6 0 0.175611 -1.312655 1.395858 6 1 0 0.287657 -2.192280 2.012069 7 1 0 -0.661321 -2.498358 -0.275732 8 1 0 0.649188 1.988887 1.010318 9 6 0 -1.827130 2.032756 0.019146 10 1 0 -2.839584 2.022700 -0.357121 11 1 0 -1.489318 3.023420 0.286604 12 6 0 -2.722429 -0.793406 -0.618811 13 1 0 -2.995133 -1.812050 -0.860652 14 1 0 -3.534329 -0.093928 -0.761598 15 16 0 1.348413 0.424316 -0.782789 16 8 0 0.641196 -1.123048 -0.950385 17 8 0 2.725124 0.282932 -0.332237 18 6 0 -1.512891 -0.442757 -0.189344 19 6 0 -1.078423 0.937119 0.150018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6489221 0.9827463 0.8690014 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2237193079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.007590 -0.003371 0.007302 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.338542120300E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9990 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 -0.000191086 0.000397535 -0.001891738 2 6 0.002196506 -0.002743800 0.000783666 3 6 -0.000513430 -0.001270548 0.000011402 4 1 0.000035138 0.000436144 0.000171465 5 6 -0.000490031 0.000599696 0.000720750 6 1 0.000026556 0.000245135 -0.000036334 7 1 0.000000630 0.000172859 -0.000022297 8 1 0.000059562 0.000334455 0.000097185 9 6 -0.001535302 0.002376310 -0.000545574 10 1 -0.000194260 0.000203337 0.000341442 11 1 -0.000084245 0.000086298 0.000078728 12 6 0.000507477 0.002148722 0.002313050 13 1 -0.000017713 0.000141943 0.000093710 14 1 -0.000177464 0.000269645 0.000028041 15 16 0.001333879 -0.002284655 0.003394070 16 8 -0.002103899 0.001849564 -0.001702233 17 8 -0.000301273 -0.000419967 -0.001545045 18 6 -0.001324018 -0.001191868 -0.002834229 19 6 0.002772973 -0.001350806 0.000543941 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394070 RMS 0.001270357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003517706 RMS 0.000647691 Search for a local minimum. Step number 3 out of a maximum of 114 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= -1.03D-03 DEPred=-9.02D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7600D-01 Trust test= 1.14D+00 RLast= 1.92D-01 DXMaxT set to 5.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00776 0.01198 0.01256 0.01291 0.01739 Eigenvalues --- 0.01987 0.02017 0.02935 0.02951 0.02959 Eigenvalues --- 0.02971 0.04454 0.04974 0.05170 0.06684 Eigenvalues --- 0.07762 0.08144 0.10623 0.11109 0.12049 Eigenvalues --- 0.13205 0.15959 0.15987 0.15992 0.16000 Eigenvalues --- 0.16002 0.16021 0.18106 0.20600 0.21558 Eigenvalues --- 0.23724 0.25061 0.28548 0.29152 0.30349 Eigenvalues --- 0.30997 0.32827 0.33233 0.33423 0.35600 Eigenvalues --- 0.35685 0.35782 0.35883 0.35915 0.36020 Eigenvalues --- 0.37058 0.39347 0.51657 0.58269 0.62614 Eigenvalues --- 0.93576 RFO step: Lambda=-2.21149373D-04 EMin= 7.76326960D-03 Quartic linear search produced a step of 0.08722. Iteration 1 RMS(Cart)= 0.01193576 RMS(Int)= 0.00006689 Iteration 2 RMS(Cart)= 0.00008264 RMS(Int)= 0.00002565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82360 -0.00002 -0.00007 -0.00016 -0.00023 2.82337 R2 2.08967 -0.00004 0.00032 -0.00017 0.00015 2.08982 R3 3.53821 0.00157 -0.00029 0.00580 0.00552 3.54373 R4 2.84689 0.00098 0.00143 0.00375 0.00518 2.85207 R5 2.85385 -0.00069 -0.00036 -0.00230 -0.00266 2.85119 R6 2.09634 -0.00006 0.00025 -0.00022 0.00003 2.09637 R7 2.72879 0.00039 0.00007 0.00108 0.00115 2.72994 R8 2.88620 0.00156 0.00152 0.00533 0.00684 2.89305 R9 2.04835 -0.00019 0.00004 -0.00053 -0.00050 2.04786 R10 2.53688 0.00047 0.00021 0.00090 0.00112 2.53800 R11 2.04056 -0.00007 0.00002 -0.00022 -0.00020 2.04036 R12 2.04120 0.00039 -0.00015 0.00118 0.00103 2.04223 R13 2.04149 -0.00002 -0.00006 -0.00006 -0.00011 2.04137 R14 2.51987 0.00315 -0.00049 0.00582 0.00533 2.52520 R15 2.04448 0.00004 -0.00002 0.00015 0.00013 2.04461 R16 2.04304 0.00032 -0.00022 0.00095 0.00072 2.04376 R17 2.51439 0.00352 -0.00062 0.00643 0.00580 2.52019 R18 3.23059 -0.00145 0.00029 -0.00481 -0.00452 3.22607 R19 2.75039 0.00114 0.00007 0.00124 0.00131 2.75170 R20 2.80800 -0.00042 -0.00391 0.00034 -0.00358 2.80442 A1 1.97311 0.00040 -0.00087 0.00235 0.00148 1.97459 A2 1.83848 -0.00072 0.00008 -0.00700 -0.00693 1.83155 A3 1.93813 -0.00023 0.00055 -0.00181 -0.00125 1.93688 A4 1.92174 0.00032 0.00005 0.00339 0.00346 1.92520 A5 1.98424 -0.00025 0.00049 -0.00122 -0.00074 1.98350 A6 1.79375 0.00045 -0.00027 0.00409 0.00379 1.79754 A7 1.99832 0.00028 -0.00024 0.00262 0.00236 2.00069 A8 1.89557 -0.00028 0.00143 0.00330 0.00466 1.90023 A9 1.90364 -0.00032 0.00015 -0.00498 -0.00480 1.89884 A10 1.79983 0.00040 -0.00006 0.00357 0.00353 1.80336 A11 1.99503 -0.00002 -0.00019 -0.00001 -0.00021 1.99482 A12 1.86148 -0.00007 -0.00105 -0.00420 -0.00527 1.85621 A13 2.07057 -0.00010 0.00006 -0.00065 -0.00062 2.06995 A14 2.02400 0.00014 -0.00046 0.00148 0.00098 2.02498 A15 2.18750 -0.00003 0.00034 -0.00016 0.00014 2.18764 A16 2.00680 0.00018 -0.00022 0.00223 0.00199 2.00879 A17 2.07812 -0.00004 0.00014 -0.00067 -0.00054 2.07758 A18 2.19759 -0.00014 0.00009 -0.00134 -0.00125 2.19634 A19 1.96913 -0.00006 0.00022 -0.00046 -0.00025 1.96888 A20 2.15654 -0.00014 -0.00057 -0.00087 -0.00144 2.15510 A21 2.15748 0.00020 0.00036 0.00137 0.00172 2.15920 A22 1.97181 -0.00012 0.00025 -0.00084 -0.00059 1.97121 A23 2.15246 0.00022 0.00017 0.00136 0.00153 2.15399 A24 2.15891 -0.00010 -0.00042 -0.00052 -0.00094 2.15798 A25 1.69210 -0.00010 -0.00020 -0.00039 -0.00069 1.69141 A26 1.87670 -0.00045 -0.00392 -0.00539 -0.00928 1.86741 A27 1.91105 0.00110 0.00417 0.01444 0.01866 1.92971 A28 2.02810 0.00080 -0.00044 0.00486 0.00426 2.03236 A29 2.13386 0.00050 -0.00213 -0.00128 -0.00340 2.13046 A30 1.95458 0.00018 0.00003 0.00067 0.00066 1.95524 A31 2.19474 -0.00067 0.00210 0.00064 0.00275 2.19748 A32 2.13556 0.00081 -0.00192 -0.00055 -0.00249 2.13308 A33 1.96244 -0.00001 0.00029 0.00128 0.00152 1.96396 A34 2.18514 -0.00080 0.00162 -0.00060 0.00100 2.18614 D1 -0.04197 0.00006 -0.00100 0.00901 0.00801 -0.03396 D2 -3.13552 -0.00024 0.00093 -0.00534 -0.00440 -3.13993 D3 2.05718 0.00021 -0.00138 0.00992 0.00856 2.06574 D4 -1.03637 -0.00009 0.00054 -0.00443 -0.00385 -1.04022 D5 -2.29635 0.00026 -0.00141 0.01026 0.00886 -2.28750 D6 0.89329 -0.00004 0.00051 -0.00408 -0.00356 0.88973 D7 0.97264 0.00023 0.00275 0.01037 0.01309 0.98573 D8 -0.99994 -0.00081 -0.00066 -0.00367 -0.00432 -1.00427 D9 3.10530 0.00045 0.00178 0.01084 0.01259 3.11789 D10 1.13271 -0.00058 -0.00164 -0.00320 -0.00483 1.12789 D11 -1.05824 0.00058 0.00222 0.01339 0.01559 -1.04265 D12 -3.03082 -0.00045 -0.00119 -0.00065 -0.00182 -3.03265 D13 2.30873 0.00038 0.00166 0.01870 0.02035 2.32908 D14 -0.82345 0.00004 0.00192 0.00465 0.00656 -0.81689 D15 0.06029 0.00024 0.00197 0.01806 0.02002 0.08031 D16 -3.07188 -0.00010 0.00223 0.00401 0.00622 -3.06566 D17 -2.01620 -0.00030 0.00184 0.01203 0.01384 -2.00235 D18 1.13481 -0.00065 0.00209 -0.00201 0.00005 1.13486 D19 3.11435 0.00003 0.00148 -0.00166 -0.00019 3.11416 D20 0.01002 0.00006 0.00115 -0.00749 -0.00632 0.00369 D21 1.11378 -0.00045 0.00076 -0.00978 -0.00906 1.10472 D22 -1.99055 -0.00041 0.00043 -0.01560 -0.01519 -2.00574 D23 -0.90859 -0.00004 0.00116 -0.00389 -0.00273 -0.91132 D24 2.27027 -0.00001 0.00082 -0.00971 -0.00887 2.26140 D25 -0.97923 0.00054 0.00319 0.01859 0.02180 -0.95743 D26 -3.10594 0.00013 0.00281 0.01202 0.01483 -3.09110 D27 1.07022 -0.00001 0.00354 0.01218 0.01572 1.08594 D28 -2.22943 -0.00005 0.00164 0.00860 0.01024 -2.21919 D29 0.91738 -0.00005 0.00187 0.00343 0.00531 0.92269 D30 0.03263 0.00004 0.00129 0.00784 0.00913 0.04176 D31 -3.10374 0.00005 0.00152 0.00266 0.00420 -3.09954 D32 2.00965 0.00048 0.00045 0.00956 0.01004 2.01970 D33 -1.12672 0.00048 0.00068 0.00439 0.00512 -1.12160 D34 0.00035 0.00022 -0.00190 0.00445 0.00256 0.00291 D35 3.10173 0.00019 -0.00155 0.01075 0.00921 3.11094 D36 -3.08955 -0.00010 0.00017 -0.01098 -0.01078 -3.10033 D37 0.01183 -0.00013 0.00053 -0.00467 -0.00413 0.00769 D38 -3.13545 -0.00037 -0.00016 -0.01257 -0.01273 3.13501 D39 -0.00451 0.00003 -0.00045 0.00333 0.00288 -0.00164 D40 -0.00420 -0.00014 0.00056 -0.00712 -0.00657 -0.01077 D41 3.12674 0.00025 0.00026 0.00878 0.00904 3.13578 D42 -0.00064 0.00000 0.00008 -0.00258 -0.00249 -0.00314 D43 3.13499 0.00000 -0.00018 0.00333 0.00313 3.13812 D44 3.13968 0.00007 0.00020 -0.00139 -0.00118 3.13850 D45 -0.00788 0.00006 -0.00007 0.00452 0.00445 -0.00343 D46 -0.00997 -0.00056 -0.00422 -0.01811 -0.02232 -0.03229 D47 1.93445 -0.00081 -0.00744 -0.02029 -0.02774 1.90671 D48 -0.06620 0.00012 -0.00290 -0.00438 -0.00727 -0.07347 D49 3.08513 -0.00024 -0.00262 -0.01890 -0.02155 3.06358 D50 3.08083 0.00013 -0.00266 -0.00976 -0.01240 3.06842 D51 -0.05103 -0.00024 -0.00238 -0.02429 -0.02667 -0.07771 Item Value Threshold Converged? Maximum Force 0.003518 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.045156 0.001800 NO RMS Displacement 0.011933 0.001200 NO Predicted change in Energy=-1.198457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688535 1.843793 -2.269238 2 6 0 -0.645799 1.269876 0.085614 3 6 0 -0.280017 1.346075 -2.293352 4 1 0 0.208540 1.217958 -3.252133 5 6 0 0.261748 1.052643 -1.099964 6 1 0 1.253343 0.658312 -0.935584 7 1 0 -0.200077 0.999271 1.064782 8 1 0 -2.087162 2.068800 -3.275940 9 6 0 -2.490857 4.107255 -1.600769 10 1 0 -2.618630 4.931309 -0.913361 11 1 0 -2.939053 4.293606 -2.565822 12 6 0 -1.117737 3.536769 1.049286 13 1 0 -0.648296 3.281823 1.990171 14 1 0 -1.503907 4.546817 1.030861 15 16 0 -2.675659 0.462930 -1.472110 16 8 0 -1.777581 0.378659 -0.022709 17 8 0 -2.462083 -0.732014 -2.276369 18 6 0 -1.209241 2.691909 0.021473 19 6 0 -1.843014 2.980890 -1.288938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638562 0.000000 3 C 1.494064 2.408128 0.000000 4 H 2.226353 3.445743 1.083680 0.000000 5 C 2.407638 1.508784 1.343051 2.159164 0.000000 6 H 3.440733 2.241338 2.160496 2.602156 1.079712 7 H 3.747588 1.109353 3.376941 4.341722 2.214105 8 H 1.105885 3.743775 2.180272 2.448418 3.359289 9 C 2.492756 3.781382 3.604386 4.285066 4.142257 10 H 3.498032 4.277395 4.497487 5.220318 4.834816 11 H 2.766467 4.629479 3.979027 4.453985 4.785155 12 C 3.768896 2.508026 4.083399 5.063408 3.562743 13 H 4.614389 2.770429 4.715010 5.698724 3.917443 14 H 4.269786 3.516843 4.774207 5.688393 4.457264 15 S 1.875262 2.682909 2.682067 3.472341 3.019042 16 O 2.683550 1.444622 2.886938 3.883077 2.402832 17 O 2.689463 3.589626 3.013329 3.447714 3.462396 18 C 2.489252 1.530934 2.834279 3.859939 2.471562 19 C 1.509251 2.500058 2.474758 3.342296 2.860746 6 7 8 9 10 6 H 0.000000 7 H 2.496027 0.000000 8 H 4.315752 4.852510 0.000000 9 C 5.133879 4.691737 2.669169 0.000000 10 H 5.766383 5.022287 3.749425 1.080704 0.000000 11 H 5.783531 5.615685 2.485910 1.080247 1.799990 12 C 4.224600 2.698377 4.669293 3.038701 2.837147 13 H 4.365672 2.503455 5.592288 4.119614 3.877308 14 H 5.156531 3.779709 5.002927 2.844778 2.273860 15 S 3.970276 3.584967 2.485749 3.651275 4.503539 16 O 3.177743 2.014029 3.679121 4.111139 4.714578 17 O 4.187493 4.390593 2.997377 4.886286 5.827137 18 C 3.334035 2.229782 3.468708 2.505477 2.806280 19 C 3.886728 3.487987 2.199930 1.336277 2.132316 11 12 13 14 15 11 H 0.000000 12 C 4.118131 0.000000 13 H 5.198879 1.081960 0.000000 14 H 3.880707 1.081509 1.803484 0.000000 15 S 3.992451 4.270018 4.903443 4.931126 0.000000 16 O 4.810744 3.399740 3.708818 4.307951 1.707165 17 O 5.056495 5.575819 6.132216 6.302533 1.456138 18 C 3.500254 1.333628 2.130359 2.132224 3.057698 19 C 2.134235 2.510442 3.502923 2.819324 2.658378 16 17 18 19 16 O 0.000000 17 O 2.604059 0.000000 18 C 2.382454 4.309633 0.000000 19 C 2.894689 3.891519 1.484033 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334730 0.976664 0.690442 2 6 0 -0.395559 -1.460225 -0.009743 3 6 0 0.543191 -0.079960 1.725970 4 1 0 1.002984 0.199225 2.666720 5 6 0 0.173099 -1.324107 1.381130 6 1 0 0.277012 -2.207233 1.993561 7 1 0 -0.673236 -2.495286 -0.296462 8 1 0 0.656778 1.980870 1.023361 9 6 0 -1.815004 2.044523 0.018020 10 1 0 -2.824827 2.042231 -0.366912 11 1 0 -1.469320 3.033617 0.280947 12 6 0 -2.736862 -0.783780 -0.602126 13 1 0 -3.015121 -1.800817 -0.844708 14 1 0 -3.549238 -0.081884 -0.732703 15 16 0 1.356033 0.420140 -0.780555 16 8 0 0.627060 -1.112029 -0.968879 17 8 0 2.729144 0.279729 -0.316672 18 6 0 -1.518795 -0.435011 -0.185911 19 6 0 -1.076664 0.939470 0.157130 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6513667 0.9810926 0.8663378 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0909921139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002641 -0.000484 0.002249 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.339982188688E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9990 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 0.000035301 0.001308577 -0.000246320 2 6 0.000654349 -0.000484764 0.000581135 3 6 -0.000064146 -0.000261325 0.000544755 4 1 0.000030284 -0.000010449 0.000065859 5 6 -0.000430436 0.000396156 -0.000081206 6 1 0.000078728 -0.000005514 -0.000083360 7 1 -0.000290388 0.000105102 -0.000280332 8 1 0.000023298 0.000123033 0.000451215 9 6 0.000025247 -0.000475750 0.000691663 10 1 0.000115219 -0.000036180 0.000069282 11 1 0.000227424 -0.000081506 0.000147058 12 6 -0.000074215 -0.000077374 -0.000838055 13 1 -0.000126933 -0.000020672 -0.000242005 14 1 -0.000043448 -0.000039420 -0.000107639 15 16 0.001131680 -0.001340628 0.002335784 16 8 -0.001410226 0.001089576 -0.001999713 17 8 -0.000135094 -0.000089465 -0.000465691 18 6 0.000465366 -0.000064757 0.000994982 19 6 -0.000212010 -0.000034641 -0.001537413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335784 RMS 0.000663403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853125 RMS 0.000354049 Search for a local minimum. Step number 4 out of a maximum of 114 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= -1.44D-04 DEPred=-1.20D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 9.6871D-01 2.6493D-01 Trust test= 1.20D+00 RLast= 8.83D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00626 0.01187 0.01252 0.01308 0.01738 Eigenvalues --- 0.01950 0.02013 0.02930 0.02956 0.02960 Eigenvalues --- 0.03004 0.04185 0.04988 0.05179 0.06451 Eigenvalues --- 0.07639 0.08152 0.10402 0.11212 0.12157 Eigenvalues --- 0.12686 0.15974 0.15987 0.15999 0.16000 Eigenvalues --- 0.16015 0.16066 0.18094 0.20623 0.21058 Eigenvalues --- 0.23978 0.25017 0.28513 0.29060 0.30567 Eigenvalues --- 0.30922 0.32823 0.33232 0.33736 0.35598 Eigenvalues --- 0.35696 0.35799 0.35886 0.35999 0.36082 Eigenvalues --- 0.37171 0.40013 0.52016 0.58280 0.72800 Eigenvalues --- 0.93413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.76050854D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28699 -0.28699 Iteration 1 RMS(Cart)= 0.01294313 RMS(Int)= 0.00006798 Iteration 2 RMS(Cart)= 0.00008450 RMS(Int)= 0.00002624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82337 -0.00006 -0.00006 0.00002 -0.00003 2.82334 R2 2.08982 -0.00039 0.00004 -0.00141 -0.00136 2.08846 R3 3.54373 0.00079 0.00158 0.00324 0.00483 3.54856 R4 2.85207 -0.00101 0.00149 -0.00311 -0.00163 2.85044 R5 2.85119 -0.00034 -0.00076 -0.00135 -0.00212 2.84907 R6 2.09637 -0.00039 0.00001 -0.00143 -0.00142 2.09496 R7 2.72994 0.00002 0.00033 0.00022 0.00056 2.73050 R8 2.89305 -0.00035 0.00196 -0.00105 0.00091 2.89395 R9 2.04786 -0.00004 -0.00014 -0.00013 -0.00028 2.04758 R10 2.53800 -0.00036 0.00032 -0.00042 -0.00008 2.53791 R11 2.04036 0.00006 -0.00006 0.00021 0.00015 2.04051 R12 2.04223 0.00000 0.00030 0.00000 0.00029 2.04253 R13 2.04137 -0.00024 -0.00003 -0.00085 -0.00088 2.04049 R14 2.52520 -0.00089 0.00153 -0.00192 -0.00039 2.52481 R15 2.04461 -0.00026 0.00004 -0.00090 -0.00086 2.04374 R16 2.04376 -0.00002 0.00021 -0.00011 0.00010 2.04385 R17 2.52019 -0.00102 0.00167 -0.00221 -0.00055 2.51964 R18 3.22607 -0.00185 -0.00130 -0.00700 -0.00829 3.21779 R19 2.75170 0.00031 0.00038 0.00043 0.00080 2.75251 R20 2.80442 -0.00025 -0.00103 -0.00143 -0.00248 2.80193 A1 1.97459 0.00022 0.00043 0.00275 0.00318 1.97777 A2 1.83155 -0.00035 -0.00199 -0.00433 -0.00632 1.82523 A3 1.93688 -0.00007 -0.00036 -0.00017 -0.00051 1.93637 A4 1.92520 0.00014 0.00099 0.00103 0.00206 1.92726 A5 1.98350 -0.00014 -0.00021 -0.00120 -0.00142 1.98208 A6 1.79754 0.00016 0.00109 0.00155 0.00259 1.80013 A7 2.00069 0.00016 0.00068 0.00302 0.00370 2.00439 A8 1.90023 -0.00014 0.00134 0.00164 0.00289 1.90312 A9 1.89884 -0.00016 -0.00138 -0.00384 -0.00520 1.89364 A10 1.80336 0.00017 0.00101 0.00084 0.00187 1.80524 A11 1.99482 0.00004 -0.00006 0.00049 0.00043 1.99525 A12 1.85621 -0.00009 -0.00151 -0.00213 -0.00363 1.85258 A13 2.06995 0.00002 -0.00018 -0.00006 -0.00024 2.06971 A14 2.02498 0.00008 0.00028 0.00090 0.00116 2.02614 A15 2.18764 -0.00010 0.00004 -0.00094 -0.00090 2.18674 A16 2.00879 -0.00004 0.00057 0.00041 0.00095 2.00974 A17 2.07758 0.00012 -0.00015 0.00061 0.00047 2.07805 A18 2.19634 -0.00008 -0.00036 -0.00097 -0.00132 2.19502 A19 1.96888 0.00015 -0.00007 0.00118 0.00111 1.96998 A20 2.15510 -0.00010 -0.00041 -0.00097 -0.00139 2.15371 A21 2.15920 -0.00005 0.00049 -0.00023 0.00025 2.15945 A22 1.97121 0.00013 -0.00017 0.00108 0.00091 1.97212 A23 2.15399 -0.00002 0.00044 -0.00016 0.00028 2.15427 A24 2.15798 -0.00011 -0.00027 -0.00092 -0.00119 2.15679 A25 1.69141 -0.00014 -0.00020 -0.00138 -0.00169 1.68973 A26 1.86741 -0.00003 -0.00266 -0.00263 -0.00526 1.86215 A27 1.92971 0.00045 0.00536 0.00766 0.01303 1.94274 A28 2.03236 0.00059 0.00122 0.00442 0.00551 2.03787 A29 2.13046 0.00083 -0.00098 0.00200 0.00104 2.13150 A30 1.95524 0.00007 0.00019 0.00032 0.00046 1.95570 A31 2.19748 -0.00090 0.00079 -0.00231 -0.00150 2.19598 A32 2.13308 0.00086 -0.00071 0.00185 0.00115 2.13423 A33 1.96396 0.00006 0.00044 0.00116 0.00154 1.96550 A34 2.18614 -0.00093 0.00029 -0.00301 -0.00271 2.18343 D1 -0.03396 -0.00003 0.00230 -0.00224 0.00006 -0.03391 D2 -3.13993 -0.00004 -0.00126 0.00069 -0.00057 -3.14050 D3 2.06574 0.00004 0.00246 -0.00226 0.00022 2.06597 D4 -1.04022 0.00004 -0.00111 0.00067 -0.00040 -1.04062 D5 -2.28750 0.00003 0.00254 -0.00276 -0.00022 -2.28772 D6 0.88973 0.00002 -0.00102 0.00018 -0.00085 0.88888 D7 0.98573 0.00014 0.00376 0.00998 0.01369 0.99943 D8 -1.00427 -0.00028 -0.00124 0.00295 0.00170 -1.00257 D9 3.11789 0.00027 0.00361 0.01122 0.01480 3.13269 D10 1.12789 -0.00015 -0.00139 0.00419 0.00281 1.13069 D11 -1.04265 0.00028 0.00447 0.01121 0.01566 -1.02699 D12 -3.03265 -0.00014 -0.00052 0.00418 0.00367 -3.02898 D13 2.32908 0.00015 0.00584 0.00983 0.01566 2.34474 D14 -0.81689 0.00006 0.00188 0.01011 0.01197 -0.80492 D15 0.08031 0.00002 0.00574 0.00719 0.01293 0.09323 D16 -3.06566 -0.00008 0.00179 0.00748 0.00923 -3.05643 D17 -2.00235 -0.00019 0.00397 0.00558 0.00953 -1.99282 D18 1.13486 -0.00028 0.00001 0.00587 0.00584 1.14070 D19 3.11416 -0.00001 -0.00005 0.00118 0.00112 3.11528 D20 0.00369 0.00004 -0.00182 -0.00037 -0.00217 0.00152 D21 1.10472 -0.00023 -0.00260 -0.00276 -0.00538 1.09934 D22 -2.00574 -0.00018 -0.00436 -0.00430 -0.00868 -2.01442 D23 -0.91132 0.00004 -0.00078 0.00097 0.00019 -0.91113 D24 2.26140 0.00009 -0.00254 -0.00058 -0.00311 2.25829 D25 -0.95743 0.00025 0.00626 0.01548 0.02177 -0.93566 D26 -3.09110 0.00003 0.00426 0.01067 0.01495 -3.07616 D27 1.08594 -0.00006 0.00451 0.01067 0.01520 1.10114 D28 -2.21919 -0.00001 0.00294 0.00982 0.01274 -2.20645 D29 0.92269 0.00008 0.00152 0.00959 0.01112 0.93381 D30 0.04176 0.00011 0.00262 0.01102 0.01364 0.05540 D31 -3.09954 0.00020 0.00121 0.01079 0.01202 -3.08753 D32 2.01970 0.00028 0.00288 0.01098 0.01389 2.03359 D33 -1.12160 0.00037 0.00147 0.01075 0.01226 -1.10934 D34 0.00291 0.00005 0.00074 -0.00412 -0.00337 -0.00045 D35 3.11094 0.00000 0.00264 -0.00241 0.00023 3.11116 D36 -3.10033 0.00004 -0.00309 -0.00099 -0.00406 -3.10439 D37 0.00769 -0.00001 -0.00119 0.00072 -0.00047 0.00723 D38 3.13501 0.00000 -0.00365 0.00306 -0.00060 3.13441 D39 -0.00164 0.00011 0.00083 0.00273 0.00356 0.00192 D40 -0.01077 -0.00015 -0.00188 -0.00448 -0.00637 -0.01714 D41 3.13578 -0.00004 0.00259 -0.00481 -0.00222 3.13356 D42 -0.00314 0.00002 -0.00071 -0.00116 -0.00186 -0.00500 D43 3.13812 -0.00008 0.00090 -0.00089 0.00000 3.13812 D44 3.13850 0.00006 -0.00034 0.00002 -0.00031 3.13819 D45 -0.00343 -0.00004 0.00128 0.00028 0.00155 -0.00188 D46 -0.03229 -0.00031 -0.00640 -0.01726 -0.02368 -0.05596 D47 1.90671 -0.00029 -0.00796 -0.01868 -0.02667 1.88004 D48 -0.07347 -0.00005 -0.00209 -0.01380 -0.01589 -0.08936 D49 3.06358 -0.00014 -0.00618 -0.01349 -0.01969 3.04389 D50 3.06842 0.00004 -0.00356 -0.01404 -0.01759 3.05084 D51 -0.07771 -0.00005 -0.00766 -0.01373 -0.02139 -0.09910 Item Value Threshold Converged? Maximum Force 0.001853 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.042133 0.001800 NO RMS Displacement 0.012947 0.001200 NO Predicted change in Energy=-4.753429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.686626 1.846050 -2.271180 2 6 0 -0.653502 1.266292 0.089065 3 6 0 -0.278810 1.346106 -2.288109 4 1 0 0.215340 1.220664 -3.244208 5 6 0 0.256451 1.047891 -1.093024 6 1 0 1.246989 0.651659 -0.926327 7 1 0 -0.215718 0.993833 1.070448 8 1 0 -2.081311 2.076021 -3.277522 9 6 0 -2.503120 4.101117 -1.592170 10 1 0 -2.632770 4.921090 -0.900007 11 1 0 -2.953716 4.289566 -2.555175 12 6 0 -1.102472 3.544172 1.040062 13 1 0 -0.630585 3.292621 1.980111 14 1 0 -1.481612 4.556798 1.015279 15 16 0 -2.672411 0.455876 -1.482609 16 8 0 -1.794256 0.386878 -0.025372 17 8 0 -2.444490 -0.731588 -2.294740 18 6 0 -1.206684 2.692603 0.019395 19 6 0 -1.844712 2.979030 -1.288021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.640874 0.000000 3 C 1.494047 2.407846 0.000000 4 H 2.226066 3.444950 1.083534 0.000000 5 C 2.408456 1.507663 1.343006 2.158503 0.000000 6 H 3.441119 2.240684 2.159809 2.600124 1.079794 7 H 3.749176 1.108603 3.377571 4.342064 2.215057 8 H 1.105164 3.745424 2.181908 2.450990 3.360686 9 C 2.492597 3.779400 3.608596 4.291418 4.145669 10 H 3.497309 4.272389 4.499829 5.224956 4.835961 11 H 2.767117 4.628517 3.986276 4.464958 4.790774 12 C 3.766852 2.508925 4.072669 5.048791 3.553610 13 H 4.613162 2.771749 4.704293 5.683495 3.907660 14 H 4.265090 3.517253 4.761055 5.670333 4.447273 15 S 1.877818 2.683826 2.677809 3.468031 3.013385 16 O 2.680377 1.444917 2.887330 3.885175 2.404624 17 O 2.686845 3.589107 3.001171 3.433289 3.450471 18 C 2.488721 1.531414 2.828176 3.852255 2.466439 19 C 1.508388 2.499763 2.473594 3.341009 2.860456 6 7 8 9 10 6 H 0.000000 7 H 2.498741 0.000000 8 H 4.316771 4.853494 0.000000 9 C 5.138621 4.687958 2.668210 0.000000 10 H 5.768992 5.014795 3.748480 1.080858 0.000000 11 H 5.790807 5.612809 2.486495 1.079781 1.800392 12 C 4.213465 2.700275 4.664239 3.033257 2.828706 13 H 4.352855 2.506796 5.588151 4.113544 3.867264 14 H 5.144435 3.781567 4.994200 2.837237 2.264110 15 S 3.963518 3.583690 2.489173 3.650814 4.503235 16 O 3.182923 2.015192 3.675879 4.093033 4.693312 17 O 4.172883 4.389646 2.996737 4.883859 5.825247 18 C 3.328717 2.229920 3.466239 2.502359 2.800923 19 C 3.886657 3.486689 2.197617 1.336071 2.131475 11 12 13 14 15 11 H 0.000000 12 C 4.111988 0.000000 13 H 5.192269 1.081503 0.000000 14 H 3.871259 1.081560 1.803688 0.000000 15 S 3.990828 4.285574 4.920020 4.947222 0.000000 16 O 4.793248 3.403267 3.717451 4.309169 1.702779 17 O 5.053625 5.586058 6.144824 6.312717 1.456563 18 C 3.497259 1.333338 2.129863 2.131336 3.067135 19 C 2.133793 2.508042 3.500447 2.815384 2.662565 16 17 18 19 16 O 0.000000 17 O 2.612241 0.000000 18 C 2.379835 4.314218 0.000000 19 C 2.883762 3.891260 1.482720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.335360 0.971735 0.696507 2 6 0 -0.398399 -1.459612 -0.027625 3 6 0 0.542185 -0.096578 1.720277 4 1 0 1.000240 0.172146 2.664745 5 6 0 0.172676 -1.337138 1.362311 6 1 0 0.276452 -2.225737 1.966940 7 1 0 -0.677388 -2.489796 -0.327437 8 1 0 0.655531 1.972838 1.038081 9 6 0 -1.808091 2.046772 0.016101 10 1 0 -2.817010 2.045426 -0.371633 11 1 0 -1.461653 3.034533 0.281121 12 6 0 -2.747033 -0.774454 -0.583667 13 1 0 -3.031441 -1.788771 -0.828457 14 1 0 -3.558465 -0.068682 -0.698718 15 16 0 1.363816 0.421540 -0.775146 16 8 0 0.616965 -1.093786 -0.988349 17 8 0 2.732143 0.274842 -0.297929 18 6 0 -1.522369 -0.431199 -0.183462 19 6 0 -1.074358 0.939631 0.160879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591064 0.9805192 0.8651073 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1798991350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003559 -0.000064 0.001273 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.340597734233E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9990 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 0.000233469 0.000832387 0.000164379 2 6 0.000120234 0.000499995 0.000318238 3 6 -0.000079960 -0.000089968 0.000064699 4 1 0.000055167 -0.000092203 -0.000071775 5 6 0.000140745 0.000046505 -0.000149468 6 1 0.000094244 -0.000062711 -0.000050107 7 1 -0.000197234 -0.000084095 -0.000167559 8 1 0.000012683 -0.000095508 0.000179670 9 6 0.000233031 0.000066018 0.000439599 10 1 -0.000048628 -0.000036707 -0.000004493 11 1 -0.000023448 -0.000061639 0.000029892 12 6 -0.000160540 0.000080584 -0.000478603 13 1 -0.000020359 -0.000010985 -0.000062985 14 1 0.000040086 0.000018486 -0.000020950 15 16 0.000538317 -0.000711435 0.001133683 16 8 -0.000911276 0.000089508 -0.001439905 17 8 -0.000045913 0.000150051 0.000148905 18 6 0.000749501 -0.000442065 0.001765687 19 6 -0.000730120 -0.000096219 -0.001798907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798907 RMS 0.000505631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265048 RMS 0.000222370 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.16D-05 DEPred=-4.75D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 9.6871D-01 2.4594D-01 Trust test= 1.29D+00 RLast= 8.20D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00491 0.01209 0.01256 0.01320 0.01722 Eigenvalues --- 0.01942 0.02016 0.02932 0.02960 0.02970 Eigenvalues --- 0.03055 0.04251 0.05033 0.05255 0.06621 Eigenvalues --- 0.07711 0.08176 0.10222 0.10979 0.12151 Eigenvalues --- 0.12539 0.15970 0.15981 0.15998 0.16000 Eigenvalues --- 0.16038 0.16063 0.18078 0.19003 0.20734 Eigenvalues --- 0.22663 0.24991 0.28715 0.28876 0.30300 Eigenvalues --- 0.30957 0.32816 0.32901 0.33258 0.35616 Eigenvalues --- 0.35713 0.35801 0.35908 0.35985 0.36046 Eigenvalues --- 0.37357 0.43427 0.51988 0.58296 0.74072 Eigenvalues --- 0.93961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.14483190D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43422 -0.44650 0.01228 Iteration 1 RMS(Cart)= 0.00978305 RMS(Int)= 0.00003499 Iteration 2 RMS(Cart)= 0.00004500 RMS(Int)= 0.00001574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82334 0.00007 -0.00001 0.00042 0.00042 2.82376 R2 2.08846 -0.00019 -0.00059 -0.00045 -0.00104 2.08741 R3 3.54856 0.00045 0.00203 0.00195 0.00398 3.55254 R4 2.85044 -0.00048 -0.00077 -0.00055 -0.00134 2.84911 R5 2.84907 0.00024 -0.00089 0.00128 0.00039 2.84946 R6 2.09496 -0.00021 -0.00062 -0.00054 -0.00115 2.09380 R7 2.73050 0.00029 0.00023 0.00120 0.00143 2.73193 R8 2.89395 -0.00031 0.00031 -0.00068 -0.00037 2.89358 R9 2.04758 0.00010 -0.00011 0.00035 0.00024 2.04782 R10 2.53791 -0.00003 -0.00005 0.00032 0.00028 2.53819 R11 2.04051 0.00010 0.00007 0.00032 0.00039 2.04090 R12 2.04253 -0.00002 0.00011 -0.00001 0.00010 2.04263 R13 2.04049 -0.00003 -0.00038 0.00006 -0.00032 2.04017 R14 2.52481 -0.00021 -0.00023 0.00033 0.00009 2.52490 R15 2.04374 -0.00006 -0.00038 -0.00004 -0.00041 2.04333 R16 2.04385 0.00000 0.00003 0.00009 0.00013 2.04398 R17 2.51964 -0.00039 -0.00031 0.00004 -0.00027 2.51937 R18 3.21779 -0.00127 -0.00354 -0.00425 -0.00779 3.21000 R19 2.75251 -0.00021 0.00033 -0.00027 0.00006 2.75256 R20 2.80193 0.00095 -0.00103 0.00415 0.00310 2.80503 A1 1.97777 -0.00001 0.00136 0.00009 0.00146 1.97922 A2 1.82523 -0.00016 -0.00266 -0.00147 -0.00413 1.82110 A3 1.93637 0.00018 -0.00021 0.00139 0.00119 1.93755 A4 1.92726 0.00004 0.00085 -0.00109 -0.00022 1.92704 A5 1.98208 -0.00005 -0.00061 0.00064 0.00003 1.98211 A6 1.80013 0.00000 0.00108 0.00020 0.00125 1.80138 A7 2.00439 0.00001 0.00158 0.00057 0.00215 2.00654 A8 1.90312 -0.00020 0.00120 -0.00070 0.00045 1.90357 A9 1.89364 0.00016 -0.00220 -0.00014 -0.00234 1.89130 A10 1.80524 0.00007 0.00077 -0.00127 -0.00049 1.80475 A11 1.99525 -0.00005 0.00019 0.00110 0.00128 1.99653 A12 1.85258 -0.00002 -0.00151 0.00028 -0.00122 1.85136 A13 2.06971 0.00003 -0.00010 0.00016 0.00007 2.06978 A14 2.02614 0.00002 0.00049 0.00014 0.00062 2.02676 A15 2.18674 -0.00006 -0.00039 -0.00033 -0.00071 2.18603 A16 2.00974 -0.00008 0.00039 -0.00032 0.00005 2.00979 A17 2.07805 0.00011 0.00021 0.00054 0.00076 2.07881 A18 2.19502 -0.00003 -0.00056 -0.00028 -0.00083 2.19419 A19 1.96998 0.00002 0.00048 -0.00007 0.00041 1.97039 A20 2.15371 0.00004 -0.00059 0.00041 -0.00018 2.15353 A21 2.15945 -0.00006 0.00009 -0.00029 -0.00020 2.15925 A22 1.97212 0.00002 0.00040 -0.00008 0.00032 1.97244 A23 2.15427 -0.00004 0.00010 -0.00012 -0.00002 2.15425 A24 2.15679 0.00001 -0.00050 0.00021 -0.00030 2.15649 A25 1.68973 0.00002 -0.00072 -0.00075 -0.00154 1.68819 A26 1.86215 0.00007 -0.00217 0.00081 -0.00134 1.86081 A27 1.94274 -0.00002 0.00543 -0.00041 0.00502 1.94777 A28 2.03787 0.00034 0.00234 0.00229 0.00456 2.04243 A29 2.13150 0.00062 0.00049 0.00310 0.00361 2.13511 A30 1.95570 -0.00021 0.00019 -0.00122 -0.00106 1.95464 A31 2.19598 -0.00041 -0.00069 -0.00189 -0.00256 2.19342 A32 2.13423 0.00054 0.00053 0.00257 0.00311 2.13734 A33 1.96550 -0.00006 0.00065 -0.00011 0.00050 1.96600 A34 2.18343 -0.00048 -0.00119 -0.00247 -0.00364 2.17979 D1 -0.03391 0.00003 -0.00007 -0.00032 -0.00039 -0.03429 D2 -3.14050 0.00011 -0.00019 0.00061 0.00042 -3.14008 D3 2.06597 -0.00003 -0.00001 -0.00255 -0.00254 2.06343 D4 -1.04062 0.00004 -0.00013 -0.00162 -0.00173 -1.04235 D5 -2.28772 -0.00004 -0.00021 -0.00248 -0.00269 -2.29041 D6 0.88888 0.00003 -0.00033 -0.00155 -0.00189 0.88699 D7 0.99943 0.00008 0.00578 0.00227 0.00802 1.00745 D8 -1.00257 0.00008 0.00079 0.00278 0.00356 -0.99901 D9 3.13269 -0.00001 0.00627 0.00090 0.00716 3.13985 D10 1.13069 -0.00001 0.00128 0.00141 0.00270 1.13339 D11 -1.02699 -0.00005 0.00661 0.00122 0.00781 -1.01918 D12 -3.02898 -0.00005 0.00161 0.00173 0.00335 -3.02563 D13 2.34474 0.00007 0.00655 0.00476 0.01132 2.35606 D14 -0.80492 0.00002 0.00512 0.00300 0.00811 -0.79681 D15 0.09323 -0.00003 0.00537 0.00288 0.00824 0.10148 D16 -3.05643 -0.00008 0.00393 0.00112 0.00503 -3.05140 D17 -1.99282 -0.00005 0.00397 0.00374 0.00770 -1.98512 D18 1.14070 -0.00010 0.00253 0.00198 0.00449 1.14519 D19 3.11528 -0.00016 0.00049 -0.00382 -0.00333 3.11195 D20 0.00152 -0.00006 -0.00087 -0.00163 -0.00249 -0.00097 D21 1.09934 -0.00012 -0.00222 -0.00210 -0.00433 1.09501 D22 -2.01442 -0.00002 -0.00358 0.00010 -0.00349 -2.01791 D23 -0.91113 -0.00008 0.00011 -0.00198 -0.00187 -0.91300 D24 2.25829 0.00002 -0.00124 0.00021 -0.00103 2.25726 D25 -0.93566 0.00003 0.00918 0.00236 0.01156 -0.92410 D26 -3.07616 0.00008 0.00631 0.00276 0.00909 -3.06707 D27 1.10114 0.00010 0.00641 0.00200 0.00841 1.10954 D28 -2.20645 0.00000 0.00541 0.00588 0.01128 -2.19517 D29 0.93381 0.00002 0.00476 0.00292 0.00768 0.94148 D30 0.05540 0.00011 0.00581 0.00742 0.01324 0.06864 D31 -3.08753 0.00013 0.00517 0.00446 0.00963 -3.07789 D32 2.03359 0.00016 0.00591 0.00662 0.01255 2.04614 D33 -1.10934 0.00018 0.00526 0.00366 0.00894 -1.10040 D34 -0.00045 0.00001 -0.00149 0.00113 -0.00036 -0.00081 D35 3.11116 -0.00010 -0.00001 -0.00122 -0.00123 3.10993 D36 -3.10439 0.00009 -0.00163 0.00211 0.00049 -3.10390 D37 0.00723 -0.00002 -0.00015 -0.00024 -0.00039 0.00684 D38 3.13441 -0.00007 -0.00010 -0.00420 -0.00431 3.13010 D39 0.00192 -0.00002 0.00151 -0.00223 -0.00072 0.00120 D40 -0.01714 0.00002 -0.00268 0.00225 -0.00043 -0.01757 D41 3.13356 0.00007 -0.00107 0.00423 0.00316 3.13672 D42 -0.00500 0.00002 -0.00078 -0.00145 -0.00223 -0.00722 D43 3.13812 -0.00001 -0.00004 0.00193 0.00189 3.14001 D44 3.13819 -0.00003 -0.00012 -0.00338 -0.00350 3.13469 D45 -0.00188 -0.00006 0.00062 0.00000 0.00061 -0.00127 D46 -0.05596 -0.00004 -0.01001 -0.00253 -0.01255 -0.06851 D47 1.88004 0.00003 -0.01124 -0.00210 -0.01336 1.86668 D48 -0.08936 -0.00003 -0.00681 -0.00367 -0.01048 -0.09984 D49 3.04389 -0.00007 -0.00829 -0.00546 -0.01375 3.03014 D50 3.05084 0.00000 -0.00748 -0.00676 -0.01423 3.03661 D51 -0.09910 -0.00005 -0.00896 -0.00855 -0.01749 -0.11659 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.031940 0.001800 NO RMS Displacement 0.009782 0.001200 NO Predicted change in Energy=-1.872092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683717 1.848329 -2.273174 2 6 0 -0.659313 1.264002 0.091117 3 6 0 -0.276597 1.345629 -2.285059 4 1 0 0.220950 1.219465 -3.239443 5 6 0 0.254128 1.044903 -1.088414 6 1 0 1.243309 0.645548 -0.919798 7 1 0 -0.228776 0.987198 1.073800 8 1 0 -2.075329 2.080024 -3.279715 9 6 0 -2.511434 4.098291 -1.585237 10 1 0 -2.645531 4.913135 -0.887797 11 1 0 -2.966790 4.288127 -2.545535 12 6 0 -1.092239 3.550783 1.033925 13 1 0 -0.618458 3.303056 1.973785 14 1 0 -1.464710 4.565776 1.002742 15 16 0 -2.670369 0.452239 -1.491148 16 8 0 -1.805325 0.391168 -0.030530 17 8 0 -2.432904 -0.732294 -2.304878 18 6 0 -1.205127 2.692853 0.019716 19 6 0 -1.845783 2.978449 -1.288458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.642104 0.000000 3 C 1.494267 2.408183 0.000000 4 H 2.226410 3.445210 1.083660 0.000000 5 C 2.409231 1.507870 1.343154 2.158355 0.000000 6 H 3.441771 2.241519 2.159668 2.599105 1.079998 7 H 3.749752 1.107994 3.378268 4.342841 2.216235 8 H 1.104612 3.746132 2.182685 2.452566 3.361495 9 C 2.494133 3.778056 3.614055 4.299995 4.149499 10 H 3.498198 4.268431 4.504585 5.233560 4.838542 11 H 2.770031 4.628360 3.995407 4.478826 4.797501 12 C 3.766311 2.511111 4.067386 5.041942 3.549149 13 H 4.613856 2.775581 4.699590 5.676592 3.903553 14 H 4.261937 3.518726 4.752956 5.659980 4.441158 15 S 1.879924 2.684560 2.675552 3.464808 3.011001 16 O 2.677230 1.445676 2.886330 3.884454 2.405792 17 O 2.687360 3.587703 2.994631 3.424283 3.443596 18 C 2.489903 1.531218 2.826512 3.850544 2.464370 19 C 1.507681 2.500053 2.474199 3.342418 2.861511 6 7 8 9 10 6 H 0.000000 7 H 2.501638 0.000000 8 H 4.317440 4.853569 0.000000 9 C 5.144155 4.686140 2.671114 0.000000 10 H 5.773768 5.010145 3.751389 1.080914 0.000000 11 H 5.799684 5.611813 2.491875 1.079611 1.800538 12 C 4.208587 2.705388 4.662305 3.028842 2.821655 13 H 4.347568 2.514960 5.587267 4.108819 3.858760 14 H 5.137871 3.786661 4.989114 2.830514 2.255912 15 S 3.959884 3.581413 2.490528 3.650727 4.501582 16 O 3.185855 2.015020 3.671831 4.081478 4.678572 17 O 4.163104 4.385237 2.997883 4.884527 5.824449 18 C 3.327009 2.230160 3.466852 2.501513 2.797855 19 C 3.888551 3.487127 2.196581 1.336119 2.131463 11 12 13 14 15 11 H 0.000000 12 C 4.107329 0.000000 13 H 5.187416 1.081284 0.000000 14 H 3.863109 1.081627 1.803753 0.000000 15 S 3.989189 4.297378 4.933888 4.959262 0.000000 16 O 4.781270 3.409504 3.728944 4.314049 1.698657 17 O 5.054461 5.593723 6.154935 6.320388 1.456594 18 C 3.496980 1.333194 2.129534 2.131094 3.074084 19 C 2.133578 2.507759 3.500560 2.813258 2.665101 16 17 18 19 16 O 0.000000 17 O 2.613175 0.000000 18 C 2.379184 4.317732 0.000000 19 C 2.877159 3.891971 1.484360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334702 0.967037 0.703590 2 6 0 -0.399186 -1.458902 -0.042698 3 6 0 0.542250 -0.111211 1.717068 4 1 0 1.001377 0.148318 2.663728 5 6 0 0.173094 -1.348780 1.348001 6 1 0 0.278970 -2.242636 1.944831 7 1 0 -0.675322 -2.485528 -0.354848 8 1 0 0.654556 1.964945 1.052933 9 6 0 -1.806358 2.046800 0.017533 10 1 0 -2.813045 2.045613 -0.376107 11 1 0 -1.460073 3.034494 0.282313 12 6 0 -2.754751 -0.768608 -0.572308 13 1 0 -3.044220 -1.780554 -0.819991 14 1 0 -3.565901 -0.060180 -0.672718 15 16 0 1.368512 0.425932 -0.770370 16 8 0 0.613439 -1.078007 -1.001597 17 8 0 2.733988 0.271708 -0.287296 18 6 0 -1.524979 -0.430661 -0.183901 19 6 0 -1.073432 0.939493 0.165536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640701 0.9795463 0.8639229 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1961204396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003308 -0.000066 0.000489 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.340822788596E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9990 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 0.000367824 0.000430122 0.000358685 2 6 -0.000020612 0.000834736 -0.000142452 3 6 -0.000140726 0.000089699 0.000050424 4 1 0.000012747 -0.000060031 -0.000045683 5 6 0.000014754 -0.000121454 -0.000037763 6 1 -0.000013369 0.000008136 0.000010996 7 1 -0.000048119 -0.000102167 -0.000037916 8 1 0.000017013 -0.000073449 -0.000012397 9 6 0.000073543 -0.000252587 0.000285244 10 1 0.000033850 -0.000008002 -0.000083390 11 1 0.000023422 0.000016153 -0.000066875 12 6 -0.000024645 -0.000104951 -0.000376389 13 1 -0.000012250 -0.000029773 0.000042741 14 1 0.000027225 -0.000014234 0.000019888 15 16 0.000122439 -0.000160850 0.000267059 16 8 -0.000332271 -0.000249791 -0.000523146 17 8 -0.000006629 0.000213626 0.000227216 18 6 0.000425294 -0.000255409 0.000779733 19 6 -0.000519490 -0.000159775 -0.000715974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834736 RMS 0.000260872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522283 RMS 0.000116303 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.25D-05 DEPred=-1.87D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 9.6871D-01 1.6563D-01 Trust test= 1.20D+00 RLast= 5.52D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00436 0.01208 0.01255 0.01326 0.01719 Eigenvalues --- 0.01978 0.02042 0.02931 0.02958 0.02973 Eigenvalues --- 0.03121 0.04313 0.04968 0.05171 0.06669 Eigenvalues --- 0.07740 0.08195 0.10624 0.11302 0.12185 Eigenvalues --- 0.12665 0.15889 0.15978 0.16000 0.16001 Eigenvalues --- 0.16010 0.16077 0.17101 0.18084 0.20806 Eigenvalues --- 0.22092 0.24988 0.28691 0.28921 0.29880 Eigenvalues --- 0.31009 0.32829 0.33166 0.33364 0.35621 Eigenvalues --- 0.35721 0.35814 0.35954 0.35978 0.36057 Eigenvalues --- 0.37239 0.41762 0.51968 0.58309 0.74896 Eigenvalues --- 0.94131 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.70562808D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30597 -0.29097 -0.13069 0.11569 Iteration 1 RMS(Cart)= 0.00349158 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82376 -0.00015 0.00015 -0.00057 -0.00042 2.82334 R2 2.08741 -0.00001 -0.00036 0.00021 -0.00015 2.08727 R3 3.55254 0.00006 0.00065 0.00042 0.00107 3.55361 R4 2.84911 -0.00045 -0.00103 -0.00058 -0.00162 2.84749 R5 2.84946 -0.00002 0.00040 -0.00064 -0.00024 2.84922 R6 2.09380 -0.00003 -0.00038 0.00015 -0.00023 2.09357 R7 2.73193 0.00021 0.00031 0.00079 0.00110 2.73303 R8 2.89358 -0.00046 -0.00089 -0.00074 -0.00163 2.89195 R9 2.04782 0.00005 0.00013 0.00006 0.00019 2.04801 R10 2.53819 -0.00009 -0.00004 -0.00004 -0.00009 2.53811 R11 2.04090 -0.00001 0.00014 -0.00016 -0.00001 2.04089 R12 2.04263 -0.00006 -0.00008 -0.00007 -0.00016 2.04247 R13 2.04017 0.00005 -0.00010 0.00025 0.00015 2.04032 R14 2.52490 -0.00030 -0.00059 0.00027 -0.00033 2.52457 R15 2.04333 0.00004 -0.00015 0.00026 0.00010 2.04343 R16 2.04398 -0.00002 -0.00004 0.00002 -0.00002 2.04396 R17 2.51937 -0.00034 -0.00076 0.00036 -0.00041 2.51897 R18 3.21000 -0.00052 -0.00199 -0.00108 -0.00307 3.20693 R19 2.75256 -0.00030 -0.00012 -0.00021 -0.00033 2.75223 R20 2.80503 0.00038 0.00133 0.00037 0.00170 2.80673 A1 1.97922 -0.00007 0.00032 -0.00052 -0.00020 1.97902 A2 1.82110 0.00002 -0.00056 -0.00003 -0.00059 1.82052 A3 1.93755 0.00013 0.00050 0.00106 0.00156 1.93911 A4 1.92704 -0.00002 -0.00044 -0.00011 -0.00056 1.92648 A5 1.98211 0.00001 0.00007 0.00045 0.00053 1.98264 A6 1.80138 -0.00008 -0.00002 -0.00095 -0.00096 1.80041 A7 2.00654 -0.00006 0.00044 -0.00043 0.00002 2.00656 A8 1.90357 -0.00006 -0.00036 -0.00034 -0.00068 1.90289 A9 1.89130 0.00013 -0.00024 0.00030 0.00005 1.89135 A10 1.80475 -0.00002 -0.00053 -0.00048 -0.00101 1.80374 A11 1.99653 0.00000 0.00042 0.00055 0.00098 1.99751 A12 1.85136 0.00000 0.00018 0.00038 0.00056 1.85193 A13 2.06978 0.00002 0.00009 -0.00006 0.00003 2.06980 A14 2.02676 -0.00002 0.00009 0.00001 0.00011 2.02686 A15 2.18603 0.00000 -0.00025 0.00007 -0.00017 2.18586 A16 2.00979 -0.00004 -0.00020 -0.00021 -0.00041 2.00938 A17 2.07881 0.00001 0.00030 -0.00010 0.00020 2.07901 A18 2.19419 0.00003 -0.00013 0.00034 0.00021 2.19440 A19 1.97039 -0.00001 0.00017 -0.00026 -0.00009 1.97030 A20 2.15353 0.00006 0.00009 0.00030 0.00039 2.15392 A21 2.15925 -0.00005 -0.00026 -0.00005 -0.00031 2.15894 A22 1.97244 -0.00001 0.00018 -0.00027 -0.00009 1.97236 A23 2.15425 -0.00003 -0.00018 0.00002 -0.00016 2.15409 A24 2.15649 0.00004 0.00000 0.00024 0.00024 2.15674 A25 1.68819 0.00002 -0.00042 -0.00024 -0.00064 1.68755 A26 1.86081 0.00000 0.00059 -0.00048 0.00010 1.86091 A27 1.94777 -0.00009 -0.00043 0.00033 -0.00010 1.94767 A28 2.04243 0.00003 0.00098 0.00018 0.00120 2.04363 A29 2.13511 0.00011 0.00151 0.00007 0.00158 2.13669 A30 1.95464 -0.00012 -0.00040 -0.00042 -0.00082 1.95382 A31 2.19342 0.00001 -0.00112 0.00035 -0.00077 2.19265 A32 2.13734 0.00003 0.00126 -0.00008 0.00118 2.13852 A33 1.96600 -0.00001 0.00000 -0.00008 -0.00008 1.96592 A34 2.17979 -0.00002 -0.00127 0.00016 -0.00110 2.17869 D1 -0.03429 0.00002 -0.00104 0.00089 -0.00015 -0.03444 D2 -3.14008 0.00006 0.00063 0.00032 0.00095 -3.13913 D3 2.06343 -0.00003 -0.00176 0.00045 -0.00132 2.06211 D4 -1.04235 0.00001 -0.00009 -0.00012 -0.00022 -1.04258 D5 -2.29041 -0.00006 -0.00185 -0.00022 -0.00208 -2.29249 D6 0.88699 -0.00002 -0.00018 -0.00079 -0.00098 0.88601 D7 1.00745 0.00001 0.00114 0.00010 0.00126 1.00870 D8 -0.99901 0.00010 0.00161 -0.00003 0.00158 -0.99742 D9 3.13985 -0.00006 0.00096 -0.00060 0.00036 3.14021 D10 1.13339 0.00003 0.00143 -0.00074 0.00069 1.13408 D11 -1.01918 -0.00011 0.00082 -0.00068 0.00015 -1.01903 D12 -3.02563 -0.00001 0.00129 -0.00081 0.00048 -3.02516 D13 2.35606 0.00000 0.00134 0.00240 0.00374 2.35980 D14 -0.79681 0.00004 0.00190 0.00249 0.00440 -0.79242 D15 0.10148 -0.00003 0.00040 0.00180 0.00220 0.10368 D16 -3.05140 0.00001 0.00096 0.00189 0.00286 -3.04854 D17 -1.98512 0.00004 0.00090 0.00231 0.00321 -1.98191 D18 1.14519 0.00008 0.00146 0.00240 0.00387 1.14905 D19 3.11195 -0.00008 -0.00098 -0.00074 -0.00172 3.11023 D20 -0.00097 -0.00007 -0.00006 -0.00213 -0.00220 -0.00317 D21 1.09501 0.00003 -0.00036 0.00036 0.00001 1.09502 D22 -2.01791 0.00003 0.00056 -0.00104 -0.00047 -2.01838 D23 -0.91300 -0.00001 -0.00025 -0.00007 -0.00032 -0.91332 D24 2.25726 0.00000 0.00067 -0.00147 -0.00081 2.25645 D25 -0.92410 -0.00007 0.00134 -0.00041 0.00093 -0.92317 D26 -3.06707 0.00004 0.00129 0.00054 0.00182 -3.06525 D27 1.10954 0.00005 0.00098 -0.00002 0.00095 1.11049 D28 -2.19517 0.00000 0.00246 0.00246 0.00492 -2.19025 D29 0.94148 0.00001 0.00190 0.00176 0.00365 0.94514 D30 0.06864 0.00004 0.00320 0.00257 0.00577 0.07441 D31 -3.07789 0.00004 0.00264 0.00187 0.00451 -3.07339 D32 2.04614 0.00001 0.00289 0.00251 0.00539 2.05153 D33 -1.10040 0.00001 0.00233 0.00181 0.00413 -1.09627 D34 -0.00081 -0.00003 -0.00046 -0.00027 -0.00074 -0.00154 D35 3.10993 -0.00004 -0.00144 0.00122 -0.00022 3.10971 D36 -3.10390 0.00002 0.00134 -0.00089 0.00044 -3.10346 D37 0.00684 0.00001 0.00035 0.00061 0.00096 0.00780 D38 3.13010 0.00007 0.00015 0.00128 0.00142 3.13152 D39 0.00120 0.00002 -0.00050 0.00117 0.00067 0.00188 D40 -0.01757 -0.00002 0.00053 -0.00143 -0.00090 -0.01847 D41 3.13672 -0.00006 -0.00011 -0.00153 -0.00164 3.13507 D42 -0.00722 -0.00003 -0.00042 -0.00167 -0.00209 -0.00931 D43 3.14001 -0.00003 0.00021 -0.00087 -0.00065 3.13936 D44 3.13469 -0.00001 -0.00094 -0.00019 -0.00113 3.13356 D45 -0.00127 -0.00001 -0.00030 0.00061 0.00031 -0.00095 D46 -0.06851 0.00007 -0.00161 0.00015 -0.00146 -0.06998 D47 1.86668 0.00005 -0.00128 -0.00041 -0.00168 1.86500 D48 -0.09984 -0.00005 -0.00260 -0.00278 -0.00538 -0.10523 D49 3.03014 -0.00001 -0.00201 -0.00268 -0.00469 3.02545 D50 3.03661 -0.00005 -0.00318 -0.00350 -0.00669 3.02992 D51 -0.11659 -0.00001 -0.00259 -0.00341 -0.00600 -0.12259 Item Value Threshold Converged? Maximum Force 0.000522 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.012067 0.001800 NO RMS Displacement 0.003491 0.001200 NO Predicted change in Energy=-3.525674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.681988 1.849598 -2.273548 2 6 0 -0.661437 1.263842 0.091379 3 6 0 -0.275415 1.345989 -2.283780 4 1 0 0.223143 1.219204 -3.237665 5 6 0 0.253467 1.043941 -1.086703 6 1 0 1.242026 0.643585 -0.916861 7 1 0 -0.233504 0.984509 1.074346 8 1 0 -2.072078 2.081363 -3.280579 9 6 0 -2.515634 4.096328 -1.582602 10 1 0 -2.650508 4.910186 -0.884290 11 1 0 -2.971172 4.286953 -2.542749 12 6 0 -1.088041 3.553011 1.031617 13 1 0 -0.613829 3.306302 1.971589 14 1 0 -1.458324 4.568738 0.998677 15 16 0 -2.670189 0.452430 -1.494050 16 8 0 -1.808560 0.391927 -0.033277 17 8 0 -2.430267 -0.731734 -2.307285 18 6 0 -1.204525 2.692811 0.020024 19 6 0 -1.847180 2.977698 -1.288344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641498 0.000000 3 C 1.494046 2.407725 0.000000 4 H 2.226307 3.444852 1.083758 0.000000 5 C 2.409081 1.507741 1.343109 2.158303 0.000000 6 H 3.441645 2.241525 2.159737 2.599152 1.079991 7 H 3.748984 1.107871 3.377785 4.342470 2.216034 8 H 1.104534 3.745443 2.182288 2.452182 3.361174 9 C 2.494027 3.776670 3.615881 4.303252 4.151012 10 H 3.497895 4.266633 4.505900 5.236372 4.839617 11 H 2.770409 4.627387 3.997929 4.483040 4.799530 12 C 3.765436 2.511242 4.064869 5.039110 3.547162 13 H 4.613474 2.776527 4.697394 5.673872 3.901747 14 H 4.260423 3.518601 4.749727 5.656262 4.438832 15 S 1.880488 2.684596 2.675269 3.464030 3.010578 16 O 2.675750 1.446260 2.885400 3.883337 2.405574 17 O 2.687812 3.586735 2.993472 3.422331 3.441695 18 C 2.489870 1.530355 2.825718 3.849973 2.463606 19 C 1.506826 2.499385 2.474634 3.343410 2.862305 6 7 8 9 10 6 H 0.000000 7 H 2.501664 0.000000 8 H 4.317134 4.852712 0.000000 9 C 5.146324 4.685180 2.672069 0.000000 10 H 5.775531 5.008903 3.752202 1.080831 0.000000 11 H 5.802472 5.611091 2.493470 1.079692 1.800481 12 C 4.206012 2.707262 4.661449 3.027764 2.820270 13 H 4.344813 2.518019 5.586791 4.107709 3.857013 14 H 5.134978 3.788483 4.987560 2.829148 2.254652 15 S 3.959180 3.580112 2.490551 3.648249 4.499309 16 O 3.185926 2.014642 3.669959 4.077125 4.674159 17 O 4.160590 4.382543 2.998185 4.882892 5.822772 18 C 3.326062 2.229971 3.467059 2.501455 2.797393 19 C 3.889637 3.486984 2.196132 1.335946 2.131456 11 12 13 14 15 11 H 0.000000 12 C 4.106208 0.000000 13 H 5.186327 1.081337 0.000000 14 H 3.861322 1.081617 1.803738 0.000000 15 S 3.986718 4.300673 4.938001 4.962488 0.000000 16 O 4.777064 3.412565 3.733692 4.316636 1.697033 17 O 5.053240 5.595433 6.157430 6.322108 1.456420 18 C 3.497162 1.332979 2.129295 2.131027 3.075694 19 C 2.133316 2.507886 3.500899 2.813020 2.663951 16 17 18 19 16 O 0.000000 17 O 2.611560 0.000000 18 C 2.379447 4.318138 0.000000 19 C 2.874526 3.890773 1.485259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334159 0.963848 0.707824 2 6 0 -0.399983 -1.457993 -0.049301 3 6 0 0.541518 -0.118818 1.716294 4 1 0 1.001316 0.136255 2.663952 5 6 0 0.172687 -1.354750 1.341625 6 1 0 0.278626 -2.251387 1.934245 7 1 0 -0.674383 -2.483206 -0.367136 8 1 0 0.654699 1.959878 1.061624 9 6 0 -1.803989 2.047338 0.018956 10 1 0 -2.810227 2.047490 -0.375606 11 1 0 -1.457687 3.034352 0.286563 12 6 0 -2.757286 -0.765643 -0.569022 13 1 0 -3.048523 -1.776501 -0.819292 14 1 0 -3.568224 -0.056245 -0.664043 15 16 0 1.369415 0.428731 -0.768025 16 8 0 0.613282 -1.071745 -1.006261 17 8 0 2.734006 0.270464 -0.284288 18 6 0 -1.525741 -0.430230 -0.184796 19 6 0 -1.072121 0.939568 0.167166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6656211 0.9796630 0.8638188 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2269741824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001690 0.000028 0.000261 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.340870317290E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9990 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 0.000143876 0.000096016 0.000061077 2 6 0.000015386 0.000354930 -0.000039176 3 6 -0.000053056 0.000055340 -0.000081859 4 1 0.000000830 -0.000032452 -0.000018191 5 6 0.000115256 -0.000062208 0.000001232 6 1 -0.000021308 -0.000007515 0.000006587 7 1 -0.000004728 -0.000059775 0.000045886 8 1 0.000003728 -0.000015579 -0.000064668 9 6 0.000065321 -0.000065391 0.000043379 10 1 -0.000026713 -0.000019861 -0.000029608 11 1 -0.000029157 0.000002451 -0.000027497 12 6 -0.000023793 -0.000078743 -0.000094571 13 1 0.000018361 -0.000005119 0.000024841 14 1 0.000032802 -0.000006994 0.000007217 15 16 -0.000031444 -0.000052011 0.000008179 16 8 -0.000097586 -0.000167607 -0.000029341 17 8 -0.000020673 0.000086155 0.000082893 18 6 0.000012361 -0.000033877 0.000147652 19 6 -0.000099463 0.000012241 -0.000044031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354930 RMS 0.000075758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133020 RMS 0.000039398 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.75D-06 DEPred=-3.53D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 9.6871D-01 6.1684D-02 Trust test= 1.35D+00 RLast= 2.06D-02 DXMaxT set to 5.76D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00404 0.01168 0.01264 0.01325 0.01720 Eigenvalues --- 0.01948 0.02006 0.02927 0.02946 0.02977 Eigenvalues --- 0.03246 0.04261 0.04799 0.05128 0.06594 Eigenvalues --- 0.07586 0.08161 0.10543 0.11406 0.12287 Eigenvalues --- 0.12661 0.15783 0.15978 0.15998 0.16001 Eigenvalues --- 0.16004 0.16081 0.17423 0.18457 0.20744 Eigenvalues --- 0.22937 0.24988 0.28165 0.29086 0.29148 Eigenvalues --- 0.30955 0.32716 0.33031 0.33518 0.35528 Eigenvalues --- 0.35628 0.35790 0.35820 0.35973 0.36071 Eigenvalues --- 0.36594 0.39259 0.52403 0.58321 0.74415 Eigenvalues --- 0.93192 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.80120676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22121 -0.17452 -0.11364 0.06762 -0.00067 Iteration 1 RMS(Cart)= 0.00168584 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82334 -0.00002 -0.00007 -0.00006 -0.00013 2.82321 R2 2.08727 0.00005 0.00001 0.00015 0.00016 2.08743 R3 3.55361 0.00006 0.00010 0.00048 0.00059 3.55419 R4 2.84749 -0.00004 -0.00031 -0.00011 -0.00042 2.84707 R5 2.84922 0.00008 0.00010 0.00008 0.00018 2.84940 R6 2.09357 0.00005 -0.00001 0.00016 0.00015 2.09373 R7 2.73303 0.00013 0.00027 0.00035 0.00062 2.73366 R8 2.89195 -0.00011 -0.00043 -0.00021 -0.00064 2.89131 R9 2.04801 0.00002 0.00007 0.00001 0.00008 2.04809 R10 2.53811 0.00006 0.00000 0.00011 0.00010 2.53821 R11 2.04089 -0.00002 0.00000 -0.00006 -0.00006 2.04083 R12 2.04247 -0.00003 -0.00005 -0.00007 -0.00012 2.04236 R13 2.04032 0.00004 0.00008 0.00006 0.00014 2.04046 R14 2.52457 -0.00007 -0.00004 -0.00014 -0.00017 2.52440 R15 2.04343 0.00003 0.00006 0.00005 0.00011 2.04354 R16 2.04396 -0.00002 0.00000 -0.00005 -0.00006 2.04390 R17 2.51897 -0.00010 -0.00006 -0.00018 -0.00024 2.51872 R18 3.20693 -0.00006 -0.00049 -0.00019 -0.00069 3.20624 R19 2.75223 -0.00012 -0.00012 -0.00006 -0.00018 2.75205 R20 2.80673 0.00008 0.00068 -0.00023 0.00045 2.80719 A1 1.97902 -0.00004 -0.00019 -0.00009 -0.00028 1.97874 A2 1.82052 0.00004 0.00010 0.00006 0.00016 1.82068 A3 1.93911 0.00006 0.00043 0.00043 0.00086 1.93997 A4 1.92648 0.00000 -0.00027 0.00009 -0.00018 1.92631 A5 1.98264 0.00002 0.00021 0.00012 0.00034 1.98298 A6 1.80041 -0.00007 -0.00033 -0.00068 -0.00100 1.79941 A7 2.00656 -0.00002 -0.00014 0.00009 -0.00006 2.00650 A8 1.90289 0.00000 -0.00032 0.00000 -0.00031 1.90258 A9 1.89135 0.00005 0.00025 0.00010 0.00034 1.89169 A10 1.80374 -0.00003 -0.00037 -0.00034 -0.00071 1.80303 A11 1.99751 0.00001 0.00025 0.00019 0.00044 1.99794 A12 1.85193 -0.00002 0.00031 -0.00008 0.00023 1.85215 A13 2.06980 0.00001 0.00002 0.00001 0.00003 2.06983 A14 2.02686 -0.00002 -0.00002 0.00001 -0.00001 2.02685 A15 2.18586 0.00001 -0.00001 -0.00004 -0.00005 2.18581 A16 2.00938 -0.00002 -0.00015 -0.00006 -0.00021 2.00917 A17 2.07901 0.00000 0.00005 -0.00003 0.00002 2.07903 A18 2.19440 0.00002 0.00010 0.00008 0.00017 2.19458 A19 1.97030 -0.00002 -0.00008 -0.00006 -0.00014 1.97016 A20 2.15392 0.00003 0.00017 0.00010 0.00027 2.15419 A21 2.15894 -0.00001 -0.00009 -0.00004 -0.00013 2.15881 A22 1.97236 -0.00001 -0.00007 -0.00003 -0.00009 1.97227 A23 2.15409 -0.00001 -0.00005 -0.00004 -0.00009 2.15400 A24 2.15674 0.00002 0.00012 0.00006 0.00018 2.15692 A25 1.68755 0.00002 -0.00010 0.00003 -0.00006 1.68749 A26 1.86091 0.00000 0.00031 -0.00014 0.00017 1.86108 A27 1.94767 -0.00003 -0.00065 0.00054 -0.00011 1.94756 A28 2.04363 -0.00003 0.00011 -0.00006 0.00006 2.04369 A29 2.13669 -0.00006 0.00045 -0.00036 0.00008 2.13677 A30 1.95382 -0.00002 -0.00026 0.00006 -0.00020 1.95362 A31 2.19265 0.00008 -0.00019 0.00030 0.00011 2.19277 A32 2.13852 -0.00007 0.00033 -0.00032 0.00001 2.13853 A33 1.96592 0.00000 -0.00010 0.00001 -0.00008 1.96584 A34 2.17869 0.00007 -0.00023 0.00029 0.00006 2.17875 D1 -0.03444 0.00000 -0.00005 -0.00057 -0.00062 -0.03506 D2 -3.13913 0.00001 0.00026 0.00004 0.00030 -3.13883 D3 2.06211 0.00000 -0.00042 -0.00046 -0.00089 2.06122 D4 -1.04258 0.00001 -0.00011 0.00014 0.00003 -1.04254 D5 -2.29249 -0.00004 -0.00056 -0.00104 -0.00160 -2.29409 D6 0.88601 -0.00003 -0.00025 -0.00043 -0.00068 0.88533 D7 1.00870 0.00001 -0.00026 -0.00011 -0.00036 1.00835 D8 -0.99742 0.00003 0.00040 -0.00066 -0.00026 -0.99768 D9 3.14021 -0.00002 -0.00057 -0.00013 -0.00069 3.13952 D10 1.13408 0.00000 0.00009 -0.00068 -0.00060 1.13348 D11 -1.01903 -0.00004 -0.00064 -0.00033 -0.00097 -1.02000 D12 -3.02516 -0.00002 0.00002 -0.00089 -0.00087 -3.02603 D13 2.35980 0.00001 0.00032 0.00212 0.00244 2.36225 D14 -0.79242 0.00001 0.00055 0.00095 0.00151 -0.79091 D15 0.10368 0.00000 0.00002 0.00177 0.00179 0.10547 D16 -3.04854 0.00000 0.00025 0.00060 0.00086 -3.04768 D17 -1.98191 0.00004 0.00044 0.00202 0.00247 -1.97944 D18 1.14905 0.00004 0.00067 0.00086 0.00153 1.15059 D19 3.11023 -0.00003 -0.00061 -0.00019 -0.00080 3.10943 D20 -0.00317 -0.00002 -0.00046 0.00019 -0.00027 -0.00344 D21 1.09502 0.00002 0.00015 0.00018 0.00034 1.09536 D22 -2.01838 0.00002 0.00030 0.00057 0.00087 -2.01751 D23 -0.91332 0.00001 -0.00017 0.00022 0.00005 -0.91328 D24 2.25645 0.00001 -0.00002 0.00061 0.00058 2.25704 D25 -0.92317 -0.00003 -0.00070 -0.00020 -0.00090 -0.92407 D26 -3.06525 0.00000 -0.00016 -0.00011 -0.00027 -3.06552 D27 1.11049 0.00002 -0.00040 -0.00013 -0.00053 1.10996 D28 -2.19025 0.00000 0.00077 0.00111 0.00188 -2.18837 D29 0.94514 -0.00001 0.00043 0.00044 0.00087 0.94600 D30 0.07441 0.00002 0.00099 0.00146 0.00245 0.07686 D31 -3.07339 0.00001 0.00064 0.00079 0.00144 -3.07195 D32 2.05153 -0.00002 0.00086 0.00110 0.00195 2.05348 D33 -1.09627 -0.00003 0.00051 0.00043 0.00094 -1.09533 D34 -0.00154 -0.00001 0.00005 -0.00010 -0.00006 -0.00160 D35 3.10971 -0.00001 -0.00012 -0.00052 -0.00064 3.10908 D36 -3.10346 0.00001 0.00039 0.00054 0.00093 -3.10253 D37 0.00780 0.00000 0.00022 0.00013 0.00035 0.00815 D38 3.13152 -0.00002 0.00014 -0.00129 -0.00115 3.13038 D39 0.00188 -0.00002 -0.00012 0.00002 -0.00010 0.00178 D40 -0.01847 0.00001 0.00020 -0.00044 -0.00023 -0.01870 D41 3.13507 0.00001 -0.00006 0.00088 0.00082 3.13589 D42 -0.00931 0.00000 -0.00044 -0.00018 -0.00063 -0.00994 D43 3.13936 0.00001 -0.00005 0.00058 0.00053 3.13989 D44 3.13356 -0.00003 -0.00039 -0.00100 -0.00139 3.13216 D45 -0.00095 -0.00001 0.00000 -0.00024 -0.00024 -0.00119 D46 -0.06998 0.00004 0.00066 0.00018 0.00084 -0.06914 D47 1.86500 0.00004 0.00077 0.00019 0.00096 1.86597 D48 -0.10523 -0.00002 -0.00062 -0.00096 -0.00158 -0.10681 D49 3.02545 -0.00001 -0.00038 -0.00216 -0.00254 3.02291 D50 3.02992 -0.00003 -0.00097 -0.00166 -0.00263 3.02729 D51 -0.12259 -0.00003 -0.00073 -0.00286 -0.00359 -0.12617 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007642 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy=-6.922020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680604 1.850469 -2.273879 2 6 0 -0.662000 1.264127 0.091479 3 6 0 -0.274356 1.346143 -2.283389 4 1 0 0.224412 1.218361 -3.237082 5 6 0 0.253711 1.043677 -1.085997 6 1 0 1.241698 0.642271 -0.915499 7 1 0 -0.235174 0.983740 1.074719 8 1 0 -2.069874 2.082196 -3.281330 9 6 0 -2.517626 4.095360 -1.582016 10 1 0 -2.654552 4.908457 -0.883312 11 1 0 -2.973754 4.285470 -2.542067 12 6 0 -1.086430 3.553561 1.031097 13 1 0 -0.611748 3.306827 1.970893 14 1 0 -1.455126 4.569820 0.997795 15 16 0 -2.670379 0.453693 -1.494929 16 8 0 -1.809426 0.392212 -0.034221 17 8 0 -2.431206 -0.730552 -2.308093 18 6 0 -1.204385 2.693001 0.020151 19 6 0 -1.847197 2.977848 -1.288422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641263 0.000000 3 C 1.493977 2.407695 0.000000 4 H 2.226299 3.444872 1.083803 0.000000 5 C 2.409056 1.507839 1.343164 2.158365 0.000000 6 H 3.441625 2.241601 2.159856 2.599326 1.079960 7 H 3.748812 1.107952 3.377834 4.342568 2.216145 8 H 1.104621 3.745290 2.182097 2.451921 3.361110 9 C 2.493756 3.776217 3.616958 4.305246 4.152002 10 H 3.497648 4.266336 4.507286 5.238843 4.841033 11 H 2.770089 4.626909 3.999163 4.485362 4.800614 12 C 3.765160 2.510882 4.064232 5.038732 3.546489 13 H 4.613189 2.776210 4.696491 5.673082 3.900698 14 H 4.260230 3.518247 4.748946 5.655733 4.438018 15 S 1.880798 2.684601 2.675643 3.464048 3.010916 16 O 2.675664 1.446590 2.885339 3.882955 2.405655 17 O 2.688167 3.587030 2.994207 3.422512 3.442410 18 C 2.489823 1.530016 2.825823 3.850402 2.463713 19 C 1.506607 2.499132 2.475127 3.344344 2.862833 6 7 8 9 10 6 H 0.000000 7 H 2.501743 0.000000 8 H 4.317065 4.852618 0.000000 9 C 5.147872 4.685084 2.672262 0.000000 10 H 5.777728 5.009059 3.752344 1.080769 0.000000 11 H 5.804193 5.610916 2.493576 1.079765 1.800408 12 C 4.205357 2.707493 4.661449 3.028238 2.821296 13 H 4.343545 2.518266 5.586743 4.108201 3.858076 14 H 5.134121 3.788690 4.987695 2.830096 2.256515 15 S 3.959248 3.579703 2.490755 3.645910 4.496582 16 O 3.185676 2.014429 3.669823 4.075601 4.672437 17 O 4.161031 4.382325 2.998217 4.880992 5.820507 18 C 3.326298 2.230035 3.467266 2.501630 2.797762 19 C 3.890406 3.487050 2.196238 1.335854 2.131475 11 12 13 14 15 11 H 0.000000 12 C 4.106724 0.000000 13 H 5.186870 1.081396 0.000000 14 H 3.862345 1.081586 1.803707 0.000000 15 S 3.983848 4.301034 4.938649 4.963166 0.000000 16 O 4.775187 3.413467 3.734956 4.317754 1.696670 17 O 5.050700 5.595734 6.157968 6.322624 1.456322 18 C 3.497368 1.332850 2.129177 2.130988 3.075567 19 C 2.133221 2.508063 3.501099 2.813340 2.663012 16 17 18 19 16 O 0.000000 17 O 2.611073 0.000000 18 C 2.379635 4.318162 0.000000 19 C 2.874015 3.890119 1.485499 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334251 0.961826 0.710670 2 6 0 -0.400962 -1.457595 -0.052306 3 6 0 0.541310 -0.123258 1.716497 4 1 0 1.002108 0.129211 2.664417 5 6 0 0.171964 -1.358204 1.338900 6 1 0 0.278057 -2.256453 1.928990 7 1 0 -0.675103 -2.482065 -0.373032 8 1 0 0.655585 1.956797 1.066991 9 6 0 -1.801452 2.048567 0.020316 10 1 0 -2.806887 2.050722 -0.376112 11 1 0 -1.453947 3.034961 0.288942 12 6 0 -2.758152 -0.763580 -0.568567 13 1 0 -3.050078 -1.774005 -0.820036 14 1 0 -3.569184 -0.053968 -0.660797 15 16 0 1.369191 0.429969 -0.766972 16 8 0 0.613013 -1.069579 -1.008300 17 8 0 2.733880 0.270339 -0.284251 18 6 0 -1.526078 -0.429330 -0.185478 19 6 0 -1.071339 0.939778 0.168733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654056 0.9798796 0.8638901 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2297271105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000913 -0.000022 0.000252 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.340878703461E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9990 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 0.000090290 -0.000016961 -0.000052577 2 6 0.000024021 0.000057274 -0.000018398 3 6 -0.000046002 0.000000657 -0.000014348 4 1 0.000000822 -0.000000677 0.000003630 5 6 0.000009638 -0.000026453 0.000007243 6 1 -0.000013821 0.000006152 0.000004601 7 1 0.000005131 -0.000012747 0.000020509 8 1 0.000009722 0.000000111 -0.000019366 9 6 -0.000042477 0.000004336 0.000002396 10 1 -0.000001057 0.000003259 -0.000010328 11 1 0.000002168 0.000013493 -0.000014751 12 6 0.000031942 0.000027452 0.000027015 13 1 -0.000003668 -0.000000854 0.000018830 14 1 -0.000001470 -0.000002188 0.000009161 15 16 -0.000046915 -0.000007099 -0.000052870 16 8 0.000022200 -0.000066154 0.000055148 17 8 -0.000009360 0.000025081 0.000021567 18 6 -0.000033746 0.000006822 -0.000118282 19 6 0.000002581 -0.000011505 0.000130821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130821 RMS 0.000035490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063878 RMS 0.000017061 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.39D-07 DEPred=-6.92D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.48D-03 DXMaxT set to 5.76D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00368 0.01037 0.01233 0.01330 0.01722 Eigenvalues --- 0.01865 0.02003 0.02917 0.02950 0.02994 Eigenvalues --- 0.03422 0.04267 0.04896 0.05123 0.06594 Eigenvalues --- 0.07436 0.08087 0.10118 0.11111 0.12173 Eigenvalues --- 0.12458 0.15845 0.15983 0.15987 0.16001 Eigenvalues --- 0.16004 0.16075 0.17442 0.18264 0.20514 Eigenvalues --- 0.22485 0.24989 0.28499 0.28983 0.29521 Eigenvalues --- 0.31029 0.32650 0.33140 0.33584 0.35543 Eigenvalues --- 0.35637 0.35764 0.35833 0.35984 0.36069 Eigenvalues --- 0.36684 0.42533 0.52427 0.58355 0.77619 Eigenvalues --- 0.92782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.37427490D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24383 -0.19191 -0.11451 0.07391 -0.01131 Iteration 1 RMS(Cart)= 0.00076435 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82321 -0.00004 -0.00008 -0.00005 -0.00013 2.82308 R2 2.08743 0.00001 0.00008 -0.00001 0.00007 2.08751 R3 3.55419 0.00002 0.00000 0.00020 0.00020 3.55440 R4 2.84707 0.00006 -0.00012 0.00023 0.00011 2.84719 R5 2.84940 0.00000 -0.00002 -0.00002 -0.00004 2.84936 R6 2.09373 0.00002 0.00008 0.00003 0.00011 2.09383 R7 2.73366 0.00003 0.00013 0.00011 0.00024 2.73390 R8 2.89131 0.00002 -0.00021 0.00016 -0.00005 2.89126 R9 2.04809 0.00000 0.00001 0.00000 0.00001 2.04810 R10 2.53821 0.00001 0.00000 0.00001 0.00002 2.53823 R11 2.04083 -0.00001 -0.00004 -0.00002 -0.00005 2.04077 R12 2.04236 0.00000 -0.00004 0.00000 -0.00004 2.04232 R13 2.04046 0.00001 0.00005 0.00002 0.00007 2.04053 R14 2.52440 0.00004 -0.00007 0.00010 0.00003 2.52443 R15 2.04354 0.00001 0.00005 0.00002 0.00007 2.04361 R16 2.04390 0.00000 -0.00002 0.00000 -0.00002 2.04388 R17 2.51872 0.00006 -0.00007 0.00011 0.00004 2.51877 R18 3.20624 0.00005 0.00007 0.00004 0.00011 3.20635 R19 2.75205 -0.00003 -0.00006 -0.00003 -0.00008 2.75197 R20 2.80719 -0.00004 -0.00002 -0.00007 -0.00009 2.80710 A1 1.97874 -0.00001 -0.00014 -0.00003 -0.00016 1.97857 A2 1.82068 0.00001 0.00020 -0.00009 0.00011 1.82078 A3 1.93997 0.00001 0.00021 0.00029 0.00050 1.94048 A4 1.92631 0.00000 -0.00004 0.00005 0.00002 1.92632 A5 1.98298 0.00001 0.00009 0.00006 0.00015 1.98313 A6 1.79941 -0.00002 -0.00034 -0.00033 -0.00068 1.79874 A7 2.00650 0.00000 -0.00011 0.00005 -0.00006 2.00644 A8 1.90258 0.00000 -0.00011 -0.00013 -0.00023 1.90234 A9 1.89169 0.00001 0.00017 -0.00003 0.00015 1.89184 A10 1.80303 -0.00001 -0.00017 -0.00006 -0.00024 1.80279 A11 1.99794 0.00000 0.00008 0.00004 0.00012 1.99807 A12 1.85215 0.00000 0.00012 0.00012 0.00024 1.85240 A13 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A14 2.02685 0.00000 -0.00002 0.00007 0.00005 2.02690 A15 2.18581 0.00000 0.00001 -0.00007 -0.00006 2.18575 A16 2.00917 0.00000 -0.00006 -0.00002 -0.00008 2.00909 A17 2.07903 -0.00001 -0.00003 0.00001 -0.00002 2.07901 A18 2.19458 0.00000 0.00009 0.00001 0.00011 2.19468 A19 1.97016 -0.00001 -0.00005 -0.00005 -0.00010 1.97006 A20 2.15419 0.00001 0.00008 0.00003 0.00011 2.15431 A21 2.15881 0.00000 -0.00003 0.00002 -0.00001 2.15880 A22 1.97227 -0.00001 -0.00004 -0.00004 -0.00008 1.97219 A23 2.15400 0.00000 -0.00003 0.00003 0.00000 2.15400 A24 2.15692 0.00001 0.00006 0.00002 0.00008 2.15700 A25 1.68749 0.00000 0.00003 -0.00003 0.00000 1.68749 A26 1.86108 0.00000 0.00007 0.00000 0.00007 1.86115 A27 1.94756 -0.00001 -0.00020 0.00014 -0.00006 1.94749 A28 2.04369 -0.00002 -0.00015 0.00004 -0.00011 2.04358 A29 2.13677 -0.00004 -0.00011 -0.00004 -0.00015 2.13662 A30 1.95362 0.00001 -0.00002 0.00000 -0.00002 1.95360 A31 2.19277 0.00003 0.00013 0.00004 0.00017 2.19294 A32 2.13853 -0.00003 -0.00012 0.00001 -0.00011 2.13842 A33 1.96584 0.00000 -0.00004 -0.00004 -0.00007 1.96577 A34 2.17875 0.00003 0.00015 0.00003 0.00018 2.17893 D1 -0.03506 0.00000 -0.00013 -0.00001 -0.00014 -0.03521 D2 -3.13883 0.00000 0.00009 -0.00001 0.00008 -3.13875 D3 2.06122 0.00000 -0.00012 -0.00002 -0.00014 2.06108 D4 -1.04254 -0.00001 0.00010 -0.00002 0.00008 -1.04246 D5 -2.29409 -0.00001 -0.00033 -0.00032 -0.00066 -2.29474 D6 0.88533 -0.00002 -0.00011 -0.00032 -0.00043 0.88490 D7 1.00835 0.00000 -0.00037 -0.00002 -0.00039 1.00796 D8 -0.99768 0.00000 -0.00018 -0.00015 -0.00034 -0.99802 D9 3.13952 -0.00001 -0.00043 -0.00008 -0.00051 3.13900 D10 1.13348 0.00000 -0.00025 -0.00021 -0.00046 1.13302 D11 -1.02000 -0.00001 -0.00054 -0.00018 -0.00072 -1.02071 D12 -3.02603 -0.00001 -0.00036 -0.00031 -0.00066 -3.02669 D13 2.36225 0.00001 0.00026 0.00096 0.00122 2.36346 D14 -0.79091 0.00002 0.00022 0.00089 0.00111 -0.78979 D15 0.10547 0.00000 0.00018 0.00069 0.00087 0.10634 D16 -3.04768 0.00001 0.00015 0.00062 0.00076 -3.04692 D17 -1.97944 0.00001 0.00039 0.00081 0.00120 -1.97825 D18 1.15059 0.00002 0.00036 0.00073 0.00109 1.15168 D19 3.10943 0.00000 -0.00006 -0.00004 -0.00010 3.10933 D20 -0.00344 -0.00001 -0.00005 -0.00006 -0.00011 -0.00355 D21 1.09536 0.00002 0.00029 0.00010 0.00039 1.09576 D22 -2.01751 0.00001 0.00031 0.00008 0.00039 -2.01712 D23 -0.91328 0.00001 0.00011 0.00004 0.00015 -0.91312 D24 2.25704 0.00000 0.00013 0.00002 0.00015 2.25718 D25 -0.92407 -0.00001 -0.00065 -0.00008 -0.00073 -0.92480 D26 -3.06552 0.00000 -0.00037 -0.00004 -0.00041 -3.06593 D27 1.10996 0.00000 -0.00043 -0.00011 -0.00055 1.10941 D28 -2.18837 -0.00001 0.00015 0.00045 0.00060 -2.18777 D29 0.94600 -0.00001 0.00005 0.00054 0.00058 0.94659 D30 0.07686 0.00000 0.00022 0.00053 0.00075 0.07761 D31 -3.07195 0.00000 0.00012 0.00061 0.00073 -3.07122 D32 2.05348 -0.00001 0.00013 0.00055 0.00068 2.05415 D33 -1.09533 -0.00001 0.00002 0.00063 0.00066 -1.09468 D34 -0.00160 0.00000 -0.00007 -0.00005 -0.00012 -0.00172 D35 3.10908 0.00001 -0.00009 -0.00003 -0.00012 3.10896 D36 -3.10253 -0.00001 0.00017 -0.00005 0.00012 -3.10241 D37 0.00815 0.00000 0.00015 -0.00003 0.00012 0.00827 D38 3.13038 0.00001 0.00006 -0.00007 -0.00001 3.13036 D39 0.00178 0.00000 0.00010 0.00001 0.00011 0.00189 D40 -0.01870 0.00000 -0.00015 -0.00030 -0.00044 -0.01915 D41 3.13589 -0.00002 -0.00011 -0.00021 -0.00032 3.13557 D42 -0.00994 -0.00001 -0.00014 -0.00025 -0.00039 -0.01033 D43 3.13989 -0.00001 -0.00002 -0.00034 -0.00036 3.13953 D44 3.13216 0.00000 -0.00018 0.00020 0.00002 3.13218 D45 -0.00119 0.00000 -0.00006 0.00011 0.00004 -0.00115 D46 -0.06914 0.00002 0.00065 0.00005 0.00069 -0.06845 D47 1.86597 0.00001 0.00068 0.00007 0.00075 1.86672 D48 -0.10681 -0.00001 -0.00019 -0.00094 -0.00113 -0.10793 D49 3.02291 0.00000 -0.00022 -0.00101 -0.00124 3.02167 D50 3.02729 -0.00002 -0.00030 -0.00085 -0.00115 3.02614 D51 -0.12617 -0.00001 -0.00033 -0.00093 -0.00126 -0.12744 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003550 0.001800 NO RMS Displacement 0.000764 0.001200 YES Predicted change in Energy=-1.488017D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679913 1.850814 -2.274077 2 6 0 -0.662128 1.264256 0.091495 3 6 0 -0.273879 1.346087 -2.283206 4 1 0 0.225052 1.217984 -3.236776 5 6 0 0.253819 1.043402 -1.085697 6 1 0 1.241561 0.641608 -0.914886 7 1 0 -0.235660 0.983592 1.074875 8 1 0 -2.068713 2.082571 -3.281747 9 6 0 -2.518785 4.094867 -1.581768 10 1 0 -2.656430 4.907817 -0.883068 11 1 0 -2.974856 4.284824 -2.541919 12 6 0 -1.085573 3.553847 1.030890 13 1 0 -0.610890 3.306937 1.970680 14 1 0 -1.453962 4.570211 0.997734 15 16 0 -2.670532 0.454399 -1.495293 16 8 0 -1.809592 0.392229 -0.034540 17 8 0 -2.432029 -0.729899 -2.308498 18 6 0 -1.204182 2.693221 0.020046 19 6 0 -1.847324 2.977912 -1.288345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641187 0.000000 3 C 1.493909 2.407621 0.000000 4 H 2.226242 3.444796 1.083808 0.000000 5 C 2.409041 1.507818 1.343172 2.158344 0.000000 6 H 3.441597 2.241546 2.159896 2.599361 1.079931 7 H 3.748789 1.108009 3.377805 4.342526 2.216131 8 H 1.104661 3.745248 2.181954 2.451711 3.361051 9 C 2.493746 3.776155 3.617653 4.306292 4.152693 10 H 3.497679 4.266444 4.508088 5.240014 4.841933 11 H 2.770021 4.626814 3.999798 4.486395 4.801222 12 C 3.765152 2.510776 4.064023 5.038549 3.546300 13 H 4.613140 2.776059 4.696174 5.672752 3.900352 14 H 4.260389 3.518182 4.748908 5.655757 4.437970 15 S 1.880906 2.684670 2.675792 3.464135 3.011067 16 O 2.675783 1.446717 2.885266 3.882778 2.405540 17 O 2.688297 3.587363 2.994657 3.422868 3.442908 18 C 2.489773 1.529990 2.825810 3.850445 2.463805 19 C 1.506666 2.499053 2.475546 3.344917 2.863249 6 7 8 9 10 6 H 0.000000 7 H 2.501657 0.000000 8 H 4.316981 4.852627 0.000000 9 C 5.148780 4.685130 2.672420 0.000000 10 H 5.778918 5.009312 3.752478 1.080748 0.000000 11 H 5.805035 5.610929 2.493663 1.079803 1.800362 12 C 4.205085 2.707489 4.661551 3.028661 2.822067 13 H 4.343045 2.518172 5.586797 4.108623 3.858877 14 H 5.133993 3.788673 4.988008 2.830836 2.257725 15 S 3.959343 3.579723 2.490892 3.644655 4.495325 16 O 3.185394 2.014392 3.669980 4.075095 4.672009 17 O 4.161544 4.382613 2.998199 4.879962 5.819454 18 C 3.326391 2.230142 3.467296 2.501720 2.798048 19 C 3.890887 3.487059 2.196429 1.335869 2.131534 11 12 13 14 15 11 H 0.000000 12 C 4.107151 0.000000 13 H 5.187306 1.081431 0.000000 14 H 3.863121 1.081575 1.803678 0.000000 15 S 3.982485 4.301195 4.938832 4.963379 0.000000 16 O 4.774629 3.413968 3.735413 4.318286 1.696727 17 O 5.049414 5.595975 6.158242 6.322891 1.456279 18 C 3.497449 1.332874 2.129229 2.131045 3.075510 19 C 2.133259 2.508151 3.501181 2.813593 2.662445 16 17 18 19 16 O 0.000000 17 O 2.611031 0.000000 18 C 2.379930 4.318272 0.000000 19 C 2.873883 3.889788 1.485452 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334403 0.960737 0.712192 2 6 0 -0.401489 -1.457455 -0.053756 3 6 0 0.541307 -0.125632 1.716560 4 1 0 1.002425 0.125483 2.664691 5 6 0 0.171698 -1.360048 1.337461 6 1 0 0.277717 -2.259100 1.926287 7 1 0 -0.675777 -2.481530 -0.375812 8 1 0 0.656108 1.955132 1.069906 9 6 0 -1.800076 2.049353 0.021045 10 1 0 -2.805271 2.052614 -0.375929 11 1 0 -1.452032 3.035335 0.290634 12 6 0 -2.758643 -0.762497 -0.568393 13 1 0 -3.050790 -1.772663 -0.820794 14 1 0 -3.569627 -0.052738 -0.659789 15 16 0 1.369008 0.430629 -0.766451 16 8 0 0.612856 -1.068756 -1.009271 17 8 0 2.733831 0.270474 -0.284417 18 6 0 -1.526312 -0.428740 -0.185617 19 6 0 -1.070950 0.939892 0.169430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651662 0.9799905 0.8638909 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2267040599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000474 -0.000023 0.000134 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.340880509224E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9990 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 0.000021791 -0.000014143 -0.000041196 2 6 -0.000001478 -0.000038539 0.000007567 3 6 -0.000032544 -0.000005789 0.000001990 4 1 0.000001695 0.000004363 0.000002509 5 6 -0.000004058 0.000008123 0.000003839 6 1 -0.000001736 0.000001337 -0.000000417 7 1 -0.000003070 0.000010375 0.000002307 8 1 0.000007947 0.000009515 0.000008861 9 6 -0.000008941 0.000003194 -0.000012126 10 1 -0.000004607 -0.000001458 0.000004947 11 1 -0.000000723 0.000000413 0.000002812 12 6 0.000002878 0.000006328 0.000022638 13 1 0.000002779 0.000003260 -0.000002959 14 1 0.000002670 0.000001143 -0.000002556 15 16 -0.000024034 0.000004387 -0.000037264 16 8 0.000045553 0.000005763 0.000044871 17 8 -0.000003994 -0.000002980 0.000002476 18 6 -0.000037535 0.000000693 -0.000065066 19 6 0.000037406 0.000004015 0.000056767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065066 RMS 0.000020006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045634 RMS 0.000008696 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.81D-07 DEPred=-1.49D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 4.68D-03 DXMaxT set to 5.76D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00337 0.00889 0.01224 0.01333 0.01717 Eigenvalues --- 0.01938 0.02022 0.02912 0.02956 0.03009 Eigenvalues --- 0.03722 0.04185 0.04958 0.05149 0.06696 Eigenvalues --- 0.07385 0.07885 0.10262 0.11455 0.12136 Eigenvalues --- 0.12444 0.15835 0.15968 0.16000 0.16003 Eigenvalues --- 0.16016 0.16070 0.16948 0.17894 0.20682 Eigenvalues --- 0.21867 0.24992 0.28495 0.28914 0.29944 Eigenvalues --- 0.30929 0.32862 0.33381 0.33711 0.35642 Eigenvalues --- 0.35701 0.35814 0.35884 0.35978 0.36069 Eigenvalues --- 0.38378 0.41559 0.52346 0.58374 0.77029 Eigenvalues --- 0.92935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.82955486D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21744 -0.14660 -0.13003 0.06297 -0.00378 Iteration 1 RMS(Cart)= 0.00039731 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82308 -0.00003 -0.00001 -0.00011 -0.00012 2.82296 R2 2.08751 -0.00001 0.00003 -0.00005 -0.00002 2.08749 R3 3.55440 0.00001 0.00004 0.00003 0.00007 3.55447 R4 2.84719 0.00002 0.00009 -0.00004 0.00005 2.84723 R5 2.84936 -0.00001 0.00002 -0.00006 -0.00004 2.84932 R6 2.09383 0.00000 0.00004 -0.00003 0.00001 2.09384 R7 2.73390 -0.00002 0.00004 -0.00006 -0.00002 2.73388 R8 2.89126 0.00001 0.00004 -0.00003 0.00001 2.89127 R9 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R10 2.53823 0.00001 0.00002 -0.00001 0.00000 2.53823 R11 2.04077 0.00000 -0.00001 0.00000 -0.00002 2.04076 R12 2.04232 0.00000 -0.00001 0.00000 0.00000 2.04231 R13 2.04053 0.00000 0.00001 -0.00001 0.00001 2.04054 R14 2.52443 0.00001 0.00001 -0.00001 0.00001 2.52443 R15 2.04361 0.00000 0.00001 -0.00001 0.00001 2.04361 R16 2.04388 0.00000 -0.00001 0.00000 -0.00001 2.04387 R17 2.51877 0.00002 0.00002 0.00001 0.00003 2.51879 R18 3.20635 0.00005 0.00013 0.00006 0.00019 3.20654 R19 2.75197 0.00000 -0.00001 -0.00001 -0.00002 2.75195 R20 2.80710 -0.00004 -0.00008 -0.00008 -0.00016 2.80694 A1 1.97857 0.00000 -0.00004 0.00003 0.00000 1.97857 A2 1.82078 0.00000 0.00005 -0.00003 0.00002 1.82080 A3 1.94048 0.00000 0.00008 0.00006 0.00014 1.94062 A4 1.92632 0.00000 0.00002 0.00009 0.00012 1.92644 A5 1.98313 0.00000 0.00003 -0.00005 -0.00002 1.98311 A6 1.79874 -0.00001 -0.00016 -0.00012 -0.00027 1.79847 A7 2.00644 0.00001 -0.00001 0.00006 0.00005 2.00650 A8 1.90234 0.00000 -0.00003 -0.00002 -0.00005 1.90229 A9 1.89184 -0.00001 0.00004 -0.00006 -0.00002 1.89182 A10 1.80279 0.00000 -0.00004 0.00005 0.00001 1.80280 A11 1.99807 0.00000 0.00001 -0.00005 -0.00005 1.99802 A12 1.85240 0.00000 0.00003 0.00003 0.00006 1.85246 A13 2.06983 0.00000 0.00000 -0.00001 -0.00001 2.06983 A14 2.02690 0.00000 0.00001 0.00005 0.00005 2.02695 A15 2.18575 0.00000 -0.00001 -0.00003 -0.00004 2.18571 A16 2.00909 0.00000 -0.00001 0.00001 0.00000 2.00909 A17 2.07901 0.00000 -0.00001 0.00000 -0.00001 2.07900 A18 2.19468 0.00000 0.00002 -0.00001 0.00001 2.19469 A19 1.97006 0.00000 -0.00002 0.00001 -0.00002 1.97004 A20 2.15431 0.00000 0.00002 -0.00002 0.00000 2.15431 A21 2.15880 0.00000 0.00001 0.00001 0.00002 2.15881 A22 1.97219 0.00000 -0.00002 0.00000 -0.00001 1.97217 A23 2.15400 0.00000 0.00000 0.00001 0.00002 2.15401 A24 2.15700 0.00000 0.00001 -0.00002 0.00000 2.15700 A25 1.68749 0.00000 0.00003 -0.00002 0.00001 1.68750 A26 1.86115 0.00001 0.00002 0.00004 0.00006 1.86121 A27 1.94749 0.00000 0.00000 -0.00002 -0.00002 1.94748 A28 2.04358 -0.00001 -0.00007 0.00002 -0.00005 2.04353 A29 2.13662 -0.00001 -0.00011 0.00000 -0.00011 2.13652 A30 1.95360 0.00001 0.00003 0.00002 0.00005 1.95365 A31 2.19294 0.00000 0.00008 -0.00003 0.00005 2.19299 A32 2.13842 -0.00001 -0.00008 0.00000 -0.00008 2.13834 A33 1.96577 0.00000 -0.00001 0.00002 0.00001 1.96578 A34 2.17893 0.00000 0.00010 -0.00002 0.00007 2.17900 D1 -0.03521 0.00000 -0.00007 0.00003 -0.00004 -0.03524 D2 -3.13875 -0.00001 -0.00001 -0.00015 -0.00017 -3.13891 D3 2.06108 0.00001 -0.00003 0.00014 0.00012 2.06120 D4 -1.04246 0.00000 0.00003 -0.00004 -0.00001 -1.04247 D5 -2.29474 0.00000 -0.00014 0.00002 -0.00013 -2.29487 D6 0.88490 -0.00001 -0.00009 -0.00017 -0.00026 0.88465 D7 1.00796 0.00000 -0.00015 -0.00004 -0.00020 1.00776 D8 -0.99802 0.00000 -0.00017 -0.00003 -0.00020 -0.99822 D9 3.13900 0.00000 -0.00016 0.00003 -0.00013 3.13888 D10 1.13302 0.00000 -0.00017 0.00004 -0.00013 1.13289 D11 -1.02071 0.00000 -0.00020 -0.00005 -0.00025 -1.02096 D12 -3.02669 0.00000 -0.00022 -0.00004 -0.00026 -3.02695 D13 2.36346 0.00001 0.00026 0.00044 0.00070 2.36417 D14 -0.78979 0.00000 0.00012 0.00027 0.00039 -0.78941 D15 0.10634 0.00001 0.00022 0.00039 0.00060 0.10694 D16 -3.04692 0.00000 0.00008 0.00021 0.00029 -3.04663 D17 -1.97825 0.00000 0.00027 0.00037 0.00065 -1.97760 D18 1.15168 0.00000 0.00013 0.00019 0.00033 1.15201 D19 3.10933 0.00001 0.00001 0.00006 0.00007 3.10940 D20 -0.00355 0.00001 0.00008 0.00000 0.00007 -0.00347 D21 1.09576 0.00000 0.00009 -0.00003 0.00006 1.09581 D22 -2.01712 0.00000 0.00016 -0.00009 0.00007 -2.01706 D23 -0.91312 0.00001 0.00005 -0.00002 0.00003 -0.91310 D24 2.25718 0.00000 0.00012 -0.00008 0.00003 2.25722 D25 -0.92480 0.00000 -0.00023 -0.00002 -0.00025 -0.92505 D26 -3.06593 -0.00001 -0.00018 -0.00011 -0.00029 -3.06623 D27 1.10941 -0.00001 -0.00018 -0.00009 -0.00027 1.10914 D28 -2.18777 0.00000 0.00002 0.00035 0.00036 -2.18741 D29 0.94659 -0.00001 0.00000 0.00013 0.00013 0.94672 D30 0.07761 0.00000 0.00005 0.00033 0.00038 0.07799 D31 -3.07122 0.00000 0.00003 0.00012 0.00015 -3.07107 D32 2.05415 0.00000 0.00001 0.00039 0.00040 2.05456 D33 -1.09468 -0.00001 0.00000 0.00018 0.00018 -1.09450 D34 -0.00172 0.00000 0.00001 0.00007 0.00008 -0.00164 D35 3.10896 0.00001 -0.00006 0.00013 0.00007 3.10903 D36 -3.10241 0.00000 0.00007 -0.00013 -0.00006 -3.10247 D37 0.00827 0.00000 -0.00001 -0.00006 -0.00007 0.00820 D38 3.13036 -0.00001 -0.00018 -0.00016 -0.00034 3.13002 D39 0.00189 0.00000 -0.00003 0.00004 0.00001 0.00190 D40 -0.01915 0.00000 -0.00006 -0.00017 -0.00023 -0.01938 D41 3.13557 0.00000 0.00010 0.00003 0.00013 3.13569 D42 -0.01033 0.00000 -0.00001 -0.00003 -0.00005 -0.01037 D43 3.13953 0.00001 0.00000 0.00021 0.00021 3.13974 D44 3.13218 -0.00001 -0.00004 -0.00023 -0.00027 3.13191 D45 -0.00115 0.00000 -0.00002 0.00001 -0.00001 -0.00116 D46 -0.06845 0.00000 0.00025 0.00005 0.00030 -0.06815 D47 1.86672 0.00001 0.00028 0.00008 0.00036 1.86708 D48 -0.10793 0.00000 -0.00008 -0.00026 -0.00033 -0.10827 D49 3.02167 0.00000 -0.00022 -0.00044 -0.00066 3.02101 D50 3.02614 -0.00001 -0.00009 -0.00048 -0.00057 3.02557 D51 -0.12744 -0.00001 -0.00024 -0.00066 -0.00090 -0.12833 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-3.238640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679595 1.850961 -2.274207 2 6 0 -0.662243 1.264233 0.091549 3 6 0 -0.273699 1.346026 -2.283089 4 1 0 0.225394 1.217912 -3.236572 5 6 0 0.253821 1.043298 -1.085511 6 1 0 1.241494 0.641414 -0.914564 7 1 0 -0.235949 0.983612 1.075022 8 1 0 -2.068134 2.082883 -3.281928 9 6 0 -2.519255 4.094609 -1.581653 10 1 0 -2.657401 4.907363 -0.882827 11 1 0 -2.975387 4.284481 -2.541796 12 6 0 -1.085209 3.553931 1.030749 13 1 0 -0.610371 3.307024 1.970464 14 1 0 -1.453257 4.570413 0.997522 15 16 0 -2.670620 0.454731 -1.495516 16 8 0 -1.809691 0.392227 -0.034654 17 8 0 -2.432463 -0.729613 -2.308736 18 6 0 -1.204178 2.693242 0.019981 19 6 0 -1.847272 2.977934 -1.288340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641222 0.000000 3 C 1.493848 2.407604 0.000000 4 H 2.226181 3.444769 1.083807 0.000000 5 C 2.409028 1.507798 1.343173 2.158324 0.000000 6 H 3.441568 2.241513 2.159895 2.599332 1.079922 7 H 3.748832 1.108014 3.377821 4.342531 2.216154 8 H 1.104650 3.745272 2.181888 2.451633 3.361020 9 C 2.493715 3.776125 3.617905 4.306651 4.152903 10 H 3.497662 4.266434 4.508425 5.240485 4.842240 11 H 2.769964 4.626773 4.000070 4.486820 4.801438 12 C 3.765121 2.510720 4.063855 5.038323 3.546101 13 H 4.613089 2.775970 4.695911 5.672400 3.900034 14 H 4.260382 3.518140 4.748730 5.655500 4.437756 15 S 1.880943 2.684706 2.675800 3.464191 3.011124 16 O 2.675897 1.446706 2.885214 3.882731 2.405467 17 O 2.688376 3.587543 2.994861 3.423147 3.443198 18 C 2.489730 1.529993 2.825759 3.850378 2.463775 19 C 1.506691 2.499031 2.475637 3.345031 2.863310 6 7 8 9 10 6 H 0.000000 7 H 2.501677 0.000000 8 H 4.316930 4.852660 0.000000 9 C 5.149057 4.685052 2.672356 0.000000 10 H 5.779335 5.009235 3.752414 1.080746 0.000000 11 H 5.805334 5.610849 2.493579 1.079806 1.800354 12 C 4.204824 2.707350 4.661471 3.028773 2.822294 13 H 4.342611 2.517986 5.586700 4.108730 3.859105 14 H 5.133691 3.788534 4.987942 2.831057 2.258143 15 S 3.959418 3.579805 2.491010 3.644041 4.494607 16 O 3.185288 2.014394 3.670136 4.074839 4.671666 17 O 4.161897 4.382879 2.998328 4.879477 5.818876 18 C 3.326362 2.230115 3.467212 2.501697 2.798081 19 C 3.890952 3.486999 2.196426 1.335873 2.131537 11 12 13 14 15 11 H 0.000000 12 C 4.107256 0.000000 13 H 5.187409 1.081434 0.000000 14 H 3.863341 1.081572 1.803670 0.000000 15 S 3.981779 4.301231 4.938949 4.963471 0.000000 16 O 4.774332 3.414137 3.735627 4.318526 1.696827 17 O 5.048784 5.596070 6.158409 6.323010 1.456268 18 C 3.497417 1.332889 2.129253 2.131055 3.075404 19 C 2.133275 2.508124 3.501147 2.813610 2.662212 16 17 18 19 16 O 0.000000 17 O 2.611095 0.000000 18 C 2.379979 4.318279 0.000000 19 C 2.873851 3.889673 1.485370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334496 0.960267 0.712885 2 6 0 -0.401734 -1.457422 -0.054447 3 6 0 0.541276 -0.126690 1.716553 4 1 0 1.002383 0.123817 2.664848 5 6 0 0.171458 -1.360845 1.336803 6 1 0 0.277327 -2.260224 1.925139 7 1 0 -0.676274 -2.481256 -0.377072 8 1 0 0.656231 1.954412 1.071234 9 6 0 -1.799390 2.049705 0.021315 10 1 0 -2.804385 2.053452 -0.376157 11 1 0 -1.451071 3.035511 0.291209 12 6 0 -2.758836 -0.761924 -0.568322 13 1 0 -3.051178 -1.771983 -0.820938 14 1 0 -3.569807 -0.052080 -0.659128 15 16 0 1.368949 0.430902 -0.766179 16 8 0 0.612745 -1.068458 -1.009694 17 8 0 2.733844 0.270497 -0.284467 18 6 0 -1.526358 -0.428412 -0.185753 19 6 0 -1.070767 0.939923 0.169803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650846 0.9800559 0.8639005 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2268812541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000002 0.000072 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.340880908856E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9990 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 -0.000008308 -0.000008822 -0.000021547 2 6 -0.000017110 -0.000044981 0.000012505 3 6 -0.000000846 -0.000001352 0.000001514 4 1 0.000002811 -0.000000298 -0.000000804 5 6 0.000003835 0.000006524 -0.000000504 6 1 0.000002932 -0.000001598 -0.000001784 7 1 -0.000002097 0.000007201 -0.000001526 8 1 0.000001811 0.000005233 0.000006061 9 6 -0.000011541 0.000006578 -0.000006913 10 1 0.000000516 0.000001129 0.000004534 11 1 0.000002905 0.000000054 0.000003393 12 6 0.000009440 0.000008023 0.000006916 13 1 -0.000003694 0.000000302 -0.000003250 14 1 -0.000003744 0.000000149 -0.000001254 15 16 -0.000009754 0.000003061 -0.000020195 16 8 0.000026989 0.000009708 0.000020171 17 8 -0.000000478 -0.000005211 0.000002054 18 6 -0.000001803 0.000010833 -0.000011128 19 6 0.000008134 0.000003468 0.000011758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044981 RMS 0.000010291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023582 RMS 0.000004883 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.00D-08 DEPred=-3.24D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.28D-03 DXMaxT set to 5.76D-01 ITU= 0 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00297 0.00894 0.01219 0.01338 0.01712 Eigenvalues --- 0.01924 0.02017 0.02909 0.02945 0.03043 Eigenvalues --- 0.03892 0.04131 0.04772 0.05128 0.06621 Eigenvalues --- 0.07573 0.07866 0.10316 0.11567 0.12173 Eigenvalues --- 0.12427 0.15499 0.15960 0.15999 0.16000 Eigenvalues --- 0.16009 0.16128 0.16988 0.17802 0.20802 Eigenvalues --- 0.21921 0.24988 0.28125 0.28612 0.29315 Eigenvalues --- 0.31104 0.32884 0.33247 0.34770 0.35565 Eigenvalues --- 0.35724 0.35792 0.35835 0.35972 0.36229 Eigenvalues --- 0.37359 0.40419 0.52415 0.58483 0.76694 Eigenvalues --- 0.92809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.23446 -0.17581 -0.11025 0.05153 0.00007 Iteration 1 RMS(Cart)= 0.00020707 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82296 0.00001 -0.00003 0.00003 0.00000 2.82296 R2 2.08749 -0.00001 -0.00001 -0.00001 -0.00002 2.08747 R3 3.55447 0.00000 0.00000 0.00004 0.00003 3.55450 R4 2.84723 0.00001 0.00004 0.00001 0.00005 2.84729 R5 2.84932 0.00001 -0.00002 0.00004 0.00002 2.84934 R6 2.09384 0.00000 0.00000 -0.00001 -0.00001 2.09383 R7 2.73388 -0.00002 -0.00002 -0.00003 -0.00005 2.73382 R8 2.89127 0.00002 0.00003 0.00003 0.00006 2.89133 R9 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R10 2.53823 0.00000 0.00000 0.00002 0.00002 2.53824 R11 2.04076 0.00000 0.00000 0.00001 0.00001 2.04076 R12 2.04231 0.00000 0.00000 0.00001 0.00001 2.04232 R13 2.04054 0.00000 0.00000 -0.00001 -0.00001 2.04053 R14 2.52443 0.00001 0.00001 0.00001 0.00002 2.52445 R15 2.04361 0.00000 0.00000 -0.00001 -0.00001 2.04360 R16 2.04387 0.00000 0.00000 0.00000 0.00000 2.04388 R17 2.51879 0.00001 0.00002 -0.00001 0.00002 2.51881 R18 3.20654 0.00002 0.00009 0.00003 0.00011 3.20665 R19 2.75195 0.00000 0.00000 0.00000 0.00000 2.75194 R20 2.80694 0.00000 -0.00007 0.00002 -0.00004 2.80690 A1 1.97857 0.00000 0.00000 0.00003 0.00004 1.97860 A2 1.82080 0.00000 0.00000 -0.00002 -0.00001 1.82079 A3 1.94062 0.00000 0.00002 0.00001 0.00003 1.94065 A4 1.92644 0.00000 0.00004 0.00003 0.00007 1.92651 A5 1.98311 0.00000 -0.00001 -0.00002 -0.00004 1.98307 A6 1.79847 0.00000 -0.00005 -0.00004 -0.00009 1.79837 A7 2.00650 0.00000 0.00001 0.00004 0.00005 2.00654 A8 1.90229 0.00000 -0.00001 0.00002 0.00001 1.90230 A9 1.89182 -0.00001 -0.00001 -0.00007 -0.00008 1.89174 A10 1.80280 0.00000 0.00002 0.00002 0.00004 1.80284 A11 1.99802 0.00000 -0.00003 -0.00003 -0.00005 1.99796 A12 1.85246 0.00000 0.00002 0.00004 0.00005 1.85251 A13 2.06983 0.00000 0.00000 0.00001 0.00000 2.06983 A14 2.02695 0.00000 0.00002 0.00002 0.00003 2.02698 A15 2.18571 0.00000 -0.00001 -0.00003 -0.00004 2.18568 A16 2.00909 0.00000 0.00001 0.00000 0.00000 2.00909 A17 2.07900 0.00000 0.00000 0.00002 0.00001 2.07901 A18 2.19469 0.00000 0.00000 -0.00001 -0.00002 2.19468 A19 1.97004 0.00000 0.00000 0.00001 0.00001 1.97005 A20 2.15431 0.00000 -0.00001 -0.00002 -0.00002 2.15428 A21 2.15881 0.00000 0.00001 0.00001 0.00002 2.15883 A22 1.97217 0.00000 0.00000 0.00001 0.00001 1.97218 A23 2.15401 0.00000 0.00001 0.00000 0.00001 2.15403 A24 2.15700 0.00000 -0.00001 -0.00002 -0.00002 2.15698 A25 1.68750 0.00000 0.00001 0.00000 0.00001 1.68751 A26 1.86121 0.00001 0.00001 0.00005 0.00006 1.86127 A27 1.94748 0.00000 0.00000 -0.00003 -0.00003 1.94745 A28 2.04353 0.00000 -0.00002 0.00001 -0.00001 2.04352 A29 2.13652 0.00001 -0.00004 0.00003 -0.00001 2.13651 A30 1.95365 0.00000 0.00002 0.00000 0.00002 1.95367 A31 2.19299 -0.00001 0.00002 -0.00003 -0.00002 2.19297 A32 2.13834 0.00001 -0.00003 0.00002 0.00000 2.13833 A33 1.96578 0.00000 0.00000 0.00000 0.00001 1.96578 A34 2.17900 -0.00001 0.00003 -0.00003 0.00000 2.17900 D1 -0.03524 0.00000 0.00002 -0.00008 -0.00007 -0.03531 D2 -3.13891 0.00000 -0.00005 -0.00002 -0.00007 -3.13898 D3 2.06120 0.00000 0.00007 -0.00003 0.00003 2.06123 D4 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D5 -2.29487 0.00000 0.00001 -0.00009 -0.00007 -2.29494 D6 0.88465 0.00000 -0.00005 -0.00002 -0.00007 0.88458 D7 1.00776 0.00000 -0.00005 0.00002 -0.00003 1.00773 D8 -0.99822 0.00000 -0.00005 0.00004 -0.00001 -0.99824 D9 3.13888 0.00000 -0.00002 0.00007 0.00004 3.13892 D10 1.13289 0.00000 -0.00003 0.00009 0.00006 1.13295 D11 -1.02096 0.00000 -0.00005 0.00003 -0.00002 -1.02098 D12 -3.02695 0.00000 -0.00005 0.00005 0.00000 -3.02695 D13 2.36417 0.00000 0.00011 0.00024 0.00035 2.36452 D14 -0.78941 0.00000 0.00008 0.00016 0.00024 -0.78917 D15 0.10694 0.00000 0.00010 0.00021 0.00031 0.10725 D16 -3.04663 0.00000 0.00007 0.00013 0.00020 -3.04643 D17 -1.97760 0.00000 0.00009 0.00020 0.00030 -1.97730 D18 1.15201 0.00000 0.00006 0.00013 0.00019 1.15220 D19 3.10940 0.00000 0.00005 0.00005 0.00010 3.10950 D20 -0.00347 0.00000 0.00003 0.00009 0.00011 -0.00336 D21 1.09581 0.00000 0.00002 0.00000 0.00002 1.09583 D22 -2.01706 0.00000 -0.00001 0.00003 0.00003 -2.01703 D23 -0.91310 0.00000 0.00001 -0.00002 -0.00001 -0.91311 D24 2.25722 0.00000 -0.00001 0.00002 0.00001 2.25722 D25 -0.92505 0.00000 -0.00006 0.00007 0.00001 -0.92504 D26 -3.06623 0.00000 -0.00008 0.00001 -0.00007 -3.06630 D27 1.10914 0.00000 -0.00007 0.00001 -0.00005 1.10909 D28 -2.18741 0.00000 0.00002 0.00019 0.00021 -2.18719 D29 0.94672 0.00000 0.00002 0.00017 0.00019 0.94691 D30 0.07799 0.00000 0.00001 0.00016 0.00016 0.07815 D31 -3.07107 0.00000 0.00000 0.00013 0.00014 -3.07093 D32 2.05456 0.00000 0.00003 0.00019 0.00022 2.05478 D33 -1.09450 0.00000 0.00003 0.00016 0.00019 -1.09431 D34 -0.00164 0.00000 0.00001 -0.00003 -0.00001 -0.00166 D35 3.10903 0.00000 0.00004 -0.00007 -0.00003 3.10900 D36 -3.10247 0.00000 -0.00006 0.00004 -0.00001 -3.10248 D37 0.00820 0.00000 -0.00003 0.00000 -0.00003 0.00818 D38 3.13002 0.00000 -0.00002 -0.00009 -0.00011 3.12991 D39 0.00190 0.00000 0.00001 0.00000 0.00001 0.00192 D40 -0.01938 0.00000 -0.00007 -0.00006 -0.00013 -0.01950 D41 3.13569 0.00000 -0.00003 0.00003 -0.00001 3.13569 D42 -0.01037 0.00000 0.00000 -0.00007 -0.00007 -0.01045 D43 3.13974 0.00000 0.00000 -0.00004 -0.00004 3.13970 D44 3.13191 0.00000 0.00001 0.00003 0.00004 3.13196 D45 -0.00116 0.00000 0.00001 0.00006 0.00007 -0.00109 D46 -0.06815 0.00000 0.00007 -0.00007 0.00000 -0.06815 D47 1.86708 0.00000 0.00008 -0.00002 0.00006 1.86714 D48 -0.10827 0.00000 -0.00006 -0.00023 -0.00029 -0.10856 D49 3.02101 0.00000 -0.00010 -0.00030 -0.00040 3.02061 D50 3.02557 0.00000 -0.00007 -0.00025 -0.00032 3.02525 D51 -0.12833 0.00000 -0.00010 -0.00033 -0.00043 -0.12876 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-8.411749D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4938 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1046 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8809 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(2,7) 1.108 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4467 -DE/DX = 0.0 ! ! R8 R(2,18) 1.53 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0807 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0798 -DE/DX = 0.0 ! ! R14 R(9,19) 1.3359 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0814 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,18) 1.3329 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6968 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4563 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4854 -DE/DX = 0.0 ! ! A1 A(3,1,8) 113.3635 -DE/DX = 0.0 ! ! A2 A(3,1,15) 104.3244 -DE/DX = 0.0 ! ! A3 A(3,1,19) 111.1893 -DE/DX = 0.0 ! ! A4 A(8,1,15) 110.3767 -DE/DX = 0.0 ! ! A5 A(8,1,19) 113.6238 -DE/DX = 0.0 ! ! A6 A(15,1,19) 103.0445 -DE/DX = 0.0 ! ! A7 A(5,2,7) 114.9638 -DE/DX = 0.0 ! ! A8 A(5,2,16) 108.9932 -DE/DX = 0.0 ! ! A9 A(5,2,18) 108.3934 -DE/DX = 0.0 ! ! A10 A(7,2,16) 103.2927 -DE/DX = 0.0 ! ! A11 A(7,2,18) 114.478 -DE/DX = 0.0 ! ! A12 A(16,2,18) 106.1379 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.5923 -DE/DX = 0.0 ! ! A14 A(1,3,5) 116.1357 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.2322 -DE/DX = 0.0 ! ! A16 A(2,5,3) 115.1123 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.1179 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.7468 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.8752 -DE/DX = 0.0 ! ! A20 A(10,9,19) 123.4328 -DE/DX = 0.0 ! ! A21 A(11,9,19) 123.6908 -DE/DX = 0.0 ! ! A22 A(13,12,14) 112.9971 -DE/DX = 0.0 ! ! A23 A(13,12,18) 123.4159 -DE/DX = 0.0 ! ! A24 A(14,12,18) 123.5869 -DE/DX = 0.0 ! ! A25 A(1,15,16) 96.6866 -DE/DX = 0.0 ! ! A26 A(1,15,17) 106.6394 -DE/DX = 0.0 ! ! A27 A(16,15,17) 111.5823 -DE/DX = 0.0 ! ! A28 A(2,16,15) 117.0857 -DE/DX = 0.0 ! ! A29 A(2,18,12) 122.4134 -DE/DX = 0.0 ! ! A30 A(2,18,19) 111.9359 -DE/DX = 0.0 ! ! A31 A(12,18,19) 125.6491 -DE/DX = 0.0 ! ! A32 A(1,19,9) 122.5176 -DE/DX = 0.0 ! ! A33 A(1,19,18) 112.6307 -DE/DX = 0.0 ! ! A34 A(9,19,18) 124.8477 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.0192 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -179.8464 -DE/DX = 0.0 ! ! D3 D(15,1,3,4) 118.0979 -DE/DX = 0.0 ! ! D4 D(15,1,3,5) -59.7293 -DE/DX = 0.0 ! ! D5 D(19,1,3,4) -131.4863 -DE/DX = 0.0 ! ! D6 D(19,1,3,5) 50.6864 -DE/DX = 0.0 ! ! D7 D(3,1,15,16) 57.7404 -DE/DX = 0.0 ! ! D8 D(3,1,15,17) -57.1939 -DE/DX = 0.0 ! ! D9 D(8,1,15,16) 179.8443 -DE/DX = 0.0 ! ! D10 D(8,1,15,17) 64.91 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -58.497 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) -173.4313 -DE/DX = 0.0 ! ! D13 D(3,1,19,9) 135.4568 -DE/DX = 0.0 ! ! D14 D(3,1,19,18) -45.2298 -DE/DX = 0.0 ! ! D15 D(8,1,19,9) 6.1273 -DE/DX = 0.0 ! ! D16 D(8,1,19,18) -174.5592 -DE/DX = 0.0 ! ! D17 D(15,1,19,9) -113.3081 -DE/DX = 0.0 ! ! D18 D(15,1,19,18) 66.0054 -DE/DX = 0.0 ! ! D19 D(7,2,5,3) 178.1553 -DE/DX = 0.0 ! ! D20 D(7,2,5,6) -0.199 -DE/DX = 0.0 ! ! D21 D(16,2,5,3) 62.7855 -DE/DX = 0.0 ! ! D22 D(16,2,5,6) -115.5688 -DE/DX = 0.0 ! ! D23 D(18,2,5,3) -52.3167 -DE/DX = 0.0 ! ! D24 D(18,2,5,6) 129.3289 -DE/DX = 0.0 ! ! D25 D(5,2,16,15) -53.0016 -DE/DX = 0.0 ! ! D26 D(7,2,16,15) -175.6818 -DE/DX = 0.0 ! ! D27 D(18,2,16,15) 63.5492 -DE/DX = 0.0 ! ! D28 D(5,2,18,12) -125.3293 -DE/DX = 0.0 ! ! D29 D(5,2,18,19) 54.2431 -DE/DX = 0.0 ! ! D30 D(7,2,18,12) 4.4684 -DE/DX = 0.0 ! ! D31 D(7,2,18,19) -175.9592 -DE/DX = 0.0 ! ! D32 D(16,2,18,12) 117.7174 -DE/DX = 0.0 ! ! D33 D(16,2,18,19) -62.7103 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) -0.0942 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) 178.1343 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) -177.7585 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.47 -DE/DX = 0.0 ! ! D38 D(10,9,19,1) 179.3369 -DE/DX = 0.0 ! ! D39 D(10,9,19,18) 0.1091 -DE/DX = 0.0 ! ! D40 D(11,9,19,1) -1.1101 -DE/DX = 0.0 ! ! D41 D(11,9,19,18) 179.662 -DE/DX = 0.0 ! ! D42 D(13,12,18,2) -0.5944 -DE/DX = 0.0 ! ! D43 D(13,12,18,19) 179.8937 -DE/DX = 0.0 ! ! D44 D(14,12,18,2) 179.4455 -DE/DX = 0.0 ! ! D45 D(14,12,18,19) -0.0664 -DE/DX = 0.0 ! ! D46 D(1,15,16,2) -3.9047 -DE/DX = 0.0 ! ! D47 D(17,15,16,2) 106.9758 -DE/DX = 0.0 ! ! D48 D(2,18,19,1) -6.2033 -DE/DX = 0.0 ! ! D49 D(2,18,19,9) 173.0913 -DE/DX = 0.0 ! ! D50 D(12,18,19,1) 173.3525 -DE/DX = 0.0 ! ! D51 D(12,18,19,9) -7.3529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.679595 1.850961 -2.274207 2 6 0 -0.662243 1.264233 0.091549 3 6 0 -0.273699 1.346026 -2.283089 4 1 0 0.225394 1.217912 -3.236572 5 6 0 0.253821 1.043298 -1.085511 6 1 0 1.241494 0.641414 -0.914564 7 1 0 -0.235949 0.983612 1.075022 8 1 0 -2.068134 2.082883 -3.281928 9 6 0 -2.519255 4.094609 -1.581653 10 1 0 -2.657401 4.907363 -0.882827 11 1 0 -2.975387 4.284481 -2.541796 12 6 0 -1.085209 3.553931 1.030749 13 1 0 -0.610371 3.307024 1.970464 14 1 0 -1.453257 4.570413 0.997522 15 16 0 -2.670620 0.454731 -1.495516 16 8 0 -1.809691 0.392227 -0.034654 17 8 0 -2.432463 -0.729613 -2.308736 18 6 0 -1.204178 2.693242 0.019981 19 6 0 -1.847272 2.977934 -1.288340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641222 0.000000 3 C 1.493848 2.407604 0.000000 4 H 2.226181 3.444769 1.083807 0.000000 5 C 2.409028 1.507798 1.343173 2.158324 0.000000 6 H 3.441568 2.241513 2.159895 2.599332 1.079922 7 H 3.748832 1.108014 3.377821 4.342531 2.216154 8 H 1.104650 3.745272 2.181888 2.451633 3.361020 9 C 2.493715 3.776125 3.617905 4.306651 4.152903 10 H 3.497662 4.266434 4.508425 5.240485 4.842240 11 H 2.769964 4.626773 4.000070 4.486820 4.801438 12 C 3.765121 2.510720 4.063855 5.038323 3.546101 13 H 4.613089 2.775970 4.695911 5.672400 3.900034 14 H 4.260382 3.518140 4.748730 5.655500 4.437756 15 S 1.880943 2.684706 2.675800 3.464191 3.011124 16 O 2.675897 1.446706 2.885214 3.882731 2.405467 17 O 2.688376 3.587543 2.994861 3.423147 3.443198 18 C 2.489730 1.529993 2.825759 3.850378 2.463775 19 C 1.506691 2.499031 2.475637 3.345031 2.863310 6 7 8 9 10 6 H 0.000000 7 H 2.501677 0.000000 8 H 4.316930 4.852660 0.000000 9 C 5.149057 4.685052 2.672356 0.000000 10 H 5.779335 5.009235 3.752414 1.080746 0.000000 11 H 5.805334 5.610849 2.493579 1.079806 1.800354 12 C 4.204824 2.707350 4.661471 3.028773 2.822294 13 H 4.342611 2.517986 5.586700 4.108730 3.859105 14 H 5.133691 3.788534 4.987942 2.831057 2.258143 15 S 3.959418 3.579805 2.491010 3.644041 4.494607 16 O 3.185288 2.014394 3.670136 4.074839 4.671666 17 O 4.161897 4.382879 2.998328 4.879477 5.818876 18 C 3.326362 2.230115 3.467212 2.501697 2.798081 19 C 3.890952 3.486999 2.196426 1.335873 2.131537 11 12 13 14 15 11 H 0.000000 12 C 4.107256 0.000000 13 H 5.187409 1.081434 0.000000 14 H 3.863341 1.081572 1.803670 0.000000 15 S 3.981779 4.301231 4.938949 4.963471 0.000000 16 O 4.774332 3.414137 3.735627 4.318526 1.696827 17 O 5.048784 5.596070 6.158409 6.323010 1.456268 18 C 3.497417 1.332889 2.129253 2.131055 3.075404 19 C 2.133275 2.508124 3.501147 2.813610 2.662212 16 17 18 19 16 O 0.000000 17 O 2.611095 0.000000 18 C 2.379979 4.318279 0.000000 19 C 2.873851 3.889673 1.485370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334496 0.960267 0.712885 2 6 0 -0.401734 -1.457422 -0.054447 3 6 0 0.541276 -0.126690 1.716553 4 1 0 1.002383 0.123817 2.664848 5 6 0 0.171458 -1.360845 1.336803 6 1 0 0.277327 -2.260224 1.925139 7 1 0 -0.676274 -2.481256 -0.377072 8 1 0 0.656231 1.954412 1.071234 9 6 0 -1.799390 2.049705 0.021315 10 1 0 -2.804385 2.053452 -0.376157 11 1 0 -1.451071 3.035511 0.291209 12 6 0 -2.758836 -0.761924 -0.568322 13 1 0 -3.051178 -1.771983 -0.820938 14 1 0 -3.569807 -0.052080 -0.659128 15 16 0 1.368949 0.430902 -0.766179 16 8 0 0.612745 -1.068458 -1.009694 17 8 0 2.733844 0.270497 -0.284467 18 6 0 -1.526358 -0.428412 -0.185753 19 6 0 -1.070767 0.939923 0.169803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650846 0.9800559 0.8639005 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40027 -0.38628 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22682 0.23121 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99286 1 1 C 1S 0.28228 -0.14386 -0.20813 0.25193 0.20635 2 1PX 0.01906 0.09728 0.08573 0.03625 -0.06458 3 1PY -0.08810 0.05443 -0.02947 -0.08452 0.06839 4 1PZ -0.04882 -0.01660 0.00569 0.09623 -0.06264 5 2 C 1S 0.22269 -0.32569 0.17603 -0.07229 -0.27414 6 1PX 0.05908 -0.01477 0.15979 0.05490 0.11652 7 1PY 0.08889 -0.08000 0.00108 -0.02279 0.02587 8 1PZ 0.00384 0.00125 -0.10518 0.16043 -0.10200 9 3 C 1S 0.21974 -0.17917 -0.07507 0.44143 -0.09923 10 1PX -0.02101 0.05279 0.02047 -0.02673 0.01937 11 1PY -0.00471 0.03898 -0.05324 -0.04921 0.12495 12 1PZ -0.10012 0.05905 0.01433 -0.05542 -0.00812 13 4 H 1S 0.05920 -0.04573 -0.03107 0.16769 -0.03101 14 5 C 1S 0.19180 -0.22665 0.03512 0.32560 -0.27037 15 1PX 0.00321 0.02633 0.00756 0.05053 0.03509 16 1PY 0.08140 -0.06159 -0.03511 0.13574 -0.00523 17 1PZ -0.05932 0.06795 -0.05440 0.05999 0.03379 18 6 H 1S 0.04646 -0.06483 0.01621 0.11328 -0.11175 19 7 H 1S 0.05724 -0.10946 0.06963 -0.05330 -0.13529 20 8 H 1S 0.08822 -0.03354 -0.09777 0.09584 0.10451 21 9 C 1S 0.05279 -0.11032 -0.32605 -0.15165 0.31608 22 1PX 0.02878 -0.03202 -0.06471 0.01054 0.08162 23 1PY -0.03307 0.05992 0.10815 0.05679 -0.05427 24 1PZ 0.00518 -0.00542 -0.01443 0.01593 0.01912 25 10 H 1S 0.01404 -0.03964 -0.12365 -0.08241 0.10200 26 11 H 1S 0.01854 -0.03358 -0.11812 -0.04122 0.13783 27 12 C 1S 0.04093 -0.13490 -0.18223 -0.35932 -0.30138 28 1PX 0.03465 -0.07585 -0.05062 -0.09910 -0.09127 29 1PY 0.00746 -0.01702 -0.05138 -0.03616 0.02267 30 1PZ 0.00995 -0.02303 -0.02731 -0.02405 -0.02805 31 13 H 1S 0.01300 -0.04653 -0.05219 -0.13496 -0.13521 32 14 H 1S 0.01162 -0.04425 -0.08568 -0.14377 -0.09391 33 15 S 1S 0.52271 0.27358 0.01959 -0.04701 0.11103 34 1PX 0.08342 0.28345 -0.07707 -0.04392 -0.16375 35 1PY -0.10768 -0.00353 -0.14182 0.07038 -0.05696 36 1PZ 0.16697 0.05743 -0.05575 0.06084 -0.00883 37 1D 0 -0.02316 -0.02162 -0.00837 0.01753 -0.00104 38 1D+1 0.01771 0.03897 0.00026 -0.01641 -0.01567 39 1D-1 0.00383 0.00046 -0.00075 0.00052 0.01257 40 1D+2 0.03955 0.04548 -0.02104 -0.00596 -0.02508 41 1D-2 0.00327 -0.01218 0.02175 -0.00749 0.01316 42 16 O 1S 0.30180 -0.20404 0.59898 -0.29472 0.33262 43 1PX -0.00401 0.12758 -0.06041 0.04013 0.06343 44 1PY 0.10058 0.02787 0.02222 -0.01402 0.10104 45 1PZ 0.11690 -0.09064 0.11230 -0.01398 -0.01503 46 17 O 1S 0.39406 0.49875 -0.10831 -0.10956 -0.21249 47 1PX -0.22870 -0.20497 0.02715 0.02811 0.02796 48 1PY 0.01117 0.02727 -0.02795 0.00672 -0.01511 49 1PZ -0.05399 -0.07619 0.00415 0.02952 0.01724 50 18 C 1S 0.15921 -0.29674 -0.21368 -0.32533 -0.26873 51 1PX 0.07402 -0.06128 0.08510 0.13130 0.07632 52 1PY 0.00923 0.00195 -0.11431 0.01275 0.17317 53 1PZ 0.01950 -0.01738 -0.01834 0.06993 0.01998 54 19 C 1S 0.18038 -0.25088 -0.39756 -0.11021 0.27674 55 1PX 0.06385 -0.00893 0.05184 0.14815 0.02917 56 1PY -0.04676 0.06065 -0.05813 0.01218 0.18085 57 1PZ 0.00785 0.00084 0.00244 0.08056 0.01135 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78428 -0.71286 1 1 C 1S -0.27641 -0.22373 -0.27466 -0.11321 0.12885 2 1PX -0.08634 0.05707 -0.04172 -0.16730 -0.20625 3 1PY 0.04264 -0.05862 -0.09542 -0.10482 0.14095 4 1PZ -0.00696 0.11280 -0.21472 0.10659 -0.12248 5 2 C 1S 0.29288 -0.28837 -0.08213 -0.18973 -0.09897 6 1PX 0.07890 0.10305 -0.06630 -0.00958 0.18834 7 1PY -0.08121 -0.01628 0.10092 0.16912 -0.10948 8 1PZ 0.05295 0.04197 0.22021 -0.08930 0.13368 9 3 C 1S -0.10887 0.31951 -0.17891 0.16368 -0.22789 10 1PX -0.03158 0.02416 -0.05198 -0.03116 -0.09243 11 1PY -0.16082 -0.17517 -0.23449 -0.00452 -0.12048 12 1PZ 0.02988 0.09926 -0.03024 0.06477 -0.08698 13 4 H 1S -0.06135 0.17646 -0.14303 0.09854 -0.19450 14 5 C 1S 0.24726 0.24710 0.21675 -0.10067 0.25159 15 1PX -0.04016 0.11783 -0.02914 0.04026 -0.01296 16 1PY -0.09014 0.10020 -0.04753 0.15615 -0.19327 17 1PZ -0.07412 0.19254 0.01267 0.11003 0.00830 18 6 H 1S 0.12948 0.13169 0.12287 -0.08545 0.21841 19 7 H 1S 0.14709 -0.13473 -0.11559 -0.16327 -0.03238 20 8 H 1S -0.11353 -0.09676 -0.22218 -0.11531 0.07216 21 9 C 1S 0.37968 0.24380 -0.05591 -0.21309 -0.22152 22 1PX 0.01246 -0.06670 -0.01652 0.02794 0.19163 23 1PY -0.01921 0.01917 -0.07802 -0.16692 -0.16840 24 1PZ 0.00498 -0.01474 -0.02985 0.00418 0.05557 25 10 H 1S 0.16303 0.15460 -0.01646 -0.12142 -0.21812 26 11 H 1S 0.16831 0.10821 -0.07564 -0.18202 -0.15613 27 12 C 1S -0.31400 0.27797 -0.15256 -0.18019 0.19340 28 1PX -0.02442 -0.06896 0.06564 0.11168 -0.22108 29 1PY -0.00473 0.03310 0.06341 0.10641 -0.00403 30 1PZ -0.00508 -0.01061 0.03678 0.04610 -0.04621 31 13 H 1S -0.13680 0.12211 -0.12069 -0.16556 0.14045 32 14 H 1S -0.13020 0.17302 -0.07905 -0.10098 0.18437 33 15 S 1S -0.20606 -0.03162 0.33908 -0.31871 -0.13037 34 1PX 0.16883 0.03476 -0.10893 0.10086 0.00108 35 1PY 0.01822 -0.13264 -0.11656 -0.06660 0.01447 36 1PZ -0.03875 -0.08164 -0.07733 -0.07572 -0.00503 37 1D 0 -0.01036 -0.01008 -0.01472 -0.01359 -0.00692 38 1D+1 0.02123 0.01482 -0.00219 0.01821 -0.00637 39 1D-1 -0.01633 0.00042 0.00562 -0.00820 0.00363 40 1D+2 0.02560 -0.01898 -0.02350 0.01424 0.00061 41 1D-2 -0.01058 0.01613 0.02071 0.00411 -0.00954 42 16 O 1S 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1D+2 0.00000 0.00000 0.00000 0.00000 0.08311 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.11286 42 16 O 1S 0.00000 1.87967 43 1PX 0.00000 0.00000 1.57570 44 1PY 0.00000 0.00000 0.00000 1.55192 45 1PZ 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1.85309 34 1PX 0.73961 35 1PY 0.81724 36 1PZ 1.03859 37 1D 0 0.04859 38 1D+1 0.09431 39 1D-1 0.02512 40 1D+2 0.08311 41 1D-2 0.11286 42 16 O 1S 1.87967 43 1PX 1.57570 44 1PY 1.55192 45 1PZ 1.56542 46 17 O 1S 1.88289 47 1PX 1.34890 48 1PY 1.68101 49 1PZ 1.74682 50 18 C 1S 1.11192 51 1PX 0.97879 52 1PY 0.97446 53 1PZ 0.98227 54 19 C 1S 1.08864 55 1PX 0.92468 56 1PY 0.94866 57 1PZ 0.94772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422852 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838382 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.061974 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269342 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830682 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834869 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838191 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320820 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840578 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812501 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572714 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659618 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047437 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.909695 Mulliken charges: 1 1 C -0.422852 2 C 0.161618 3 C -0.061974 4 H 0.154399 5 C -0.269342 6 H 0.169318 7 H 0.149294 8 H 0.181507 9 C -0.384541 10 H 0.165131 11 H 0.161809 12 C -0.320820 13 H 0.158995 14 H 0.159422 15 S 1.187499 16 O -0.572714 17 O -0.659618 18 C -0.047437 19 C 0.090305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241346 2 C 0.310912 3 C 0.092426 5 C -0.100023 9 C -0.057601 12 C -0.002403 15 S 1.187499 16 O -0.572714 17 O -0.659618 18 C -0.047437 19 C 0.090305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6565 Y= 1.1124 Z= 0.5399 Tot= 3.8599 N-N= 3.512268812541D+02 E-N=-6.304234297426D+02 KE=-3.450295971538D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174864 -0.999025 2 O -1.113974 -0.984370 3 O -1.041028 -0.953588 4 O -1.010475 -0.991935 5 O -0.992855 -0.953040 6 O -0.904351 -0.877163 7 O -0.867339 -0.847411 8 O -0.801768 -0.734016 9 O -0.784281 -0.744175 10 O -0.712861 -0.711319 11 O -0.646216 -0.615956 12 O -0.640473 -0.560234 13 O -0.612985 -0.600429 14 O -0.600755 -0.537668 15 O -0.560660 -0.515124 16 O -0.549654 -0.451244 17 O -0.531201 -0.498887 18 O -0.525226 -0.499908 19 O -0.509950 -0.482476 20 O -0.484391 -0.402296 21 O -0.477756 -0.417312 22 O -0.474129 -0.393938 23 O -0.455967 -0.424289 24 O -0.436569 -0.417055 25 O -0.410828 -0.334231 26 O -0.400267 -0.294437 27 O -0.386276 -0.372229 28 O -0.366341 -0.359586 29 O -0.324335 -0.278139 30 V -0.011766 -0.278032 31 V -0.002839 -0.160287 32 V 0.013845 -0.209483 33 V 0.030741 -0.194128 34 V 0.046170 -0.141331 35 V 0.055582 -0.241838 36 V 0.111783 -0.209923 37 V 0.114550 -0.160669 38 V 0.126666 -0.216726 39 V 0.130984 -0.218907 40 V 0.135338 -0.214651 41 V 0.146392 -0.230450 42 V 0.184450 -0.243462 43 V 0.188385 -0.243502 44 V 0.194565 -0.178970 45 V 0.198106 -0.200359 46 V 0.202634 -0.147958 47 V 0.204993 -0.166143 48 V 0.205811 -0.227404 49 V 0.209001 -0.166523 50 V 0.211259 -0.218721 51 V 0.213819 -0.220582 52 V 0.215888 -0.261248 53 V 0.217669 -0.247183 54 V 0.226260 -0.246575 55 V 0.226819 -0.129168 56 V 0.231215 -0.117524 57 V 0.265779 -0.035416 Total kinetic energy from orbitals=-3.450295971538D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|SJH115|26-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-1.6795948889,1.85096103 67,-2.274206969|C,-0.6622430953,1.2642334373,0.0915486881|C,-0.2736992 631,1.346025836,-2.2830887524|H,0.225394198,1.2179118124,-3.2365718285 |C,0.2538206779,1.0432983827,-1.0855106456|H,1.2414936224,0.6414140079 ,-0.9145639336|H,-0.2359486008,0.9836117808,1.0750221367|H,-2.06813439 57,2.0828828091,-3.281927607|C,-2.5192550798,4.0946085041,-1.581652747 |H,-2.6574012569,4.9073632746,-0.8828266911|H,-2.975386573,4.284480957 6,-2.5417955628|C,-1.0852087188,3.5539312265,1.0307492868|H,-0.6103710 857,3.3070238855,1.9704644746|H,-1.4532573365,4.5704125181,0.997522112 8|S,-2.6706201433,0.4547312925,-1.4955160272|O,-1.8096907492,0.3922269 709,-0.0346542254|O,-2.4324627659,-0.7296127584,-2.3087356177|C,-1.204 1782213,2.6932415165,0.0199813282|C,-1.8472717942,2.9779337692,-1.2883 396798||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=9.085e-0 09|RMSF=1.029e-005|Dipole=0.1393446,1.4927425,0.2418146|PG=C01 [X(C8H8 O2S1)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 13:00:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6795948889,1.8509610367,-2.274206969 C,0,-0.6622430953,1.2642334373,0.0915486881 C,0,-0.2736992631,1.346025836,-2.2830887524 H,0,0.225394198,1.2179118124,-3.2365718285 C,0,0.2538206779,1.0432983827,-1.0855106456 H,0,1.2414936224,0.6414140079,-0.9145639336 H,0,-0.2359486008,0.9836117808,1.0750221367 H,0,-2.0681343957,2.0828828091,-3.281927607 C,0,-2.5192550798,4.0946085041,-1.581652747 H,0,-2.6574012569,4.9073632746,-0.8828266911 H,0,-2.975386573,4.2844809576,-2.5417955628 C,0,-1.0852087188,3.5539312265,1.0307492868 H,0,-0.6103710857,3.3070238855,1.9704644746 H,0,-1.4532573365,4.5704125181,0.9975221128 S,0,-2.6706201433,0.4547312925,-1.4955160272 O,0,-1.8096907492,0.3922269709,-0.0346542254 O,0,-2.4324627659,-0.7296127584,-2.3087356177 C,0,-1.2041782213,2.6932415165,0.0199813282 C,0,-1.8472717942,2.9779337692,-1.2883396798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4938 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1046 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8809 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5078 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.108 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.4467 calculate D2E/DX2 analytically ! ! R8 R(2,18) 1.53 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0838 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3432 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0807 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0798 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.3359 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.3329 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.6968 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4854 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 113.3635 calculate D2E/DX2 analytically ! ! A2 A(3,1,15) 104.3244 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 111.1893 calculate D2E/DX2 analytically ! ! A4 A(8,1,15) 110.3767 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 113.6238 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 103.0445 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 114.9638 calculate D2E/DX2 analytically ! ! A8 A(5,2,16) 108.9932 calculate D2E/DX2 analytically ! ! A9 A(5,2,18) 108.3934 calculate D2E/DX2 analytically ! ! A10 A(7,2,16) 103.2927 calculate D2E/DX2 analytically ! ! A11 A(7,2,18) 114.478 calculate D2E/DX2 analytically ! ! A12 A(16,2,18) 106.1379 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 118.5923 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 116.1357 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 125.2322 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 115.1123 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 119.1179 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 125.7468 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.8752 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 123.4328 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 123.6908 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 112.9971 calculate D2E/DX2 analytically ! ! A23 A(13,12,18) 123.4159 calculate D2E/DX2 analytically ! ! A24 A(14,12,18) 123.5869 calculate D2E/DX2 analytically ! ! A25 A(1,15,16) 96.6866 calculate D2E/DX2 analytically ! ! A26 A(1,15,17) 106.6394 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 111.5823 calculate D2E/DX2 analytically ! ! A28 A(2,16,15) 117.0857 calculate D2E/DX2 analytically ! ! A29 A(2,18,12) 122.4134 calculate D2E/DX2 analytically ! ! A30 A(2,18,19) 111.9359 calculate D2E/DX2 analytically ! ! A31 A(12,18,19) 125.6491 calculate D2E/DX2 analytically ! ! A32 A(1,19,9) 122.5176 calculate D2E/DX2 analytically ! ! A33 A(1,19,18) 112.6307 calculate D2E/DX2 analytically ! ! A34 A(9,19,18) 124.8477 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -2.0192 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) -179.8464 calculate D2E/DX2 analytically ! ! D3 D(15,1,3,4) 118.0979 calculate D2E/DX2 analytically ! ! D4 D(15,1,3,5) -59.7293 calculate D2E/DX2 analytically ! ! D5 D(19,1,3,4) -131.4863 calculate D2E/DX2 analytically ! ! D6 D(19,1,3,5) 50.6864 calculate D2E/DX2 analytically ! ! D7 D(3,1,15,16) 57.7404 calculate D2E/DX2 analytically ! ! D8 D(3,1,15,17) -57.1939 calculate D2E/DX2 analytically ! ! D9 D(8,1,15,16) 179.8443 calculate D2E/DX2 analytically ! ! D10 D(8,1,15,17) 64.91 calculate D2E/DX2 analytically ! ! D11 D(19,1,15,16) -58.497 calculate D2E/DX2 analytically ! ! D12 D(19,1,15,17) -173.4313 calculate D2E/DX2 analytically ! ! D13 D(3,1,19,9) 135.4568 calculate D2E/DX2 analytically ! ! D14 D(3,1,19,18) -45.2298 calculate D2E/DX2 analytically ! ! D15 D(8,1,19,9) 6.1273 calculate D2E/DX2 analytically ! ! D16 D(8,1,19,18) -174.5592 calculate D2E/DX2 analytically ! ! D17 D(15,1,19,9) -113.3081 calculate D2E/DX2 analytically ! ! D18 D(15,1,19,18) 66.0054 calculate D2E/DX2 analytically ! ! D19 D(7,2,5,3) 178.1553 calculate D2E/DX2 analytically ! ! D20 D(7,2,5,6) -0.199 calculate D2E/DX2 analytically ! ! D21 D(16,2,5,3) 62.7855 calculate D2E/DX2 analytically ! ! D22 D(16,2,5,6) -115.5688 calculate D2E/DX2 analytically ! ! D23 D(18,2,5,3) -52.3167 calculate D2E/DX2 analytically ! ! D24 D(18,2,5,6) 129.3289 calculate D2E/DX2 analytically ! ! D25 D(5,2,16,15) -53.0016 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,15) -175.6818 calculate D2E/DX2 analytically ! ! D27 D(18,2,16,15) 63.5492 calculate D2E/DX2 analytically ! ! D28 D(5,2,18,12) -125.3293 calculate D2E/DX2 analytically ! ! D29 D(5,2,18,19) 54.2431 calculate D2E/DX2 analytically ! ! D30 D(7,2,18,12) 4.4684 calculate D2E/DX2 analytically ! ! D31 D(7,2,18,19) -175.9592 calculate D2E/DX2 analytically ! ! D32 D(16,2,18,12) 117.7174 calculate D2E/DX2 analytically ! ! D33 D(16,2,18,19) -62.7103 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,2) -0.0942 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,6) 178.1343 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,2) -177.7585 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,6) 0.47 calculate D2E/DX2 analytically ! ! D38 D(10,9,19,1) 179.3369 calculate D2E/DX2 analytically ! ! D39 D(10,9,19,18) 0.1091 calculate D2E/DX2 analytically ! ! D40 D(11,9,19,1) -1.1101 calculate D2E/DX2 analytically ! ! D41 D(11,9,19,18) 179.662 calculate D2E/DX2 analytically ! ! D42 D(13,12,18,2) -0.5944 calculate D2E/DX2 analytically ! ! D43 D(13,12,18,19) 179.8937 calculate D2E/DX2 analytically ! ! D44 D(14,12,18,2) 179.4455 calculate D2E/DX2 analytically ! ! D45 D(14,12,18,19) -0.0664 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,2) -3.9047 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,2) 106.9758 calculate D2E/DX2 analytically ! ! D48 D(2,18,19,1) -6.2033 calculate D2E/DX2 analytically ! ! D49 D(2,18,19,9) 173.0913 calculate D2E/DX2 analytically ! ! D50 D(12,18,19,1) 173.3525 calculate D2E/DX2 analytically ! ! D51 D(12,18,19,9) -7.3529 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 -1.679595 1.850961 -2.274207 2 6 0 -0.662243 1.264233 0.091549 3 6 0 -0.273699 1.346026 -2.283089 4 1 0 0.225394 1.217912 -3.236572 5 6 0 0.253821 1.043298 -1.085511 6 1 0 1.241494 0.641414 -0.914564 7 1 0 -0.235949 0.983612 1.075022 8 1 0 -2.068134 2.082883 -3.281928 9 6 0 -2.519255 4.094609 -1.581653 10 1 0 -2.657401 4.907363 -0.882827 11 1 0 -2.975387 4.284481 -2.541796 12 6 0 -1.085209 3.553931 1.030749 13 1 0 -0.610371 3.307024 1.970464 14 1 0 -1.453257 4.570413 0.997522 15 16 0 -2.670620 0.454731 -1.495516 16 8 0 -1.809691 0.392227 -0.034654 17 8 0 -2.432463 -0.729613 -2.308736 18 6 0 -1.204178 2.693242 0.019981 19 6 0 -1.847272 2.977934 -1.288340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.641222 0.000000 3 C 1.493848 2.407604 0.000000 4 H 2.226181 3.444769 1.083807 0.000000 5 C 2.409028 1.507798 1.343173 2.158324 0.000000 6 H 3.441568 2.241513 2.159895 2.599332 1.079922 7 H 3.748832 1.108014 3.377821 4.342531 2.216154 8 H 1.104650 3.745272 2.181888 2.451633 3.361020 9 C 2.493715 3.776125 3.617905 4.306651 4.152903 10 H 3.497662 4.266434 4.508425 5.240485 4.842240 11 H 2.769964 4.626773 4.000070 4.486820 4.801438 12 C 3.765121 2.510720 4.063855 5.038323 3.546101 13 H 4.613089 2.775970 4.695911 5.672400 3.900034 14 H 4.260382 3.518140 4.748730 5.655500 4.437756 15 S 1.880943 2.684706 2.675800 3.464191 3.011124 16 O 2.675897 1.446706 2.885214 3.882731 2.405467 17 O 2.688376 3.587543 2.994861 3.423147 3.443198 18 C 2.489730 1.529993 2.825759 3.850378 2.463775 19 C 1.506691 2.499031 2.475637 3.345031 2.863310 6 7 8 9 10 6 H 0.000000 7 H 2.501677 0.000000 8 H 4.316930 4.852660 0.000000 9 C 5.149057 4.685052 2.672356 0.000000 10 H 5.779335 5.009235 3.752414 1.080746 0.000000 11 H 5.805334 5.610849 2.493579 1.079806 1.800354 12 C 4.204824 2.707350 4.661471 3.028773 2.822294 13 H 4.342611 2.517986 5.586700 4.108730 3.859105 14 H 5.133691 3.788534 4.987942 2.831057 2.258143 15 S 3.959418 3.579805 2.491010 3.644041 4.494607 16 O 3.185288 2.014394 3.670136 4.074839 4.671666 17 O 4.161897 4.382879 2.998328 4.879477 5.818876 18 C 3.326362 2.230115 3.467212 2.501697 2.798081 19 C 3.890952 3.486999 2.196426 1.335873 2.131537 11 12 13 14 15 11 H 0.000000 12 C 4.107256 0.000000 13 H 5.187409 1.081434 0.000000 14 H 3.863341 1.081572 1.803670 0.000000 15 S 3.981779 4.301231 4.938949 4.963471 0.000000 16 O 4.774332 3.414137 3.735627 4.318526 1.696827 17 O 5.048784 5.596070 6.158409 6.323010 1.456268 18 C 3.497417 1.332889 2.129253 2.131055 3.075404 19 C 2.133275 2.508124 3.501147 2.813610 2.662212 16 17 18 19 16 O 0.000000 17 O 2.611095 0.000000 18 C 2.379979 4.318279 0.000000 19 C 2.873851 3.889673 1.485370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.334496 0.960267 0.712885 2 6 0 -0.401734 -1.457422 -0.054447 3 6 0 0.541276 -0.126690 1.716553 4 1 0 1.002383 0.123817 2.664848 5 6 0 0.171458 -1.360845 1.336803 6 1 0 0.277327 -2.260224 1.925139 7 1 0 -0.676274 -2.481256 -0.377072 8 1 0 0.656231 1.954412 1.071234 9 6 0 -1.799390 2.049705 0.021315 10 1 0 -2.804385 2.053452 -0.376157 11 1 0 -1.451071 3.035511 0.291209 12 6 0 -2.758836 -0.761924 -0.568322 13 1 0 -3.051178 -1.771983 -0.820938 14 1 0 -3.569807 -0.052080 -0.659128 15 16 0 1.368949 0.430902 -0.766179 16 8 0 0.612745 -1.068458 -1.009694 17 8 0 2.733844 0.270497 -0.284467 18 6 0 -1.526358 -0.428412 -0.185753 19 6 0 -1.070767 0.939923 0.169803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6650846 0.9800559 0.8639005 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.632106772072 1.814641237579 1.347157519965 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.759167837021 -2.754128398936 -0.102890567400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.022863450686 -0.239408501912 3.243814897034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 1.894228874614 0.233980735363 5.035833727853 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 0.324009490598 -2.571623990717 2.526191025695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.524072843298 -4.271204758339 3.637986338203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -1.277973206193 -4.688895009190 -0.712562225441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.240097752723 3.693303176076 2.024338207305 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.400353546840 3.873381025515 0.040279514057 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -5.299518683927 3.880461252091 -0.710833117681 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.742126487296 5.736283967447 0.550305093303 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -5.213444513170 -1.439827149802 -1.073973365989 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -5.765890708480 -3.348562968920 -1.551347739756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -6.745958451117 -0.098417535027 -1.245571643810 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 33 - 41 2.586937998144 0.814286467171 -1.447867965982 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 42 - 45 1.157920653939 -2.019093020914 -1.908045827112 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 46 - 49 5.166216858851 0.511164854000 -0.537564851003 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C18 Shell 18 SP 6 bf 50 - 53 -2.884397666083 -0.809581704037 -0.351022402043 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C19 Shell 19 SP 6 bf 54 - 57 -2.023456151282 1.776196315822 0.320880752123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2268812541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EndoProdMin.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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(RPM6) = -0.340880908860E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78428 -0.71286 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47776 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40027 -0.38628 -0.36634 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00284 0.01384 0.03074 0.04617 Alpha virt. eigenvalues -- 0.05558 0.11178 0.11455 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20499 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22682 0.23121 0.26578 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99286 1 1 C 1S 0.28228 -0.14386 -0.20813 0.25193 0.20635 2 1PX 0.01906 0.09728 0.08573 0.03625 -0.06458 3 1PY -0.08810 0.05443 -0.02947 -0.08452 0.06839 4 1PZ -0.04882 -0.01660 0.00569 0.09623 -0.06264 5 2 C 1S 0.22269 -0.32569 0.17603 -0.07229 -0.27414 6 1PX 0.05908 -0.01477 0.15979 0.05490 0.11652 7 1PY 0.08889 -0.08000 0.00108 -0.02279 0.02587 8 1PZ 0.00384 0.00125 -0.10518 0.16043 -0.10200 9 3 C 1S 0.21974 -0.17917 -0.07507 0.44143 -0.09923 10 1PX -0.02101 0.05279 0.02047 -0.02673 0.01937 11 1PY -0.00471 0.03898 -0.05324 -0.04921 0.12495 12 1PZ -0.10012 0.05905 0.01433 -0.05542 -0.00812 13 4 H 1S 0.05920 -0.04573 -0.03107 0.16769 -0.03101 14 5 C 1S 0.19180 -0.22665 0.03512 0.32560 -0.27037 15 1PX 0.00321 0.02633 0.00756 0.05053 0.03509 16 1PY 0.08140 -0.06159 -0.03511 0.13574 -0.00523 17 1PZ -0.05932 0.06795 -0.05440 0.05999 0.03379 18 6 H 1S 0.04646 -0.06483 0.01621 0.11328 -0.11175 19 7 H 1S 0.05724 -0.10946 0.06963 -0.05330 -0.13529 20 8 H 1S 0.08822 -0.03354 -0.09777 0.09584 0.10451 21 9 C 1S 0.05279 -0.11032 -0.32605 -0.15165 0.31608 22 1PX 0.02878 -0.03202 -0.06471 0.01054 0.08162 23 1PY -0.03307 0.05992 0.10815 0.05679 -0.05427 24 1PZ 0.00518 -0.00542 -0.01443 0.01593 0.01912 25 10 H 1S 0.01404 -0.03964 -0.12365 -0.08241 0.10200 26 11 H 1S 0.01854 -0.03358 -0.11812 -0.04122 0.13783 27 12 C 1S 0.04093 -0.13490 -0.18223 -0.35932 -0.30138 28 1PX 0.03465 -0.07585 -0.05062 -0.09910 -0.09127 29 1PY 0.00746 -0.01702 -0.05138 -0.03616 0.02267 30 1PZ 0.00995 -0.02303 -0.02731 -0.02405 -0.02805 31 13 H 1S 0.01300 -0.04653 -0.05219 -0.13496 -0.13521 32 14 H 1S 0.01162 -0.04425 -0.08568 -0.14377 -0.09391 33 15 S 1S 0.52271 0.27358 0.01959 -0.04701 0.11103 34 1PX 0.08342 0.28345 -0.07707 -0.04392 -0.16375 35 1PY -0.10768 -0.00353 -0.14182 0.07038 -0.05696 36 1PZ 0.16697 0.05743 -0.05575 0.06084 -0.00883 37 1D 0 -0.02316 -0.02162 -0.00837 0.01753 -0.00104 38 1D+1 0.01771 0.03897 0.00026 -0.01641 -0.01567 39 1D-1 0.00383 0.00046 -0.00075 0.00052 0.01257 40 1D+2 0.03955 0.04548 -0.02104 -0.00596 -0.02508 41 1D-2 0.00327 -0.01218 0.02175 -0.00749 0.01316 42 16 O 1S 0.30180 -0.20404 0.59898 -0.29472 0.33262 43 1PX -0.00401 0.12758 -0.06041 0.04013 0.06343 44 1PY 0.10058 0.02787 0.02222 -0.01402 0.10104 45 1PZ 0.11690 -0.09064 0.11230 -0.01398 -0.01503 46 17 O 1S 0.39406 0.49875 -0.10831 -0.10956 -0.21249 47 1PX -0.22870 -0.20497 0.02715 0.02811 0.02796 48 1PY 0.01117 0.02727 -0.02795 0.00672 -0.01511 49 1PZ -0.05399 -0.07619 0.00415 0.02952 0.01724 50 18 C 1S 0.15921 -0.29674 -0.21368 -0.32533 -0.26873 51 1PX 0.07402 -0.06128 0.08510 0.13130 0.07632 52 1PY 0.00923 0.00195 -0.11431 0.01275 0.17317 53 1PZ 0.01950 -0.01738 -0.01834 0.06993 0.01998 54 19 C 1S 0.18038 -0.25088 -0.39756 -0.11021 0.27674 55 1PX 0.06385 -0.00893 0.05184 0.14815 0.02917 56 1PY -0.04676 0.06065 -0.05813 0.01218 0.18085 57 1PZ 0.00785 0.00084 0.00244 0.08056 0.01135 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86734 -0.80177 -0.78428 -0.71286 1 1 C 1S -0.27641 -0.22373 -0.27466 -0.11321 0.12885 2 1PX -0.08634 0.05707 -0.04172 -0.16730 -0.20625 3 1PY 0.04264 -0.05862 -0.09542 -0.10482 0.14095 4 1PZ -0.00696 0.11280 -0.21472 0.10659 -0.12248 5 2 C 1S 0.29288 -0.28837 -0.08213 -0.18973 -0.09897 6 1PX 0.07890 0.10305 -0.06630 -0.00958 0.18834 7 1PY -0.08121 -0.01628 0.10092 0.16912 -0.10948 8 1PZ 0.05295 0.04197 0.22021 -0.08930 0.13368 9 3 C 1S -0.10887 0.31951 -0.17891 0.16368 -0.22789 10 1PX -0.03158 0.02416 -0.05198 -0.03116 -0.09243 11 1PY -0.16082 -0.17517 -0.23449 -0.00452 -0.12048 12 1PZ 0.02988 0.09926 -0.03024 0.06477 -0.08698 13 4 H 1S -0.06135 0.17646 -0.14303 0.09854 -0.19450 14 5 C 1S 0.24726 0.24710 0.21675 -0.10067 0.25159 15 1PX -0.04016 0.11783 -0.02914 0.04026 -0.01296 16 1PY -0.09014 0.10020 -0.04753 0.15615 -0.19327 17 1PZ -0.07412 0.19254 0.01267 0.11003 0.00830 18 6 H 1S 0.12948 0.13169 0.12287 -0.08545 0.21841 19 7 H 1S 0.14709 -0.13473 -0.11559 -0.16327 -0.03238 20 8 H 1S -0.11353 -0.09676 -0.22218 -0.11531 0.07216 21 9 C 1S 0.37968 0.24380 -0.05591 -0.21309 -0.22152 22 1PX 0.01246 -0.06670 -0.01652 0.02794 0.19163 23 1PY -0.01921 0.01917 -0.07802 -0.16692 -0.16840 24 1PZ 0.00498 -0.01474 -0.02985 0.00418 0.05557 25 10 H 1S 0.16303 0.15460 -0.01646 -0.12142 -0.21812 26 11 H 1S 0.16831 0.10821 -0.07564 -0.18202 -0.15613 27 12 C 1S -0.31400 0.27797 -0.15256 -0.18019 0.19340 28 1PX -0.02442 -0.06896 0.06564 0.11168 -0.22108 29 1PY -0.00473 0.03310 0.06341 0.10641 -0.00403 30 1PZ -0.00508 -0.01061 0.03678 0.04610 -0.04621 31 13 H 1S -0.13680 0.12211 -0.12069 -0.16556 0.14045 32 14 H 1S -0.13020 0.17302 -0.07905 -0.10098 0.18437 33 15 S 1S -0.20606 -0.03162 0.33908 -0.31871 -0.13037 34 1PX 0.16883 0.03476 -0.10893 0.10086 0.00108 35 1PY 0.01822 -0.13264 -0.11656 -0.06660 0.01447 36 1PZ -0.03875 -0.08164 -0.07733 -0.07572 -0.00503 37 1D 0 -0.01036 -0.01008 -0.01472 -0.01359 -0.00692 38 1D+1 0.02123 0.01482 -0.00219 0.01821 -0.00637 39 1D-1 -0.01633 0.00042 0.00562 -0.00820 0.00363 40 1D+2 0.02560 -0.01898 -0.02350 0.01424 0.00061 41 1D-2 -0.01058 0.01613 0.02071 0.00411 -0.00954 42 16 O 1S -0.02153 0.25508 -0.15812 0.17989 0.10766 43 1PX -0.11514 0.15457 0.21126 -0.02754 0.07184 44 1PY -0.16592 0.06504 0.29355 -0.04052 -0.08595 45 1PZ 0.07878 -0.06876 -0.03686 -0.06878 -0.00422 46 17 O 1S 0.27956 0.00284 -0.28140 0.32044 0.14411 47 1PX 0.01296 0.00864 -0.08986 0.11365 0.08421 48 1PY 0.00527 -0.03295 -0.03134 -0.02772 -0.00525 49 1PZ -0.02135 -0.01558 -0.04908 0.00227 0.01447 50 18 C 1S -0.12496 -0.10443 0.13882 0.22590 -0.20156 51 1PX 0.15766 -0.24771 0.08041 0.08787 -0.09507 52 1PY 0.01067 0.03836 0.12892 0.22678 0.13861 53 1PZ 0.05343 -0.05079 0.06765 0.05680 0.02926 54 19 C 1S 0.11744 -0.10163 0.10421 0.23462 0.22381 55 1PX -0.14672 -0.18745 -0.07826 -0.05654 0.16082 56 1PY 0.16506 0.12674 -0.14477 -0.24233 0.06173 57 1PZ -0.02590 -0.02685 -0.09040 -0.00992 0.07145 11 12 13 14 15 O O O O O Eigenvalues -- -0.64622 -0.64047 -0.61298 -0.60075 -0.56066 1 1 C 1S 0.04942 0.08054 0.19600 -0.00041 -0.02596 2 1PX -0.01604 -0.17595 0.24386 0.01989 0.00427 3 1PY 0.29226 -0.02262 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1D+2 0.00000 0.00000 0.00000 0.00000 0.08311 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.11286 42 16 O 1S 0.00000 1.87967 43 1PX 0.00000 0.00000 1.57570 44 1PY 0.00000 0.00000 0.00000 1.55192 45 1PZ 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0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 0.97879 52 1PY 0.00000 0.97446 53 1PZ 0.00000 0.00000 0.98227 54 19 C 1S 0.00000 0.00000 0.00000 1.08864 55 1PX 0.00000 0.00000 0.00000 0.00000 0.92468 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 0.94866 57 1PZ 0.00000 0.94772 Gross orbital populations: 1 1 1 C 1S 1.13460 2 1PX 1.06555 3 1PY 1.11645 4 1PZ 1.10625 5 2 C 1S 1.09978 6 1PX 0.84778 7 1PY 1.01803 8 1PZ 0.87279 9 3 C 1S 1.11027 10 1PX 0.97523 11 1PY 0.95442 12 1PZ 1.02205 13 4 H 1S 0.84560 14 5 C 1S 1.12566 15 1PX 1.05465 16 1PY 1.05702 17 1PZ 1.03201 18 6 H 1S 0.83068 19 7 H 1S 0.85071 20 8 H 1S 0.81849 21 9 C 1S 1.12111 22 1PX 1.11303 23 1PY 1.07413 24 1PZ 1.07627 25 10 H 1S 0.83487 26 11 H 1S 0.83819 27 12 C 1S 1.12098 28 1PX 1.04353 29 1PY 1.14182 30 1PZ 1.01449 31 13 H 1S 0.84100 32 14 H 1S 0.84058 33 15 S 1S 1.85309 34 1PX 0.73961 35 1PY 0.81724 36 1PZ 1.03859 37 1D 0 0.04859 38 1D+1 0.09431 39 1D-1 0.02512 40 1D+2 0.08311 41 1D-2 0.11286 42 16 O 1S 1.87967 43 1PX 1.57570 44 1PY 1.55192 45 1PZ 1.56542 46 17 O 1S 1.88289 47 1PX 1.34890 48 1PY 1.68101 49 1PZ 1.74682 50 18 C 1S 1.11192 51 1PX 0.97879 52 1PY 0.97446 53 1PZ 0.98227 54 19 C 1S 1.08864 55 1PX 0.92468 56 1PY 0.94866 57 1PZ 0.94772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.422852 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838382 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.061974 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845601 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.269342 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830682 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850706 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818493 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.384541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834869 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838191 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.320820 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840578 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.812501 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572714 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659618 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047437 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.909695 Mulliken charges: 1 1 C -0.422852 2 C 0.161618 3 C -0.061974 4 H 0.154399 5 C -0.269342 6 H 0.169318 7 H 0.149294 8 H 0.181507 9 C -0.384541 10 H 0.165131 11 H 0.161809 12 C -0.320820 13 H 0.158995 14 H 0.159422 15 S 1.187499 16 O -0.572714 17 O -0.659618 18 C -0.047437 19 C 0.090305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.241346 2 C 0.310912 3 C 0.092426 5 C -0.100023 9 C -0.057601 12 C -0.002403 15 S 1.187499 16 O -0.572714 17 O -0.659618 18 C -0.047437 19 C 0.090305 APT charges: 1 1 C -0.587296 2 C 0.368052 3 C 0.005238 4 H 0.172480 5 C -0.387751 6 H 0.204260 7 H 0.105465 8 H 0.174020 9 C -0.514752 10 H 0.186284 11 H 0.210541 12 C -0.411201 13 H 0.206534 14 H 0.174688 15 S 1.476180 16 O -0.777498 17 O -0.775122 18 C -0.057789 19 C 0.227679 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.413276 2 C 0.473518 3 C 0.177718 5 C -0.183491 9 C -0.117928 12 C -0.029979 15 S 1.476180 16 O -0.777498 17 O -0.775122 18 C -0.057789 19 C 0.227679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6565 Y= 1.1124 Z= 0.5399 Tot= 3.8599 N-N= 3.512268812541D+02 E-N=-6.304234297241D+02 KE=-3.450295971459D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174864 -0.999025 2 O -1.113974 -0.984370 3 O -1.041028 -0.953588 4 O -1.010475 -0.991935 5 O -0.992855 -0.953040 6 O -0.904351 -0.877163 7 O -0.867339 -0.847411 8 O -0.801768 -0.734016 9 O -0.784281 -0.744175 10 O -0.712861 -0.711319 11 O -0.646216 -0.615956 12 O -0.640473 -0.560234 13 O -0.612985 -0.600429 14 O -0.600755 -0.537668 15 O -0.560660 -0.515124 16 O -0.549654 -0.451244 17 O -0.531201 -0.498887 18 O -0.525226 -0.499908 19 O -0.509950 -0.482476 20 O -0.484391 -0.402296 21 O -0.477756 -0.417312 22 O -0.474129 -0.393938 23 O -0.455967 -0.424289 24 O -0.436569 -0.417055 25 O -0.410828 -0.334231 26 O -0.400267 -0.294437 27 O -0.386276 -0.372229 28 O -0.366341 -0.359586 29 O -0.324335 -0.278139 30 V -0.011766 -0.278032 31 V -0.002839 -0.160287 32 V 0.013845 -0.209483 33 V 0.030741 -0.194128 34 V 0.046170 -0.141331 35 V 0.055582 -0.241838 36 V 0.111783 -0.209923 37 V 0.114550 -0.160669 38 V 0.126666 -0.216726 39 V 0.130984 -0.218907 40 V 0.135338 -0.214651 41 V 0.146392 -0.230450 42 V 0.184450 -0.243462 43 V 0.188385 -0.243502 44 V 0.194565 -0.178970 45 V 0.198106 -0.200359 46 V 0.202634 -0.147958 47 V 0.204993 -0.166143 48 V 0.205811 -0.227404 49 V 0.209001 -0.166523 50 V 0.211259 -0.218721 51 V 0.213819 -0.220582 52 V 0.215888 -0.261248 53 V 0.217669 -0.247183 54 V 0.226260 -0.246575 55 V 0.226819 -0.129168 56 V 0.231215 -0.117524 57 V 0.265779 -0.035416 Total kinetic energy from orbitals=-3.450295971459D+01 Exact polarizability: 118.136 7.061 107.601 5.886 8.025 57.164 Approx polarizability: 88.054 8.808 85.182 7.792 8.348 44.199 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 --- -1.9889 -1.4792 -0.7413 0.1263 0.2328 0.3261 Low frequencies --- 61.4620 114.7054 173.0800 Diagonal vibrational polarizability: 21.1065290 26.0363469 22.2821497 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 -- 61.4620 114.7054 173.0800 Red. masses -- 3.9449 6.6744 5.4265 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3068 3.4188 5.5021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 0.02 -0.11 0.15 -0.02 0.03 0.12 2 6 0.01 0.01 -0.09 -0.03 -0.06 0.05 0.03 0.01 0.10 3 6 -0.03 -0.07 -0.02 -0.03 -0.16 0.10 0.13 0.01 0.06 4 1 -0.04 -0.11 0.00 -0.03 -0.21 0.12 0.20 -0.01 0.03 5 6 0.02 -0.06 -0.09 -0.09 -0.13 0.07 0.20 0.00 0.03 6 1 0.04 -0.09 -0.14 -0.15 -0.15 0.05 0.35 -0.03 -0.03 7 1 0.03 0.02 -0.16 -0.07 -0.03 0.00 0.06 -0.01 0.12 8 1 -0.05 -0.03 0.10 0.04 -0.14 0.22 -0.06 0.03 0.14 9 6 0.09 0.01 -0.26 0.22 0.05 -0.19 0.06 -0.01 -0.18 10 1 0.13 0.02 -0.36 0.28 0.13 -0.36 0.11 -0.03 -0.30 11 1 0.11 0.03 -0.34 0.28 0.03 -0.22 0.06 0.02 -0.28 12 6 -0.10 -0.06 0.30 0.02 0.08 -0.06 0.10 -0.02 -0.21 13 1 -0.13 -0.07 0.38 -0.03 0.10 -0.09 0.17 -0.02 -0.30 14 1 -0.13 -0.08 0.45 0.06 0.12 -0.08 0.12 -0.03 -0.37 15 16 0.03 0.05 0.04 -0.11 0.03 0.02 -0.10 0.08 0.04 16 8 -0.02 0.10 -0.09 0.06 -0.10 0.13 -0.15 0.12 -0.05 17 8 0.00 -0.02 0.10 0.01 0.31 -0.26 -0.10 -0.25 -0.05 18 6 -0.03 -0.02 0.04 0.02 0.00 0.01 0.01 -0.03 0.10 19 6 0.01 -0.01 -0.05 0.07 -0.02 0.03 -0.01 -0.02 0.09 4 5 6 A A A Frequencies -- 217.0994 288.5244 300.3824 Red. masses -- 6.8223 8.0529 3.0528 Frc consts -- 0.1895 0.3950 0.1623 IR Inten -- 19.7625 10.7282 2.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 0.03 -0.04 -0.03 0.03 -0.03 -0.04 2 6 0.07 0.04 -0.06 -0.14 0.01 0.09 -0.01 0.01 0.03 3 6 -0.23 0.03 0.11 0.08 -0.02 -0.02 -0.06 0.02 0.03 4 1 -0.47 0.04 0.23 0.22 -0.03 -0.08 -0.15 0.06 0.07 5 6 -0.18 0.04 0.05 -0.07 0.00 0.06 -0.08 0.02 0.05 6 1 -0.36 0.05 0.10 -0.13 0.01 0.10 -0.20 0.04 0.10 7 1 0.13 0.03 -0.10 -0.01 0.00 0.02 0.04 0.00 0.03 8 1 -0.05 0.02 0.10 -0.08 -0.01 -0.03 0.05 -0.03 -0.06 9 6 -0.06 -0.03 0.05 -0.12 -0.19 -0.07 0.19 0.11 0.08 10 1 -0.06 -0.07 0.04 -0.15 -0.35 0.01 0.16 0.34 0.16 11 1 -0.13 -0.03 0.12 -0.20 -0.11 -0.26 0.41 0.03 0.10 12 6 0.03 -0.10 0.08 -0.16 0.06 -0.11 0.04 -0.25 -0.04 13 1 0.09 -0.13 0.13 -0.23 0.10 -0.16 0.27 -0.33 0.01 14 1 -0.04 -0.17 0.15 -0.06 0.15 -0.22 -0.09 -0.42 -0.16 15 16 0.03 0.13 0.05 0.20 -0.03 0.06 0.02 -0.01 -0.03 16 8 0.13 0.05 0.05 -0.23 0.23 0.03 -0.12 0.09 -0.07 17 8 0.11 -0.29 -0.34 0.29 0.11 -0.15 0.01 0.05 0.02 18 6 0.04 0.00 -0.07 -0.18 -0.08 0.10 -0.04 -0.01 0.02 19 6 0.01 0.01 -0.04 -0.02 -0.11 0.03 0.00 -0.02 -0.01 7 8 9 A A A Frequencies -- 349.0537 362.2964 394.3703 Red. masses -- 3.9294 4.6295 2.7058 Frc consts -- 0.2821 0.3580 0.2479 IR Inten -- 8.4832 12.1348 5.3220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.05 -0.11 0.04 0.08 -0.08 -0.01 -0.04 2 6 -0.10 0.04 0.00 -0.05 0.07 -0.03 0.03 -0.05 0.02 3 6 0.23 -0.06 -0.16 -0.05 0.00 0.00 -0.07 0.08 0.02 4 1 0.63 -0.12 -0.34 -0.04 -0.04 0.01 -0.18 0.16 0.06 5 6 -0.06 -0.02 -0.02 0.17 -0.02 -0.13 0.16 0.03 -0.03 6 1 -0.05 -0.02 -0.03 0.51 -0.10 -0.30 0.42 0.02 -0.08 7 1 -0.09 0.05 -0.06 -0.21 0.10 -0.01 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 -0.05 0.03 0.05 -0.18 0.04 -0.08 9 6 0.04 0.08 0.02 -0.11 0.16 -0.02 0.12 0.03 0.07 10 1 0.04 0.22 0.03 -0.08 0.15 -0.10 0.11 0.33 0.13 11 1 0.16 0.03 0.05 -0.14 0.17 -0.01 0.37 -0.09 0.20 12 6 -0.09 -0.12 -0.03 0.05 -0.11 0.00 -0.13 0.07 -0.02 13 1 0.03 -0.17 0.01 0.29 -0.20 0.01 -0.37 0.13 0.05 14 1 -0.18 -0.23 -0.05 -0.12 -0.32 -0.04 0.03 0.26 -0.04 15 16 0.01 0.09 0.03 0.02 -0.14 0.11 0.00 0.02 0.05 16 8 0.12 -0.04 0.20 0.00 -0.07 -0.02 0.02 -0.01 0.01 17 8 0.00 -0.08 0.00 0.12 0.04 -0.12 0.03 0.00 -0.04 18 6 -0.11 0.02 -0.05 -0.02 0.13 0.01 -0.06 -0.12 -0.06 19 6 -0.07 0.00 -0.03 -0.11 0.16 0.03 -0.06 -0.11 -0.10 10 11 12 A A A Frequencies -- 445.6682 470.3930 529.7118 Red. masses -- 3.3178 3.8497 3.1613 Frc consts -- 0.3883 0.5019 0.5226 IR Inten -- 15.1730 4.2992 20.8836 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.06 0.03 0.08 0.09 0.05 0.09 -0.12 2 6 -0.03 -0.02 0.02 0.02 0.04 -0.14 0.00 -0.14 -0.04 3 6 0.11 0.01 0.01 0.12 0.12 0.05 -0.03 0.01 -0.18 4 1 0.28 -0.06 -0.05 0.21 0.01 0.03 -0.05 0.03 -0.17 5 6 -0.02 0.04 0.02 -0.09 0.22 -0.07 -0.05 -0.02 -0.05 6 1 -0.06 0.05 0.04 -0.32 0.22 -0.01 -0.16 0.07 0.12 7 1 -0.03 -0.04 0.11 0.05 -0.01 0.01 -0.05 -0.12 -0.04 8 1 -0.02 0.04 0.09 -0.01 0.14 -0.06 0.01 0.08 -0.05 9 6 0.00 -0.05 0.04 0.08 -0.08 -0.01 0.01 0.02 0.01 10 1 0.08 -0.09 -0.19 0.13 -0.04 -0.13 -0.21 -0.04 0.58 11 1 -0.24 -0.09 0.48 0.13 -0.08 -0.06 0.23 0.08 -0.51 12 6 0.02 -0.03 0.04 -0.07 -0.02 -0.02 0.10 0.02 0.01 13 1 -0.08 -0.12 0.53 0.02 0.06 -0.48 0.09 0.04 -0.06 14 1 0.06 -0.01 -0.21 -0.18 -0.08 0.47 0.15 0.06 -0.02 15 16 -0.06 -0.02 0.10 -0.04 -0.06 0.08 -0.05 0.03 0.14 16 8 -0.12 0.03 -0.04 0.05 -0.08 -0.13 -0.06 -0.05 -0.03 17 8 -0.02 0.03 -0.02 0.01 0.02 -0.03 0.01 0.02 -0.03 18 6 0.08 0.03 -0.22 -0.05 -0.04 -0.05 0.07 -0.04 0.13 19 6 0.14 0.01 -0.21 -0.01 -0.11 0.17 0.03 0.02 -0.05 13 14 15 A A A Frequencies -- 559.9839 609.6018 615.4127 Red. masses -- 2.6944 2.2189 1.5987 Frc consts -- 0.4978 0.4858 0.3567 IR Inten -- 8.0542 10.6781 7.2369 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 2 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 3 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 4 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 5 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 6 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 9 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 10 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 11 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 12 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 13 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 14 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 15 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 16 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 17 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 18 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 19 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 16 17 18 A A A Frequencies -- 629.5441 699.5557 752.7990 Red. masses -- 2.6841 3.4291 4.6452 Frc consts -- 0.6267 0.9887 1.5510 IR Inten -- 58.3527 41.8918 4.2483 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.08 -0.13 0.15 0.23 0.06 -0.07 -0.15 2 6 -0.03 -0.02 0.04 -0.08 -0.11 0.03 -0.02 -0.03 0.02 3 6 0.00 -0.02 0.02 -0.04 0.02 0.01 0.00 0.00 -0.05 4 1 -0.12 0.09 0.04 0.31 -0.21 -0.08 -0.31 0.19 0.05 5 6 0.04 -0.03 0.06 -0.06 0.02 -0.02 0.05 -0.03 0.02 6 1 0.02 -0.02 0.07 0.27 0.02 -0.08 0.09 0.00 0.06 7 1 -0.20 -0.04 0.24 -0.10 -0.14 0.12 -0.05 -0.05 0.11 8 1 0.02 -0.06 -0.02 -0.25 0.13 0.34 0.19 -0.05 -0.26 9 6 -0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.00 -0.03 10 1 0.10 0.02 -0.32 -0.12 0.05 0.37 0.03 -0.07 -0.06 11 1 -0.19 -0.02 0.32 0.24 0.02 -0.33 0.10 0.07 -0.41 12 6 -0.01 0.00 0.00 0.05 -0.01 0.02 0.02 0.00 0.03 13 1 0.17 0.06 -0.47 -0.03 0.01 0.05 -0.09 -0.07 0.45 14 1 -0.17 -0.13 0.46 0.08 0.04 0.14 0.02 0.00 0.01 15 16 0.04 0.12 0.02 0.08 0.04 -0.10 -0.01 0.02 0.03 16 8 -0.12 -0.20 -0.08 -0.09 -0.09 0.00 -0.08 0.03 0.07 17 8 0.05 0.01 0.02 0.04 -0.01 0.02 0.01 0.00 0.00 18 6 -0.01 0.03 -0.01 0.09 -0.03 -0.11 0.11 0.07 -0.35 19 6 0.00 0.02 -0.04 -0.01 -0.02 0.02 -0.12 -0.04 0.34 19 20 21 A A A Frequencies -- 819.6559 841.1115 860.3207 Red. masses -- 2.2636 3.9862 1.9127 Frc consts -- 0.8960 1.6616 0.8341 IR Inten -- 11.3700 4.8991 7.3355 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 2 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 3 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 4 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 5 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 6 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.22 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 10 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 11 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 12 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 13 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 14 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 15 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 16 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 19 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 22 23 24 A A A Frequencies -- 930.1252 947.8084 965.3755 Red. masses -- 1.7853 1.5817 1.5881 Frc consts -- 0.9100 0.8372 0.8720 IR Inten -- 7.6499 4.3795 1.9467 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 3 6 0.01 -0.04 -0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 4 1 -0.16 -0.06 0.06 -0.15 -0.09 0.12 0.64 -0.18 -0.26 5 6 -0.04 -0.03 0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 6 1 0.10 -0.16 -0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 7 1 -0.13 0.16 0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 8 1 0.13 0.03 0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 6 -0.04 -0.01 -0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 10 1 -0.03 0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 11 1 0.13 -0.07 0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 12 6 0.04 -0.13 -0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 13 1 -0.54 0.12 -0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 14 1 0.42 0.40 0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 -0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 19 6 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 25 26 27 A A A Frequencies -- 1027.0576 1030.3170 1041.7930 Red. masses -- 3.5286 1.3594 1.3569 Frc consts -- 2.1930 0.8503 0.8677 IR Inten -- 105.4987 34.9638 108.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 2 6 0.29 0.11 -0.15 0.01 0.00 0.00 0.02 0.01 0.01 3 6 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 4 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 0.01 -0.04 -0.01 5 6 -0.07 0.00 0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 6 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 -0.01 -0.04 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 0.05 -0.03 0.11 8 1 -0.17 0.07 0.10 -0.06 -0.02 0.10 -0.03 -0.02 0.08 9 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 -0.02 0.00 0.04 10 1 -0.01 -0.10 0.05 0.24 0.09 -0.61 0.07 0.03 -0.19 11 1 -0.14 0.06 0.06 0.24 0.08 -0.60 0.07 0.03 -0.19 12 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 -0.04 -0.02 0.15 13 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 0.19 0.10 -0.62 14 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 0.15 0.09 -0.63 15 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.18 -0.08 0.15 0.00 0.00 0.00 -0.01 0.00 0.01 17 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 0.01 0.00 -0.05 19 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1069.4933 1076.8079 1086.2876 Red. masses -- 1.7444 4.2356 1.6110 Frc consts -- 1.1756 2.8937 1.1201 IR Inten -- 36.2793 180.0621 54.1435 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.00 0.06 -0.07 -0.02 0.06 -0.05 -0.02 2 6 0.03 0.05 0.13 0.00 -0.04 -0.06 0.01 -0.01 -0.07 3 6 -0.05 0.00 -0.09 -0.03 0.04 -0.02 -0.02 0.03 -0.01 4 1 -0.05 -0.33 0.00 0.09 0.20 -0.11 0.07 0.27 -0.12 5 6 -0.03 0.07 -0.13 0.01 0.03 0.03 0.02 0.03 0.03 6 1 -0.03 0.11 -0.05 0.17 0.18 0.22 0.14 0.15 0.19 7 1 0.24 -0.19 0.70 -0.15 0.01 -0.05 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 -0.23 -0.21 0.65 -0.27 -0.21 0.75 9 6 0.00 0.00 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.02 10 1 -0.03 0.01 0.05 -0.05 0.19 0.05 -0.03 0.10 0.04 11 1 -0.02 -0.01 0.06 0.10 -0.08 0.10 0.05 -0.05 0.08 12 6 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.00 -0.02 0.00 13 1 0.05 -0.03 0.10 -0.13 0.02 -0.01 -0.09 0.02 -0.02 14 1 -0.07 -0.05 0.10 0.06 0.05 0.02 0.05 0.05 -0.01 15 16 -0.01 0.00 0.00 0.17 -0.02 0.05 -0.06 -0.01 -0.02 16 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 17 8 0.01 0.00 0.00 -0.34 0.04 -0.11 0.12 -0.01 0.04 18 6 0.00 -0.02 0.01 -0.02 0.03 0.00 -0.01 0.03 0.00 19 6 -0.01 0.00 0.01 0.03 0.03 0.04 0.01 0.02 0.03 31 32 33 A A A Frequencies -- 1115.4229 1146.6304 1192.4089 Red. masses -- 1.7659 1.1693 1.2257 Frc consts -- 1.2945 0.9057 1.0268 IR Inten -- 88.9845 2.0022 3.3176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 2 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 3 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 5 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 6 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 10 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 11 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 13 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 14 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 15 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 19 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 34 35 36 A A A Frequencies -- 1198.3317 1230.1071 1262.9815 Red. masses -- 1.9570 2.0940 1.8209 Frc consts -- 1.6558 1.8668 1.7113 IR Inten -- 21.0038 8.1557 42.6001 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 2 6 -0.09 0.09 0.07 0.14 -0.10 0.21 0.02 0.03 0.04 3 6 -0.01 0.03 -0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 4 1 -0.01 -0.03 0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 5 6 0.02 0.02 0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 6 1 -0.08 -0.03 -0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 0.04 0.22 -0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 0.41 -0.23 0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 6 0.02 0.05 0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 10 1 0.00 -0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 11 1 -0.21 0.13 -0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 12 6 0.01 0.07 0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 13 1 0.30 -0.06 0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 14 1 -0.10 -0.11 -0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 15 16 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 17 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.07 -0.17 -0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 19 6 -0.11 -0.06 -0.04 0.04 0.03 0.03 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1311.3286 1313.6551 1330.6926 Red. masses -- 2.1598 2.4608 1.2078 Frc consts -- 2.1882 2.5020 1.2601 IR Inten -- 13.8192 7.5014 18.7163 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.10 -0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 2 6 0.05 0.00 0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 3 6 0.02 -0.13 0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 4 1 0.07 0.62 -0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 5 6 -0.07 -0.03 -0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 6 1 0.19 0.29 0.35 -0.15 -0.26 -0.32 0.01 0.02 0.02 7 1 0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 0.16 0.00 0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 9 6 0.02 0.02 0.01 0.02 0.01 0.01 0.02 -0.05 0.00 10 1 0.02 -0.29 -0.04 0.00 -0.25 -0.02 0.01 0.57 0.08 11 1 0.09 -0.04 0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 12 6 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 13 1 0.16 -0.05 0.03 0.35 -0.13 0.07 0.39 -0.16 0.08 14 1 0.16 0.20 0.09 0.39 0.47 0.18 0.24 0.33 0.12 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 19 6 -0.10 -0.06 -0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 40 41 42 A A A Frequencies -- 1350.2068 1734.2843 1790.8326 Red. masses -- 1.4354 8.5857 9.7848 Frc consts -- 1.5417 15.2148 18.4890 IR Inten -- 48.4790 12.5906 9.0921 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 -0.05 0.02 -0.02 2 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 0.01 0.01 0.01 3 6 0.00 0.00 0.01 0.15 0.55 0.12 -0.01 0.02 0.00 4 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 -0.01 0.00 6 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 -0.01 0.01 7 1 0.15 -0.06 0.04 0.07 -0.09 0.19 -0.02 0.03 0.01 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 0.10 -0.04 0.05 9 6 0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 0.43 -0.06 10 1 0.02 0.37 0.06 0.00 0.01 0.00 -0.26 -0.01 -0.10 11 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 0.25 0.08 12 6 0.07 0.00 0.02 -0.01 0.00 0.00 0.20 0.05 0.06 13 1 -0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 0.12 0.02 14 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 -0.08 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.11 0.02 0.01 -0.01 0.00 -0.24 0.00 -0.07 19 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 -0.53 0.08 43 44 45 A A A Frequencies -- 1805.0046 2706.3059 2719.9298 Red. masses -- 9.9164 1.0677 1.0706 Frc consts -- 19.0354 4.6074 4.6663 IR Inten -- 0.7781 56.5057 41.6916 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 2 6 0.04 -0.02 0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.01 0.01 0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 5 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 -0.09 0.02 -0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 -0.03 0.05 -0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 6 0.09 -0.16 0.02 0.00 0.00 0.00 0.02 0.02 0.01 10 1 0.09 0.00 0.03 -0.01 0.00 0.00 -0.17 0.01 -0.07 11 1 0.00 -0.10 -0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 12 6 0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.09 0.26 0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 14 1 0.21 -0.19 0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7834 2728.9384 2756.4535 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7831 4.7974 4.8033 IR Inten -- 86.1076 70.6754 107.4293 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 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 4 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 6 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 7 1 0.02 0.09 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 0.03 0.09 0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 6 -0.01 -0.01 -0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 10 1 0.13 -0.01 0.05 0.64 -0.05 0.25 0.02 0.00 0.01 11 1 0.03 0.11 0.03 0.17 0.59 0.14 0.00 -0.01 0.00 12 6 0.03 -0.08 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.22 0.61 0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 14 1 -0.55 0.43 -0.07 0.11 -0.08 0.01 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3865 2781.2545 2789.7541 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8987 4.8099 4.8372 IR Inten -- 153.5753 176.4270 145.1479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 5 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 6 0.00 0.00 0.00 0.02 -0.03 0.00 0.03 -0.05 0.01 10 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 11 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 12 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 13 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 14 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.873611841.467662089.06138 X 0.99940 -0.01031 0.03312 Y 0.01005 0.99992 0.00782 Z -0.03320 -0.00748 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07991 0.04704 0.04146 Rotational constants (GHZ): 1.66508 0.98006 0.86390 Zero-point vibrational energy 353086.7 (Joules/Mol) 84.38975 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.43 165.04 249.02 312.36 415.12 (Kelvin) 432.18 502.21 521.26 567.41 641.22 676.79 762.14 805.69 877.08 885.44 905.77 1006.50 1083.11 1179.30 1210.17 1237.81 1338.24 1363.68 1388.96 1477.70 1482.39 1498.91 1538.76 1549.28 1562.92 1604.84 1649.74 1715.61 1724.13 1769.85 1817.15 1886.71 1890.05 1914.57 1942.64 2495.25 2576.61 2597.00 3893.77 3913.37 3918.91 3926.33 3965.92 3990.28 4001.60 4013.83 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145023 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100396 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.411 37.982 95.396 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.319 Vibration 1 0.597 1.973 4.410 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.011 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138929D-45 -45.857207 -105.590121 Total V=0 0.100193D+17 16.000838 36.843290 Vib (Bot) 0.222017D-59 -59.653614 -137.357523 Vib (Bot) 1 0.335927D+01 0.526244 1.211722 Vib (Bot) 2 0.178372D+01 0.251328 0.578704 Vib (Bot) 3 0.116317D+01 0.065644 0.151151 Vib (Bot) 4 0.912222D+00 -0.039899 -0.091872 Vib (Bot) 5 0.663330D+00 -0.178270 -0.410483 Vib (Bot) 6 0.632979D+00 -0.198610 -0.457318 Vib (Bot) 7 0.528895D+00 -0.276631 -0.636965 Vib (Bot) 8 0.505138D+00 -0.296590 -0.682923 Vib (Bot) 9 0.453806D+00 -0.343129 -0.790085 Vib (Bot) 10 0.386136D+00 -0.413259 -0.951565 Vib (Bot) 11 0.358463D+00 -0.445556 -1.025930 Vib (Bot) 12 0.301998D+00 -0.519996 -1.197335 Vib (Bot) 13 0.277552D+00 -0.556655 -1.281746 Vib (Bot) 14 0.242524D+00 -0.615245 -1.416653 Vib (Bot) 15 0.238780D+00 -0.622002 -1.432213 Vib (V=0) 0.160114D+03 2.204430 5.075888 Vib (V=0) 1 0.389627D+01 0.590649 1.360020 Vib (V=0) 2 0.235248D+01 0.371526 0.855469 Vib (V=0) 3 0.176608D+01 0.247011 0.568765 Vib (V=0) 4 0.154026D+01 0.187595 0.431954 Vib (V=0) 5 0.133067D+01 0.124069 0.285680 Vib (V=0) 6 0.130664D+01 0.116155 0.267456 Vib (V=0) 7 0.122783D+01 0.089137 0.205245 Vib (V=0) 8 0.121075D+01 0.083054 0.191239 Vib (V=0) 9 0.117523D+01 0.070124 0.161467 Vib (V=0) 10 0.113174D+01 0.053748 0.123760 Vib (V=0) 11 0.111522D+01 0.047361 0.109052 Vib (V=0) 12 0.108413D+01 0.035080 0.080774 Vib (V=0) 13 0.107187D+01 0.030142 0.069405 Vib (V=0) 14 0.105571D+01 0.023546 0.054217 Vib (V=0) 15 0.105409D+01 0.022878 0.052678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730960D+06 5.863893 13.502113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008307 -0.000008825 -0.000021548 2 6 -0.000017113 -0.000044982 0.000012505 3 6 -0.000000845 -0.000001352 0.000001515 4 1 0.000002811 -0.000000298 -0.000000804 5 6 0.000003836 0.000006523 -0.000000506 6 1 0.000002933 -0.000001598 -0.000001784 7 1 -0.000002097 0.000007201 -0.000001526 8 1 0.000001812 0.000005233 0.000006060 9 6 -0.000011536 0.000006580 -0.000006915 10 1 0.000000516 0.000001129 0.000004534 11 1 0.000002904 0.000000053 0.000003393 12 6 0.000009436 0.000008022 0.000006917 13 1 -0.000003692 0.000000302 -0.000003251 14 1 -0.000003744 0.000000149 -0.000001254 15 16 -0.000009756 0.000003069 -0.000020195 16 8 0.000026992 0.000009707 0.000020173 17 8 -0.000000479 -0.000005215 0.000002053 18 6 -0.000001799 0.000010835 -0.000011130 19 6 0.000008128 0.000003466 0.000011762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044982 RMS 0.000010292 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023584 RMS 0.000004883 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 --- 0.00237 0.00775 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03846 0.04408 0.04495 0.04933 Eigenvalues --- 0.05572 0.05671 0.08166 0.08477 0.08556 Eigenvalues --- 0.08651 0.09525 0.09726 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13683 0.14406 0.14871 Eigenvalues --- 0.15879 0.16369 0.19900 0.25076 0.25899 Eigenvalues --- 0.26171 0.26821 0.26903 0.27140 0.27828 Eigenvalues --- 0.28046 0.28221 0.30541 0.32662 0.34456 Eigenvalues --- 0.36092 0.43424 0.48658 0.64704 0.77179 Eigenvalues --- 0.78156 Angle between quadratic step and forces= 74.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038279 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82296 0.00001 0.00000 0.00002 0.00002 2.82298 R2 2.08749 -0.00001 0.00000 -0.00003 -0.00003 2.08746 R3 3.55447 0.00000 0.00000 -0.00003 -0.00003 3.55444 R4 2.84723 0.00001 0.00000 0.00005 0.00005 2.84728 R5 2.84932 0.00001 0.00000 0.00004 0.00004 2.84936 R6 2.09384 0.00000 0.00000 -0.00002 -0.00002 2.09383 R7 2.73388 -0.00002 0.00000 -0.00014 -0.00014 2.73373 R8 2.89127 0.00002 0.00000 0.00008 0.00008 2.89135 R9 2.04810 0.00000 0.00000 0.00001 0.00001 2.04811 R10 2.53823 0.00000 0.00000 0.00000 0.00000 2.53823 R11 2.04076 0.00000 0.00000 0.00001 0.00001 2.04077 R12 2.04231 0.00000 0.00000 0.00002 0.00002 2.04233 R13 2.04054 0.00000 0.00000 -0.00002 -0.00002 2.04051 R14 2.52443 0.00001 0.00000 0.00002 0.00002 2.52445 R15 2.04361 0.00000 0.00000 -0.00002 -0.00002 2.04359 R16 2.04387 0.00000 0.00000 0.00001 0.00001 2.04388 R17 2.51879 0.00001 0.00000 0.00001 0.00001 2.51880 R18 3.20654 0.00002 0.00000 0.00018 0.00018 3.20672 R19 2.75195 0.00000 0.00000 0.00000 0.00000 2.75194 R20 2.80694 0.00000 0.00000 -0.00002 -0.00002 2.80692 A1 1.97857 0.00000 0.00000 0.00003 0.00003 1.97860 A2 1.82080 0.00000 0.00000 -0.00001 -0.00001 1.82079 A3 1.94062 0.00000 0.00000 0.00002 0.00002 1.94064 A4 1.92644 0.00000 0.00000 0.00010 0.00010 1.92654 A5 1.98311 0.00000 0.00000 -0.00006 -0.00006 1.98305 A6 1.79847 0.00000 0.00000 -0.00008 -0.00008 1.79839 A7 2.00650 0.00000 0.00000 0.00005 0.00005 2.00654 A8 1.90229 0.00000 0.00000 0.00006 0.00006 1.90235 A9 1.89182 -0.00001 0.00000 -0.00018 -0.00018 1.89165 A10 1.80280 0.00000 0.00000 0.00007 0.00007 1.80287 A11 1.99802 0.00000 0.00000 -0.00008 -0.00008 1.99794 A12 1.85246 0.00000 0.00000 0.00011 0.00011 1.85256 A13 2.06983 0.00000 0.00000 0.00000 0.00000 2.06983 A14 2.02695 0.00000 0.00000 0.00004 0.00004 2.02699 A15 2.18571 0.00000 0.00000 -0.00003 -0.00003 2.18568 A16 2.00909 0.00000 0.00000 0.00000 0.00000 2.00909 A17 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A18 2.19469 0.00000 0.00000 -0.00002 -0.00002 2.19467 A19 1.97004 0.00000 0.00000 0.00002 0.00002 1.97007 A20 2.15431 0.00000 0.00000 -0.00005 -0.00005 2.15426 A21 2.15881 0.00000 0.00000 0.00003 0.00003 2.15884 A22 1.97217 0.00000 0.00000 0.00002 0.00002 1.97219 A23 2.15401 0.00000 0.00000 0.00001 0.00001 2.15403 A24 2.15700 0.00000 0.00000 -0.00004 -0.00004 2.15696 A25 1.68750 0.00000 0.00000 -0.00001 -0.00001 1.68749 A26 1.86121 0.00001 0.00000 0.00010 0.00010 1.86131 A27 1.94748 0.00000 0.00000 -0.00011 -0.00011 1.94737 A28 2.04353 0.00000 0.00000 0.00000 0.00000 2.04353 A29 2.13652 0.00001 0.00000 0.00004 0.00004 2.13655 A30 1.95365 0.00000 0.00000 0.00000 0.00000 1.95365 A31 2.19299 -0.00001 0.00000 -0.00003 -0.00003 2.19296 A32 2.13834 0.00001 0.00000 0.00002 0.00002 2.13835 A33 1.96578 0.00000 0.00000 0.00001 0.00001 1.96579 A34 2.17900 -0.00001 0.00000 -0.00003 -0.00003 2.17898 D1 -0.03524 0.00000 0.00000 -0.00008 -0.00008 -0.03532 D2 -3.13891 0.00000 0.00000 -0.00010 -0.00010 -3.13901 D3 2.06120 0.00000 0.00000 0.00006 0.00006 2.06125 D4 -1.04247 0.00000 0.00000 0.00003 0.00003 -1.04244 D5 -2.29487 0.00000 0.00000 -0.00004 -0.00004 -2.29490 D6 0.88465 0.00000 0.00000 -0.00006 -0.00006 0.88459 D7 1.00776 0.00000 0.00000 0.00004 0.00004 1.00780 D8 -0.99822 0.00000 0.00000 0.00013 0.00013 -0.99809 D9 3.13888 0.00000 0.00000 0.00012 0.00012 3.13900 D10 1.13289 0.00000 0.00000 0.00022 0.00022 1.13311 D11 -1.02096 0.00000 0.00000 0.00005 0.00005 -1.02091 D12 -3.02695 0.00000 0.00000 0.00015 0.00015 -3.02680 D13 2.36417 0.00000 0.00000 0.00051 0.00051 2.36468 D14 -0.78941 0.00000 0.00000 0.00037 0.00037 -0.78904 D15 0.10694 0.00000 0.00000 0.00051 0.00051 0.10745 D16 -3.04663 0.00000 0.00000 0.00036 0.00036 -3.04627 D17 -1.97760 0.00000 0.00000 0.00047 0.00047 -1.97713 D18 1.15201 0.00000 0.00000 0.00032 0.00032 1.15234 D19 3.10940 0.00000 0.00000 0.00014 0.00014 3.10953 D20 -0.00347 0.00000 0.00000 0.00013 0.00013 -0.00335 D21 1.09581 0.00000 0.00000 -0.00002 -0.00002 1.09579 D22 -2.01706 0.00000 0.00000 -0.00003 -0.00003 -2.01709 D23 -0.91310 0.00000 0.00000 -0.00009 -0.00009 -0.91319 D24 2.25722 0.00000 0.00000 -0.00010 -0.00010 2.25712 D25 -0.92505 0.00000 0.00000 0.00013 0.00013 -0.92492 D26 -3.06623 0.00000 0.00000 0.00001 0.00001 -3.06622 D27 1.10914 0.00000 0.00000 0.00001 0.00001 1.10916 D28 -2.18741 0.00000 0.00000 0.00051 0.00051 -2.18690 D29 0.94672 0.00000 0.00000 0.00040 0.00040 0.94712 D30 0.07799 0.00000 0.00000 0.00036 0.00036 0.07835 D31 -3.07107 0.00000 0.00000 0.00025 0.00025 -3.07082 D32 2.05456 0.00000 0.00000 0.00047 0.00047 2.05503 D33 -1.09450 0.00000 0.00000 0.00036 0.00036 -1.09414 D34 -0.00164 0.00000 0.00000 -0.00003 -0.00003 -0.00167 D35 3.10903 0.00000 0.00000 -0.00002 -0.00002 3.10901 D36 -3.10247 0.00000 0.00000 -0.00005 -0.00005 -3.10252 D37 0.00820 0.00000 0.00000 -0.00004 -0.00004 0.00817 D38 3.13002 0.00000 0.00000 -0.00013 -0.00013 3.12989 D39 0.00190 0.00000 0.00000 0.00003 0.00003 0.00194 D40 -0.01938 0.00000 0.00000 -0.00016 -0.00016 -0.01953 D41 3.13569 0.00000 0.00000 0.00000 0.00000 3.13570 D42 -0.01037 0.00000 0.00000 -0.00013 -0.00013 -0.01050 D43 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D44 3.13191 0.00000 0.00000 -0.00004 -0.00004 3.13187 D45 -0.00116 0.00000 0.00000 0.00009 0.00009 -0.00107 D46 -0.06815 0.00000 0.00000 -0.00013 -0.00013 -0.06828 D47 1.86708 0.00000 0.00000 -0.00005 -0.00005 1.86703 D48 -0.10827 0.00000 0.00000 -0.00052 -0.00052 -0.10879 D49 3.02101 0.00000 0.00000 -0.00067 -0.00067 3.02035 D50 3.02557 0.00000 0.00000 -0.00064 -0.00064 3.02493 D51 -0.12833 0.00000 0.00000 -0.00079 -0.00079 -0.12912 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.427867D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4938 -DE/DX = 0.0 ! ! R2 R(1,8) 1.1046 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8809 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5078 -DE/DX = 0.0 ! ! R6 R(2,7) 1.108 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4467 -DE/DX = 0.0 ! ! R8 R(2,18) 1.53 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0838 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3432 -DE/DX = 0.0 ! ! R11 R(5,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0807 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0798 -DE/DX = 0.0 ! ! R14 R(9,19) 1.3359 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0814 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0816 -DE/DX = 0.0 ! ! R17 R(12,18) 1.3329 -DE/DX = 0.0 ! ! R18 R(15,16) 1.6968 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4563 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4854 -DE/DX = 0.0 ! ! A1 A(3,1,8) 113.3635 -DE/DX = 0.0 ! ! A2 A(3,1,15) 104.3244 -DE/DX = 0.0 ! ! A3 A(3,1,19) 111.1893 -DE/DX = 0.0 ! ! A4 A(8,1,15) 110.3767 -DE/DX = 0.0 ! ! A5 A(8,1,19) 113.6238 -DE/DX = 0.0 ! ! A6 A(15,1,19) 103.0445 -DE/DX = 0.0 ! ! A7 A(5,2,7) 114.9638 -DE/DX = 0.0 ! ! A8 A(5,2,16) 108.9932 -DE/DX = 0.0 ! ! A9 A(5,2,18) 108.3934 -DE/DX = 0.0 ! ! A10 A(7,2,16) 103.2927 -DE/DX = 0.0 ! ! A11 A(7,2,18) 114.478 -DE/DX = 0.0 ! ! A12 A(16,2,18) 106.1379 -DE/DX = 0.0 ! ! A13 A(1,3,4) 118.5923 -DE/DX = 0.0 ! ! A14 A(1,3,5) 116.1357 -DE/DX = 0.0 ! ! A15 A(4,3,5) 125.2322 -DE/DX = 0.0 ! ! A16 A(2,5,3) 115.1123 -DE/DX = 0.0 ! ! A17 A(2,5,6) 119.1179 -DE/DX = 0.0 ! ! A18 A(3,5,6) 125.7468 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.8752 -DE/DX = 0.0 ! ! A20 A(10,9,19) 123.4328 -DE/DX = 0.0 ! ! A21 A(11,9,19) 123.6908 -DE/DX = 0.0 ! ! A22 A(13,12,14) 112.9971 -DE/DX = 0.0 ! ! A23 A(13,12,18) 123.4159 -DE/DX = 0.0 ! ! A24 A(14,12,18) 123.5869 -DE/DX = 0.0 ! ! A25 A(1,15,16) 96.6866 -DE/DX = 0.0 ! ! A26 A(1,15,17) 106.6394 -DE/DX = 0.0 ! ! A27 A(16,15,17) 111.5823 -DE/DX = 0.0 ! ! A28 A(2,16,15) 117.0857 -DE/DX = 0.0 ! ! A29 A(2,18,12) 122.4134 -DE/DX = 0.0 ! ! A30 A(2,18,19) 111.9359 -DE/DX = 0.0 ! ! A31 A(12,18,19) 125.6491 -DE/DX = 0.0 ! ! A32 A(1,19,9) 122.5176 -DE/DX = 0.0 ! ! A33 A(1,19,18) 112.6307 -DE/DX = 0.0 ! ! A34 A(9,19,18) 124.8477 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -2.0192 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) -179.8464 -DE/DX = 0.0 ! ! D3 D(15,1,3,4) 118.0979 -DE/DX = 0.0 ! ! D4 D(15,1,3,5) -59.7293 -DE/DX = 0.0 ! ! D5 D(19,1,3,4) -131.4863 -DE/DX = 0.0 ! ! D6 D(19,1,3,5) 50.6864 -DE/DX = 0.0 ! ! D7 D(3,1,15,16) 57.7404 -DE/DX = 0.0 ! ! D8 D(3,1,15,17) -57.1939 -DE/DX = 0.0 ! ! D9 D(8,1,15,16) 179.8443 -DE/DX = 0.0 ! ! D10 D(8,1,15,17) 64.91 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -58.497 -DE/DX = 0.0 ! ! D12 D(19,1,15,17) -173.4313 -DE/DX = 0.0 ! ! D13 D(3,1,19,9) 135.4568 -DE/DX = 0.0 ! ! D14 D(3,1,19,18) -45.2298 -DE/DX = 0.0 ! ! D15 D(8,1,19,9) 6.1273 -DE/DX = 0.0 ! ! D16 D(8,1,19,18) -174.5592 -DE/DX = 0.0 ! ! D17 D(15,1,19,9) -113.3081 -DE/DX = 0.0 ! ! D18 D(15,1,19,18) 66.0054 -DE/DX = 0.0 ! ! D19 D(7,2,5,3) 178.1553 -DE/DX = 0.0 ! ! D20 D(7,2,5,6) -0.199 -DE/DX = 0.0 ! ! D21 D(16,2,5,3) 62.7855 -DE/DX = 0.0 ! ! D22 D(16,2,5,6) -115.5688 -DE/DX = 0.0 ! ! D23 D(18,2,5,3) -52.3167 -DE/DX = 0.0 ! ! D24 D(18,2,5,6) 129.3289 -DE/DX = 0.0 ! ! D25 D(5,2,16,15) -53.0016 -DE/DX = 0.0 ! ! D26 D(7,2,16,15) -175.6818 -DE/DX = 0.0 ! ! D27 D(18,2,16,15) 63.5492 -DE/DX = 0.0 ! ! D28 D(5,2,18,12) -125.3293 -DE/DX = 0.0 ! ! D29 D(5,2,18,19) 54.2431 -DE/DX = 0.0 ! ! D30 D(7,2,18,12) 4.4684 -DE/DX = 0.0 ! ! D31 D(7,2,18,19) -175.9592 -DE/DX = 0.0 ! ! D32 D(16,2,18,12) 117.7174 -DE/DX = 0.0 ! ! D33 D(16,2,18,19) -62.7103 -DE/DX = 0.0 ! ! D34 D(1,3,5,2) -0.0942 -DE/DX = 0.0 ! ! D35 D(1,3,5,6) 178.1343 -DE/DX = 0.0 ! ! D36 D(4,3,5,2) -177.7585 -DE/DX = 0.0 ! ! D37 D(4,3,5,6) 0.47 -DE/DX = 0.0 ! ! D38 D(10,9,19,1) 179.3369 -DE/DX = 0.0 ! ! D39 D(10,9,19,18) 0.1091 -DE/DX = 0.0 ! ! D40 D(11,9,19,1) -1.1101 -DE/DX = 0.0 ! ! D41 D(11,9,19,18) 179.662 -DE/DX = 0.0 ! ! D42 D(13,12,18,2) -0.5944 -DE/DX = 0.0 ! ! D43 D(13,12,18,19) 179.8937 -DE/DX = 0.0 ! ! D44 D(14,12,18,2) 179.4455 -DE/DX = 0.0 ! ! D45 D(14,12,18,19) -0.0664 -DE/DX = 0.0 ! ! D46 D(1,15,16,2) -3.9047 -DE/DX = 0.0 ! ! D47 D(17,15,16,2) 106.9758 -DE/DX = 0.0 ! ! D48 D(2,18,19,1) -6.2033 -DE/DX = 0.0 ! ! D49 D(2,18,19,9) 173.0913 -DE/DX = 0.0 ! ! D50 D(12,18,19,1) 173.3525 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 13:00:42 2018.