Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9344. 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 18-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\Chelo\Product\Min.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 -4.59029 -0.49385 0. C -3.14451 -0.49385 0. C -2.44582 0.69659 0. C -3.17232 1.89908 0.00013 C -4.56228 1.89908 0.00025 C -5.28883 0.69662 0.00025 C -5.01729 -1.88756 -0.00023 C -2.71753 -1.8874 -0.00014 H -1.34703 0.71313 -0.00015 H -2.62635 2.85432 0.00015 H -5.10828 2.85429 0.00049 H -6.38759 0.71332 0.00045 H -5.59999 -2.08691 0.87477 H -2.13494 -2.08674 0.87493 H -2.13482 -2.08653 -0.87519 H -5.59994 -2.08663 -0.87533 S -3.86767 -2.69904 -0.00032 O -3.12764 -3.95602 -0.1919 O -4.95905 -3.74628 -0.16106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,16) 1.07 estimate D2E/DX2 ! ! R15 R(7,17) 1.4072 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.07 estimate D2E/DX2 ! ! R18 R(8,17) 1.4077 estimate D2E/DX2 ! ! R19 R(17,18) 1.4712 estimate D2E/DX2 ! ! R20 R(17,19) 1.5211 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,16) 109.7261 estimate D2E/DX2 ! ! A21 A(1,7,17) 108.183 estimate D2E/DX2 ! ! A22 A(13,7,16) 109.731 estimate D2E/DX2 ! ! A23 A(13,7,17) 109.7261 estimate D2E/DX2 ! ! A24 A(16,7,17) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 109.7276 estimate D2E/DX2 ! ! A27 A(2,8,17) 108.1756 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7325 estimate D2E/DX2 ! ! A29 A(14,8,17) 109.7276 estimate D2E/DX2 ! ! A30 A(15,8,17) 109.7276 estimate D2E/DX2 ! ! A31 A(7,17,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,17,18) 154.6458 estimate D2E/DX2 ! ! A33 A(7,17,19) 79.0971 estimate D2E/DX2 ! ! A34 A(8,17,18) 94.684 estimate D2E/DX2 ! ! A35 A(18,17,19) 76.0492 estimate D2E/DX2 ! ! A36 L(8,17,19,7,-1) 188.6699 estimate D2E/DX2 ! ! A37 L(8,17,19,7,-2) 173.8304 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,16) -119.6802 estimate D2E/DX2 ! ! D11 D(2,1,7,17) 0.0018 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,16) 60.3229 estimate D2E/DX2 ! ! D14 D(6,1,7,17) -179.9951 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 119.6843 estimate D2E/DX2 ! ! D21 D(1,2,8,17) 0.0041 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -60.3088 estimate D2E/DX2 ! ! D24 D(3,2,8,17) -179.989 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,17,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,17,18) -162.3118 estimate D2E/DX2 ! ! D39 D(1,7,17,19) -173.8296 estimate D2E/DX2 ! ! D40 D(13,7,17,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,17,18) 78.0062 estimate D2E/DX2 ! ! D42 D(13,7,17,19) 66.4884 estimate D2E/DX2 ! ! D43 D(16,7,17,8) 119.6828 estimate D2E/DX2 ! ! D44 D(16,7,17,18) -42.6298 estimate D2E/DX2 ! ! D45 D(16,7,17,19) -54.1475 estimate D2E/DX2 ! ! D46 D(2,8,17,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,17,18) 172.4963 estimate D2E/DX2 ! ! D48 D(14,8,17,7) 119.6771 estimate D2E/DX2 ! ! D49 D(14,8,17,18) -67.8235 estimate D2E/DX2 ! ! D50 D(15,8,17,7) -119.6832 estimate D2E/DX2 ! ! D51 D(15,8,17,18) 52.8161 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 -4.590287 -0.493846 0.000000 2 6 0 -3.144508 -0.493846 0.000000 3 6 0 -2.445820 0.696594 0.000000 4 6 0 -3.172315 1.899082 0.000130 5 6 0 -4.562278 1.899081 0.000247 6 6 0 -5.288828 0.696616 0.000252 7 6 0 -5.017291 -1.887565 -0.000230 8 6 0 -2.717531 -1.887405 -0.000143 9 1 0 -1.347033 0.713127 -0.000147 10 1 0 -2.626348 2.854324 0.000150 11 1 0 -5.108283 2.854290 0.000485 12 1 0 -6.387590 0.713318 0.000454 13 1 0 -5.599989 -2.086905 0.874771 14 1 0 -2.134941 -2.086743 0.874930 15 1 0 -2.134821 -2.086527 -0.875186 16 1 0 -5.599936 -2.086633 -0.875328 17 16 0 -3.867666 -2.699045 -0.000322 18 8 0 -3.127637 -3.956021 -0.191904 19 8 0 -4.959046 -3.746283 -0.161061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 H 3.054815 2.078954 2.934013 4.210422 4.748052 16 H 2.079077 3.054881 4.296627 4.748231 4.210615 17 S 2.320578 2.320746 3.681306 4.650407 4.650296 18 O 3.763353 3.467530 4.706222 5.858422 6.031363 19 O 3.277236 3.727847 5.106996 5.923559 5.661589 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 H 4.296514 3.018902 1.070000 3.037164 5.041807 16 H 2.934264 1.070000 3.018924 5.166409 5.832816 17 S 3.681062 1.407174 1.407683 4.242229 5.690411 18 O 5.133683 2.808210 2.117577 5.000826 6.831469 19 O 4.458042 1.866573 2.916456 5.740982 7.002535 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 H 5.832662 5.166422 3.881976 1.750116 0.000000 16 H 5.041973 3.037617 1.750099 3.881958 3.465115 17 S 5.690225 4.241962 2.035054 2.035514 2.035514 18 O 7.095090 5.697984 3.277791 2.370186 2.224312 19 O 6.604237 4.685603 2.058468 3.435538 3.352762 16 17 18 19 16 H 0.000000 17 S 2.035054 0.000000 18 O 3.173947 1.471168 0.000000 19 O 1.917123 1.521071 1.843638 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 0.666526 0.705967 0.018054 2 6 0 0.698898 -0.739450 0.017265 3 6 0 1.904416 -1.411300 -0.008340 4 6 0 3.090069 -0.658055 -0.033292 5 6 0 3.058948 0.731559 -0.032416 6 6 0 1.840787 1.430995 -0.006536 7 6 0 -0.736096 1.101648 0.047588 8 6 0 -0.684441 -1.197531 0.046417 9 1 0 1.945541 -2.509441 -0.009437 10 1 0 4.057082 -1.182490 -0.053810 11 1 0 4.001483 1.298821 -0.052120 12 1 0 1.832883 2.529856 -0.006089 13 1 0 -0.929843 1.679673 0.926934 14 1 0 -0.852093 -1.784502 0.925199 15 1 0 -0.888968 -1.784493 -0.824528 16 1 0 -0.966663 1.679751 -0.822777 17 16 0 -1.521451 -0.065863 0.064063 18 8 0 -2.765321 -0.833846 -0.101247 19 8 0 -2.596036 1.001799 -0.073855 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0947278 0.7378451 0.6008553 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.259552283958 1.334083764224 0.034117838126 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 1.320726193418 -1.397357241727 0.032626668108 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 3.598825241005 -2.666970315182 -0.015759519895 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 C4 Shell 4 SP 6 bf 13 - 16 5.839383642316 -1.243543511586 -0.062912576723 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 C5 Shell 5 SP 6 bf 17 - 20 5.780574221048 1.382446941334 -0.061257886750 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 C6 Shell 6 SP 6 bf 21 - 24 3.478583320981 2.704189404738 -0.012352030993 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 C7 Shell 7 SP 6 bf 25 - 28 -1.391019478624 2.081813634280 0.089928623457 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 C8 Shell 8 SP 6 bf 29 - 32 -1.293406163975 -2.263006005559 0.087714624034 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 H9 Shell 9 S 6 bf 33 - 33 3.676539300316 -4.742156188313 -0.017832517382 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 H10 Shell 10 S 6 bf 34 - 34 7.666773039060 -2.234582739772 -0.101686066514 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 35 - 35 7.561706416961 2.454416676806 -0.098491932406 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 H12 Shell 12 S 6 bf 36 - 36 3.463647712729 4.780734691620 -0.011505886782 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 H13 Shell 13 S 6 bf 37 - 37 -1.757148196601 3.174121466670 1.751652280639 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 38 - 38 -1.610221783852 -3.372220312072 1.748372211244 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 H15 Shell 15 S 6 bf 39 - 39 -1.679906189122 -3.372202216176 -1.558132771766 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 H16 Shell 16 S 6 bf 40 - 40 -1.826728150964 3.174269077779 -1.554824003562 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 S17 Shell 17 SPD 6 bf 41 - 49 -2.875126088145 -0.124463222879 0.121060985149 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 O18 Shell 18 SP 6 bf 50 - 53 -5.225698472820 -1.575740023691 -0.191329607051 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 O19 Shell 19 SP 6 bf 54 - 57 -4.905796564551 1.893126409490 -0.139565581955 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 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 351.2351174827 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) = 0.379171204280 A.U. after 22 cycles NFock= 21 Conv=0.54D-08 -V/T= 1.0109 ********************************************************************** 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 -- -1.33924 -1.14076 -1.10602 -1.05665 -0.99011 Alpha occ. eigenvalues -- -0.92092 -0.85515 -0.81023 -0.75589 -0.73047 Alpha occ. eigenvalues -- -0.70006 -0.67112 -0.61726 -0.60398 -0.59529 Alpha occ. eigenvalues -- -0.57264 -0.55724 -0.54535 -0.51818 -0.50817 Alpha occ. eigenvalues -- -0.49778 -0.47576 -0.42456 -0.39991 -0.39888 Alpha occ. eigenvalues -- -0.38311 -0.34774 -0.32733 -0.24837 Alpha virt. eigenvalues -- -0.03526 -0.02819 0.04662 0.05331 0.06195 Alpha virt. eigenvalues -- 0.08070 0.08778 0.11287 0.13263 0.13379 Alpha virt. eigenvalues -- 0.14075 0.14181 0.15110 0.16114 0.16229 Alpha virt. eigenvalues -- 0.16676 0.17557 0.18584 0.18893 0.19026 Alpha virt. eigenvalues -- 0.19199 0.23464 0.24055 0.40869 0.41463 Alpha virt. eigenvalues -- 0.42514 0.43508 0.45910 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33924 -1.14076 -1.10602 -1.05665 -0.99011 1 1 C 1S 0.23168 0.32872 -0.19403 -0.17464 -0.21561 2 1PX -0.12503 0.12695 0.05248 0.14964 -0.13044 3 1PY -0.06389 -0.06997 -0.10933 0.04198 -0.14378 4 1PZ 0.00278 -0.00122 -0.00121 -0.00607 0.00205 5 2 C 1S 0.23599 0.36226 0.16239 -0.15003 0.20438 6 1PX -0.12931 0.11488 -0.09418 0.14781 0.14285 7 1PY 0.05623 0.05513 -0.12076 -0.05189 -0.14652 8 1PZ 0.00291 -0.00101 0.00234 -0.00595 -0.00263 9 3 C 1S 0.03806 0.34635 0.07024 0.15958 0.46628 10 1PX -0.03951 -0.01774 -0.06174 0.11840 0.00556 11 1PY 0.02112 0.13314 -0.01437 0.05218 0.01623 12 1PZ 0.00088 0.00086 0.00142 -0.00294 0.00031 13 4 C 1S 0.00696 0.32722 -0.02680 0.33458 0.22969 14 1PX -0.01231 -0.11596 -0.00557 -0.03688 -0.09780 15 1PY 0.00332 0.05775 -0.02866 0.06555 -0.17470 16 1PZ 0.00027 0.00269 0.00012 0.00084 0.00218 17 5 C 1S 0.00678 0.32216 -0.07367 0.32664 -0.23908 18 1PX -0.01191 -0.10894 0.03120 -0.02889 0.10477 19 1PY -0.00401 -0.06676 -0.00772 -0.07301 -0.16515 20 1PZ 0.00026 0.00251 -0.00070 0.00065 -0.00240 21 6 C 1S 0.03631 0.32297 -0.14696 0.13525 -0.46346 22 1PX -0.03726 -0.00169 0.04524 0.12631 -0.00796 23 1PY -0.02261 -0.13242 0.01868 -0.04598 0.02170 24 1PZ 0.00081 0.00047 -0.00106 -0.00312 -0.00030 25 7 C 1S 0.39943 -0.03656 -0.43258 -0.13654 0.06476 26 1PX -0.03521 0.14480 0.04877 -0.16191 -0.12451 27 1PY -0.16937 0.00725 -0.02016 0.01817 -0.01460 28 1PZ -0.00014 0.00105 0.00032 -0.00721 0.00070 29 8 C 1S 0.40264 0.03881 0.46091 -0.09220 -0.06833 30 1PX -0.03529 0.13794 -0.03886 -0.16332 0.11775 31 1PY 0.16861 -0.00373 -0.02119 -0.02850 -0.01678 32 1PZ 0.00054 0.00083 0.00162 -0.00724 -0.00153 33 9 H 1S 0.01084 0.09675 0.03832 0.04947 0.20013 34 10 H 1S -0.00081 0.09041 -0.00753 0.12008 0.10116 35 11 H 1S -0.00085 0.08874 -0.02333 0.11702 -0.10447 36 12 H 1S 0.01018 0.08660 -0.05898 0.03869 -0.19576 37 13 H 1S 0.13467 -0.02329 -0.19720 -0.03892 0.03314 38 14 H 1S 0.13606 0.01088 0.20878 -0.01878 -0.03177 39 15 H 1S 0.13565 0.00734 0.20647 -0.00899 -0.03273 40 16 H 1S 0.13463 -0.02687 -0.19673 -0.02902 0.03509 41 17 S 1S 0.55496 -0.21131 0.00700 0.24268 -0.00568 42 1PX 0.14041 0.13266 0.01044 -0.31857 0.00101 43 1PY 0.00797 -0.03099 -0.40632 -0.03513 0.15787 44 1PZ -0.00917 0.01197 -0.00027 -0.02877 0.00086 45 1D 0 -0.04477 0.01821 -0.00031 -0.02505 0.00049 46 1D+1 0.00303 -0.00446 0.00061 0.00929 -0.00066 47 1D-1 0.00002 -0.00011 0.00404 0.00157 -0.00266 48 1D+2 -0.00587 0.00740 0.00748 0.00310 -0.00528 49 1D-2 -0.00110 -0.00491 -0.03019 0.00785 -0.00541 50 18 O 1S 0.10101 -0.16161 0.17688 0.40111 -0.12300 51 1PX 0.12202 -0.09027 0.11015 0.17252 -0.05876 52 1PY 0.05225 -0.06781 -0.02351 0.13148 0.00790 53 1PZ 0.01152 -0.01249 0.01191 0.02486 -0.00692 54 19 O 1S 0.10859 -0.16144 -0.22892 0.26746 0.14037 55 1PX 0.12062 -0.08484 -0.14094 0.08829 0.06796 56 1PY -0.07054 0.07884 0.01908 -0.14748 -0.01054 57 1PZ 0.00984 -0.01034 -0.01330 0.01327 0.00725 6 7 8 9 10 O O O O O Eigenvalues -- -0.92092 -0.85515 -0.81023 -0.75589 -0.73047 1 1 C 1S -0.27343 -0.22715 -0.12493 0.18026 -0.12660 2 1PX -0.14690 0.13583 0.06161 0.19294 0.08629 3 1PY 0.02342 -0.08524 0.34650 0.03369 -0.12867 4 1PZ 0.00595 -0.00551 0.00326 -0.00675 0.02419 5 2 C 1S -0.25150 0.20301 -0.26041 -0.13577 -0.07908 6 1PX -0.17275 -0.03405 0.07096 -0.09427 0.14782 7 1PY -0.04490 -0.17443 -0.26353 0.18061 0.10299 8 1PZ 0.00700 0.00182 0.00297 0.00330 0.02388 9 3 C 1S -0.17838 -0.01718 0.28682 -0.11673 0.12784 10 1PX 0.18431 -0.24008 0.10476 0.25387 0.05246 11 1PY -0.01059 -0.02141 -0.18083 0.06132 0.01158 12 1PZ -0.00317 0.00533 -0.00052 -0.00508 0.00871 13 4 C 1S 0.33087 -0.26499 -0.01757 0.21325 -0.10903 14 1PX 0.14141 -0.02456 -0.09689 0.03241 -0.17384 15 1PY 0.14376 0.11495 -0.23014 -0.13526 -0.08151 16 1PZ -0.00258 0.00045 0.00253 -0.00056 0.00739 17 5 C 1S 0.35491 0.17530 -0.14213 -0.24890 -0.02151 18 1PX 0.14162 -0.05706 -0.11577 -0.09085 -0.14559 19 1PY -0.12047 0.18883 0.13940 -0.17666 0.13214 20 1PZ -0.00264 0.00120 0.00291 0.00151 0.00680 21 6 C 1S -0.15606 0.14734 0.29314 0.07512 0.07742 22 1PX 0.20206 0.20522 -0.04966 -0.26534 0.14649 23 1PY 0.01819 0.02212 0.17324 -0.06494 -0.00993 24 1PZ -0.00366 -0.00478 0.00281 0.00482 0.00630 25 7 C 1S 0.10187 -0.14784 0.14919 -0.25263 -0.12325 26 1PX -0.07287 -0.24297 -0.04384 0.01413 -0.15860 27 1PY -0.03516 -0.00832 0.15577 -0.08873 -0.32875 28 1PZ 0.01375 -0.00676 0.01614 -0.01735 0.07137 29 8 C 1S 0.16205 0.14843 0.16084 0.13670 -0.17940 30 1PX -0.06002 0.18327 -0.15660 -0.11817 -0.21102 31 1PY 0.02275 -0.07754 -0.16939 0.01613 0.37617 32 1PZ 0.01647 0.00294 0.02017 0.01470 0.07534 33 9 H 1S -0.06882 -0.00173 0.23563 -0.08380 0.05068 34 10 H 1S 0.17773 -0.15978 0.00744 0.15191 -0.12012 35 11 H 1S 0.19005 0.10442 -0.07774 -0.21449 -0.04497 36 12 H 1S -0.05946 0.07765 0.23063 -0.00387 0.02634 37 13 H 1S 0.04138 -0.04412 0.12795 -0.14855 -0.11982 38 14 H 1S 0.06980 0.07641 0.14910 0.07078 -0.15901 39 15 H 1S 0.05545 0.06791 0.13144 0.05775 -0.21968 40 16 H 1S 0.03029 -0.03071 0.11158 -0.12821 -0.17884 41 17 S 1S 0.00890 -0.00336 0.00204 0.04686 0.28089 42 1PX 0.24249 -0.02262 0.06712 -0.00255 0.18278 43 1PY 0.01690 0.18342 -0.03402 0.00988 -0.02380 44 1PZ 0.02938 0.00049 0.02211 0.00185 0.06896 45 1D 0 0.00992 0.00010 0.00580 -0.00067 0.00259 46 1D+1 -0.00632 -0.00154 -0.00191 -0.00162 0.00094 47 1D-1 -0.00220 -0.00845 -0.00034 -0.00895 0.00032 48 1D+2 -0.02963 -0.01804 -0.04423 -0.00881 -0.00165 49 1D-2 -0.02135 -0.08023 -0.00492 -0.09777 0.00484 50 18 O 1S -0.35102 -0.34653 -0.13071 -0.36678 -0.23541 51 1PX -0.07272 -0.09620 0.01059 -0.01653 0.06476 52 1PY -0.09145 0.01228 -0.06438 0.01175 0.02096 53 1PZ -0.01146 -0.01272 0.00205 -0.00320 0.02854 54 19 O 1S -0.15840 0.43475 -0.11181 0.40112 -0.29411 55 1PX 0.00282 0.11452 0.02165 0.01707 0.03052 56 1PY 0.08871 -0.04426 0.06563 -0.06527 -0.03923 57 1PZ -0.00108 0.01536 0.00258 0.00761 0.02698 11 12 13 14 15 O O O O O Eigenvalues -- -0.70006 -0.67112 -0.61726 -0.60398 -0.59529 1 1 C 1S 0.02112 0.04527 -0.22869 0.02548 -0.01870 2 1PX 0.02114 -0.17153 0.15178 0.01893 -0.20941 3 1PY 0.00709 0.00290 -0.06241 0.02274 -0.19499 4 1PZ 0.20112 0.02679 0.00886 0.15302 0.02854 5 2 C 1S 0.01916 0.05897 0.15973 -0.00358 -0.09430 6 1PX 0.02026 -0.26044 -0.18051 0.02283 -0.22482 7 1PY -0.00551 -0.01185 -0.07457 -0.01261 0.21081 8 1PZ 0.22311 0.03276 -0.00485 -0.10075 0.00490 9 3 C 1S -0.02856 0.04893 -0.16667 0.00834 0.02640 10 1PX -0.02842 0.09107 0.05696 -0.03936 0.40037 11 1PY 0.03405 -0.29345 0.24962 -0.03195 0.00149 12 1PZ 0.08672 0.00938 -0.00549 -0.04538 -0.00756 13 4 C 1S 0.00529 0.05768 0.18361 -0.01250 -0.01718 14 1PX 0.00824 0.25532 0.05237 0.03376 -0.33304 15 1PY 0.04050 -0.23292 -0.09295 0.02306 -0.19642 16 1PZ 0.03592 -0.00024 -0.00199 -0.01029 0.00958 17 5 C 1S 0.00070 -0.00037 -0.18133 0.01001 0.04684 18 1PX 0.00817 0.20195 -0.22183 0.04751 -0.31285 19 1PY -0.04295 0.20534 -0.10061 -0.01120 0.20802 20 1PZ 0.03382 0.00048 0.00666 0.02582 0.01276 21 6 C 1S -0.02541 0.10261 0.17551 -0.01132 -0.02318 22 1PX -0.03086 0.03057 0.04227 -0.04195 0.37755 23 1PY -0.03354 0.29717 0.18048 -0.01305 -0.12632 24 1PZ 0.07808 0.00911 0.00536 0.07439 0.00426 25 7 C 1S 0.01576 -0.09895 0.01851 -0.01436 0.05034 26 1PX 0.00543 0.17357 -0.31503 0.02459 0.10699 27 1PY 0.06182 -0.17556 0.06314 -0.00571 0.02298 28 1PZ 0.44038 0.03732 0.06219 0.58884 0.06380 29 8 C 1S 0.01551 -0.05198 0.01572 -0.00009 0.06124 30 1PX 0.01606 0.26128 0.32919 -0.03622 0.06749 31 1PY -0.07356 0.20180 0.08912 -0.00829 -0.06611 32 1PZ 0.54817 0.05557 -0.05648 -0.52119 -0.03732 33 9 H 1S -0.03497 0.21275 -0.25394 0.02543 0.02395 34 10 H 1S -0.00566 0.24401 0.15347 0.00656 -0.14655 35 11 H 1S -0.00970 0.18016 -0.25507 0.02875 -0.08729 36 12 H 1S -0.03208 0.23732 0.21038 -0.01450 -0.10092 37 13 H 1S 0.23334 -0.10722 0.09822 0.27795 0.05194 38 14 H 1S 0.29074 -0.09303 -0.08697 -0.25483 0.02873 39 15 H 1S -0.22160 -0.14810 -0.03676 0.26084 0.06392 40 16 H 1S -0.17211 -0.14171 0.04254 -0.29214 -0.01073 41 17 S 1S -0.01584 -0.00206 -0.01128 0.01712 -0.14433 42 1PX -0.05214 -0.01637 0.02524 -0.01191 0.00764 43 1PY 0.00420 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36 12 H 1S 0.83238 37 13 H 1S 0.00000 0.71850 38 14 H 1S 0.00000 0.00000 0.71629 39 15 H 1S 0.00000 0.00000 0.00000 0.69786 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.69175 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 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 O 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 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0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 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 1.56794 52 1PY 0.00000 1.85318 53 1PZ 0.00000 0.00000 1.72847 54 19 O 1S 0.00000 0.00000 0.00000 1.90661 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72880 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 1.71030 57 1PZ 0.00000 1.77463 Gross orbital populations: 1 1 1 C 1S 1.10019 2 1PX 0.96623 3 1PY 0.96395 4 1PZ 1.01618 5 2 C 1S 1.07962 6 1PX 0.90771 7 1PY 0.96372 8 1PZ 1.06171 9 3 C 1S 1.10560 10 1PX 0.96710 11 1PY 1.07425 12 1PZ 0.99419 13 4 C 1S 1.10746 14 1PX 1.04380 15 1PY 0.99465 16 1PZ 0.99537 17 5 C 1S 1.10934 18 1PX 1.04259 19 1PY 0.99714 20 1PZ 0.97666 21 6 C 1S 1.10587 22 1PX 0.96567 23 1PY 1.07581 24 1PZ 0.99499 25 7 C 1S 1.12023 26 1PX 1.07170 27 1PY 1.34165 28 1PZ 1.31193 29 8 C 1S 1.11130 30 1PX 1.17408 31 1PY 1.34824 32 1PZ 1.29891 33 9 H 1S 0.83570 34 10 H 1S 0.84052 35 11 H 1S 0.84165 36 12 H 1S 0.83238 37 13 H 1S 0.71850 38 14 H 1S 0.71629 39 15 H 1S 0.69786 40 16 H 1S 0.69175 41 17 S 1S 1.05151 42 1PX 0.67612 43 1PY 0.66277 44 1PZ 0.53940 45 1D 0 0.00803 46 1D+1 0.03067 47 1D-1 0.03508 48 1D+2 0.04435 49 1D-2 0.23097 50 18 O 1S 1.88866 51 1PX 1.56794 52 1PY 1.85318 53 1PZ 1.72847 54 19 O 1S 1.90661 55 1PX 1.72880 56 1PY 1.71030 57 1PZ 1.77463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.046559 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.012765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141145 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141280 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125727 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142344 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.845518 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.932534 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.835699 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840517 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.841655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832381 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.718503 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.716288 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.697858 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.691754 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.278895 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 7.038244 19 O 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 7.120334 Mulliken charges: 1 1 C -0.046559 2 C -0.012765 3 C -0.141145 4 C -0.141280 5 C -0.125727 6 C -0.142344 7 C -0.845518 8 C -0.932534 9 H 0.164301 10 H 0.159483 11 H 0.158345 12 H 0.167619 13 H 0.281497 14 H 0.283712 15 H 0.302142 16 H 0.308246 17 S 2.721105 18 O -1.038244 19 O -1.120334 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046559 2 C -0.012765 3 C 0.023156 4 C 0.018203 5 C 0.032618 6 C 0.025275 7 C -0.255775 8 C -0.346680 17 S 2.721105 18 O -1.038244 19 O -1.120334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.6233 Y= -1.5610 Z= 1.5082 Tot= 11.8242 N-N= 3.512351174827D+02 E-N=-6.287450773787D+02 KE=-3.477048987507D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.339238 -1.226199 2 O -1.140762 -1.088724 3 O -1.106017 -1.055017 4 O -1.056652 -0.969763 5 O -0.990107 -0.953504 6 O -0.920922 -0.867035 7 O -0.855149 -0.788540 8 O -0.810225 -0.768463 9 O -0.755888 -0.715828 10 O -0.730474 -0.660575 11 O -0.700056 -0.632694 12 O -0.671123 -0.624371 13 O -0.617264 -0.587427 14 O -0.603978 -0.556332 15 O -0.595294 -0.512186 16 O -0.572641 -0.524049 17 O -0.557243 -0.498160 18 O -0.545347 -0.451280 19 O -0.518178 -0.476044 20 O -0.508170 -0.433928 21 O -0.497783 -0.451929 22 O -0.475759 -0.433633 23 O -0.424558 -0.354832 24 O -0.399905 -0.364962 25 O -0.398880 -0.340894 26 O -0.383113 -0.374551 27 O -0.347742 -0.267296 28 O -0.327328 -0.236537 29 O -0.248367 -0.170491 30 V -0.035260 -0.287947 31 V -0.028191 -0.284426 32 V 0.046621 -0.198080 33 V 0.053306 -0.242372 34 V 0.061946 -0.206393 35 V 0.080700 -0.203269 36 V 0.087783 -0.201043 37 V 0.112867 -0.218036 38 V 0.132634 -0.197561 39 V 0.133789 -0.257546 40 V 0.140745 -0.174838 41 V 0.141815 -0.194012 42 V 0.151104 -0.202473 43 V 0.161143 -0.259517 44 V 0.162295 -0.253965 45 V 0.166760 -0.246645 46 V 0.175570 -0.251941 47 V 0.185843 -0.235394 48 V 0.188934 -0.234609 49 V 0.190262 -0.233539 50 V 0.191993 -0.204922 51 V 0.234643 -0.074886 52 V 0.240546 -0.044100 53 V 0.408694 -0.128008 54 V 0.414634 -0.128478 55 V 0.425141 -0.101525 56 V 0.435078 -0.057782 57 V 0.459103 -0.103781 Total kinetic energy from orbitals=-3.477048987507D+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 0.016611488 0.077291498 0.001513921 2 6 -0.017783893 0.070876067 0.000358220 3 6 0.008842493 -0.003724096 -0.000086912 4 6 0.001162725 0.008344678 0.000020753 5 6 -0.000977160 0.008575114 -0.000076347 6 6 -0.006561149 -0.003044097 -0.000051975 7 6 -0.213735201 0.252861755 0.019463520 8 6 0.225500081 0.201335694 0.015510184 9 1 -0.004577648 -0.000179444 -0.000074906 10 1 -0.002035224 -0.003892813 -0.000017914 11 1 0.002058564 -0.003654407 -0.000028887 12 1 0.004420358 -0.000634529 -0.000063953 13 1 -0.048948124 0.001163979 0.029917206 14 1 0.045759690 -0.003150458 0.027870998 15 1 0.045471054 -0.003842279 -0.030888927 16 1 -0.050682658 0.002923935 -0.034650797 17 16 -0.030063025 -0.510440586 -0.038916776 18 8 0.162479828 -0.036401728 0.003400578 19 8 -0.136942201 -0.054408285 0.006802015 ------------------------------------------------------------------- Cartesian Forces: Max 0.510440586 RMS 0.097246173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.401970700 RMS 0.064165934 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 --- 0.01645 0.01657 0.02043 0.02085 0.02130 Eigenvalues --- 0.02134 0.02188 0.02224 0.02240 0.04048 Eigenvalues --- 0.05129 0.05604 0.05813 0.06939 0.08028 Eigenvalues --- 0.08171 0.10079 0.10834 0.10960 0.11438 Eigenvalues --- 0.15416 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22596 0.23383 0.24030 0.24358 Eigenvalues --- 0.24644 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34805 0.34944 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.42018 0.43670 0.46217 Eigenvalues --- 0.47671 0.48700 0.70101 0.87076 1.05575 Eigenvalues --- 1.12462 RFO step: Lambda=-3.80270751D-01 EMin= 1.64464835D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.04124607 RMS(Int)= 0.00125577 Iteration 2 RMS(Cart)= 0.00107653 RMS(Int)= 0.00032567 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00032563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.04823 0.00000 0.00162 0.00064 2.73276 R2 2.60834 0.00480 0.00000 0.00150 0.00145 2.60979 R3 2.75459 0.09115 0.00000 0.05349 0.05322 2.80780 R4 2.60845 0.00529 0.00000 0.00169 0.00164 2.61008 R5 2.75428 0.08561 0.00000 0.04809 0.04783 2.80211 R6 2.65490 0.00100 0.00000 0.00196 0.00202 2.65691 R7 2.07664 -0.00458 0.00000 -0.00320 -0.00320 2.07345 R8 2.62665 -0.00622 0.00000 -0.00101 -0.00091 2.62574 R9 2.07919 -0.00439 0.00000 -0.00307 -0.00307 2.07612 R10 2.65491 0.00160 0.00000 0.00242 0.00248 2.65739 R11 2.07917 -0.00419 0.00000 -0.00293 -0.00293 2.07623 R12 2.07660 -0.00443 0.00000 -0.00309 -0.00309 2.07351 R13 2.02201 0.05090 0.00000 0.03391 0.03391 2.05591 R14 2.02201 0.05539 0.00000 0.03690 0.03690 2.05890 R15 2.65917 0.40197 0.00000 0.14029 0.14098 2.80015 R16 2.02201 0.04830 0.00000 0.03217 0.03217 2.05417 R17 2.02201 0.05074 0.00000 0.03380 0.03380 2.05580 R18 2.66013 0.36642 0.00000 0.12862 0.12932 2.78945 R19 2.78010 0.11239 0.00000 0.04503 0.04503 2.82514 R20 2.87441 0.13500 0.00000 0.06258 0.06258 2.93699 A1 2.10144 -0.01327 0.00000 -0.00268 -0.00244 2.09900 A2 1.86809 0.06113 0.00000 0.01457 0.01357 1.88167 A3 2.31365 -0.04787 0.00000 -0.01190 -0.01113 2.30252 A4 2.10154 -0.01235 0.00000 -0.00112 -0.00089 2.10065 A5 1.86811 0.06448 0.00000 0.01538 0.01438 1.88249 A6 2.31354 -0.05213 0.00000 -0.01426 -0.01350 2.30004 A7 2.06738 0.01246 0.00000 0.00302 0.00282 2.07020 A8 2.11658 -0.00634 0.00000 -0.00162 -0.00152 2.11507 A9 2.09922 -0.00611 0.00000 -0.00140 -0.00131 2.09792 A10 2.11427 0.00013 0.00000 -0.00151 -0.00154 2.11272 A11 2.07888 -0.00024 0.00000 0.00060 0.00061 2.07950 A12 2.09003 0.00010 0.00000 0.00091 0.00093 2.09096 A13 2.11431 0.00013 0.00000 -0.00137 -0.00141 2.11290 A14 2.09008 -0.00004 0.00000 0.00071 0.00073 2.09081 A15 2.07880 -0.00009 0.00000 0.00066 0.00068 2.07948 A16 2.06743 0.01289 0.00000 0.00366 0.00346 2.07090 A17 2.11664 -0.00703 0.00000 -0.00238 -0.00228 2.11436 A18 2.09911 -0.00586 0.00000 -0.00128 -0.00118 2.09793 A19 1.91508 -0.00300 0.00000 -0.01171 -0.01203 1.90305 A20 1.91508 -0.01125 0.00000 -0.01590 -0.01626 1.89882 A21 1.88815 -0.00347 0.00000 0.01823 0.01858 1.90673 A22 1.91517 -0.01420 0.00000 -0.01320 -0.01340 1.90177 A23 1.91508 0.01657 0.00000 0.01229 0.01231 1.92739 A24 1.91508 0.01559 0.00000 0.01072 0.01061 1.92570 A25 1.91511 -0.01369 0.00000 -0.01497 -0.01551 1.89960 A26 1.91511 0.00200 0.00000 -0.00607 -0.00611 1.90900 A27 1.88802 0.00629 0.00000 0.02319 0.02355 1.91156 A28 1.91519 -0.01265 0.00000 -0.01285 -0.01294 1.90225 A29 1.91511 0.01401 0.00000 0.00894 0.00910 1.92421 A30 1.91511 0.00434 0.00000 0.00224 0.00192 1.91703 A31 1.91241 -0.12843 0.00000 -0.07136 -0.07012 1.84229 A32 2.69908 0.16515 0.00000 0.11650 0.11588 2.81496 A33 1.38050 0.04369 0.00000 0.01308 0.01234 1.39285 A34 1.65255 -0.03210 0.00000 -0.04140 -0.04169 1.61085 A35 1.32731 0.12032 0.00000 0.10290 0.10267 1.42998 A36 3.29291 -0.08474 0.00000 -0.05828 -0.05778 3.23513 A37 3.03391 0.01417 0.00000 0.01667 0.01664 3.05055 D1 -0.00021 0.00097 0.00000 0.00057 0.00063 0.00042 D2 3.14148 -0.00238 0.00000 -0.00206 -0.00216 3.13932 D3 3.14143 0.00060 0.00000 0.00067 0.00079 -3.14097 D4 -0.00006 -0.00274 0.00000 -0.00196 -0.00201 -0.00207 D5 0.00021 -0.00008 0.00000 0.00016 0.00016 0.00037 D6 -3.14138 -0.00033 0.00000 -0.00009 -0.00008 -3.14146 D7 -3.14144 0.00041 0.00000 0.00004 -0.00004 -3.14149 D8 0.00015 0.00015 0.00000 -0.00021 -0.00028 -0.00013 D9 2.08888 0.01374 0.00000 0.01627 0.01608 2.10496 D10 -2.08881 -0.01276 0.00000 -0.01740 -0.01733 -2.10614 D11 0.00003 -0.00250 0.00000 -0.00273 -0.00294 -0.00291 D12 -1.05266 0.01331 0.00000 0.01638 0.01626 -1.03640 D13 1.05283 -0.01319 0.00000 -0.01728 -0.01715 1.03568 D14 -3.14151 -0.00294 0.00000 -0.00262 -0.00276 3.13891 D15 0.00011 -0.00130 0.00000 -0.00098 -0.00106 -0.00095 D16 -3.14144 -0.00142 0.00000 -0.00106 -0.00113 3.14062 D17 3.14156 0.00305 0.00000 0.00244 0.00251 -3.13911 D18 0.00002 0.00293 0.00000 0.00235 0.00245 0.00247 D19 -2.08874 -0.00575 0.00000 -0.01005 -0.00971 -2.09845 D20 2.08888 0.01722 0.00000 0.01906 0.01928 2.10816 D21 0.00007 0.00702 0.00000 0.00597 0.00629 0.00636 D22 1.05297 -0.00967 0.00000 -0.01313 -0.01294 1.04003 D23 -1.05259 0.01330 0.00000 0.01598 0.01604 -1.03655 D24 -3.14140 0.00311 0.00000 0.00289 0.00305 -3.13835 D25 -0.00001 0.00079 0.00000 0.00069 0.00073 0.00072 D26 3.14157 0.00034 0.00000 0.00029 0.00031 -3.14130 D27 3.14153 0.00092 0.00000 0.00077 0.00080 -3.14086 D28 -0.00007 0.00047 0.00000 0.00037 0.00038 0.00031 D29 0.00001 0.00008 0.00000 0.00004 0.00006 0.00007 D30 3.14145 -0.00021 0.00000 -0.00024 -0.00025 3.14120 D31 -3.14157 0.00054 0.00000 0.00044 0.00048 -3.14110 D32 -0.00013 0.00024 0.00000 0.00017 0.00017 0.00004 D33 -0.00011 -0.00044 0.00000 -0.00047 -0.00049 -0.00061 D34 3.14148 -0.00018 0.00000 -0.00022 -0.00026 3.14122 D35 -3.14155 -0.00014 0.00000 -0.00019 -0.00019 3.14144 D36 0.00004 0.00011 0.00000 0.00006 0.00004 0.00008 D37 0.00001 0.00703 0.00000 0.00659 0.00663 0.00665 D38 -2.83288 0.01705 0.00000 0.01119 0.01148 -2.82140 D39 -3.03390 -0.00714 0.00000 -0.01008 -0.01001 -3.04391 D40 -2.08883 0.00309 0.00000 0.00269 0.00252 -2.08631 D41 1.36146 0.01311 0.00000 0.00729 0.00736 1.36883 D42 1.16044 -0.01108 0.00000 -0.01398 -0.01412 1.14632 D43 2.08886 0.00040 0.00000 0.00451 0.00449 2.09335 D44 -0.74403 0.01042 0.00000 0.00911 0.00934 -0.73469 D45 -0.94505 -0.01377 0.00000 -0.01216 -0.01215 -0.95720 D46 -0.00005 -0.00876 0.00000 -0.00783 -0.00789 -0.00795 D47 3.01063 0.03334 0.00000 0.02308 0.02381 3.03444 D48 2.08876 -0.01342 0.00000 -0.00685 -0.00693 2.08183 D49 -1.18374 0.02868 0.00000 0.02406 0.02477 -1.15897 D50 -2.08887 -0.01749 0.00000 -0.01569 -0.01599 -2.10485 D51 0.92182 0.02461 0.00000 0.01523 0.01572 0.93753 Item Value Threshold Converged? Maximum Force 0.401971 0.000450 NO RMS Force 0.064166 0.000300 NO Maximum Displacement 0.200958 0.001800 NO RMS Displacement 0.040815 0.001200 NO Predicted change in Energy=-1.606087D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.595008 -0.477461 -0.001571 2 6 0 -3.148899 -0.481197 -0.004117 3 6 0 -2.447751 0.708800 -0.001978 4 6 0 -3.169350 1.915472 0.001527 5 6 0 -4.558824 1.919602 0.003690 6 6 0 -5.287936 0.717155 0.002523 7 6 0 -5.053160 -1.890886 -0.003885 8 6 0 -2.697809 -1.893732 -0.005105 9 1 0 -1.350608 0.721782 -0.002955 10 1 0 -2.620466 2.867165 0.002968 11 1 0 -5.101914 2.874681 0.006797 12 1 0 -6.385011 0.736847 0.004620 13 1 0 -5.659114 -2.068962 0.881963 14 1 0 -2.096013 -2.070645 0.882680 15 1 0 -2.089136 -2.077651 -0.887818 16 1 0 -5.663487 -2.060596 -0.890317 17 16 0 -3.873012 -2.786906 -0.012009 18 8 0 -3.021295 -4.005280 -0.170630 19 8 0 -5.013362 -3.832569 -0.159284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446116 0.000000 3 C 2.453147 1.381197 0.000000 4 C 2.785434 2.396762 1.405977 0.000000 5 C 2.397342 2.784202 2.433660 1.389483 0.000000 6 C 1.381041 2.451851 2.840201 2.434003 1.406230 7 C 1.485826 2.369269 3.680561 4.247014 3.842427 8 C 2.367531 1.482815 2.614520 3.838285 4.243226 9 H 3.458947 2.163563 1.097220 2.175485 3.424539 10 H 3.883988 3.389811 2.165270 1.098633 2.157570 11 H 3.390263 3.882822 3.425740 2.157526 1.098696 12 H 2.163028 3.457763 3.937365 3.424857 2.175745 13 H 2.108513 3.099567 4.337068 4.780147 4.229733 14 H 3.092751 2.102694 2.937968 4.221091 4.770758 15 H 3.102488 2.110140 2.945781 4.231173 4.782486 16 H 2.106617 3.098872 4.335858 4.777576 4.226287 17 S 2.419694 2.416753 3.775106 4.754753 4.756237 18 O 3.866608 3.530322 4.751836 5.925104 6.123610 19 O 3.384766 3.838228 5.218346 6.038726 5.772403 6 7 8 9 10 6 C 0.000000 7 C 2.618595 0.000000 8 C 3.677710 2.355353 0.000000 9 H 3.937334 4.531547 2.942085 0.000000 10 H 3.426068 5.343884 4.761532 2.493039 0.000000 11 H 2.165535 4.765829 5.340190 4.325201 2.481463 12 H 1.097253 2.945994 4.529404 5.034430 4.325512 13 H 2.945104 1.087942 3.096275 5.209083 5.862709 14 H 4.328380 3.092415 1.087022 3.022850 5.042907 15 H 4.340042 3.098653 1.087884 3.027413 5.052427 16 H 2.941787 1.089524 3.099467 5.208643 5.860100 17 S 3.778976 1.481778 1.476113 4.321283 5.791167 18 O 5.241091 2.937165 2.142586 5.016415 6.886312 19 O 4.560873 1.948298 3.024012 5.846564 7.116088 11 12 13 14 15 11 H 0.000000 12 H 2.493326 0.000000 13 H 5.051336 3.028072 0.000000 14 H 5.853107 5.200817 3.563101 0.000000 15 H 5.865386 5.212713 3.984587 1.770525 0.000000 16 H 5.047489 3.024433 1.772305 3.983779 3.574393 17 S 5.793455 4.327498 2.122448 2.114527 2.110047 18 O 7.189876 5.816619 3.437349 2.389230 2.258103 19 O 6.709890 4.773662 2.147440 3.563845 3.487348 16 17 18 19 16 H 0.000000 17 S 2.122440 0.000000 18 O 3.358709 1.494998 0.000000 19 O 2.024095 1.554188 1.999572 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 0.705714 0.711342 0.016573 2 6 0 0.729635 -0.734574 0.013739 3 6 0 1.932637 -1.412791 -0.008859 4 6 0 3.125077 -0.668204 -0.030076 5 6 0 3.102628 0.721095 -0.027648 6 6 0 1.886665 1.427033 -0.003813 7 6 0 -0.715976 1.142327 0.043545 8 6 0 -0.673718 -1.212647 0.041789 9 1 0 1.966614 -2.509484 -0.010381 10 1 0 4.086939 -1.198752 -0.048415 11 1 0 4.046988 1.282386 -0.044115 12 1 0 1.885373 2.524284 -0.001846 13 1 0 -0.887308 1.744884 0.933033 14 1 0 -0.820707 -1.817595 0.932884 15 1 0 -0.864121 -1.824857 -0.837094 16 1 0 -0.915608 1.749164 -0.839042 17 16 0 -1.589196 -0.054774 0.053617 18 8 0 -2.794043 -0.929702 -0.080041 19 8 0 -2.659333 1.065310 -0.071758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9702742 0.7118678 0.5788749 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 347.0264360158 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000633 0.000018 0.000432 Ang= 0.09 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) = 0.223916819846 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 1.0065 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 0.018017839 0.038306731 0.001095717 2 6 -0.019561399 0.036911622 0.000260113 3 6 0.007303533 -0.005085782 -0.000098143 4 6 0.001319355 0.006584909 0.000044801 5 6 -0.001301117 0.006591411 0.000001227 6 6 -0.005767715 -0.004338691 -0.000043998 7 6 -0.134206669 0.202128271 0.014652606 8 6 0.149513877 0.165366234 0.011748236 9 1 -0.003857450 -0.000139155 -0.000074180 10 1 -0.001666833 -0.003368023 -0.000033834 11 1 0.001657620 -0.003256058 -0.000042476 12 1 0.003725255 -0.000441674 -0.000055943 13 1 -0.033536079 0.000756058 0.015983880 14 1 0.032839830 -0.001326915 0.016224396 15 1 0.032754423 -0.001155324 -0.017904785 16 1 -0.034081908 0.001677735 -0.018392638 17 16 -0.044533383 -0.412085700 -0.037587516 18 8 0.080338344 -0.005315003 0.007142773 19 8 -0.048957522 -0.021810645 0.007079763 ------------------------------------------------------------------- Cartesian Forces: Max 0.412085700 RMS 0.072671490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.280018299 RMS 0.042885961 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= -1.55D-01 DEPred=-1.61D-01 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2225D-01 Trust test= 9.67D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06829256 RMS(Int)= 0.01174781 Iteration 2 RMS(Cart)= 0.01157667 RMS(Int)= 0.00223252 Iteration 3 RMS(Cart)= 0.00073879 RMS(Int)= 0.00186785 Iteration 4 RMS(Cart)= 0.00000918 RMS(Int)= 0.00186781 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00186781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73276 0.02111 0.00128 0.00000 -0.00409 2.72868 R2 2.60979 0.00169 0.00290 0.00000 0.00258 2.61237 R3 2.80780 0.04505 0.10643 0.00000 0.10484 2.91265 R4 2.61008 0.00187 0.00327 0.00000 0.00296 2.61305 R5 2.80211 0.04373 0.09566 0.00000 0.09414 2.89625 R6 2.65691 0.00080 0.00403 0.00000 0.00436 2.66127 R7 2.07345 -0.00386 -0.00639 0.00000 -0.00639 2.06705 R8 2.62574 -0.00408 -0.00182 0.00000 -0.00119 2.62455 R9 2.07612 -0.00375 -0.00614 0.00000 -0.00614 2.06998 R10 2.65739 0.00097 0.00495 0.00000 0.00527 2.66266 R11 2.07623 -0.00365 -0.00587 0.00000 -0.00587 2.07037 R12 2.07351 -0.00373 -0.00618 0.00000 -0.00618 2.06733 R13 2.05591 0.03157 0.06781 0.00000 0.06781 2.12372 R14 2.05890 0.03379 0.07379 0.00000 0.07379 2.13269 R15 2.80015 0.28002 0.28196 0.00000 0.28552 3.08568 R16 2.05417 0.03165 0.06434 0.00000 0.06434 2.11851 R17 2.05580 0.03305 0.06759 0.00000 0.06759 2.12339 R18 2.78945 0.26454 0.25863 0.00000 0.26223 3.05168 R19 2.82514 0.04934 0.09006 0.00000 0.09006 2.91520 R20 2.93699 0.04992 0.12516 0.00000 0.12516 3.06215 A1 2.09900 -0.00724 -0.00489 0.00000 -0.00357 2.09542 A2 1.88167 0.04184 0.02715 0.00000 0.02143 1.90310 A3 2.30252 -0.03461 -0.02226 0.00000 -0.01786 2.28466 A4 2.10065 -0.00647 -0.00178 0.00000 -0.00051 2.10014 A5 1.88249 0.04347 0.02877 0.00000 0.02309 1.90558 A6 2.30004 -0.03701 -0.02700 0.00000 -0.02262 2.27742 A7 2.07020 0.00771 0.00565 0.00000 0.00454 2.07474 A8 2.11507 -0.00395 -0.00304 0.00000 -0.00248 2.11259 A9 2.09792 -0.00376 -0.00261 0.00000 -0.00205 2.09586 A10 2.11272 -0.00107 -0.00309 0.00000 -0.00326 2.10946 A11 2.07950 0.00029 0.00123 0.00000 0.00131 2.08081 A12 2.09096 0.00078 0.00186 0.00000 0.00195 2.09291 A13 2.11290 -0.00104 -0.00282 0.00000 -0.00300 2.10991 A14 2.09081 0.00069 0.00146 0.00000 0.00155 2.09236 A15 2.07948 0.00034 0.00136 0.00000 0.00145 2.08092 A16 2.07090 0.00810 0.00692 0.00000 0.00580 2.07670 A17 2.11436 -0.00444 -0.00456 0.00000 -0.00399 2.11037 A18 2.09793 -0.00366 -0.00237 0.00000 -0.00181 2.09612 A19 1.90305 -0.00320 -0.02406 0.00000 -0.02605 1.87701 A20 1.89882 -0.00738 -0.03253 0.00000 -0.03436 1.86446 A21 1.90673 0.00210 0.03717 0.00000 0.03889 1.94562 A22 1.90177 -0.01103 -0.02679 0.00000 -0.02803 1.87374 A23 1.92739 0.01060 0.02461 0.00000 0.02483 1.95222 A24 1.92570 0.00850 0.02123 0.00000 0.02067 1.94636 A25 1.89960 -0.00961 -0.03102 0.00000 -0.03403 1.86557 A26 1.90900 0.00052 -0.01221 0.00000 -0.01244 1.89656 A27 1.91156 0.00571 0.04709 0.00000 0.04887 1.96043 A28 1.90225 -0.01059 -0.02589 0.00000 -0.02645 1.87580 A29 1.92421 0.01027 0.01821 0.00000 0.01925 1.94346 A30 1.91703 0.00347 0.00384 0.00000 0.00203 1.91906 A31 1.84229 -0.09318 -0.14024 0.00000 -0.13259 1.70970 A32 2.81496 0.10332 0.23176 0.00000 0.22805 3.04301 A33 1.39285 0.04805 0.02469 0.00000 0.02000 1.41284 A34 1.61085 -0.00626 -0.08339 0.00000 -0.08544 1.52541 A35 1.42998 0.05381 0.20534 0.00000 0.20361 1.63358 A36 3.23513 -0.04513 -0.11555 0.00000 -0.11259 3.12254 A37 3.05055 0.00974 0.03328 0.00000 0.03327 3.08382 D1 0.00042 0.00072 0.00127 0.00000 0.00162 0.00204 D2 3.13932 -0.00181 -0.00433 0.00000 -0.00491 3.13441 D3 -3.14097 0.00087 0.00158 0.00000 0.00239 -3.13858 D4 -0.00207 -0.00166 -0.00401 0.00000 -0.00413 -0.00620 D5 0.00037 -0.00001 0.00031 0.00000 0.00028 0.00065 D6 -3.14146 -0.00011 -0.00016 0.00000 -0.00008 -3.14154 D7 -3.14149 -0.00018 -0.00009 0.00000 -0.00068 3.14102 D8 -0.00013 -0.00028 -0.00056 0.00000 -0.00104 -0.00117 D9 2.10496 0.00957 0.03216 0.00000 0.03079 2.13575 D10 -2.10614 -0.00985 -0.03466 0.00000 -0.03431 -2.14046 D11 -0.00291 -0.00271 -0.00589 0.00000 -0.00724 -0.01015 D12 -1.03640 0.00973 0.03252 0.00000 0.03167 -1.00473 D13 1.03568 -0.00969 -0.03430 0.00000 -0.03343 1.00226 D14 3.13891 -0.00255 -0.00553 0.00000 -0.00635 3.13256 D15 -0.00095 -0.00101 -0.00212 0.00000 -0.00257 -0.00352 D16 3.14062 -0.00101 -0.00225 0.00000 -0.00260 3.13802 D17 -3.13911 0.00205 0.00503 0.00000 0.00544 -3.13367 D18 0.00247 0.00205 0.00489 0.00000 0.00541 0.00787 D19 -2.09845 -0.00470 -0.01941 0.00000 -0.01728 -2.11573 D20 2.10816 0.01349 0.03856 0.00000 0.03978 2.14794 D21 0.00636 0.00540 0.01258 0.00000 0.01442 0.02078 D22 1.04003 -0.00754 -0.02588 0.00000 -0.02462 1.01540 D23 -1.03655 0.01066 0.03208 0.00000 0.03243 -1.00411 D24 -3.13835 0.00257 0.00611 0.00000 0.00707 -3.13127 D25 0.00072 0.00062 0.00145 0.00000 0.00168 0.00240 D26 -3.14130 0.00030 0.00062 0.00000 0.00076 -3.14054 D27 -3.14086 0.00062 0.00159 0.00000 0.00172 -3.13914 D28 0.00031 0.00030 0.00076 0.00000 0.00080 0.00111 D29 0.00007 0.00009 0.00011 0.00000 0.00021 0.00027 D30 3.14120 -0.00019 -0.00050 0.00000 -0.00060 3.14060 D31 -3.14110 0.00041 0.00095 0.00000 0.00114 -3.13996 D32 0.00004 0.00013 0.00034 0.00000 0.00033 0.00036 D33 -0.00061 -0.00039 -0.00099 0.00000 -0.00118 -0.00179 D34 3.14122 -0.00029 -0.00053 0.00000 -0.00082 3.14039 D35 3.14144 -0.00011 -0.00038 0.00000 -0.00038 3.14106 D36 0.00008 -0.00001 0.00008 0.00000 -0.00002 0.00006 D37 0.00665 0.00535 0.01326 0.00000 0.01365 0.02029 D38 -2.82140 0.00895 0.02295 0.00000 0.02370 -2.79770 D39 -3.04391 -0.00439 -0.02002 0.00000 -0.01962 -3.06353 D40 -2.08631 0.00143 0.00504 0.00000 0.00433 -2.08199 D41 1.36883 0.00503 0.01472 0.00000 0.01437 1.38320 D42 1.14632 -0.00831 -0.02825 0.00000 -0.02895 1.11737 D43 2.09335 0.00279 0.00899 0.00000 0.00924 2.10259 D44 -0.73469 0.00639 0.01868 0.00000 0.01928 -0.71541 D45 -0.95720 -0.00695 -0.02429 0.00000 -0.02404 -0.98123 D46 -0.00795 -0.00631 -0.01578 0.00000 -0.01624 -0.02419 D47 3.03444 0.02296 0.04762 0.00000 0.05163 3.08607 D48 2.08183 -0.00822 -0.01386 0.00000 -0.01424 2.06759 D49 -1.15897 0.02105 0.04955 0.00000 0.05363 -1.10534 D50 -2.10485 -0.01265 -0.03197 0.00000 -0.03364 -2.13849 D51 0.93753 0.01662 0.03144 0.00000 0.03423 0.97177 Item Value Threshold Converged? Maximum Force 0.280018 0.000450 NO RMS Force 0.042886 0.000300 NO Maximum Displacement 0.384205 0.001800 NO RMS Displacement 0.078481 0.001200 NO Predicted change in Energy=-1.089115D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.602350 -0.445478 -0.005491 2 6 0 -3.158461 -0.456275 -0.013700 3 6 0 -2.451254 0.731937 -0.006514 4 6 0 -3.163174 1.946970 0.004550 5 6 0 -4.551958 1.958974 0.011103 6 6 0 -5.285759 0.756121 0.007191 7 6 0 -5.116081 -1.898636 -0.011859 8 6 0 -2.665733 -1.907540 -0.016749 9 1 0 -1.357433 0.737343 -0.009257 10 1 0 -2.608677 2.891628 0.009274 11 1 0 -5.089548 2.913556 0.020639 12 1 0 -6.379447 0.780647 0.013581 13 1 0 -5.764761 -2.032615 0.896022 14 1 0 -2.029290 -2.037329 0.896972 15 1 0 -2.005184 -2.061158 -0.912667 16 1 0 -5.779400 -2.006658 -0.918509 17 16 0 -3.882911 -2.968544 -0.041051 18 8 0 -2.817982 -4.081915 -0.119312 19 8 0 -5.122753 -4.005408 -0.157127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443953 0.000000 3 C 2.452249 1.382766 0.000000 4 C 2.791978 2.403320 1.408283 0.000000 5 C 2.405037 2.788526 2.432876 1.388851 0.000000 6 C 1.382407 2.448619 2.834641 2.433823 1.409019 7 C 1.541306 2.431601 3.744495 4.313096 3.898706 8 C 2.426569 1.532632 2.648197 3.886535 4.302156 9 H 3.453776 2.160659 1.093838 2.173497 3.420202 10 H 3.887317 3.392823 2.165478 1.095385 2.155502 11 H 3.394282 3.884075 3.423565 2.155333 1.095592 12 H 2.159125 3.450431 3.928546 3.421228 2.174437 13 H 2.164007 3.178874 4.408701 4.837362 4.264593 14 H 3.157383 2.145712 2.943327 4.237541 4.808228 15 H 3.190401 2.171137 2.970096 4.271688 4.847769 16 H 2.157853 3.176742 4.405473 4.829891 4.254060 17 S 2.623875 2.614780 3.967921 4.968137 4.973005 18 O 4.052234 3.643123 4.829118 6.040030 6.286177 19 O 3.600959 4.058985 5.440774 6.268723 5.993993 6 7 8 9 10 6 C 0.000000 7 C 2.660242 0.000000 8 C 3.736335 2.450368 0.000000 9 H 3.928405 4.590841 2.950782 0.000000 10 H 3.424495 5.406861 4.799578 2.491364 0.000000 11 H 2.166381 4.812374 5.396225 4.320356 2.480995 12 H 1.093982 2.962313 4.584642 5.022253 4.321454 13 H 2.965891 1.123826 3.233074 5.283629 5.915687 14 H 4.381742 3.220790 1.121067 2.995238 5.041658 15 H 4.421014 3.242768 1.123651 3.011202 5.073880 16 H 2.955258 1.128572 3.243133 5.282998 5.908255 17 S 3.980382 1.632870 1.614881 4.484714 5.997318 18 O 5.432542 3.171673 2.182110 5.036920 6.977868 19 O 4.767151 2.111785 3.233836 6.057490 7.342845 11 12 13 14 15 11 H 0.000000 12 H 2.492626 0.000000 13 H 5.068216 3.011808 0.000000 14 H 5.885949 5.257874 3.735474 0.000000 15 H 5.927237 5.297921 4.172120 1.809957 0.000000 16 H 5.056323 2.999653 1.814776 4.166562 3.774613 17 S 6.004905 4.504677 2.301180 2.276612 2.260292 18 O 7.356372 6.028782 3.730153 2.415616 2.318084 19 O 6.921326 4.951237 2.326631 3.814967 3.751024 16 17 18 19 16 H 0.000000 17 S 2.300397 0.000000 18 O 3.703431 1.542658 0.000000 19 O 2.237384 1.620421 2.306350 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 0.781773 0.720425 0.014720 2 6 0 0.792230 -0.723455 0.004664 3 6 0 1.990710 -1.412941 -0.012538 4 6 0 3.195034 -0.683063 -0.024363 5 6 0 3.186568 0.705737 -0.016064 6 6 0 1.973122 1.421593 0.004736 7 6 0 -0.678687 1.212519 0.037676 8 6 0 -0.651348 -1.237683 0.029462 9 1 0 2.012282 -2.506557 -0.016949 10 1 0 4.147721 -1.223472 -0.039016 11 1 0 4.133075 1.257437 -0.024541 12 1 0 1.981548 2.515517 0.012206 13 1 0 -0.804367 1.858106 0.948943 14 1 0 -0.753665 -1.877022 0.944650 15 1 0 -0.812765 -1.899422 -0.864203 16 1 0 -0.814367 1.875190 -0.865725 17 16 0 -1.730558 -0.036373 0.027776 18 8 0 -2.829339 -1.117635 -0.030086 19 8 0 -2.787778 1.188060 -0.066107 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7405757 0.6646645 0.5388868 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 339.4602065902 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000511 0.000005 -0.000030 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) = 0.822132645363E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0024 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 0.017711301 -0.017695670 0.000551155 2 6 -0.019190701 -0.014426252 -0.000117925 3 6 0.004614483 -0.006881904 -0.000256551 4 6 0.001626204 0.002980449 0.000076581 5 6 -0.001925279 0.002606288 0.000070089 6 6 -0.004360036 -0.006331571 -0.000134602 7 6 -0.043390342 0.121950150 0.006194540 8 6 0.057030050 0.110953780 0.004256304 9 1 -0.002481543 -0.000045896 -0.000075804 10 1 -0.000963843 -0.002385841 -0.000049830 11 1 0.000911895 -0.002480734 -0.000054875 12 1 0.002420060 -0.000061385 -0.000015688 13 1 -0.006984195 -0.000734956 -0.006506013 14 1 0.009496161 -0.000853406 -0.003976742 15 1 0.009342881 0.001786343 0.004176301 16 1 -0.006276300 -0.001327908 0.006862489 17 16 -0.049326395 -0.240167187 -0.023631045 18 8 -0.029143227 0.024892029 0.006234762 19 8 0.060888824 0.028223671 0.006396854 ------------------------------------------------------------------- Cartesian Forces: Max 0.240167187 RMS 0.042067691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113618832 RMS 0.018494603 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01637 0.01656 0.01945 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04009 Eigenvalues --- 0.05123 0.05577 0.05618 0.06732 0.08137 Eigenvalues --- 0.08316 0.10499 0.11306 0.11490 0.11634 Eigenvalues --- 0.15833 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22557 0.23440 0.24084 0.24651 Eigenvalues --- 0.26555 0.33643 0.33654 0.33794 0.33804 Eigenvalues --- 0.34655 0.35012 0.37216 0.37230 0.37230 Eigenvalues --- 0.37234 0.40894 0.41991 0.43703 0.46221 Eigenvalues --- 0.47667 0.48708 0.61799 0.74245 0.89785 Eigenvalues --- 1.11459 RFO step: Lambda=-5.42981668D-02 EMin= 1.63724681D-02 Quartic linear search produced a step of 0.45982. Iteration 1 RMS(Cart)= 0.00576151 RMS(Int)= 0.04156827 Iteration 2 RMS(Cart)= 0.00032267 RMS(Int)= 0.04131766 Iteration 3 RMS(Cart)= 0.00031667 RMS(Int)= 0.04107167 Iteration 4 RMS(Cart)= 0.00031085 RMS(Int)= 0.04083017 Iteration 5 RMS(Cart)= 0.00030520 RMS(Int)= 0.04059302 Iteration 6 RMS(Cart)= 0.00029972 RMS(Int)= 0.04036008 Iteration 7 RMS(Cart)= 0.00029441 RMS(Int)= 0.04013125 Iteration 8 RMS(Cart)= 0.00028925 RMS(Int)= 0.03990639 Iteration 9 RMS(Cart)= 0.00028425 RMS(Int)= 0.03968540 Iteration 10 RMS(Cart)= 0.00027938 RMS(Int)= 0.03946815 Iteration 11 RMS(Cart)= 0.00027465 RMS(Int)= 0.03925456 Iteration 12 RMS(Cart)= 0.00027006 RMS(Int)= 0.03904451 Iteration 13 RMS(Cart)= 0.00026559 RMS(Int)= 0.03883791 Iteration 14 RMS(Cart)= 0.00026125 RMS(Int)= 0.03863466 Iteration 15 RMS(Cart)= 0.00025702 RMS(Int)= 0.03843468 Iteration 16 RMS(Cart)= 0.00025291 RMS(Int)= 0.03823787 Iteration 17 RMS(Cart)= 0.00024890 RMS(Int)= 0.03804416 Iteration 18 RMS(Cart)= 0.00024500 RMS(Int)= 0.03785346 Iteration 19 RMS(Cart)= 0.00024120 RMS(Int)= 0.03766570 Iteration 20 RMS(Cart)= 0.00023750 RMS(Int)= 0.03748080 Iteration 21 RMS(Cart)= 0.00023389 RMS(Int)= 0.03729868 Iteration 22 RMS(Cart)= 0.00023037 RMS(Int)= 0.03711929 Iteration 23 RMS(Cart)= 0.00022695 RMS(Int)= 0.03694254 Iteration 24 RMS(Cart)= 0.00022360 RMS(Int)= 0.03676838 Iteration 25 RMS(Cart)= 0.00022034 RMS(Int)= 0.03659675 Iteration 26 RMS(Cart)= 0.00021715 RMS(Int)= 0.03642758 Iteration 27 RMS(Cart)= 0.00021404 RMS(Int)= 0.03626081 Iteration 28 RMS(Cart)= 0.00021101 RMS(Int)= 0.03609639 Iteration 29 RMS(Cart)= 0.00020805 RMS(Int)= 0.03593427 Iteration 30 RMS(Cart)= 0.00020515 RMS(Int)= 0.03577438 Iteration 31 RMS(Cart)= 0.00020233 RMS(Int)= 0.03561669 Iteration 32 RMS(Cart)= 0.00019956 RMS(Int)= 0.03546113 Iteration 33 RMS(Cart)= 0.00019686 RMS(Int)= 0.03530767 Iteration 34 RMS(Cart)= 0.00019422 RMS(Int)= 0.03515624 New curvilinear step failed, DQL= 5.42D+00 SP=-3.74D-03. ITry= 1 IFail=1 DXMaxC= 7.79D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00551787 RMS(Int)= 0.03906162 Iteration 2 RMS(Cart)= 0.00025462 RMS(Int)= 0.03886364 Iteration 3 RMS(Cart)= 0.00025058 RMS(Int)= 0.03866879 Iteration 4 RMS(Cart)= 0.00024663 RMS(Int)= 0.03847697 Iteration 5 RMS(Cart)= 0.00024279 RMS(Int)= 0.03828812 Iteration 6 RMS(Cart)= 0.00023905 RMS(Int)= 0.03810215 Iteration 7 RMS(Cart)= 0.00023541 RMS(Int)= 0.03791900 Iteration 8 RMS(Cart)= 0.00023186 RMS(Int)= 0.03773860 Iteration 9 RMS(Cart)= 0.00022839 RMS(Int)= 0.03756086 Iteration 10 RMS(Cart)= 0.00022501 RMS(Int)= 0.03738574 Iteration 11 RMS(Cart)= 0.00022172 RMS(Int)= 0.03721316 Iteration 12 RMS(Cart)= 0.00021850 RMS(Int)= 0.03704307 Iteration 13 RMS(Cart)= 0.00021536 RMS(Int)= 0.03687541 Iteration 14 RMS(Cart)= 0.00021230 RMS(Int)= 0.03671011 Iteration 15 RMS(Cart)= 0.00020931 RMS(Int)= 0.03654712 Iteration 16 RMS(Cart)= 0.00020639 RMS(Int)= 0.03638640 Iteration 17 RMS(Cart)= 0.00020353 RMS(Int)= 0.03622788 Iteration 18 RMS(Cart)= 0.00020074 RMS(Int)= 0.03607152 Iteration 19 RMS(Cart)= 0.00019802 RMS(Int)= 0.03591727 Iteration 20 RMS(Cart)= 0.00019535 RMS(Int)= 0.03576508 Iteration 21 RMS(Cart)= 0.00019275 RMS(Int)= 0.03561490 Iteration 22 RMS(Cart)= 0.00019020 RMS(Int)= 0.03546669 Iteration 23 RMS(Cart)= 0.00018771 RMS(Int)= 0.03532042 Iteration 24 RMS(Cart)= 0.00018527 RMS(Int)= 0.03517603 Iteration 25 RMS(Cart)= 0.00018288 RMS(Int)= 0.03503349 Iteration 26 RMS(Cart)= 0.00018055 RMS(Int)= 0.03489275 Iteration 27 RMS(Cart)= 0.00017826 RMS(Int)= 0.03475379 Iteration 28 RMS(Cart)= 0.00017603 RMS(Int)= 0.03461655 Iteration 29 RMS(Cart)= 0.00017384 RMS(Int)= 0.03448102 Iteration 30 RMS(Cart)= 0.00017169 RMS(Int)= 0.03434714 Iteration 31 RMS(Cart)= 0.00016959 RMS(Int)= 0.03421490 Iteration 32 RMS(Cart)= 0.00016753 RMS(Int)= 0.03408425 Iteration 33 RMS(Cart)= 0.00016551 RMS(Int)= 0.03395516 Iteration 34 RMS(Cart)= 0.00016353 RMS(Int)= 0.03382760 New curvilinear step failed, DQL= 5.42D+00 SP=-4.84D-03. ITry= 2 IFail=1 DXMaxC= 6.85D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00524899 RMS(Int)= 0.03667446 Iteration 2 RMS(Cart)= 0.00019718 RMS(Int)= 0.03652099 Iteration 3 RMS(Cart)= 0.00019453 RMS(Int)= 0.03636956 Iteration 4 RMS(Cart)= 0.00019195 RMS(Int)= 0.03622013 Iteration 5 RMS(Cart)= 0.00018942 RMS(Int)= 0.03607266 Iteration 6 RMS(Cart)= 0.00018694 RMS(Int)= 0.03592710 Iteration 7 RMS(Cart)= 0.00018452 RMS(Int)= 0.03578341 Iteration 8 RMS(Cart)= 0.00018215 RMS(Int)= 0.03564155 Iteration 9 RMS(Cart)= 0.00017983 RMS(Int)= 0.03550149 Iteration 10 RMS(Cart)= 0.00017756 RMS(Int)= 0.03536319 Iteration 11 RMS(Cart)= 0.00017534 RMS(Int)= 0.03522660 Iteration 12 RMS(Cart)= 0.00017316 RMS(Int)= 0.03509169 Iteration 13 RMS(Cart)= 0.00017103 RMS(Int)= 0.03495844 Iteration 14 RMS(Cart)= 0.00016894 RMS(Int)= 0.03482680 Iteration 15 RMS(Cart)= 0.00016689 RMS(Int)= 0.03469675 Iteration 16 RMS(Cart)= 0.00016489 RMS(Int)= 0.03456825 Iteration 17 RMS(Cart)= 0.00016292 RMS(Int)= 0.03444127 Iteration 18 RMS(Cart)= 0.00016100 RMS(Int)= 0.03431578 Iteration 19 RMS(Cart)= 0.00015911 RMS(Int)= 0.03419175 Iteration 20 RMS(Cart)= 0.00015726 RMS(Int)= 0.03406916 Iteration 21 RMS(Cart)= 0.00015544 RMS(Int)= 0.03394798 Iteration 22 RMS(Cart)= 0.00015366 RMS(Int)= 0.03382817 Iteration 23 RMS(Cart)= 0.00015191 RMS(Int)= 0.03370972 Iteration 24 RMS(Cart)= 0.00015019 RMS(Int)= 0.03359260 Iteration 25 RMS(Cart)= 0.00014851 RMS(Int)= 0.03347678 New curvilinear step failed, DQL= 5.42D+00 SP=-3.64D-03. ITry= 3 IFail=1 DXMaxC= 5.25D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00492565 RMS(Int)= 0.03444707 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.03444553 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.03444401 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.03444249 Iteration 5 RMS(Cart)= 0.00000194 RMS(Int)= 0.03444097 Iteration 6 RMS(Cart)= 0.00000193 RMS(Int)= 0.03443947 Iteration 7 RMS(Cart)= 0.00000192 RMS(Int)= 0.03443797 Iteration 8 RMS(Cart)= 0.00000192 RMS(Int)= 0.03443648 Iteration 9 RMS(Cart)= 0.00000191 RMS(Int)= 0.03443499 Iteration 10 RMS(Cart)= 0.00000190 RMS(Int)= 0.03443351 Iteration 11 RMS(Cart)= 0.00000189 RMS(Int)= 0.03443204 Iteration 12 RMS(Cart)= 0.00000188 RMS(Int)= 0.03443058 Iteration 13 RMS(Cart)= 0.00000187 RMS(Int)= 0.03442912 Iteration 14 RMS(Cart)= 0.00000186 RMS(Int)= 0.03442767 Iteration 15 RMS(Cart)= 0.00000185 RMS(Int)= 0.03442622 Iteration 16 RMS(Cart)= 0.00000185 RMS(Int)= 0.03442479 Iteration 17 RMS(Cart)= 0.00000184 RMS(Int)= 0.03442335 Iteration 18 RMS(Cart)= 0.00000183 RMS(Int)= 0.03442193 Iteration 19 RMS(Cart)= 0.00000182 RMS(Int)= 0.03442051 Iteration 20 RMS(Cart)= 0.00000181 RMS(Int)= 0.03441910 Iteration 21 RMS(Cart)= 0.00000180 RMS(Int)= 0.03441769 Iteration 22 RMS(Cart)= 0.00000180 RMS(Int)= 0.03441629 Iteration 23 RMS(Cart)= 0.00000179 RMS(Int)= 0.03441490 Iteration 24 RMS(Cart)= 0.00000178 RMS(Int)= 0.03441352 Iteration 25 RMS(Cart)= 0.00000177 RMS(Int)= 0.03441213 Iteration 26 RMS(Cart)= 0.00000176 RMS(Int)= 0.03441076 Iteration 27 RMS(Cart)= 0.00000176 RMS(Int)= 0.03440939 Iteration 28 RMS(Cart)= 0.00000175 RMS(Int)= 0.03440803 Iteration 29 RMS(Cart)= 0.00000174 RMS(Int)= 0.03440668 Iteration 30 RMS(Cart)= 0.00000173 RMS(Int)= 0.03440533 Iteration 31 RMS(Cart)= 0.00000172 RMS(Int)= 0.03440399 Iteration 32 RMS(Cart)= 0.00000172 RMS(Int)= 0.03440265 Iteration 33 RMS(Cart)= 0.00000171 RMS(Int)= 0.03440132 Iteration 34 RMS(Cart)= 0.00000170 RMS(Int)= 0.03439999 Iteration 35 RMS(Cart)= 0.00000169 RMS(Int)= 0.03439868 Iteration 36 RMS(Cart)= 0.00000168 RMS(Int)= 0.03439736 Iteration 37 RMS(Cart)= 0.00000168 RMS(Int)= 0.03439606 Iteration 38 RMS(Cart)= 0.00000167 RMS(Int)= 0.03439476 Iteration 39 RMS(Cart)= 0.00000166 RMS(Int)= 0.03439346 Iteration 40 RMS(Cart)= 0.00000165 RMS(Int)= 0.03439217 Iteration 41 RMS(Cart)= 0.00000165 RMS(Int)= 0.03439089 Iteration 42 RMS(Cart)= 0.00000164 RMS(Int)= 0.03438961 Iteration 43 RMS(Cart)= 0.00000163 RMS(Int)= 0.03438834 Iteration 44 RMS(Cart)= 0.00000162 RMS(Int)= 0.03438708 Iteration 45 RMS(Cart)= 0.00000162 RMS(Int)= 0.03438582 Iteration 46 RMS(Cart)= 0.00000161 RMS(Int)= 0.03438457 Iteration 47 RMS(Cart)= 0.00000160 RMS(Int)= 0.03438332 Iteration 48 RMS(Cart)= 0.00000159 RMS(Int)= 0.03438208 Iteration 49 RMS(Cart)= 0.00000159 RMS(Int)= 0.03438084 Iteration 50 RMS(Cart)= 0.00000158 RMS(Int)= 0.03437961 Iteration 51 RMS(Cart)= 0.00000157 RMS(Int)= 0.03437838 Iteration 52 RMS(Cart)= 0.00000157 RMS(Int)= 0.03437716 Iteration 53 RMS(Cart)= 0.00000156 RMS(Int)= 0.03437595 Iteration 54 RMS(Cart)= 0.00000155 RMS(Int)= 0.03437474 Iteration 55 RMS(Cart)= 0.00000154 RMS(Int)= 0.03437354 Iteration 56 RMS(Cart)= 0.00000154 RMS(Int)= 0.03437234 Iteration 57 RMS(Cart)= 0.00000153 RMS(Int)= 0.03437115 Iteration 58 RMS(Cart)= 0.00000152 RMS(Int)= 0.03436996 Iteration 59 RMS(Cart)= 0.00000152 RMS(Int)= 0.03436878 Iteration 60 RMS(Cart)= 0.00000151 RMS(Int)= 0.03436760 Iteration 61 RMS(Cart)= 0.00000150 RMS(Int)= 0.03436643 Iteration 62 RMS(Cart)= 0.00000150 RMS(Int)= 0.03436526 Iteration 63 RMS(Cart)= 0.00000149 RMS(Int)= 0.03436410 Iteration 64 RMS(Cart)= 0.00000148 RMS(Int)= 0.03436295 Iteration 65 RMS(Cart)= 0.00000148 RMS(Int)= 0.03436180 Iteration 66 RMS(Cart)= 0.00000147 RMS(Int)= 0.03436065 Iteration 67 RMS(Cart)= 0.00000146 RMS(Int)= 0.03435952 Iteration 68 RMS(Cart)= 0.00000146 RMS(Int)= 0.03435838 Iteration 69 RMS(Cart)= 0.00000145 RMS(Int)= 0.03435725 Iteration 70 RMS(Cart)= 0.00000144 RMS(Int)= 0.03435613 Iteration 71 RMS(Cart)= 0.00000144 RMS(Int)= 0.03435501 Iteration 72 RMS(Cart)= 0.00000143 RMS(Int)= 0.03435390 Iteration 73 RMS(Cart)= 0.00000142 RMS(Int)= 0.03435279 Iteration 74 RMS(Cart)= 0.00000142 RMS(Int)= 0.03435168 Iteration 75 RMS(Cart)= 0.00000141 RMS(Int)= 0.03435059 Iteration 76 RMS(Cart)= 0.00000140 RMS(Int)= 0.03434949 Iteration 77 RMS(Cart)= 0.00000140 RMS(Int)= 0.03434840 Iteration 78 RMS(Cart)= 0.00000139 RMS(Int)= 0.03434732 Iteration 79 RMS(Cart)= 0.00000138 RMS(Int)= 0.03434624 Iteration 80 RMS(Cart)= 0.00000138 RMS(Int)= 0.03434517 Iteration 81 RMS(Cart)= 0.00000137 RMS(Int)= 0.03434410 Iteration 82 RMS(Cart)= 0.00000137 RMS(Int)= 0.03434303 Iteration 83 RMS(Cart)= 0.00000136 RMS(Int)= 0.03434197 Iteration 84 RMS(Cart)= 0.00000135 RMS(Int)= 0.03434092 Iteration 85 RMS(Cart)= 0.00000135 RMS(Int)= 0.03433987 Iteration 86 RMS(Cart)= 0.00000134 RMS(Int)= 0.03433882 Iteration 87 RMS(Cart)= 0.00000134 RMS(Int)= 0.03433778 Iteration 88 RMS(Cart)= 0.00000133 RMS(Int)= 0.03433675 Iteration 89 RMS(Cart)= 0.00000132 RMS(Int)= 0.03433572 Iteration 90 RMS(Cart)= 0.00000132 RMS(Int)= 0.03433469 Iteration 91 RMS(Cart)= 0.00000131 RMS(Int)= 0.03433367 Iteration 92 RMS(Cart)= 0.00000131 RMS(Int)= 0.03433265 Iteration 93 RMS(Cart)= 0.00000130 RMS(Int)= 0.03433164 Iteration 94 RMS(Cart)= 0.00000129 RMS(Int)= 0.03433063 Iteration 95 RMS(Cart)= 0.00000129 RMS(Int)= 0.03432963 Iteration 96 RMS(Cart)= 0.00000128 RMS(Int)= 0.03432863 Iteration 97 RMS(Cart)= 0.00000128 RMS(Int)= 0.03432764 Iteration 98 RMS(Cart)= 0.00000127 RMS(Int)= 0.03432665 Iteration 99 RMS(Cart)= 0.00000126 RMS(Int)= 0.03432566 Iteration100 RMS(Cart)= 0.00000126 RMS(Int)= 0.03432468 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.85D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00462271 RMS(Int)= 0.03235383 New curvilinear step failed, DQL= 5.43D+00 SP=-5.63D-04. ITry= 5 IFail=1 DXMaxC= 2.58D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00434442 RMS(Int)= 0.03042244 New curvilinear step failed, DQL= 5.43D+00 SP=-8.58D-04. ITry= 6 IFail=1 DXMaxC= 2.40D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00409583 RMS(Int)= 0.02868564 Iteration 2 RMS(Cart)= 0.00004555 RMS(Int)= 0.02865011 Iteration 3 RMS(Cart)= 0.00004529 RMS(Int)= 0.02861479 Iteration 4 RMS(Cart)= 0.00004504 RMS(Int)= 0.02857966 Iteration 5 RMS(Cart)= 0.00004479 RMS(Int)= 0.02854473 Iteration 6 RMS(Cart)= 0.00004454 RMS(Int)= 0.02850999 Iteration 7 RMS(Cart)= 0.00004429 RMS(Int)= 0.02847544 Iteration 8 RMS(Cart)= 0.00004405 RMS(Int)= 0.02844108 Iteration 9 RMS(Cart)= 0.00004380 RMS(Int)= 0.02840691 Iteration 10 RMS(Cart)= 0.00004356 RMS(Int)= 0.02837293 Iteration 11 RMS(Cart)= 0.00004332 RMS(Int)= 0.02833913 Iteration 12 RMS(Cart)= 0.00004309 RMS(Int)= 0.02830552 Iteration 13 RMS(Cart)= 0.00004285 RMS(Int)= 0.02827209 Iteration 14 RMS(Cart)= 0.00004262 RMS(Int)= 0.02823884 Iteration 15 RMS(Cart)= 0.00004239 RMS(Int)= 0.02820577 Iteration 16 RMS(Cart)= 0.00004216 RMS(Int)= 0.02817287 Iteration 17 RMS(Cart)= 0.00004194 RMS(Int)= 0.02814015 Iteration 18 RMS(Cart)= 0.00004171 RMS(Int)= 0.02810761 Iteration 19 RMS(Cart)= 0.00004149 RMS(Int)= 0.02807524 Iteration 20 RMS(Cart)= 0.00004127 RMS(Int)= 0.02804304 Iteration 21 RMS(Cart)= 0.00004105 RMS(Int)= 0.02801100 Iteration 22 RMS(Cart)= 0.00004083 RMS(Int)= 0.02797914 Iteration 23 RMS(Cart)= 0.00004062 RMS(Int)= 0.02794745 Iteration 24 RMS(Cart)= 0.00004040 RMS(Int)= 0.02791592 Iteration 25 RMS(Cart)= 0.00004019 RMS(Int)= 0.02788455 Iteration 26 RMS(Cart)= 0.00003998 RMS(Int)= 0.02785335 Iteration 27 RMS(Cart)= 0.00003977 RMS(Int)= 0.02782231 Iteration 28 RMS(Cart)= 0.00003957 RMS(Int)= 0.02779143 Iteration 29 RMS(Cart)= 0.00003936 RMS(Int)= 0.02776071 Iteration 30 RMS(Cart)= 0.00003916 RMS(Int)= 0.02773015 Iteration 31 RMS(Cart)= 0.00003896 RMS(Int)= 0.02769974 Iteration 32 RMS(Cart)= 0.00003876 RMS(Int)= 0.02766949 Iteration 33 RMS(Cart)= 0.00003856 RMS(Int)= 0.02763940 Iteration 34 RMS(Cart)= 0.00003836 RMS(Int)= 0.02760945 Iteration 35 RMS(Cart)= 0.00003817 RMS(Int)= 0.02757966 Iteration 36 RMS(Cart)= 0.00003797 RMS(Int)= 0.02755002 Iteration 37 RMS(Cart)= 0.00003778 RMS(Int)= 0.02752052 Iteration 38 RMS(Cart)= 0.00003759 RMS(Int)= 0.02749118 Iteration 39 RMS(Cart)= 0.00003740 RMS(Int)= 0.02746198 Iteration 40 RMS(Cart)= 0.00003722 RMS(Int)= 0.02743293 Iteration 41 RMS(Cart)= 0.00003703 RMS(Int)= 0.02740402 Iteration 42 RMS(Cart)= 0.00003685 RMS(Int)= 0.02737525 Iteration 43 RMS(Cart)= 0.00003666 RMS(Int)= 0.02734663 Iteration 44 RMS(Cart)= 0.00003648 RMS(Int)= 0.02731815 Iteration 45 RMS(Cart)= 0.00003630 RMS(Int)= 0.02728981 Iteration 46 RMS(Cart)= 0.00003612 RMS(Int)= 0.02726161 Iteration 47 RMS(Cart)= 0.00003595 RMS(Int)= 0.02723354 Iteration 48 RMS(Cart)= 0.00003577 RMS(Int)= 0.02720561 Iteration 49 RMS(Cart)= 0.00003560 RMS(Int)= 0.02717782 Iteration 50 RMS(Cart)= 0.00003542 RMS(Int)= 0.02715016 Iteration 51 RMS(Cart)= 0.00003525 RMS(Int)= 0.02712264 Iteration 52 RMS(Cart)= 0.00003508 RMS(Int)= 0.02709525 Iteration 53 RMS(Cart)= 0.00003491 RMS(Int)= 0.02706799 Iteration 54 RMS(Cart)= 0.00003474 RMS(Int)= 0.02704086 Iteration 55 RMS(Cart)= 0.00003458 RMS(Int)= 0.02701386 Iteration 56 RMS(Cart)= 0.00003441 RMS(Int)= 0.02698699 Iteration 57 RMS(Cart)= 0.00003425 RMS(Int)= 0.02696024 Iteration 58 RMS(Cart)= 0.00003408 RMS(Int)= 0.02693363 Iteration 59 RMS(Cart)= 0.00003392 RMS(Int)= 0.02690714 Iteration 60 RMS(Cart)= 0.00003376 RMS(Int)= 0.02688077 Iteration 61 RMS(Cart)= 0.00003360 RMS(Int)= 0.02685453 Iteration 62 RMS(Cart)= 0.00003344 RMS(Int)= 0.02682841 Iteration 63 RMS(Cart)= 0.00003329 RMS(Int)= 0.02680242 Iteration 64 RMS(Cart)= 0.00003313 RMS(Int)= 0.02677654 Iteration 65 RMS(Cart)= 0.00003297 RMS(Int)= 0.02675079 Iteration 66 RMS(Cart)= 0.00003282 RMS(Int)= 0.02672515 Iteration 67 RMS(Cart)= 0.00003267 RMS(Int)= 0.02669963 Iteration 68 RMS(Cart)= 0.00003252 RMS(Int)= 0.02667424 Iteration 69 RMS(Cart)= 0.00003237 RMS(Int)= 0.02664895 Iteration 70 RMS(Cart)= 0.00003222 RMS(Int)= 0.02662379 Iteration 71 RMS(Cart)= 0.00003207 RMS(Int)= 0.02659874 Iteration 72 RMS(Cart)= 0.00003192 RMS(Int)= 0.02657380 Iteration 73 RMS(Cart)= 0.00003178 RMS(Int)= 0.02654898 Iteration 74 RMS(Cart)= 0.00003163 RMS(Int)= 0.02652427 Iteration 75 RMS(Cart)= 0.00003149 RMS(Int)= 0.02649967 Iteration 76 RMS(Cart)= 0.00003134 RMS(Int)= 0.02647518 Iteration 77 RMS(Cart)= 0.00003120 RMS(Int)= 0.02645081 Iteration 78 RMS(Cart)= 0.00003106 RMS(Int)= 0.02642654 Iteration 79 RMS(Cart)= 0.00003092 RMS(Int)= 0.02640238 Iteration 80 RMS(Cart)= 0.00003078 RMS(Int)= 0.02637833 Iteration 81 RMS(Cart)= 0.00003065 RMS(Int)= 0.02635439 Iteration 82 RMS(Cart)= 0.00003051 RMS(Int)= 0.02633056 Iteration 83 RMS(Cart)= 0.00003037 RMS(Int)= 0.02630683 Iteration 84 RMS(Cart)= 0.00003024 RMS(Int)= 0.02628320 Iteration 85 RMS(Cart)= 0.00003010 RMS(Int)= 0.02625968 Iteration 86 RMS(Cart)= 0.00002997 RMS(Int)= 0.02623626 Iteration 87 RMS(Cart)= 0.00002984 RMS(Int)= 0.02621295 Iteration 88 RMS(Cart)= 0.00002971 RMS(Int)= 0.02618974 Iteration 89 RMS(Cart)= 0.00002958 RMS(Int)= 0.02616663 Iteration 90 RMS(Cart)= 0.00002945 RMS(Int)= 0.02614362 Iteration 91 RMS(Cart)= 0.00002932 RMS(Int)= 0.02612071 Iteration 92 RMS(Cart)= 0.00002919 RMS(Int)= 0.02609790 Iteration 93 RMS(Cart)= 0.00002906 RMS(Int)= 0.02607519 Iteration 94 RMS(Cart)= 0.00002894 RMS(Int)= 0.02605258 Iteration 95 RMS(Cart)= 0.00002881 RMS(Int)= 0.02603006 Iteration 96 RMS(Cart)= 0.00002869 RMS(Int)= 0.02600764 Iteration 97 RMS(Cart)= 0.00002856 RMS(Int)= 0.02598532 Iteration 98 RMS(Cart)= 0.00002844 RMS(Int)= 0.02596309 Iteration 99 RMS(Cart)= 0.00002832 RMS(Int)= 0.02594096 Iteration100 RMS(Cart)= 0.00002820 RMS(Int)= 0.02591892 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 4.15D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00388263 RMS(Int)= 0.02718073 Iteration 2 RMS(Cart)= 0.00015106 RMS(Int)= 0.02706297 Iteration 3 RMS(Cart)= 0.00014931 RMS(Int)= 0.02694656 Iteration 4 RMS(Cart)= 0.00014760 RMS(Int)= 0.02683148 Iteration 5 RMS(Cart)= 0.00014591 RMS(Int)= 0.02671770 Iteration 6 RMS(Cart)= 0.00014426 RMS(Int)= 0.02660520 Iteration 7 RMS(Cart)= 0.00014264 RMS(Int)= 0.02649395 Iteration 8 RMS(Cart)= 0.00014105 RMS(Int)= 0.02638393 Iteration 9 RMS(Cart)= 0.00013949 RMS(Int)= 0.02627512 Iteration 10 RMS(Cart)= 0.00013796 RMS(Int)= 0.02616750 Iteration 11 RMS(Cart)= 0.00013645 RMS(Int)= 0.02606104 Iteration 12 RMS(Cart)= 0.00013498 RMS(Int)= 0.02595573 Iteration 13 RMS(Cart)= 0.00013353 RMS(Int)= 0.02585153 Iteration 14 RMS(Cart)= 0.00013210 RMS(Int)= 0.02574844 Iteration 15 RMS(Cart)= 0.00013070 RMS(Int)= 0.02564644 Iteration 16 RMS(Cart)= 0.00012933 RMS(Int)= 0.02554550 Iteration 17 RMS(Cart)= 0.00012797 RMS(Int)= 0.02544561 Iteration 18 RMS(Cart)= 0.00012665 RMS(Int)= 0.02534674 Iteration 19 RMS(Cart)= 0.00012534 RMS(Int)= 0.02524889 Iteration 20 RMS(Cart)= 0.00012406 RMS(Int)= 0.02515204 Iteration 21 RMS(Cart)= 0.00012279 RMS(Int)= 0.02505616 Iteration 22 RMS(Cart)= 0.00012155 RMS(Int)= 0.02496124 Iteration 23 RMS(Cart)= 0.00012033 RMS(Int)= 0.02486727 Iteration 24 RMS(Cart)= 0.00011914 RMS(Int)= 0.02477422 Iteration 25 RMS(Cart)= 0.00011796 RMS(Int)= 0.02468209 Iteration 26 RMS(Cart)= 0.00011679 RMS(Int)= 0.02459087 Iteration 27 RMS(Cart)= 0.00011565 RMS(Int)= 0.02450052 Iteration 28 RMS(Cart)= 0.00011453 RMS(Int)= 0.02441105 Iteration 29 RMS(Cart)= 0.00011342 RMS(Int)= 0.02432244 Iteration 30 RMS(Cart)= 0.00011234 RMS(Int)= 0.02423467 Iteration 31 RMS(Cart)= 0.00011127 RMS(Int)= 0.02414773 Iteration 32 RMS(Cart)= 0.00011021 RMS(Int)= 0.02406160 Iteration 33 RMS(Cart)= 0.00010918 RMS(Int)= 0.02397629 Iteration 34 RMS(Cart)= 0.00010815 RMS(Int)= 0.02389176 Iteration 35 RMS(Cart)= 0.00010715 RMS(Int)= 0.02380801 Iteration 36 RMS(Cart)= 0.00010616 RMS(Int)= 0.02372504 Iteration 37 RMS(Cart)= 0.00010518 RMS(Int)= 0.02364282 Iteration 38 RMS(Cart)= 0.00010422 RMS(Int)= 0.02356134 Iteration 39 RMS(Cart)= 0.00010328 RMS(Int)= 0.02348060 Iteration 40 RMS(Cart)= 0.00010235 RMS(Int)= 0.02340058 Iteration 41 RMS(Cart)= 0.00010143 RMS(Int)= 0.02332128 Iteration 42 RMS(Cart)= 0.00010053 RMS(Int)= 0.02324268 Iteration 43 RMS(Cart)= 0.00009963 RMS(Int)= 0.02316476 Iteration 44 RMS(Cart)= 0.00009876 RMS(Int)= 0.02308754 Iteration 45 RMS(Cart)= 0.00009789 RMS(Int)= 0.02301098 Iteration 46 RMS(Cart)= 0.00009704 RMS(Int)= 0.02293508 Iteration 47 RMS(Cart)= 0.00009620 RMS(Int)= 0.02285984 Iteration 48 RMS(Cart)= 0.00009537 RMS(Int)= 0.02278524 Iteration 49 RMS(Cart)= 0.00009455 RMS(Int)= 0.02271128 Iteration 50 RMS(Cart)= 0.00009375 RMS(Int)= 0.02263794 Iteration 51 RMS(Cart)= 0.00009296 RMS(Int)= 0.02256522 Iteration 52 RMS(Cart)= 0.00009217 RMS(Int)= 0.02249310 Iteration 53 RMS(Cart)= 0.00009140 RMS(Int)= 0.02242159 Iteration 54 RMS(Cart)= 0.00009064 RMS(Int)= 0.02235067 Iteration 55 RMS(Cart)= 0.00008989 RMS(Int)= 0.02228033 Iteration 56 RMS(Cart)= 0.00008915 RMS(Int)= 0.02221057 Iteration 57 RMS(Cart)= 0.00008842 RMS(Int)= 0.02214137 Iteration 58 RMS(Cart)= 0.00008770 RMS(Int)= 0.02207274 Iteration 59 RMS(Cart)= 0.00008699 RMS(Int)= 0.02200466 Iteration 60 RMS(Cart)= 0.00008628 RMS(Int)= 0.02193712 Iteration 61 RMS(Cart)= 0.00008559 RMS(Int)= 0.02187012 Iteration 62 RMS(Cart)= 0.00008491 RMS(Int)= 0.02180366 Iteration 63 RMS(Cart)= 0.00008424 RMS(Int)= 0.02173772 Iteration 64 RMS(Cart)= 0.00008357 RMS(Int)= 0.02167229 Iteration 65 RMS(Cart)= 0.00008291 RMS(Int)= 0.02160738 Iteration 66 RMS(Cart)= 0.00008227 RMS(Int)= 0.02154297 Iteration 67 RMS(Cart)= 0.00008163 RMS(Int)= 0.02147906 Iteration 68 RMS(Cart)= 0.00008099 RMS(Int)= 0.02141564 Iteration 69 RMS(Cart)= 0.00008037 RMS(Int)= 0.02135270 Iteration 70 RMS(Cart)= 0.00007976 RMS(Int)= 0.02129025 Iteration 71 RMS(Cart)= 0.00007915 RMS(Int)= 0.02122826 Iteration 72 RMS(Cart)= 0.00007855 RMS(Int)= 0.02116675 Iteration 73 RMS(Cart)= 0.00007796 RMS(Int)= 0.02110569 Iteration 74 RMS(Cart)= 0.00007737 RMS(Int)= 0.02104509 Iteration 75 RMS(Cart)= 0.00007679 RMS(Int)= 0.02098495 Iteration 76 RMS(Cart)= 0.00007622 RMS(Int)= 0.02092524 Iteration 77 RMS(Cart)= 0.00007566 RMS(Int)= 0.02086598 Iteration 78 RMS(Cart)= 0.00007510 RMS(Int)= 0.02080715 Iteration 79 RMS(Cart)= 0.00007455 RMS(Int)= 0.02074874 Iteration 80 RMS(Cart)= 0.00007401 RMS(Int)= 0.02069076 Iteration 81 RMS(Cart)= 0.00007347 RMS(Int)= 0.02063320 Iteration 82 RMS(Cart)= 0.00007294 RMS(Int)= 0.02057606 Iteration 83 RMS(Cart)= 0.00007241 RMS(Int)= 0.02051932 Iteration 84 RMS(Cart)= 0.00007189 RMS(Int)= 0.02046298 Iteration 85 RMS(Cart)= 0.00007138 RMS(Int)= 0.02040705 Iteration 86 RMS(Cart)= 0.00007088 RMS(Int)= 0.02035151 Iteration 87 RMS(Cart)= 0.00007038 RMS(Int)= 0.02029636 Iteration 88 RMS(Cart)= 0.00006988 RMS(Int)= 0.02024159 Iteration 89 RMS(Cart)= 0.00006939 RMS(Int)= 0.02018720 Iteration 90 RMS(Cart)= 0.00006891 RMS(Int)= 0.02013320 Iteration 91 RMS(Cart)= 0.00006843 RMS(Int)= 0.02007956 Iteration 92 RMS(Cart)= 0.00006796 RMS(Int)= 0.02002629 Iteration 93 RMS(Cart)= 0.00006749 RMS(Int)= 0.01997339 Iteration 94 RMS(Cart)= 0.00006703 RMS(Int)= 0.01992084 Iteration 95 RMS(Cart)= 0.00006658 RMS(Int)= 0.01986865 Iteration 96 RMS(Cart)= 0.00006612 RMS(Int)= 0.01981682 Iteration 97 RMS(Cart)= 0.00001492 RMS(Int)= 0.01980512 Iteration 98 RMS(Cart)= 0.00001488 RMS(Int)= 0.01979346 Iteration 99 RMS(Cart)= 0.00001484 RMS(Int)= 0.01978182 Iteration100 RMS(Cart)= 0.00001480 RMS(Int)= 0.01977022 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 7.07D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00371094 RMS(Int)= 0.02594811 Iteration 2 RMS(Cart)= 0.00014751 RMS(Int)= 0.02583325 Iteration 3 RMS(Cart)= 0.00014579 RMS(Int)= 0.02571972 Iteration 4 RMS(Cart)= 0.00014411 RMS(Int)= 0.02560750 Iteration 5 RMS(Cart)= 0.00014245 RMS(Int)= 0.02549655 Iteration 6 RMS(Cart)= 0.00014083 RMS(Int)= 0.02538685 Iteration 7 RMS(Cart)= 0.00013924 RMS(Int)= 0.02527839 Iteration 8 RMS(Cart)= 0.00013768 RMS(Int)= 0.02517113 Iteration 9 RMS(Cart)= 0.00013615 RMS(Int)= 0.02506505 Iteration 10 RMS(Cart)= 0.00013464 RMS(Int)= 0.02496014 Iteration 11 RMS(Cart)= 0.00013316 RMS(Int)= 0.02485637 Iteration 12 RMS(Cart)= 0.00013171 RMS(Int)= 0.02475373 Iteration 13 RMS(Cart)= 0.00013029 RMS(Int)= 0.02465218 Iteration 14 RMS(Cart)= 0.00012889 RMS(Int)= 0.02455171 Iteration 15 RMS(Cart)= 0.00012752 RMS(Int)= 0.02445231 Iteration 16 RMS(Cart)= 0.00012617 RMS(Int)= 0.02435395 Iteration 17 RMS(Cart)= 0.00012484 RMS(Int)= 0.02425662 Iteration 18 RMS(Cart)= 0.00012354 RMS(Int)= 0.02416029 Iteration 19 RMS(Cart)= 0.00012226 RMS(Int)= 0.02406495 Iteration 20 RMS(Cart)= 0.00012100 RMS(Int)= 0.02397059 Iteration 21 RMS(Cart)= 0.00011977 RMS(Int)= 0.02387719 Iteration 22 RMS(Cart)= 0.00011855 RMS(Int)= 0.02378472 Iteration 23 RMS(Cart)= 0.00011735 RMS(Int)= 0.02369319 Iteration 24 RMS(Cart)= 0.00011618 RMS(Int)= 0.02360256 Iteration 25 RMS(Cart)= 0.00011502 RMS(Int)= 0.02351282 Iteration 26 RMS(Cart)= 0.00011389 RMS(Int)= 0.02342397 Iteration 27 RMS(Cart)= 0.00011277 RMS(Int)= 0.02333598 Iteration 28 RMS(Cart)= 0.00011167 RMS(Int)= 0.02324885 Iteration 29 RMS(Cart)= 0.00011059 RMS(Int)= 0.02316255 Iteration 30 RMS(Cart)= 0.00010952 RMS(Int)= 0.02307708 Iteration 31 RMS(Cart)= 0.00010847 RMS(Int)= 0.02299242 Iteration 32 RMS(Cart)= 0.00010744 RMS(Int)= 0.02290856 Iteration 33 RMS(Cart)= 0.00010643 RMS(Int)= 0.02282549 Iteration 34 RMS(Cart)= 0.00010543 RMS(Int)= 0.02274319 Iteration 35 RMS(Cart)= 0.00010444 RMS(Int)= 0.02266166 Iteration 36 RMS(Cart)= 0.00010347 RMS(Int)= 0.02258087 Iteration 37 RMS(Cart)= 0.00010252 RMS(Int)= 0.02250083 Iteration 38 RMS(Cart)= 0.00010158 RMS(Int)= 0.02242151 Iteration 39 RMS(Cart)= 0.00010065 RMS(Int)= 0.02234291 Iteration 40 RMS(Cart)= 0.00009974 RMS(Int)= 0.02226502 Iteration 41 RMS(Cart)= 0.00009884 RMS(Int)= 0.02218782 Iteration 42 RMS(Cart)= 0.00009796 RMS(Int)= 0.02211131 Iteration 43 RMS(Cart)= 0.00009709 RMS(Int)= 0.02203548 Iteration 44 RMS(Cart)= 0.00009623 RMS(Int)= 0.02196031 Iteration 45 RMS(Cart)= 0.00009538 RMS(Int)= 0.02188580 Iteration 46 RMS(Cart)= 0.00009455 RMS(Int)= 0.02181193 Iteration 47 RMS(Cart)= 0.00009373 RMS(Int)= 0.02173871 Iteration 48 RMS(Cart)= 0.00009292 RMS(Int)= 0.02166611 Iteration 49 RMS(Cart)= 0.00009212 RMS(Int)= 0.02159413 Iteration 50 RMS(Cart)= 0.00009133 RMS(Int)= 0.02152276 Iteration 51 RMS(Cart)= 0.00009056 RMS(Int)= 0.02145199 Iteration 52 RMS(Cart)= 0.00008979 RMS(Int)= 0.02138182 Iteration 53 RMS(Cart)= 0.00008904 RMS(Int)= 0.02131223 Iteration 54 RMS(Cart)= 0.00008829 RMS(Int)= 0.02124322 Iteration 55 RMS(Cart)= 0.00008756 RMS(Int)= 0.02117479 Iteration 56 RMS(Cart)= 0.00008684 RMS(Int)= 0.02110691 Iteration 57 RMS(Cart)= 0.00008612 RMS(Int)= 0.02103959 Iteration 58 RMS(Cart)= 0.00008542 RMS(Int)= 0.02097281 Iteration 59 RMS(Cart)= 0.00008472 RMS(Int)= 0.02090657 Iteration 60 RMS(Cart)= 0.00008404 RMS(Int)= 0.02084087 Iteration 61 RMS(Cart)= 0.00008336 RMS(Int)= 0.02077569 Iteration 62 RMS(Cart)= 0.00008269 RMS(Int)= 0.02071103 Iteration 63 RMS(Cart)= 0.00008204 RMS(Int)= 0.02064689 Iteration 64 RMS(Cart)= 0.00008139 RMS(Int)= 0.02058324 Iteration 65 RMS(Cart)= 0.00008074 RMS(Int)= 0.02052010 Iteration 66 RMS(Cart)= 0.00008011 RMS(Int)= 0.02045745 Iteration 67 RMS(Cart)= 0.00007949 RMS(Int)= 0.02039528 Iteration 68 RMS(Cart)= 0.00007887 RMS(Int)= 0.02033359 Iteration 69 RMS(Cart)= 0.00007826 RMS(Int)= 0.02027238 Iteration 70 RMS(Cart)= 0.00007766 RMS(Int)= 0.02021163 Iteration 71 RMS(Cart)= 0.00007706 RMS(Int)= 0.02015135 Iteration 72 RMS(Cart)= 0.00007648 RMS(Int)= 0.02009152 Iteration 73 RMS(Cart)= 0.00007590 RMS(Int)= 0.02003214 Iteration 74 RMS(Cart)= 0.00007533 RMS(Int)= 0.01997320 Iteration 75 RMS(Cart)= 0.00007476 RMS(Int)= 0.01991471 Iteration 76 RMS(Cart)= 0.00007421 RMS(Int)= 0.01985665 Iteration 77 RMS(Cart)= 0.00007365 RMS(Int)= 0.01979901 Iteration 78 RMS(Cart)= 0.00007311 RMS(Int)= 0.01974180 Iteration 79 RMS(Cart)= 0.00007257 RMS(Int)= 0.01968501 Iteration 80 RMS(Cart)= 0.00007204 RMS(Int)= 0.01962863 Iteration 81 RMS(Cart)= 0.00007152 RMS(Int)= 0.01957266 Iteration 82 RMS(Cart)= 0.00007100 RMS(Int)= 0.01951709 Iteration 83 RMS(Cart)= 0.00007049 RMS(Int)= 0.01946192 Iteration 84 RMS(Cart)= 0.00006998 RMS(Int)= 0.01940715 Iteration 85 RMS(Cart)= 0.00006948 RMS(Int)= 0.01935276 Iteration 86 RMS(Cart)= 0.00006899 RMS(Int)= 0.01929876 Iteration 87 RMS(Cart)= 0.00006850 RMS(Int)= 0.01924514 Iteration 88 RMS(Cart)= 0.00006802 RMS(Int)= 0.01919189 Iteration 89 RMS(Cart)= 0.00006754 RMS(Int)= 0.01913902 Iteration 90 RMS(Cart)= 0.00006707 RMS(Int)= 0.01908651 Iteration 91 RMS(Cart)= 0.00006660 RMS(Int)= 0.01903437 Iteration 92 RMS(Cart)= 0.00006614 RMS(Int)= 0.01898258 Iteration 93 RMS(Cart)= 0.00006568 RMS(Int)= 0.01893115 Iteration 94 RMS(Cart)= 0.00006523 RMS(Int)= 0.01888007 Iteration 95 RMS(Cart)= 0.00006479 RMS(Int)= 0.01882934 Iteration 96 RMS(Cart)= 0.00006435 RMS(Int)= 0.01877895 Iteration 97 RMS(Cart)= 0.00006391 RMS(Int)= 0.01872890 Iteration 98 RMS(Cart)= 0.00006348 RMS(Int)= 0.01867918 Iteration 99 RMS(Cart)= 0.00006305 RMS(Int)= 0.01862980 Iteration100 RMS(Cart)= 0.00006263 RMS(Int)= 0.01858074 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 6.63D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00358673 RMS(Int)= 0.02502804 Iteration 2 RMS(Cart)= 0.00014927 RMS(Int)= 0.02491206 Iteration 3 RMS(Cart)= 0.00014745 RMS(Int)= 0.02479748 Iteration 4 RMS(Cart)= 0.00014567 RMS(Int)= 0.02468427 Iteration 5 RMS(Cart)= 0.00014392 RMS(Int)= 0.02457241 Iteration 6 RMS(Cart)= 0.00014221 RMS(Int)= 0.02446187 Iteration 7 RMS(Cart)= 0.00014053 RMS(Int)= 0.02435263 Iteration 8 RMS(Cart)= 0.00013889 RMS(Int)= 0.02424465 Iteration 9 RMS(Cart)= 0.00013728 RMS(Int)= 0.02413791 Iteration 10 RMS(Cart)= 0.00013570 RMS(Int)= 0.02403240 Iteration 11 RMS(Cart)= 0.00013415 RMS(Int)= 0.02392808 Iteration 12 RMS(Cart)= 0.00013263 RMS(Int)= 0.02382493 Iteration 13 RMS(Cart)= 0.00013113 RMS(Int)= 0.02372294 Iteration 14 RMS(Cart)= 0.00012967 RMS(Int)= 0.02362207 Iteration 15 RMS(Cart)= 0.00012823 RMS(Int)= 0.02352231 Iteration 16 RMS(Cart)= 0.00012683 RMS(Int)= 0.02342364 Iteration 17 RMS(Cart)= 0.00012544 RMS(Int)= 0.02332604 Iteration 18 RMS(Cart)= 0.00012408 RMS(Int)= 0.02322949 Iteration 19 RMS(Cart)= 0.00012275 RMS(Int)= 0.02313396 Iteration 20 RMS(Cart)= 0.00012144 RMS(Int)= 0.02303945 Iteration 21 RMS(Cart)= 0.00012016 RMS(Int)= 0.02294593 Iteration 22 RMS(Cart)= 0.00011889 RMS(Int)= 0.02285339 Iteration 23 RMS(Cart)= 0.00011765 RMS(Int)= 0.02276180 Iteration 24 RMS(Cart)= 0.00011643 RMS(Int)= 0.02267116 Iteration 25 RMS(Cart)= 0.00011523 RMS(Int)= 0.02258144 Iteration 26 RMS(Cart)= 0.00011406 RMS(Int)= 0.02249264 Iteration 27 RMS(Cart)= 0.00011290 RMS(Int)= 0.02240473 Iteration 28 RMS(Cart)= 0.00011176 RMS(Int)= 0.02231769 Iteration 29 RMS(Cart)= 0.00011064 RMS(Int)= 0.02223153 Iteration 30 RMS(Cart)= 0.00010954 RMS(Int)= 0.02214621 Iteration 31 RMS(Cart)= 0.00010846 RMS(Int)= 0.02206173 Iteration 32 RMS(Cart)= 0.00010739 RMS(Int)= 0.02197808 Iteration 33 RMS(Cart)= 0.00010635 RMS(Int)= 0.02189523 Iteration 34 RMS(Cart)= 0.00010532 RMS(Int)= 0.02181318 Iteration 35 RMS(Cart)= 0.00010430 RMS(Int)= 0.02173191 Iteration 36 RMS(Cart)= 0.00010331 RMS(Int)= 0.02165142 Iteration 37 RMS(Cart)= 0.00010233 RMS(Int)= 0.02157168 Iteration 38 RMS(Cart)= 0.00010136 RMS(Int)= 0.02149269 Iteration 39 RMS(Cart)= 0.00010041 RMS(Int)= 0.02141444 Iteration 40 RMS(Cart)= 0.00009947 RMS(Int)= 0.02133691 Iteration 41 RMS(Cart)= 0.00009855 RMS(Int)= 0.02126009 Iteration 42 RMS(Cart)= 0.00009765 RMS(Int)= 0.02118397 Iteration 43 RMS(Cart)= 0.00009675 RMS(Int)= 0.02110855 Iteration 44 RMS(Cart)= 0.00009587 RMS(Int)= 0.02103381 Iteration 45 RMS(Cart)= 0.00009501 RMS(Int)= 0.02095974 Iteration 46 RMS(Cart)= 0.00009415 RMS(Int)= 0.02088633 Iteration 47 RMS(Cart)= 0.00009331 RMS(Int)= 0.02081357 Iteration 48 RMS(Cart)= 0.00009249 RMS(Int)= 0.02074145 Iteration 49 RMS(Cart)= 0.00009167 RMS(Int)= 0.02066996 Iteration 50 RMS(Cart)= 0.00009087 RMS(Int)= 0.02059910 Iteration 51 RMS(Cart)= 0.00009007 RMS(Int)= 0.02052885 Iteration 52 RMS(Cart)= 0.00008929 RMS(Int)= 0.02045920 Iteration 53 RMS(Cart)= 0.00008852 RMS(Int)= 0.02039015 Iteration 54 RMS(Cart)= 0.00008776 RMS(Int)= 0.02032169 Iteration 55 RMS(Cart)= 0.00008702 RMS(Int)= 0.02025381 Iteration 56 RMS(Cart)= 0.00008628 RMS(Int)= 0.02018650 Iteration 57 RMS(Cart)= 0.00008555 RMS(Int)= 0.02011975 Iteration 58 RMS(Cart)= 0.00008484 RMS(Int)= 0.02005356 Iteration 59 RMS(Cart)= 0.00008413 RMS(Int)= 0.01998792 Iteration 60 RMS(Cart)= 0.00008343 RMS(Int)= 0.01992281 Iteration 61 RMS(Cart)= 0.00008274 RMS(Int)= 0.01985824 Iteration 62 RMS(Cart)= 0.00008207 RMS(Int)= 0.01979420 Iteration 63 RMS(Cart)= 0.00008140 RMS(Int)= 0.01973067 Iteration 64 RMS(Cart)= 0.00008074 RMS(Int)= 0.01966766 Iteration 65 RMS(Cart)= 0.00008009 RMS(Int)= 0.01960515 Iteration 66 RMS(Cart)= 0.00007944 RMS(Int)= 0.01954314 Iteration 67 RMS(Cart)= 0.00007881 RMS(Int)= 0.01948162 Iteration 68 RMS(Cart)= 0.00007818 RMS(Int)= 0.01942059 Iteration 69 RMS(Cart)= 0.00007757 RMS(Int)= 0.01936004 Iteration 70 RMS(Cart)= 0.00007696 RMS(Int)= 0.01929996 Iteration 71 RMS(Cart)= 0.00007635 RMS(Int)= 0.01924034 Iteration 72 RMS(Cart)= 0.00007576 RMS(Int)= 0.01918119 Iteration 73 RMS(Cart)= 0.00007518 RMS(Int)= 0.01912249 Iteration 74 RMS(Cart)= 0.00007460 RMS(Int)= 0.01906424 Iteration 75 RMS(Cart)= 0.00007403 RMS(Int)= 0.01900643 Iteration 76 RMS(Cart)= 0.00007346 RMS(Int)= 0.01894906 Iteration 77 RMS(Cart)= 0.00007290 RMS(Int)= 0.01889212 Iteration 78 RMS(Cart)= 0.00007235 RMS(Int)= 0.01883561 Iteration 79 RMS(Cart)= 0.00007181 RMS(Int)= 0.01877952 Iteration 80 RMS(Cart)= 0.00007127 RMS(Int)= 0.01872385 Iteration 81 RMS(Cart)= 0.00007074 RMS(Int)= 0.01866859 Iteration 82 RMS(Cart)= 0.00007022 RMS(Int)= 0.01861374 Iteration 83 RMS(Cart)= 0.00006970 RMS(Int)= 0.01855928 Iteration 84 RMS(Cart)= 0.00006919 RMS(Int)= 0.01850523 Iteration 85 RMS(Cart)= 0.00006869 RMS(Int)= 0.01845156 Iteration 86 RMS(Cart)= 0.00006819 RMS(Int)= 0.01839829 Iteration 87 RMS(Cart)= 0.00006770 RMS(Int)= 0.01834539 Iteration 88 RMS(Cart)= 0.00006721 RMS(Int)= 0.01829287 Iteration 89 RMS(Cart)= 0.00006673 RMS(Int)= 0.01824073 Iteration 90 RMS(Cart)= 0.00006626 RMS(Int)= 0.01818896 Iteration 91 RMS(Cart)= 0.00006579 RMS(Int)= 0.01813755 Iteration 92 RMS(Cart)= 0.00006532 RMS(Int)= 0.01808650 Iteration 93 RMS(Cart)= 0.00006486 RMS(Int)= 0.01803581 Iteration 94 RMS(Cart)= 0.00006441 RMS(Int)= 0.01798547 Iteration 95 RMS(Cart)= 0.00006396 RMS(Int)= 0.01793547 Iteration 96 RMS(Cart)= 0.00006352 RMS(Int)= 0.01788583 Iteration 97 RMS(Cart)= 0.00006308 RMS(Int)= 0.01783652 Iteration 98 RMS(Cart)= 0.00006265 RMS(Int)= 0.01778755 Iteration 99 RMS(Cart)= 0.00006222 RMS(Int)= 0.01773891 Iteration100 RMS(Cart)= 0.00006180 RMS(Int)= 0.01769060 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 6.18D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01188670 RMS(Int)= 0.03684028 XScale= 4.99901659 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.01187807 RMS(Int)= 0.02765246 XScale= 2.49590477 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.01184589 RMS(Int)= 0.01917556 XScale= 1.63631965 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.01178571 RMS(Int)= 0.51695208 XScale= 0.08889235 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00471429 RMS(Int)= 0.03494460 XScale= 1.03498323 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00475633 RMS(Int)= 0.45378459 XScale= 0.10120469 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00380506 RMS(Int)= 0.45356577 XScale= 0.10126678 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00076101 RMS(Int)= 0.44702506 XScale= 0.10278625 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00015220 RMS(Int)= 0.27500597 XScale= 0.16655236 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.02608372 XScale= 1.21248479 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00003015 RMS(Int)= 0.01885839 XScale= 1.37523001 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00003000 RMS(Int)= 0.01497319 XScale= 1.46116971 RedQX1 iteration 6 Try 4 RMS(Cart)= 0.00002998 RMS(Int)= 0.01541410 XScale= 1.44909662 RedQX1 iteration 6 Try 5 RMS(Cart)= 0.00003006 RMS(Int)= 0.50822808 XScale= 0.09048235 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.50798848 XScale= 0.09052491 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000597 RMS(Int)= 0.01516738 XScale= 1.45431695 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000597 RMS(Int)= 0.01497664 XScale= 1.45827476 RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000597 RMS(Int)= 0.01484415 XScale= 1.46093065 RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000597 RMS(Int)= 0.52443464 XScale= 0.08819221 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.52443806 XScale= 0.08819163 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.01485056 XScale= 1.46072244 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.01485676 XScale= 1.46051904 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.01486250 XScale= 1.46032608 RedQX1 iteration 10 Try 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.01486646 XScale= 1.46017305 RedQX1 iteration 10 Try 5 RMS(Cart)= 0.00000119 RMS(Int)= 0.52390261 XScale= 0.08828253 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.52390260 XScale= 0.08828253 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.01486316 XScale= 1.46023445 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.01486328 XScale= 1.46021895 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.52391969 XScale= 0.08827963 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.52391969 XScale= 0.08827963 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.52391913 XScale= 0.08827973 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.01486306 XScale= 1.46022343 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72868 -0.01090 -0.00188 -0.07269 -0.05237 2.67630 R2 2.61237 -0.00336 0.00119 -0.01130 -0.00695 2.60542 R3 2.91265 -0.02129 0.04821 -0.09155 -0.02966 2.88298 R4 2.61305 -0.00342 0.00136 -0.01121 -0.00664 2.60641 R5 2.89625 -0.01871 0.04329 -0.08052 -0.02569 2.87056 R6 2.66127 -0.00046 0.00200 0.00112 0.00230 2.66357 R7 2.06705 -0.00248 -0.00294 -0.00691 -0.00663 2.06043 R8 2.62455 -0.00121 -0.00055 0.00299 0.00184 2.62639 R9 2.06998 -0.00255 -0.00282 -0.00721 -0.00679 2.06319 R10 2.66266 -0.00103 0.00242 -0.00069 0.00127 2.66393 R11 2.07037 -0.00261 -0.00270 -0.00746 -0.00693 2.06344 R12 2.06733 -0.00242 -0.00284 -0.00676 -0.00654 2.06079 R13 2.12372 -0.00114 0.03118 -0.01524 0.01188 2.13561 R14 2.13269 -0.00170 0.03393 -0.01755 0.01267 2.14536 R15 3.08568 0.10404 0.13129 0.08186 0.15001 3.23569 R16 2.11851 0.00225 0.02958 -0.00494 0.01763 2.13614 R17 2.12339 0.00192 0.03108 -0.00649 0.01868 2.14207 R18 3.05168 0.11362 0.12058 0.09498 0.15059 3.20227 R19 2.91520 -0.03840 0.04141 -0.06347 -0.01277 2.90243 R20 3.06215 -0.06511 0.05755 -0.12364 -0.04318 3.01897 A1 2.09542 0.00046 -0.00164 0.01383 0.00874 2.10417 A2 1.90310 0.01915 0.00986 0.01372 0.01464 1.91774 A3 2.28466 -0.01961 -0.00821 -0.02756 -0.02339 2.26127 A4 2.10014 0.00066 -0.00023 0.01247 0.00866 2.10880 A5 1.90558 0.01841 0.01062 0.01410 0.01549 1.92107 A6 2.27742 -0.01907 -0.01040 -0.02658 -0.02418 2.25323 A7 2.07474 0.00148 0.00209 -0.00703 -0.00369 2.07104 A8 2.11259 -0.00077 -0.00114 0.00337 0.00167 2.11425 A9 2.09586 -0.00070 -0.00094 0.00365 0.00203 2.09789 A10 2.10946 -0.00218 -0.00150 -0.00602 -0.00518 2.10428 A11 2.08081 0.00070 0.00060 0.00073 0.00092 2.08173 A12 2.09291 0.00148 0.00090 0.00528 0.00426 2.09717 A13 2.10991 -0.00211 -0.00138 -0.00616 -0.00520 2.10471 A14 2.09236 0.00149 0.00071 0.00570 0.00440 2.09676 A15 2.08092 0.00062 0.00067 0.00046 0.00080 2.08172 A16 2.07670 0.00170 0.00267 -0.00710 -0.00333 2.07336 A17 2.11037 -0.00086 -0.00184 0.00378 0.00148 2.11185 A18 2.09612 -0.00084 -0.00083 0.00333 0.00186 2.09798 A19 1.87701 -0.00098 -0.01198 -0.00739 -0.01360 1.86341 A20 1.86446 -0.00063 -0.01580 0.00222 -0.00935 1.85512 A21 1.94562 0.00402 0.01788 0.03605 0.03528 1.98090 A22 1.87374 -0.00556 -0.01289 -0.04774 -0.04256 1.83118 A23 1.95222 0.00220 0.01142 0.01004 0.01499 1.96721 A24 1.94636 0.00045 0.00950 0.00327 0.00914 1.95550 A25 1.86557 -0.00096 -0.01565 0.00016 -0.01106 1.85451 A26 1.89656 -0.00023 -0.00572 -0.01628 -0.01521 1.88135 A27 1.96043 0.00062 0.02247 0.02828 0.03347 1.99390 A28 1.87580 -0.00698 -0.01216 -0.05798 -0.04878 1.82702 A29 1.94346 0.00369 0.00885 0.01477 0.01624 1.95970 A30 1.91906 0.00330 0.00093 0.02574 0.01826 1.93732 A31 1.70970 -0.04226 -0.06097 -0.09241 -0.09926 1.61044 A32 3.04301 0.02339 0.10486 0.04329 0.09859 3.14159 A33 1.41284 0.03935 0.00919 0.12758 0.09064 1.50348 A34 1.52541 0.02007 -0.03929 0.05193 0.00574 1.53115 A35 1.63358 -0.01670 0.09362 -0.08562 0.00453 1.63811 A36 3.12254 -0.00291 -0.05177 0.03517 -0.00863 3.11392 A37 3.08382 0.00279 0.01530 0.02541 0.02725 3.11107 D1 0.00204 0.00025 0.00074 -0.00051 0.00022 0.00226 D2 3.13441 -0.00066 -0.00226 -0.00166 -0.00280 3.13162 D3 -3.13858 0.00058 0.00110 0.00265 0.00274 -3.13583 D4 -0.00620 -0.00033 -0.00190 0.00149 -0.00027 -0.00647 D5 0.00065 0.00002 0.00013 0.00108 0.00085 0.00150 D6 -3.14154 0.00005 -0.00004 0.00121 0.00085 -3.14069 D7 3.14102 -0.00037 -0.00031 -0.00283 -0.00220 3.13882 D8 -0.00117 -0.00033 -0.00048 -0.00270 -0.00220 -0.00337 D9 2.13575 0.00319 0.01416 0.02193 0.02426 2.16001 D10 -2.14046 -0.00401 -0.01578 -0.03562 -0.03489 -2.17535 D11 -0.01015 -0.00144 -0.00333 -0.00838 -0.00798 -0.01813 D12 -1.00473 0.00355 0.01456 0.02551 0.02706 -0.97767 D13 1.00226 -0.00365 -0.01537 -0.03204 -0.03210 0.97016 D14 3.13256 -0.00108 -0.00292 -0.00480 -0.00519 3.12737 D15 -0.00352 -0.00036 -0.00118 -0.00033 -0.00114 -0.00466 D16 3.13802 -0.00028 -0.00120 0.00044 -0.00059 3.13743 D17 -3.13367 0.00052 0.00250 0.00078 0.00222 -3.13145 D18 0.00787 0.00060 0.00249 0.00156 0.00277 0.01064 D19 -2.11573 -0.00257 -0.00795 -0.03018 -0.02548 -2.14121 D20 2.14794 0.00619 0.01829 0.04558 0.04334 2.19128 D21 0.02078 0.00177 0.00663 0.00589 0.00859 0.02937 D22 1.01540 -0.00343 -0.01132 -0.03117 -0.02855 0.98685 D23 -1.00411 0.00533 0.01491 0.04458 0.04027 -0.96384 D24 -3.13127 0.00091 0.00325 0.00489 0.00551 -3.12576 D25 0.00240 0.00021 0.00077 0.00058 0.00099 0.00339 D26 -3.14054 0.00014 0.00035 0.00068 0.00073 -3.13981 D27 -3.13914 0.00013 0.00079 -0.00018 0.00044 -3.13869 D28 0.00111 0.00005 0.00037 -0.00009 0.00019 0.00129 D29 0.00027 0.00005 0.00009 -0.00006 0.00004 0.00032 D30 3.14060 -0.00007 -0.00028 -0.00020 -0.00036 3.14023 D31 -3.13996 0.00012 0.00052 -0.00015 0.00030 -3.13966 D32 0.00036 0.00000 0.00015 -0.00029 -0.00010 0.00026 D33 -0.00179 -0.00016 -0.00054 -0.00079 -0.00097 -0.00276 D34 3.14039 -0.00020 -0.00038 -0.00093 -0.00097 3.13942 D35 3.14106 -0.00004 -0.00017 -0.00065 -0.00057 3.14049 D36 0.00006 -0.00008 -0.00001 -0.00078 -0.00057 -0.00051 D37 0.02029 0.00159 0.00628 0.00947 0.00987 0.03016 D38 -2.79770 0.00066 0.01090 -0.01144 -0.01480 -2.81251 D39 -3.06353 -0.00120 -0.00902 -0.01594 -0.01738 -3.08091 D40 -2.08199 -0.00148 0.00199 -0.01313 -0.00896 -2.09095 D41 1.38320 -0.00242 0.00661 -0.03404 -0.03363 1.34957 D42 1.11737 -0.00427 -0.01331 -0.03854 -0.03620 1.08117 D43 2.10259 0.00380 0.00425 0.03875 0.02892 2.13151 D44 -0.71541 0.00286 0.00887 0.01784 0.00424 -0.71116 D45 -0.98123 0.00101 -0.01105 0.01334 0.00167 -0.97956 D46 -0.02419 -0.00167 -0.00747 -0.00853 -0.01003 -0.03422 D47 3.08607 0.00586 0.02374 0.00722 0.02130 3.10737 D48 2.06759 0.00011 -0.00655 0.02140 0.01150 2.07909 D49 -1.10534 0.00764 0.02466 0.03715 0.04283 -1.06250 D50 -2.13849 -0.00411 -0.01547 -0.02481 -0.02730 -2.16579 D51 0.97177 0.00342 0.01574 -0.00907 0.00403 0.97580 Item Value Threshold Converged? Maximum Force 0.113619 0.000450 NO RMS Force 0.018495 0.000300 NO Maximum Displacement 0.225112 0.001800 NO RMS Displacement 0.040462 0.001200 NO Predicted change in Energy=-3.236169D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.594140 -0.438128 -0.009738 2 6 0 -3.178020 -0.454311 -0.018491 3 6 0 -2.457691 0.721845 -0.007523 4 6 0 -3.159326 1.944215 0.006863 5 6 0 -4.549026 1.961428 0.013963 6 6 0 -5.281438 0.756956 0.007290 7 6 0 -5.129303 -1.866776 -0.016849 8 6 0 -2.673104 -1.886969 -0.022736 9 1 0 -1.367383 0.715285 -0.010299 10 1 0 -2.599112 2.881294 0.013931 11 1 0 -5.085426 2.912439 0.026390 12 1 0 -6.371733 0.777779 0.014967 13 1 0 -5.801266 -1.967665 0.886172 14 1 0 -2.009634 -1.991334 0.886499 15 1 0 -1.971531 -2.004379 -0.905298 16 1 0 -5.826484 -1.941235 -0.909734 17 16 0 -3.898737 -3.056535 -0.061463 18 8 0 -2.794912 -4.123756 -0.101482 19 8 0 -5.083887 -4.124532 -0.145363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416239 0.000000 3 C 2.431041 1.379253 0.000000 4 C 2.781101 2.398732 1.409499 0.000000 5 C 2.400098 2.777860 2.431195 1.389824 0.000000 6 C 1.378730 2.427385 2.824005 2.431654 1.409690 7 C 1.525610 2.408852 3.720022 4.290108 3.872057 8 C 2.406177 1.519035 2.617737 3.862028 4.281424 9 H 3.426707 2.155557 1.090331 2.172930 3.417062 10 H 3.872888 3.385623 2.164181 1.091791 2.155995 11 H 3.386586 3.869782 3.421234 2.155852 1.091925 12 H 2.153805 3.423298 3.914507 3.417630 2.173313 13 H 2.144596 3.160708 4.383110 4.801649 4.215049 14 H 3.145689 2.132270 2.891604 4.193340 4.778511 15 H 3.183276 2.155169 2.911126 4.223066 4.818314 16 H 2.141960 3.165378 4.388024 4.801104 4.209026 17 S 2.709670 2.700528 4.044216 5.055580 5.060486 18 O 4.102376 3.690323 4.858230 6.079869 6.334012 19 O 3.721266 4.137505 5.513917 6.368422 6.111495 6 7 8 9 10 6 C 0.000000 7 C 2.628250 0.000000 8 C 3.714115 2.456289 0.000000 9 H 3.914316 4.562798 2.911492 0.000000 10 H 3.421655 5.380240 4.768978 2.491855 0.000000 11 H 2.164461 4.779612 5.371781 4.318874 2.486540 12 H 1.090521 2.922039 4.558745 5.004804 4.319426 13 H 2.909677 1.130115 3.258531 5.259391 5.875968 14 H 4.362432 3.250214 1.130395 2.922758 4.985114 15 H 4.406050 3.283261 1.133537 2.926190 5.010853 16 H 2.901421 1.135275 3.276205 5.267795 5.875872 17 S 4.057007 1.712253 1.694568 4.542796 6.078858 18 O 5.478685 3.248154 2.241484 5.046035 7.008736 19 O 4.887868 2.261867 3.291443 6.103644 7.435125 11 12 13 14 15 11 H 0.000000 12 H 2.492286 0.000000 13 H 5.006702 2.936306 0.000000 14 H 5.852117 5.239796 3.791706 0.000000 15 H 5.894021 5.286688 4.228189 1.792249 0.000000 16 H 4.998364 2.923252 1.796278 4.218686 3.855473 17 S 6.086427 4.563278 2.388151 2.366854 2.352279 18 O 7.400732 6.068958 3.829145 2.477900 2.411604 19 O 7.039067 5.071184 2.496151 3.881534 3.841785 16 17 18 19 16 H 0.000000 17 S 2.383205 0.000000 18 O 3.821923 1.535901 0.000000 19 O 2.429506 1.597572 2.289396 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 0.815111 0.712129 0.011659 2 6 0 0.817589 -0.704073 0.001685 3 6 0 2.003207 -1.408687 -0.011202 4 6 0 3.216186 -0.690851 -0.020033 5 6 0 3.215058 0.698948 -0.011761 6 6 0 2.001056 1.415264 0.005990 7 6 0 -0.620390 1.228230 0.033155 8 6 0 -0.608037 -1.228015 0.024994 9 1 0 2.011089 -2.498983 -0.015034 10 1 0 4.160589 -1.238545 -0.031956 11 1 0 4.158913 1.247952 -0.017407 12 1 0 2.007527 2.505733 0.014442 13 1 0 -0.712461 1.898044 0.938711 14 1 0 -0.685706 -1.893567 0.935379 15 1 0 -0.733409 -1.930360 -0.855858 16 1 0 -0.721623 1.925095 -0.857340 17 16 0 -1.794329 -0.018030 0.010548 18 8 0 -2.847360 -1.135933 -0.009730 19 8 0 -2.879430 1.152864 -0.051099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7559217 0.6458276 0.5268467 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 337.8732965182 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 -0.000111 -0.000408 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) = 0.450560923849E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 1.0013 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 0.003656504 -0.025531390 0.000283369 2 6 -0.004195131 -0.022253050 -0.000152272 3 6 0.005898400 0.003100810 -0.000312150 4 6 0.002876811 0.000329033 0.000044535 5 6 -0.002922107 0.000277720 0.000085435 6 6 -0.006524272 0.003178218 -0.000126748 7 6 -0.032173568 0.068347671 0.001706211 8 6 0.041261477 0.068938823 0.000752317 9 1 -0.000859821 0.000315425 -0.000044368 10 1 -0.000426045 -0.001012326 -0.000033838 11 1 0.000385625 -0.001087197 -0.000038569 12 1 0.000812924 0.000412692 0.000003747 13 1 0.000967901 -0.004428132 -0.009140691 14 1 0.000413601 -0.003948902 -0.007892138 15 1 -0.000322115 -0.001486563 0.008684702 16 1 0.001799113 -0.004903440 0.010068153 17 16 -0.034118922 -0.161850827 -0.011322389 18 8 -0.028576211 0.030865835 0.003395295 19 8 0.052045837 0.050735602 0.004039398 ------------------------------------------------------------------- Cartesian Forces: Max 0.161850827 RMS 0.029145177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072739431 RMS 0.011489213 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.72D-02 DEPred=-3.24D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 8.4853D-01 9.8316D-01 Trust test= 1.15D+00 RLast= 3.28D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01635 0.01656 0.01919 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02241 0.03979 Eigenvalues --- 0.05112 0.05486 0.05572 0.06555 0.07895 Eigenvalues --- 0.08240 0.10844 0.11545 0.11808 0.11858 Eigenvalues --- 0.15740 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.20596 0.22000 0.22754 0.24087 0.24659 Eigenvalues --- 0.26297 0.33647 0.33654 0.33801 0.33805 Eigenvalues --- 0.34981 0.37019 0.37225 0.37230 0.37230 Eigenvalues --- 0.39578 0.41014 0.41954 0.43752 0.44727 Eigenvalues --- 0.46214 0.47675 0.50529 0.76339 0.89277 Eigenvalues --- 1.10653 RFO step: Lambda=-2.71854766D-02 EMin= 1.63542133D-02 Quartic linear search produced a step of 0.92465. Iteration 1 RMS(Cart)= 0.00443655 RMS(Int)= 0.04377867 SLEqS3 Cycle: 86 Max:0.130712 RMS: 19363.6 Conv:0.113848 New curvilinear step failed, DQL= 5.40D+00 SP=-3.75D-02. ITry= 1 IFail=1 DXMaxC= 2.76D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00411721 RMS(Int)= 0.04174183 SLEqS3 Cycle: 45 Max:0.331434 RMS: 21318.7 Conv:0.125311 Iteration 2 RMS(Cart)= 0.03966904 RMS(Int)= 0.02679612 SLEqS3 Cycle: 15 Max:0.318316 RMS: 1548.44 Conv:0.911694E-02 Iteration 3 RMS(Cart)= 0.00590768 RMS(Int)= 0.02633507 SLEqS3 Cycle: 571 Max:0.336959E-01 RMS:0.731532E-02 Conv:0.102148E-02 SLEqS3 Cycle: 571 Max:0.134554 RMS:0.296509E-01 Conv:0.102148E-02 Iteration 4 RMS(Cart)= 0.00003759 RMS(Int)= 0.52395381 SLEqS3 Cycle: 21 Max:0.165281E-01 RMS: 902.785 Conv:0.531575E-02 Iteration 5 RMS(Cart)= 0.02256183 RMS(Int)= 0.51849082 Iteration 6 RMS(Cart)= 0.01106637 RMS(Int)= 0.49562882 Iteration 7 RMS(Cart)= 0.00170629 RMS(Int)= 0.46453034 Iteration 8 RMS(Cart)= 0.00092021 RMS(Int)= 0.43145669 Iteration 9 RMS(Cart)= 0.00096206 RMS(Int)= 0.40024092 Iteration 10 RMS(Cart)= 0.00087522 RMS(Int)= 0.37478644 Iteration 11 RMS(Cart)= 0.00051914 RMS(Int)= 0.36203653 Iteration 12 RMS(Cart)= 0.00021535 RMS(Int)= 0.35746571 Iteration 13 RMS(Cart)= 0.00015698 RMS(Int)= 0.35419086 Iteration 14 RMS(Cart)= 0.00013828 RMS(Int)= 0.35129949 Iteration 15 RMS(Cart)= 0.00012942 RMS(Int)= 0.34857326 Iteration 16 RMS(Cart)= 0.00012440 RMS(Int)= 0.34592609 Iteration 17 RMS(Cart)= 0.00012134 RMS(Int)= 0.34331115 Iteration 18 RMS(Cart)= 0.00011945 RMS(Int)= 0.34069429 Iteration 19 RMS(Cart)= 0.00011840 RMS(Int)= 0.33804146 Iteration 20 RMS(Cart)= 0.00011803 RMS(Int)= 0.33530645 Iteration 21 RMS(Cart)= 0.00011835 RMS(Int)= 0.33240540 Iteration 22 RMS(Cart)= 0.00011953 RMS(Int)= 0.32912707 Iteration 23 RMS(Cart)= 0.00012225 RMS(Int)= 0.32450165 Iteration 24 RMS(Cart)= 0.00012975 RMS(Int)= 0.19150068 New curvilinear step failed, DQL= 5.44D+00 SP=-3.26D-01. ITry= 2 IFail=1 DXMaxC= 1.59D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00379993 RMS(Int)= 0.03977690 SLEqS3 Cycle: 45 Max:0.301851 RMS: 24089.5 Conv:0.141560 Iteration 2 RMS(Cart)= 0.04081716 RMS(Int)= 0.02610146 Iteration 3 RMS(Cart)= 0.00008371 RMS(Int)= 0.52394503 Iteration 4 RMS(Cart)= 0.02309195 RMS(Int)= 0.50723490 Iteration 5 RMS(Cart)= 0.01063675 RMS(Int)= 0.48834416 Iteration 6 RMS(Cart)= 0.00152508 RMS(Int)= 0.45594389 Iteration 7 RMS(Cart)= 0.00085946 RMS(Int)= 0.42314039 Iteration 8 RMS(Cart)= 0.00092790 RMS(Int)= 0.39286072 Iteration 9 RMS(Cart)= 0.00078787 RMS(Int)= 0.37002212 Iteration 10 RMS(Cart)= 0.00039848 RMS(Int)= 0.36048412 Iteration 11 RMS(Cart)= 0.00018675 RMS(Int)= 0.35645481 Iteration 12 RMS(Cart)= 0.00014675 RMS(Int)= 0.35331601 Iteration 13 RMS(Cart)= 0.00013209 RMS(Int)= 0.35047912 Iteration 14 RMS(Cart)= 0.00012472 RMS(Int)= 0.34777861 Iteration 15 RMS(Cart)= 0.00012044 RMS(Int)= 0.34514291 Iteration 16 RMS(Cart)= 0.00011780 RMS(Int)= 0.34253007 Iteration 17 RMS(Cart)= 0.00011620 RMS(Int)= 0.33990697 Iteration 18 RMS(Cart)= 0.00011535 RMS(Int)= 0.33723781 Iteration 19 RMS(Cart)= 0.00011517 RMS(Int)= 0.33447015 Iteration 20 RMS(Cart)= 0.00011567 RMS(Int)= 0.33150131 Iteration 21 RMS(Cart)= 0.00011714 RMS(Int)= 0.32804261 Iteration 22 RMS(Cart)= 0.00012041 RMS(Int)= 0.32227856 Iteration 23 RMS(Cart)= 0.00013165 RMS(Int)= 0.20007422 New curvilinear step failed, DQL= 5.44D+00 SP=-3.28D-01. ITry= 3 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00348706 RMS(Int)= 0.03788999 SLEqS3 Cycle: 45 Max:0.291513 RMS: 22630.1 Conv:0.132950 Iteration 2 RMS(Cart)= 0.03840988 RMS(Int)= 0.02531164 SLEqS3 Cycle: 15 Max:0.302168 RMS: 9538.32 Conv:0.561068E-01 Iteration 3 RMS(Cart)= 0.00660203 RMS(Int)= 0.02477419 SLEqS3 Cycle: 15 Max:0.295722 RMS: 1944.25 Conv:0.114407E-01 Iteration 4 RMS(Cart)= 0.00332637 RMS(Int)= 0.02457329 SLEqS3 Cycle: 571 Max:0.362968E-01 RMS:0.727153E-02 Conv:0.706401E-03 SLEqS3 Cycle: 530 Max:0.123312 RMS:0.270810E-01 Conv:0.706401E-03 Iteration 5 RMS(Cart)= 0.00002919 RMS(Int)= 0.52390941 SLEqS3 Cycle: 21 Max:0.172497E-01 RMS: 1251.78 Conv:0.736648E-02 Iteration 6 RMS(Cart)= 0.02309733 RMS(Int)= 0.51023006 Iteration 7 RMS(Cart)= 0.01211194 RMS(Int)= 0.48709901 Iteration 8 RMS(Cart)= 0.00168733 RMS(Int)= 0.45483909 Iteration 9 RMS(Cart)= 0.00084876 RMS(Int)= 0.42205994 Iteration 10 RMS(Cart)= 0.00090352 RMS(Int)= 0.39189988 Iteration 11 RMS(Cart)= 0.00075922 RMS(Int)= 0.36940306 Iteration 12 RMS(Cart)= 0.00037481 RMS(Int)= 0.36027366 Iteration 13 RMS(Cart)= 0.00018043 RMS(Int)= 0.35627383 Iteration 14 RMS(Cart)= 0.00014241 RMS(Int)= 0.35314324 Iteration 15 RMS(Cart)= 0.00012838 RMS(Int)= 0.35030970 Iteration 16 RMS(Cart)= 0.00012131 RMS(Int)= 0.34761060 Iteration 17 RMS(Cart)= 0.00011719 RMS(Int)= 0.34497530 Iteration 18 RMS(Cart)= 0.00011466 RMS(Int)= 0.34236213 Iteration 19 RMS(Cart)= 0.00011312 RMS(Int)= 0.33973798 Iteration 20 RMS(Cart)= 0.00011233 RMS(Int)= 0.33706684 Iteration 21 RMS(Cart)= 0.00011217 RMS(Int)= 0.33429557 Iteration 22 RMS(Cart)= 0.00011269 RMS(Int)= 0.33131940 Iteration 23 RMS(Cart)= 0.00011415 RMS(Int)= 0.32784059 Iteration 24 RMS(Cart)= 0.00011741 RMS(Int)= 0.32191510 Iteration 25 RMS(Cart)= 0.00012890 RMS(Int)= 0.20060328 New curvilinear step failed, DQL= 5.44D+00 SP=-3.29D-01. ITry= 4 IFail=1 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00318075 RMS(Int)= 0.03609100 SLEqS3 Cycle: 45 Max:0.279372 RMS: 15146.0 Conv:0.889576E-01 Iteration 2 RMS(Cart)= 0.03525074 RMS(Int)= 0.02448727 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.52390509 Iteration 4 RMS(Cart)= 0.01263628 RMS(Int)= 0.51730514 Iteration 5 RMS(Cart)= 0.01373303 RMS(Int)= 0.50329066 Iteration 6 RMS(Cart)= 0.00119245 RMS(Int)= 0.47079239 Iteration 7 RMS(Cart)= 0.00072541 RMS(Int)= 0.43761397 Iteration 8 RMS(Cart)= 0.00085505 RMS(Int)= 0.40586113 Iteration 9 RMS(Cart)= 0.00083453 RMS(Int)= 0.37874738 Iteration 10 RMS(Cart)= 0.00055997 RMS(Int)= 0.36312940 Iteration 11 RMS(Cart)= 0.00022550 RMS(Int)= 0.35787773 Iteration 12 RMS(Cart)= 0.00015115 RMS(Int)= 0.35445810 Iteration 13 RMS(Cart)= 0.00013026 RMS(Int)= 0.35151130 Iteration 14 RMS(Cart)= 0.00012091 RMS(Int)= 0.34875839 Iteration 15 RMS(Cart)= 0.00011576 RMS(Int)= 0.34609789 Iteration 16 RMS(Cart)= 0.00011266 RMS(Int)= 0.34347789 Iteration 17 RMS(Cart)= 0.00011074 RMS(Int)= 0.34086280 Iteration 18 RMS(Cart)= 0.00010965 RMS(Int)= 0.33821940 Iteration 19 RMS(Cart)= 0.00010920 RMS(Int)= 0.33550532 Iteration 20 RMS(Cart)= 0.00010938 RMS(Int)= 0.33264818 Iteration 21 RMS(Cart)= 0.00011030 RMS(Int)= 0.32947937 Iteration 22 RMS(Cart)= 0.00011243 RMS(Int)= 0.32535030 Iteration 23 RMS(Cart)= 0.00011750 RMS(Int)= 0.24939980 New curvilinear step failed, DQL= 5.44D+00 SP=-3.36D-01. ITry= 5 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00288309 RMS(Int)= 0.03439375 SLEqS3 Cycle: 45 Max:0.257292 RMS: 14151.5 Conv:0.830947E-01 Iteration 2 RMS(Cart)= 0.03445663 RMS(Int)= 0.02382053 Iteration 3 RMS(Cart)= 0.00001270 RMS(Int)= 0.52365406 Iteration 4 RMS(Cart)= 0.01184202 RMS(Int)= 0.51759618 Iteration 5 RMS(Cart)= 0.01419640 RMS(Int)= 0.50340352 Iteration 6 RMS(Cart)= 0.00116941 RMS(Int)= 0.47094942 Iteration 7 RMS(Cart)= 0.00070554 RMS(Int)= 0.43776490 Iteration 8 RMS(Cart)= 0.00082981 RMS(Int)= 0.40598844 Iteration 9 RMS(Cart)= 0.00081203 RMS(Int)= 0.37880427 Iteration 10 RMS(Cart)= 0.00054789 RMS(Int)= 0.36305150 Iteration 11 RMS(Cart)= 0.00022073 RMS(Int)= 0.35775960 Iteration 12 RMS(Cart)= 0.00014731 RMS(Int)= 0.35433216 Iteration 13 RMS(Cart)= 0.00012679 RMS(Int)= 0.35138210 Iteration 14 RMS(Cart)= 0.00011765 RMS(Int)= 0.34862746 Iteration 15 RMS(Cart)= 0.00011262 RMS(Int)= 0.34596592 Iteration 16 RMS(Cart)= 0.00010959 RMS(Int)= 0.34334530 Iteration 17 RMS(Cart)= 0.00010773 RMS(Int)= 0.34072990 Iteration 18 RMS(Cart)= 0.00010666 RMS(Int)= 0.33808653 Iteration 19 RMS(Cart)= 0.00010623 RMS(Int)= 0.33537296 Iteration 20 RMS(Cart)= 0.00010639 RMS(Int)= 0.33251721 Iteration 21 RMS(Cart)= 0.00010727 RMS(Int)= 0.32935223 Iteration 22 RMS(Cart)= 0.00010936 RMS(Int)= 0.32523894 Iteration 23 RMS(Cart)= 0.00011445 RMS(Int)= 0.26465086 New curvilinear step failed, DQL= 5.44D+00 SP=-3.36D-01. ITry= 6 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00259702 RMS(Int)= 0.03281404 SLEqS3 Cycle: 45 Max:0.275170 RMS: 18453.4 Conv:0.108325 Iteration 2 RMS(Cart)= 0.03031143 RMS(Int)= 0.02292637 Iteration 3 RMS(Cart)= 0.00004563 RMS(Int)= 0.52383950 Iteration 4 RMS(Cart)= 0.02066730 RMS(Int)= 0.50777026 Iteration 5 RMS(Cart)= 0.01040905 RMS(Int)= 0.49019441 Iteration 6 RMS(Cart)= 0.00149525 RMS(Int)= 0.45805889 Iteration 7 RMS(Cart)= 0.00076760 RMS(Int)= 0.42515504 Iteration 8 RMS(Cart)= 0.00082941 RMS(Int)= 0.39454307 Iteration 9 RMS(Cart)= 0.00072302 RMS(Int)= 0.37080764 Iteration 10 RMS(Cart)= 0.00038479 RMS(Int)= 0.36036048 Iteration 11 RMS(Cart)= 0.00017315 RMS(Int)= 0.35616996 Iteration 12 RMS(Cart)= 0.00013306 RMS(Int)= 0.35298659 Iteration 13 RMS(Cart)= 0.00011901 RMS(Int)= 0.35013053 Iteration 14 RMS(Cart)= 0.00011210 RMS(Int)= 0.34742002 Iteration 15 RMS(Cart)= 0.00010812 RMS(Int)= 0.34477894 Iteration 16 RMS(Cart)= 0.00010569 RMS(Int)= 0.34216381 Iteration 17 RMS(Cart)= 0.00010421 RMS(Int)= 0.33954116 Iteration 18 RMS(Cart)= 0.00010343 RMS(Int)= 0.33687577 Iteration 19 RMS(Cart)= 0.00010323 RMS(Int)= 0.33411724 Iteration 20 RMS(Cart)= 0.00010364 RMS(Int)= 0.33116926 Iteration 21 RMS(Cart)= 0.00010480 RMS(Int)= 0.32777128 Iteration 22 RMS(Cart)= 0.00010768 RMS(Int)= 0.32245159 Iteration 23 RMS(Cart)= 0.00011610 RMS(Int)= 0.19861430 New curvilinear step failed, DQL= 5.44D+00 SP=-3.30D-01. ITry= 7 IFail=1 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00232681 RMS(Int)= 0.03136964 SLEqS3 Cycle: 71 Max:0.136412 RMS: 12234.4 Conv:0.717994E-01 New curvilinear step failed, DQL= 5.42D+00 SP=-3.95D-02. ITry= 8 IFail=1 DXMaxC= 9.29D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00207860 RMS(Int)= 0.03008009 SLEqS3 Cycle: 87 Max:0.109829 RMS: 13197.1 Conv:0.774280E-01 New curvilinear step failed, DQL= 5.42D+00 SP=-2.44D-02. ITry= 9 IFail=1 DXMaxC= 7.60D-03 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00186119 RMS(Int)= 0.02896609 SLEqS3 Cycle: 45 Max:0.239355 RMS: 12148.5 Conv:0.712569E-01 Iteration 2 RMS(Cart)= 0.02796776 RMS(Int)= 0.02072291 SLEqS3 Cycle: 311 Max:0.107658 RMS: 2976.65 Conv:0.174857E-01 Iteration 3 RMS(Cart)= 0.00001362 RMS(Int)= 0.52381576 Iteration 4 RMS(Cart)= 0.02006122 RMS(Int)= 0.50847146 Iteration 5 RMS(Cart)= 0.01018755 RMS(Int)= 0.49164380 Iteration 6 RMS(Cart)= 0.00150150 RMS(Int)= 0.45966756 Iteration 7 RMS(Cart)= 0.00069580 RMS(Int)= 0.42668648 Iteration 8 RMS(Cart)= 0.00075545 RMS(Int)= 0.39582367 Iteration 9 RMS(Cart)= 0.00067231 RMS(Int)= 0.37138123 Iteration 10 RMS(Cart)= 0.00037436 RMS(Int)= 0.36005616 Iteration 11 RMS(Cart)= 0.00016263 RMS(Int)= 0.35573011 Iteration 12 RMS(Cart)= 0.00012271 RMS(Int)= 0.35251124 Iteration 13 RMS(Cart)= 0.00010919 RMS(Int)= 0.34963996 Iteration 14 RMS(Cart)= 0.00010263 RMS(Int)= 0.34692158 Iteration 15 RMS(Cart)= 0.00009889 RMS(Int)= 0.34427631 Iteration 16 RMS(Cart)= 0.00009661 RMS(Int)= 0.34165942 Iteration 17 RMS(Cart)= 0.00009523 RMS(Int)= 0.33903716 Iteration 18 RMS(Cart)= 0.00009449 RMS(Int)= 0.33637472 Iteration 19 RMS(Cart)= 0.00009430 RMS(Int)= 0.33362318 Iteration 20 RMS(Cart)= 0.00009466 RMS(Int)= 0.33069082 Iteration 21 RMS(Cart)= 0.00009574 RMS(Int)= 0.32733530 Iteration 22 RMS(Cart)= 0.00009823 RMS(Int)= 0.32228922 Iteration 23 RMS(Cart)= 0.00010535 RMS(Int)= 0.19749133 New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry=10 IFail=1 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00732426 RMS(Int)= 0.52845978 XScale= 0.09093113 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00146485 RMS(Int)= 0.52998305 XScale= 0.09076683 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00029297 RMS(Int)= 0.53030089 XScale= 0.09073167 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00005859 RMS(Int)= 0.53036498 XScale= 0.09072455 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.53037782 XScale= 0.09072312 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.53038039 XScale= 0.09072284 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000047 RMS(Int)= 0.53038090 XScale= 0.09072278 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.53038100 XScale= 0.09072277 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.53038102 XScale= 0.09072277 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.04750232 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67630 0.00497 -0.04843 0.02232 0.00000 2.67630 R2 2.60542 0.00529 -0.00642 0.02298 0.00000 2.60542 R3 2.88298 -0.01986 -0.02743 -0.05678 0.00000 2.88298 R4 2.60641 0.00500 -0.00614 0.02231 0.00000 2.60641 R5 2.87056 -0.01752 -0.02376 -0.04622 0.00000 2.87056 R6 2.66357 -0.00058 0.00212 -0.00090 0.00000 2.66357 R7 2.06043 -0.00086 -0.00613 -0.00180 0.00000 2.06043 R8 2.62639 0.00242 0.00170 0.01063 0.00000 2.62639 R9 2.06319 -0.00109 -0.00628 -0.00287 0.00000 2.06319 R10 2.66393 -0.00078 0.00117 -0.00116 0.00000 2.66393 R11 2.06344 -0.00114 -0.00641 -0.00302 0.00000 2.06344 R12 2.06079 -0.00080 -0.00605 -0.00160 0.00000 2.06079 R13 2.13561 -0.00748 0.01099 -0.02355 0.00000 2.13561 R14 2.14536 -0.00870 0.01171 -0.02740 0.00000 2.14536 R15 3.23569 0.04473 0.13871 0.05654 0.00000 3.23569 R16 2.13614 -0.00574 0.01630 -0.02046 0.00000 2.13614 R17 2.14207 -0.00681 0.01727 -0.02404 0.00000 2.14207 R18 3.20227 0.05700 0.13924 0.06949 0.00000 3.20227 R19 2.90243 -0.04207 -0.01181 -0.05343 0.00000 2.90243 R20 3.01897 -0.07274 -0.03993 -0.12339 0.00000 3.01897 A1 2.10417 -0.00098 0.00809 0.00078 0.00000 2.10417 A2 1.91774 0.01129 0.01354 0.01925 0.00000 1.91774 A3 2.26127 -0.01031 -0.02163 -0.02002 0.00000 2.26127 A4 2.10880 -0.00107 0.00801 -0.00267 0.00000 2.10880 A5 1.92107 0.00963 0.01432 0.01608 0.00000 1.92107 A6 2.25323 -0.00857 -0.02236 -0.01339 0.00000 2.25323 A7 2.07104 0.00021 -0.00342 -0.00508 0.00000 2.07104 A8 2.11425 0.00021 0.00154 0.00581 0.00000 2.11425 A9 2.09789 -0.00042 0.00187 -0.00073 0.00000 2.09789 A10 2.10428 0.00084 -0.00479 0.00703 0.00000 2.10428 A11 2.08173 -0.00058 0.00085 -0.00420 0.00000 2.08173 A12 2.09717 -0.00026 0.00394 -0.00283 0.00000 2.09717 A13 2.10471 0.00087 -0.00481 0.00676 0.00000 2.10471 A14 2.09676 -0.00023 0.00407 -0.00243 0.00000 2.09676 A15 2.08172 -0.00064 0.00074 -0.00433 0.00000 2.08172 A16 2.07336 0.00012 -0.00308 -0.00681 0.00000 2.07336 A17 2.11185 0.00038 0.00137 0.00766 0.00000 2.11185 A18 2.09798 -0.00050 0.00172 -0.00085 0.00000 2.09798 A19 1.86341 0.00445 -0.01258 0.04666 0.00000 1.86341 A20 1.85512 0.00463 -0.00864 0.04825 0.00000 1.85512 A21 1.98090 -0.00309 0.03262 -0.01256 0.00000 1.98090 A22 1.83118 -0.00303 -0.03935 -0.03453 0.00000 1.83118 A23 1.96721 -0.00095 0.01386 -0.02247 0.00000 1.96721 A24 1.95550 -0.00149 0.00845 -0.02075 0.00000 1.95550 A25 1.85451 0.00533 -0.01022 0.04830 0.00000 1.85451 A26 1.88135 0.00444 -0.01406 0.03467 0.00000 1.88135 A27 1.99390 -0.00685 0.03095 -0.01916 0.00000 1.99390 A28 1.82702 -0.00451 -0.04510 -0.04486 0.00000 1.82702 A29 1.95970 0.00039 0.01501 -0.01749 0.00000 1.95970 A30 1.93732 0.00163 0.01688 -0.00041 0.00000 1.93732 A31 1.61044 -0.01100 -0.09178 -0.00366 0.00000 1.61044 A32 3.14159 0.00723 0.09116 0.03376 0.00000 3.14159 A33 1.50348 0.00303 0.08381 -0.07865 0.00000 1.50348 A34 1.53115 0.00437 0.00531 -0.02733 0.00000 1.53115 A35 1.63811 0.00367 0.00419 0.10991 0.00000 1.63811 A36 3.11392 -0.00797 -0.00798 -0.08231 0.00000 3.11392 A37 3.11107 0.00029 0.02519 0.00583 0.00000 3.11107 D1 0.00226 0.00006 0.00020 -0.00109 0.00000 0.00226 D2 3.13162 -0.00023 -0.00259 0.00116 0.00000 3.13162 D3 -3.13583 0.00016 0.00254 -0.00307 0.00000 -3.13583 D4 -0.00647 -0.00014 -0.00025 -0.00082 0.00000 -0.00647 D5 0.00150 -0.00002 0.00079 -0.00063 0.00000 0.00150 D6 -3.14069 0.00000 0.00079 -0.00056 0.00000 -3.14069 D7 3.13882 -0.00008 -0.00203 0.00189 0.00000 3.13882 D8 -0.00337 -0.00006 -0.00203 0.00195 0.00000 -0.00337 D9 2.16001 -0.00044 0.02244 -0.00294 0.00000 2.16001 D10 -2.17535 0.00010 -0.03226 -0.00054 0.00000 -2.17535 D11 -0.01813 -0.00045 -0.00738 -0.00026 0.00000 -0.01813 D12 -0.97767 -0.00037 0.02502 -0.00521 0.00000 -0.97767 D13 0.97016 0.00017 -0.02968 -0.00281 0.00000 0.97016 D14 3.12737 -0.00038 -0.00480 -0.00254 0.00000 3.12737 D15 -0.00466 -0.00007 -0.00105 0.00202 0.00000 -0.00466 D16 3.13743 -0.00004 -0.00055 0.00205 0.00000 3.13743 D17 -3.13145 0.00013 0.00205 -0.00096 0.00000 -3.13145 D18 0.01064 0.00016 0.00256 -0.00092 0.00000 0.01064 D19 -2.14121 0.00046 -0.02356 0.00022 0.00000 -2.14121 D20 2.19128 0.00116 0.04008 0.01369 0.00000 2.19128 D21 0.02937 0.00040 0.00794 0.00114 0.00000 0.02937 D22 0.98685 0.00022 -0.02640 0.00284 0.00000 0.98685 D23 -0.96384 0.00093 0.03724 0.01631 0.00000 -0.96384 D24 -3.12576 0.00016 0.00510 0.00376 0.00000 -3.12576 D25 0.00339 0.00004 0.00091 -0.00124 0.00000 0.00339 D26 -3.13981 0.00004 0.00067 -0.00012 0.00000 -3.13981 D27 -3.13869 0.00001 0.00041 -0.00127 0.00000 -3.13869 D28 0.00129 0.00001 0.00017 -0.00015 0.00000 0.00129 D29 0.00032 0.00001 0.00004 -0.00045 0.00000 0.00032 D30 3.14023 0.00000 -0.00034 0.00110 0.00000 3.14023 D31 -3.13966 0.00001 0.00028 -0.00158 0.00000 -3.13966 D32 0.00026 0.00000 -0.00009 -0.00003 0.00000 0.00026 D33 -0.00276 -0.00002 -0.00090 0.00137 0.00000 -0.00276 D34 3.13942 -0.00004 -0.00089 0.00131 0.00000 3.13942 D35 3.14049 -0.00001 -0.00053 -0.00016 0.00000 3.14049 D36 -0.00051 -0.00003 -0.00052 -0.00023 0.00000 -0.00051 D37 0.03016 0.00029 0.00913 0.00056 0.00000 0.03016 D38 -2.81251 0.00004 -0.01369 -0.01113 0.00000 -2.81251 D39 -3.08091 0.00000 -0.01607 -0.00528 0.00000 -3.08091 D40 -2.09095 -0.00255 -0.00828 -0.03465 0.00000 -2.09095 D41 1.34957 -0.00280 -0.03110 -0.04633 0.00000 1.34957 D42 1.08117 -0.00284 -0.03347 -0.04048 0.00000 1.08117 D43 2.13151 0.00301 0.02674 0.03923 0.00000 2.13151 D44 -0.71116 0.00276 0.00392 0.02755 0.00000 -0.71116 D45 -0.97956 0.00272 0.00155 0.03339 0.00000 -0.97956 D46 -0.03422 -0.00026 -0.00928 -0.00083 0.00000 -0.03422 D47 3.10737 0.00178 0.01970 0.00873 0.00000 3.10737 D48 2.07909 0.00198 0.01063 0.03547 0.00000 2.07909 D49 -1.06250 0.00403 0.03961 0.04502 0.00000 -1.06250 D50 -2.16579 -0.00235 -0.02524 -0.03221 0.00000 -2.16579 D51 0.97580 -0.00030 0.00373 -0.02265 0.00000 0.97580 Item Value Threshold Converged? Maximum Force 0.072739 0.000450 NO RMS Force 0.011489 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.647111D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.594140 -0.438128 -0.009738 2 6 0 -3.178020 -0.454311 -0.018491 3 6 0 -2.457691 0.721845 -0.007523 4 6 0 -3.159326 1.944215 0.006863 5 6 0 -4.549026 1.961428 0.013963 6 6 0 -5.281438 0.756956 0.007290 7 6 0 -5.129303 -1.866776 -0.016849 8 6 0 -2.673104 -1.886969 -0.022736 9 1 0 -1.367383 0.715285 -0.010299 10 1 0 -2.599112 2.881294 0.013931 11 1 0 -5.085426 2.912439 0.026390 12 1 0 -6.371733 0.777779 0.014967 13 1 0 -5.801266 -1.967665 0.886172 14 1 0 -2.009634 -1.991334 0.886499 15 1 0 -1.971531 -2.004379 -0.905298 16 1 0 -5.826484 -1.941235 -0.909734 17 16 0 -3.898737 -3.056535 -0.061463 18 8 0 -2.794912 -4.123756 -0.101482 19 8 0 -5.083887 -4.124532 -0.145363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416239 0.000000 3 C 2.431041 1.379253 0.000000 4 C 2.781101 2.398732 1.409499 0.000000 5 C 2.400098 2.777860 2.431195 1.389824 0.000000 6 C 1.378730 2.427385 2.824005 2.431654 1.409690 7 C 1.525610 2.408852 3.720022 4.290108 3.872057 8 C 2.406177 1.519035 2.617737 3.862028 4.281424 9 H 3.426707 2.155557 1.090331 2.172930 3.417062 10 H 3.872888 3.385623 2.164181 1.091791 2.155995 11 H 3.386586 3.869782 3.421234 2.155852 1.091925 12 H 2.153805 3.423298 3.914507 3.417630 2.173313 13 H 2.144596 3.160708 4.383110 4.801649 4.215049 14 H 3.145689 2.132270 2.891604 4.193340 4.778511 15 H 3.183276 2.155169 2.911126 4.223066 4.818314 16 H 2.141960 3.165378 4.388024 4.801104 4.209026 17 S 2.709670 2.700528 4.044216 5.055580 5.060486 18 O 4.102376 3.690323 4.858230 6.079869 6.334012 19 O 3.721266 4.137505 5.513917 6.368422 6.111495 6 7 8 9 10 6 C 0.000000 7 C 2.628250 0.000000 8 C 3.714115 2.456289 0.000000 9 H 3.914316 4.562798 2.911492 0.000000 10 H 3.421655 5.380240 4.768978 2.491855 0.000000 11 H 2.164461 4.779612 5.371781 4.318874 2.486540 12 H 1.090521 2.922039 4.558745 5.004804 4.319426 13 H 2.909677 1.130115 3.258531 5.259391 5.875968 14 H 4.362432 3.250214 1.130395 2.922758 4.985114 15 H 4.406050 3.283261 1.133537 2.926190 5.010853 16 H 2.901421 1.135275 3.276205 5.267795 5.875872 17 S 4.057007 1.712253 1.694568 4.542796 6.078858 18 O 5.478685 3.248154 2.241484 5.046035 7.008736 19 O 4.887868 2.261867 3.291443 6.103644 7.435125 11 12 13 14 15 11 H 0.000000 12 H 2.492286 0.000000 13 H 5.006702 2.936306 0.000000 14 H 5.852117 5.239796 3.791706 0.000000 15 H 5.894021 5.286688 4.228189 1.792249 0.000000 16 H 4.998364 2.923252 1.796278 4.218686 3.855473 17 S 6.086427 4.563278 2.388151 2.366854 2.352279 18 O 7.400732 6.068958 3.829145 2.477900 2.411604 19 O 7.039067 5.071184 2.496151 3.881534 3.841785 16 17 18 19 16 H 0.000000 17 S 2.383205 0.000000 18 O 3.821923 1.535901 0.000000 19 O 2.429506 1.597572 2.289396 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 0.815111 0.712129 0.011659 2 6 0 0.817589 -0.704073 0.001685 3 6 0 2.003207 -1.408687 -0.011202 4 6 0 3.216186 -0.690851 -0.020033 5 6 0 3.215058 0.698948 -0.011761 6 6 0 2.001056 1.415264 0.005990 7 6 0 -0.620390 1.228230 0.033155 8 6 0 -0.608037 -1.228015 0.024994 9 1 0 2.011089 -2.498983 -0.015034 10 1 0 4.160589 -1.238545 -0.031956 11 1 0 4.158913 1.247952 -0.017407 12 1 0 2.007527 2.505733 0.014442 13 1 0 -0.712461 1.898044 0.938711 14 1 0 -0.685706 -1.893567 0.935379 15 1 0 -0.733409 -1.930360 -0.855858 16 1 0 -0.721623 1.925095 -0.857340 17 16 0 -1.794329 -0.018030 0.010548 18 8 0 -2.847360 -1.135933 -0.009730 19 8 0 -2.879430 1.152864 -0.051099 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7559217 0.6458276 0.5268467 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 337.8732964819 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\Chelo\Product\Min.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) = 0.450560876993E-01 A.U. after 2 cycles NFock= 1 Conv=0.86D-09 -V/T= 1.0013 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 0.003656500 -0.025531387 0.000283370 2 6 -0.004195129 -0.022253046 -0.000152273 3 6 0.005898400 0.003100808 -0.000312150 4 6 0.002876809 0.000329034 0.000044536 5 6 -0.002922104 0.000277721 0.000085434 6 6 -0.006524272 0.003178215 -0.000126749 7 6 -0.032173568 0.068347663 0.001706210 8 6 0.041261475 0.068938814 0.000752317 9 1 -0.000859821 0.000315425 -0.000044367 10 1 -0.000426045 -0.001012326 -0.000033837 11 1 0.000385624 -0.001087197 -0.000038569 12 1 0.000812924 0.000412692 0.000003747 13 1 0.000967901 -0.004428132 -0.009140690 14 1 0.000413601 -0.003948901 -0.007892138 15 1 -0.000322116 -0.001486564 0.008684701 16 1 0.001799113 -0.004903439 0.010068152 17 16 -0.034118918 -0.161850812 -0.011322385 18 8 -0.028576210 0.030865833 0.003395293 19 8 0.052045834 0.050735598 0.004039397 ------------------------------------------------------------------- Cartesian Forces: Max 0.161850812 RMS 0.029145175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072739426 RMS 0.011496899 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -4.69D-09 DEPred=-4.65D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.18D-08 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01635 0.01656 0.01918 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02223 0.02241 0.03978 Eigenvalues --- 0.05112 0.05486 0.05572 0.06555 0.07890 Eigenvalues --- 0.08239 0.10845 0.11541 0.11807 0.11854 Eigenvalues --- 0.15745 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.20246 0.22000 0.22740 0.24087 0.24659 Eigenvalues --- 0.26180 0.33648 0.33654 0.33802 0.33805 Eigenvalues --- 0.34981 0.37023 0.37225 0.37230 0.37230 Eigenvalues --- 0.39602 0.40987 0.41954 0.43753 0.44774 Eigenvalues --- 0.46214 0.47675 0.50573 0.76328 0.89256 Eigenvalues --- 1.10652 RFO step: Lambda=-3.75743395D-02 EMin= 1.63541943D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03587186 RMS(Int)= 0.02109467 New curvilinear step failed, DQL= 5.43D+00 SP=-5.74D-02. ITry= 1 IFail=1 DXMaxC= 2.28D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03228468 RMS(Int)= 0.01898430 Iteration 2 RMS(Cart)= 0.00032167 RMS(Int)= 0.01893767 SLEqS3 Cycle: 30 Max:0.230528 RMS: 17705.9 Conv:0.103634 Iteration 3 RMS(Cart)= 0.00335512 RMS(Int)= 0.01864216 SLEqS3 Cycle: 15 Max:0.226783 RMS: 1340.34 Conv:0.784418E-02 Iteration 4 RMS(Cart)= 0.00176055 RMS(Int)= 0.01855292 SLEqS3 Cycle: 571 Max:0.480751E-02 RMS:0.977523E-03 Conv:0.744801E-03 SLEqS3 Cycle: 292 Max:0.776762E-01 RMS:0.177258E-01 Conv:0.744801E-03 Iteration 5 RMS(Cart)= 0.00001295 RMS(Int)= 0.52374226 Iteration 6 RMS(Cart)= 0.01513203 RMS(Int)= 0.50750670 Iteration 7 RMS(Cart)= 0.01100003 RMS(Int)= 0.50210404 Iteration 8 RMS(Cart)= 0.00137137 RMS(Int)= 0.46947616 Iteration 9 RMS(Cart)= 0.00081646 RMS(Int)= 0.43639801 Iteration 10 RMS(Cart)= 0.00087665 RMS(Int)= 0.40443077 Iteration 11 RMS(Cart)= 0.00084101 RMS(Int)= 0.37533010 Iteration 12 RMS(Cart)= 0.00066568 RMS(Int)= 0.35333737 Iteration 13 RMS(Cart)= 0.00034946 RMS(Int)= 0.34328257 Iteration 14 RMS(Cart)= 0.00016486 RMS(Int)= 0.33896040 Iteration 15 RMS(Cart)= 0.00012483 RMS(Int)= 0.33571747 Iteration 16 RMS(Cart)= 0.00011062 RMS(Int)= 0.33282870 Iteration 17 RMS(Cart)= 0.00010356 RMS(Int)= 0.33009870 Iteration 18 RMS(Cart)= 0.00009943 RMS(Int)= 0.32744658 Iteration 19 RMS(Cart)= 0.00009683 RMS(Int)= 0.32482733 Iteration 20 RMS(Cart)= 0.00009516 RMS(Int)= 0.32220784 Iteration 21 RMS(Cart)= 0.00009415 RMS(Int)= 0.31955530 Iteration 22 RMS(Cart)= 0.00009369 RMS(Int)= 0.31682582 Iteration 23 RMS(Cart)= 0.00009377 RMS(Int)= 0.31394163 Iteration 24 RMS(Cart)= 0.00009449 RMS(Int)= 0.31071404 Iteration 25 RMS(Cart)= 0.00009631 RMS(Int)= 0.30635374 Iteration 26 RMS(Cart)= 0.00010123 RMS(Int)= 0.19463662 New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 2 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02869749 RMS(Int)= 0.01687448 SLEqS3 Cycle: 30 Max:0.199720 RMS: 18746.9 Conv:0.109729 Iteration 2 RMS(Cart)= 0.00306904 RMS(Int)= 0.01658316 SLEqS3 Cycle: 60 Max:0.676559E-01 RMS: 3293.56 Conv:0.192681E-01 Iteration 3 RMS(Cart)= 0.00000677 RMS(Int)= 0.52366915 Iteration 4 RMS(Cart)= 0.01498707 RMS(Int)= 0.50769008 Iteration 5 RMS(Cart)= 0.01335196 RMS(Int)= 0.50308083 Iteration 6 RMS(Cart)= 0.00145477 RMS(Int)= 0.47074215 Iteration 7 RMS(Cart)= 0.00072889 RMS(Int)= 0.43763010 Iteration 8 RMS(Cart)= 0.00077949 RMS(Int)= 0.40559138 Iteration 9 RMS(Cart)= 0.00075091 RMS(Int)= 0.37632461 Iteration 10 RMS(Cart)= 0.00060018 RMS(Int)= 0.35397510 Iteration 11 RMS(Cart)= 0.00032076 RMS(Int)= 0.34354746 Iteration 12 RMS(Cart)= 0.00014903 RMS(Int)= 0.33915454 Iteration 13 RMS(Cart)= 0.00011182 RMS(Int)= 0.33589202 Iteration 14 RMS(Cart)= 0.00009882 RMS(Int)= 0.33299456 Iteration 15 RMS(Cart)= 0.00009240 RMS(Int)= 0.33025982 Iteration 16 RMS(Cart)= 0.00008867 RMS(Int)= 0.32760493 Iteration 17 RMS(Cart)= 0.00008632 RMS(Int)= 0.32498417 Iteration 18 RMS(Cart)= 0.00008481 RMS(Int)= 0.32236424 Iteration 19 RMS(Cart)= 0.00008390 RMS(Int)= 0.31971245 Iteration 20 RMS(Cart)= 0.00008348 RMS(Int)= 0.31698549 Iteration 21 RMS(Cart)= 0.00008352 RMS(Int)= 0.31410724 Iteration 22 RMS(Cart)= 0.00008414 RMS(Int)= 0.31089521 Iteration 23 RMS(Cart)= 0.00008573 RMS(Int)= 0.30660520 Iteration 24 RMS(Cart)= 0.00008989 RMS(Int)= 0.17829365 New curvilinear step failed, DQL= 5.44D+00 SP=-3.35D-01. ITry= 3 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02511030 RMS(Int)= 0.01476506 Iteration 2 RMS(Cart)= 0.00001265 RMS(Int)= 0.52342530 Iteration 3 RMS(Cart)= 0.00882994 RMS(Int)= 0.51902985 Iteration 4 RMS(Cart)= 0.00937488 RMS(Int)= 0.51380759 Iteration 5 RMS(Cart)= 0.00105277 RMS(Int)= 0.48160454 Iteration 6 RMS(Cart)= 0.00064907 RMS(Int)= 0.44834431 Iteration 7 RMS(Cart)= 0.00067886 RMS(Int)= 0.41583099 Iteration 8 RMS(Cart)= 0.00067776 RMS(Int)= 0.38537354 Iteration 9 RMS(Cart)= 0.00058234 RMS(Int)= 0.36012009 Iteration 10 RMS(Cart)= 0.00036561 RMS(Int)= 0.34579478 Iteration 11 RMS(Cart)= 0.00015655 RMS(Int)= 0.34045319 Iteration 12 RMS(Cart)= 0.00010467 RMS(Int)= 0.33696851 Iteration 13 RMS(Cart)= 0.00008942 RMS(Int)= 0.33398454 Iteration 14 RMS(Cart)= 0.00008252 RMS(Int)= 0.33120810 Iteration 15 RMS(Cart)= 0.00007866 RMS(Int)= 0.32853241 Iteration 16 RMS(Cart)= 0.00007628 RMS(Int)= 0.32590364 Iteration 17 RMS(Cart)= 0.00007475 RMS(Int)= 0.32328604 Iteration 18 RMS(Cart)= 0.00007379 RMS(Int)= 0.32064778 Iteration 19 RMS(Cart)= 0.00007329 RMS(Int)= 0.31795055 Iteration 20 RMS(Cart)= 0.00007319 RMS(Int)= 0.31513288 Iteration 21 RMS(Cart)= 0.00007355 RMS(Int)= 0.31206280 Iteration 22 RMS(Cart)= 0.00007470 RMS(Int)= 0.30830569 Iteration 23 RMS(Cart)= 0.00007711 RMS(Int)= 0.29878019 Iteration 24 RMS(Cart)= 0.00009209 RMS(Int)= 0.22445392 Iteration 25 RMS(Cart)= 0.00039008 RMS(Int)= 0.29899232 Iteration 26 RMS(Cart)= 0.00011208 RMS(Int)= 0.29567916 Iteration 27 RMS(Cart)= 0.00011148 RMS(Int)= 0.29105524 Iteration 28 RMS(Cart)= 0.00011408 RMS(Int)= 0.22157585 New curvilinear step failed, DQL= 5.44D+00 SP=-3.36D-01. ITry= 4 IFail=1 DXMaxC= 9.64D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02152312 RMS(Int)= 0.01265593 SLEqS3 Cycle: 30 Max:0.153661 RMS: 21189.8 Conv:0.123964 Iteration 2 RMS(Cart)= 0.00231190 RMS(Int)= 0.01243787 SLEqS3 Cycle: 15 Max:0.144479 RMS: 1325.52 Conv:0.775262E-02 Iteration 3 RMS(Cart)= 0.00246254 RMS(Int)= 0.01232823 SLEqS3 Cycle: 15 Max:0.143057 RMS: 330.684 Conv:0.193409E-02 Iteration 4 RMS(Cart)= 0.00089226 RMS(Int)= 0.01230675 SLEqS3 Cycle: 15 Max:0.142487 RMS: 141.554 Conv:0.827932E-03 New curvilinear step failed: FormB failed. ITry= 5 IFail=2 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01793593 RMS(Int)= 0.01054694 Iteration 2 RMS(Cart)= 0.00017817 RMS(Int)= 0.01052124 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.52347273 Iteration 4 RMS(Cart)= 0.00624397 RMS(Int)= 0.51985567 Iteration 5 RMS(Cart)= 0.00738269 RMS(Int)= 0.51553206 Iteration 6 RMS(Cart)= 0.00082710 RMS(Int)= 0.48382287 Iteration 7 RMS(Cart)= 0.00046899 RMS(Int)= 0.45053471 Iteration 8 RMS(Cart)= 0.00048079 RMS(Int)= 0.41792301 Iteration 9 RMS(Cart)= 0.00049524 RMS(Int)= 0.38730390 Iteration 10 RMS(Cart)= 0.00042543 RMS(Int)= 0.36158589 Iteration 11 RMS(Cart)= 0.00027402 RMS(Int)= 0.34645579 Iteration 12 RMS(Cart)= 0.00011746 RMS(Int)= 0.34083476 Iteration 13 RMS(Cart)= 0.00007621 RMS(Int)= 0.33729107 Iteration 14 RMS(Cart)= 0.00006456 RMS(Int)= 0.33428450 Iteration 15 RMS(Cart)= 0.00005938 RMS(Int)= 0.33149672 Iteration 16 RMS(Cart)= 0.00005652 RMS(Int)= 0.32881471 Iteration 17 RMS(Cart)= 0.00005476 RMS(Int)= 0.32618258 Iteration 18 RMS(Cart)= 0.00005363 RMS(Int)= 0.32356387 Iteration 19 RMS(Cart)= 0.00005292 RMS(Int)= 0.32092678 Iteration 20 RMS(Cart)= 0.00005253 RMS(Int)= 0.31823380 Iteration 21 RMS(Cart)= 0.00005244 RMS(Int)= 0.31542583 Iteration 22 RMS(Cart)= 0.00005267 RMS(Int)= 0.31237858 Iteration 23 RMS(Cart)= 0.00005338 RMS(Int)= 0.30870180 Iteration 24 RMS(Cart)= 0.00005510 RMS(Int)= 0.30060579 Iteration 25 RMS(Cart)= 0.00006341 RMS(Int)= 0.22219472 Iteration 26 RMS(Cart)= 0.00028101 RMS(Int)= 0.30117151 Iteration 27 RMS(Cart)= 0.00007851 RMS(Int)= 0.29795377 Iteration 28 RMS(Cart)= 0.00007707 RMS(Int)= 0.29379139 Iteration 29 RMS(Cart)= 0.00007830 RMS(Int)= 0.24432512 New curvilinear step failed, DQL= 5.44D+00 SP=-3.35D-01. ITry= 6 IFail=1 DXMaxC= 6.93D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01434874 RMS(Int)= 0.00843798 SLEqS3 Cycle: 30 Max:0.102309 RMS: 14191.9 Conv:0.829826E-01 Iteration 2 RMS(Cart)= 0.00154829 RMS(Int)= 0.00829257 SLEqS3 Cycle: 571 Max:0.421032E-01 RMS:0.941701E-02 Conv:0.147637E-01 SLEqS3 Cycle: 271 Max:0.372417E-01 RMS:0.938825E-02 Conv:0.147637E-01 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.52357325 Iteration 4 RMS(Cart)= 0.00861647 RMS(Int)= 0.51978782 Iteration 5 RMS(Cart)= 0.00653105 RMS(Int)= 0.50991878 Iteration 6 RMS(Cart)= 0.00104896 RMS(Int)= 0.47823780 Iteration 7 RMS(Cart)= 0.00042072 RMS(Int)= 0.44498665 Iteration 8 RMS(Cart)= 0.00039694 RMS(Int)= 0.41257992 Iteration 9 RMS(Cart)= 0.00038585 RMS(Int)= 0.38243974 Iteration 10 RMS(Cart)= 0.00032354 RMS(Int)= 0.35801307 Iteration 11 RMS(Cart)= 0.00019338 RMS(Int)= 0.34499892 Iteration 12 RMS(Cart)= 0.00008377 RMS(Int)= 0.34003623 Iteration 13 RMS(Cart)= 0.00005855 RMS(Int)= 0.33663375 Iteration 14 RMS(Cart)= 0.00005067 RMS(Int)= 0.33367932 Iteration 15 RMS(Cart)= 0.00004700 RMS(Int)= 0.33091584 Iteration 16 RMS(Cart)= 0.00004492 RMS(Int)= 0.32824561 Iteration 17 RMS(Cart)= 0.00004362 RMS(Int)= 0.32561783 Iteration 18 RMS(Cart)= 0.00004279 RMS(Int)= 0.32299765 Iteration 19 RMS(Cart)= 0.00004228 RMS(Int)= 0.32035301 Iteration 20 RMS(Cart)= 0.00004201 RMS(Int)= 0.31764393 Iteration 21 RMS(Cart)= 0.00004198 RMS(Int)= 0.31480415 Iteration 22 RMS(Cart)= 0.00004222 RMS(Int)= 0.31168580 Iteration 23 RMS(Cart)= 0.00004355 RMS(Int)= 0.30771765 Iteration 24 RMS(Cart)= 0.00004444 RMS(Int)= 0.29153123 Iteration 25 RMS(Cart)= 0.00006117 RMS(Int)= 0.23190611 Iteration 26 RMS(Cart)= 0.00021280 RMS(Int)= 0.29106616 Iteration 27 RMS(Cart)= 0.00007199 RMS(Int)= 0.28714596 Iteration 28 RMS(Cart)= 0.00007208 RMS(Int)= 0.27469163 Iteration 29 RMS(Cart)= 0.00008378 RMS(Int)= 0.24854694 Iteration 30 RMS(Cart)= 0.00019529 RMS(Int)= 0.27399851 Iteration 31 RMS(Cart)= 0.00009214 RMS(Int)= 0.26618323 Iteration 32 RMS(Cart)= 0.00009679 RMS(Int)= 0.25632764 Iteration 33 RMS(Cart)= 0.00018620 RMS(Int)= 0.26631057 Iteration 34 RMS(Cart)= 0.00010258 RMS(Int)= 0.25412721 Iteration 35 RMS(Cart)= 0.00011351 RMS(Int)= 0.26906486 Iteration 36 RMS(Cart)= 0.00017408 RMS(Int)= 0.25227512 Iteration 37 RMS(Cart)= 0.00012034 RMS(Int)= 0.26676426 Iteration 38 RMS(Cart)= 0.00017286 RMS(Int)= 0.25634271 Iteration 39 RMS(Cart)= 0.00011765 RMS(Int)= 0.23996377 Iteration 40 RMS(Cart)= 0.00013518 RMS(Int)= 0.28341494 Iteration 41 RMS(Cart)= 0.00015981 RMS(Int)= 0.23439657 Iteration 42 RMS(Cart)= 0.00014526 RMS(Int)= 0.28842422 Iteration 43 RMS(Cart)= 0.00015315 RMS(Int)= 0.23093485 Iteration 44 RMS(Cart)= 0.00015192 RMS(Int)= 0.29170850 Iteration 45 RMS(Cart)= 0.00014936 RMS(Int)= 0.22748655 Iteration 46 RMS(Cart)= 0.00015763 RMS(Int)= 0.29528385 Iteration 47 RMS(Cart)= 0.00014578 RMS(Int)= 0.22196122 Iteration 48 RMS(Cart)= 0.00016647 RMS(Int)= 0.30114865 Iteration 49 RMS(Cart)= 0.00014040 RMS(Int)= 0.19551939 Iteration 50 RMS(Cart)= 0.00021377 RMS(Int)= 0.32807717 Iteration 51 RMS(Cart)= 0.00011312 RMS(Int)= 0.32326247 Iteration 52 RMS(Cart)= 0.00011111 RMS(Int)= 0.19128241 Iteration 53 RMS(Cart)= 0.00022276 RMS(Int)= 0.33220263 Iteration 54 RMS(Cart)= 0.00010776 RMS(Int)= 0.32761456 Iteration 55 RMS(Cart)= 0.00010597 RMS(Int)= 0.17952661 Iteration 56 RMS(Cart)= 0.00008138 RMS(Int)= 0.34405902 Iteration 57 RMS(Cart)= 0.00008315 RMS(Int)= 0.16908926 Iteration 58 RMS(Cart)= 0.00008854 RMS(Int)= 0.35449134 Iteration 59 RMS(Cart)= 0.00006972 RMS(Int)= 0.32204532 Iteration 60 RMS(Cart)= 0.00010662 RMS(Int)= 0.20155840 Iteration 61 RMS(Cart)= 0.00020820 RMS(Int)= 0.32011557 Iteration 62 RMS(Cart)= 0.00011608 RMS(Int)= 0.17998591 Iteration 63 RMS(Cart)= 0.00008109 RMS(Int)= 0.34362721 Iteration 64 RMS(Cart)= 0.00008397 RMS(Int)= 0.16802397 Iteration 65 RMS(Cart)= 0.00008939 RMS(Int)= 0.35557304 Iteration 66 RMS(Cart)= 0.00006854 RMS(Int)= 0.33577642 Iteration 67 RMS(Cart)= 0.00008967 RMS(Int)= 0.18771802 Iteration 68 RMS(Cart)= 0.00023411 RMS(Int)= 0.33485638 Iteration 69 RMS(Cart)= 0.00010101 RMS(Int)= 0.32855828 Iteration 70 RMS(Cart)= 0.00010186 RMS(Int)= 0.19296219 Iteration 71 RMS(Cart)= 0.00022105 RMS(Int)= 0.33011966 Iteration 72 RMS(Cart)= 0.00010828 RMS(Int)= 0.32430097 Iteration 73 RMS(Cart)= 0.00010793 RMS(Int)= 0.19646701 Iteration 74 RMS(Cart)= 0.00021403 RMS(Int)= 0.32666750 Iteration 75 RMS(Cart)= 0.00011244 RMS(Int)= 0.32028164 Iteration 76 RMS(Cart)= 0.00011243 RMS(Int)= 0.20129133 Iteration 77 RMS(Cart)= 0.00020533 RMS(Int)= 0.32161378 Iteration 78 RMS(Cart)= 0.00011731 RMS(Int)= 0.31168188 Iteration 79 RMS(Cart)= 0.00012113 RMS(Int)= 0.21126099 Iteration 80 RMS(Cart)= 0.00018925 RMS(Int)= 0.31054808 Iteration 81 RMS(Cart)= 0.00012727 RMS(Int)= 0.20530721 Iteration 82 RMS(Cart)= 0.00019608 RMS(Int)= 0.31805376 Iteration 83 RMS(Cart)= 0.00012304 RMS(Int)= 0.31021571 Iteration 84 RMS(Cart)= 0.00012387 RMS(Int)= 0.21223830 Iteration 85 RMS(Cart)= 0.00018671 RMS(Int)= 0.30993956 Iteration 86 RMS(Cart)= 0.00012869 RMS(Int)= 0.20213799 Iteration 87 RMS(Cart)= 0.00020164 RMS(Int)= 0.32133201 Iteration 88 RMS(Cart)= 0.00011996 RMS(Int)= 0.31505956 Iteration 89 RMS(Cart)= 0.00011918 RMS(Int)= 0.20636056 Iteration 90 RMS(Cart)= 0.00019581 RMS(Int)= 0.31646060 Iteration 91 RMS(Cart)= 0.00012284 RMS(Int)= 0.29766876 Iteration 92 RMS(Cart)= 0.00013652 RMS(Int)= 0.22575851 Iteration 93 RMS(Cart)= 0.00016542 RMS(Int)= 0.29218478 Iteration 94 RMS(Cart)= 0.00014477 RMS(Int)= 0.23056913 Iteration 95 RMS(Cart)= 0.00015595 RMS(Int)= 0.28932350 Iteration 96 RMS(Cart)= 0.00014862 RMS(Int)= 0.23309529 Iteration 97 RMS(Cart)= 0.00015265 RMS(Int)= 0.28715856 Iteration 98 RMS(Cart)= 0.00015154 RMS(Int)= 0.23525718 Iteration 99 RMS(Cart)= 0.00015498 RMS(Int)= 0.28496673 Iteration100 RMS(Cart)= 0.00015444 RMS(Int)= 0.23746615 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 5.58D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01076156 RMS(Int)= 0.00632893 SLEqS3 Cycle: 30 Max:0.766730E-01 RMS: 10668.1 Conv:0.623625E-01 Iteration 2 RMS(Cart)= 0.00116515 RMS(Int)= 0.00621968 SLEqS3 Cycle: 571 Max:0.619793E-02 RMS:0.161772E-02 Conv:0.360403E-02 SLEqS3 Cycle: 268 Max:0.727185E-02 RMS:0.177413E-02 Conv:0.360403E-02 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.52356826 New curvilinear step failed, DQL= 5.31D+00 SP=-5.78D-01. ITry= 8 IFail=1 DXMaxC= 6.57D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00717437 RMS(Int)= 0.00421965 SLEqS3 Cycle: 30 Max:0.510878E-01 RMS: 7128.13 Conv:0.416579E-01 Iteration 2 RMS(Cart)= 0.00077997 RMS(Int)= 0.00414662 SLEqS3 Cycle: 15 Max:0.501040E-01 RMS: 601.565 Conv:0.351533E-02 Iteration 3 RMS(Cart)= 0.00044581 RMS(Int)= 0.00412395 SLEqS3 Cycle: 127 Max:0.170578E-01 RMS:0.399003E-02 Conv:0.313586E-03 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.52357367 ITry= 9 IFail=0 DXMaxC= 4.39D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67630 0.00482 0.00000 -0.01428 -0.00211 2.67419 R2 2.60542 0.00529 0.00000 0.01493 0.00286 2.60829 R3 2.88298 -0.01991 0.00000 -0.06929 -0.01060 2.87239 R4 2.60641 0.00500 0.00000 0.01454 0.00239 2.60880 R5 2.87056 -0.01757 0.00000 -0.05741 -0.01450 2.85606 R6 2.66357 -0.00058 0.00000 0.00047 -0.00049 2.66307 R7 2.06043 -0.00086 0.00000 -0.00581 -0.00102 2.05941 R8 2.62639 0.00242 0.00000 0.00978 0.00223 2.62862 R9 2.06319 -0.00109 0.00000 -0.00681 -0.00134 2.06185 R10 2.66393 -0.00078 0.00000 -0.00046 0.00060 2.66453 R11 2.06344 -0.00114 0.00000 -0.00702 -0.00152 2.06192 R12 2.06079 -0.00080 0.00000 -0.00557 -0.00125 2.05953 R13 2.13561 -0.00748 0.00000 -0.01298 -0.00268 2.13293 R14 2.14536 -0.00870 0.00000 -0.01591 -0.00326 2.14210 R15 3.23569 0.04484 0.00000 0.15802 0.00002 3.23570 R16 2.13614 -0.00574 0.00000 -0.00639 -0.00119 2.13494 R17 2.14207 -0.00681 0.00000 -0.00891 -0.00169 2.14039 R18 3.20227 0.05711 0.00000 0.17027 0.03165 3.23392 R19 2.90243 -0.04207 0.00000 -0.05769 0.00001 2.90245 R20 3.01897 -0.07274 0.00000 -0.14053 -0.02817 2.99080 A1 2.10417 -0.00095 0.00000 0.00555 -0.00038 2.10378 A2 1.91774 0.01123 0.00000 0.02894 0.00648 1.92423 A3 2.26127 -0.01028 0.00000 -0.03449 -0.00610 2.25517 A4 2.10880 -0.00104 0.00000 0.00262 0.00231 2.11111 A5 1.92107 0.00957 0.00000 0.02669 0.00259 1.92366 A6 2.25323 -0.00853 0.00000 -0.02933 -0.00489 2.24834 A7 2.07104 0.00020 0.00000 -0.00551 -0.00176 2.06928 A8 2.11425 0.00022 0.00000 0.00536 0.00134 2.11559 A9 2.09789 -0.00042 0.00000 0.00015 0.00042 2.09832 A10 2.10428 0.00083 0.00000 0.00214 0.00019 2.10448 A11 2.08173 -0.00057 0.00000 -0.00247 -0.00054 2.08119 A12 2.09717 -0.00026 0.00000 0.00033 0.00035 2.09752 A13 2.10471 0.00086 0.00000 0.00192 0.00094 2.10564 A14 2.09676 -0.00023 0.00000 0.00073 -0.00024 2.09652 A15 2.08172 -0.00063 0.00000 -0.00264 -0.00070 2.08102 A16 2.07336 0.00011 0.00000 -0.00672 -0.00129 2.07207 A17 2.11185 0.00039 0.00000 0.00677 0.00128 2.11313 A18 2.09798 -0.00050 0.00000 -0.00005 0.00001 2.09799 A19 1.86341 0.00440 0.00000 0.03043 0.00627 1.86968 A20 1.85512 0.00454 0.00000 0.03217 0.00721 1.86232 A21 1.98090 -0.00288 0.00000 0.00790 0.00031 1.98121 A22 1.83118 -0.00300 0.00000 -0.03764 -0.00766 1.82352 A23 1.96721 -0.00099 0.00000 -0.01433 -0.00284 1.96438 A24 1.95550 -0.00156 0.00000 -0.01764 -0.00306 1.95243 A25 1.85451 0.00520 0.00000 0.03085 0.00898 1.86349 A26 1.88135 0.00443 0.00000 0.02230 0.00520 1.88656 A27 1.99390 -0.00664 0.00000 0.00073 -0.00535 1.98856 A28 1.82702 -0.00448 0.00000 -0.04854 -0.01038 1.81664 A29 1.95970 0.00037 0.00000 -0.00991 -0.00118 1.95853 A30 1.93732 0.00154 0.00000 0.00234 0.00268 1.94000 A31 1.61044 -0.01130 0.00000 -0.06446 -0.00403 1.60641 A32 3.14159 0.00695 0.00000 0.07861 0.00000 3.14159 A33 1.50348 0.00349 0.00000 -0.00452 -0.00959 1.49389 A34 1.53115 0.00359 0.00000 -0.02264 0.00403 1.53518 A35 1.63811 0.00429 0.00000 0.09240 0.00959 1.64770 A36 3.11392 -0.00781 0.00000 -0.06898 -0.01362 3.10030 A37 3.11107 0.00032 0.00000 0.00774 0.00111 3.11218 D1 0.00226 0.00007 0.00000 0.00064 -0.00010 0.00216 D2 3.13162 -0.00025 0.00000 -0.00110 0.00008 3.13170 D3 -3.13583 0.00017 0.00000 -0.00015 -0.00041 -3.13625 D4 -0.00647 -0.00015 0.00000 -0.00188 -0.00024 -0.00671 D5 0.00150 -0.00002 0.00000 -0.00077 -0.00012 0.00139 D6 -3.14069 0.00000 0.00000 -0.00052 -0.00011 -3.14079 D7 3.13882 -0.00009 0.00000 0.00035 0.00030 3.13912 D8 -0.00337 -0.00007 0.00000 0.00061 0.00031 -0.00306 D9 2.16001 -0.00044 0.00000 0.00689 0.00134 2.16135 D10 -2.17535 0.00007 0.00000 -0.00833 -0.00139 -2.17674 D11 -0.01813 -0.00049 0.00000 -0.00255 0.00011 -0.01802 D12 -0.97767 -0.00035 0.00000 0.00589 0.00096 -0.97671 D13 0.97016 0.00016 0.00000 -0.00934 -0.00176 0.96840 D14 3.12737 -0.00041 0.00000 -0.00355 -0.00026 3.12711 D15 -0.00466 -0.00008 0.00000 -0.00018 0.00023 -0.00443 D16 3.13743 -0.00006 0.00000 -0.00008 0.00022 3.13764 D17 -3.13145 0.00015 0.00000 0.00143 -0.00006 -3.13150 D18 0.01064 0.00018 0.00000 0.00153 -0.00007 0.01057 D19 -2.14121 0.00050 0.00000 -0.00549 -0.00170 -2.14291 D20 2.19128 0.00124 0.00000 0.02571 0.00364 2.19493 D21 0.02937 0.00046 0.00000 0.00528 -0.00008 0.02929 D22 0.98685 0.00023 0.00000 -0.00707 -0.00144 0.98541 D23 -0.96384 0.00097 0.00000 0.02413 0.00391 -0.95993 D24 -3.12576 0.00019 0.00000 0.00371 0.00019 -3.12557 D25 0.00339 0.00004 0.00000 -0.00011 -0.00016 0.00323 D26 -3.13981 0.00004 0.00000 0.00027 -0.00002 -3.13983 D27 -3.13869 0.00002 0.00000 -0.00021 -0.00014 -3.13884 D28 0.00129 0.00002 0.00000 0.00018 -0.00001 0.00129 D29 0.00032 0.00001 0.00000 -0.00005 -0.00006 0.00026 D30 3.14023 0.00000 0.00000 0.00047 0.00015 3.14038 D31 -3.13966 0.00001 0.00000 -0.00044 -0.00019 -3.13985 D32 0.00026 0.00000 0.00000 0.00008 0.00001 0.00027 D33 -0.00276 -0.00002 0.00000 0.00049 0.00019 -0.00257 D34 3.13942 -0.00004 0.00000 0.00023 0.00018 3.13961 D35 3.14049 -0.00001 0.00000 -0.00003 -0.00001 3.14048 D36 -0.00051 -0.00003 0.00000 -0.00029 -0.00002 -0.00053 D37 0.03016 0.00035 0.00000 0.00347 -0.00027 0.02989 D38 -2.81251 0.00006 0.00000 -0.00588 3.14004 0.32753 D39 -3.08091 0.00004 0.00000 -0.00426 -0.00138 -3.08229 D40 -2.09095 -0.00254 0.00000 -0.03193 -0.00666 -2.09760 D41 1.34957 -0.00283 0.00000 -0.04128 3.13365 -1.79997 D42 1.08117 -0.00286 0.00000 -0.03967 -0.00777 1.07340 D43 2.13151 0.00305 0.00000 0.03823 0.00711 2.13862 D44 -0.71116 0.00277 0.00000 0.02888 -3.13577 2.43626 D45 -0.97956 0.00274 0.00000 0.03050 0.00600 -0.97356 D46 -0.03422 -0.00033 0.00000 -0.00435 0.00019 -0.03403 D47 3.10737 0.00204 0.00000 0.02251 0.00019 3.10757 D48 2.07909 0.00189 0.00000 0.02953 0.00720 2.08629 D49 -1.06250 0.00427 0.00000 0.05639 0.00720 -1.05530 D50 -2.16579 -0.00249 0.00000 -0.03614 -0.00480 -2.17060 D51 0.97580 -0.00012 0.00000 -0.00928 -0.00480 0.97100 Item Value Threshold Converged? Maximum Force 0.072739 0.000450 NO RMS Force 0.011497 0.000300 NO Maximum Displacement 0.043863 0.001800 NO RMS Displacement 0.007062 0.001200 NO Predicted change in Energy=-8.384330D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591156 -0.443237 -0.009850 2 6 0 -3.176115 -0.455711 -0.018426 3 6 0 -2.455484 0.721746 -0.007548 4 6 0 -3.159517 1.942435 0.006878 5 6 0 -4.550428 1.957054 0.013918 6 6 0 -5.281876 0.751626 0.007078 7 6 0 -5.129859 -1.864557 -0.017328 8 6 0 -2.666344 -1.878499 -0.022684 9 1 0 -1.365705 0.716983 -0.010410 10 1 0 -2.601100 2.879762 0.013892 11 1 0 -5.087989 2.906486 0.026231 12 1 0 -6.371529 0.771405 0.014535 13 1 0 -5.803896 -1.969242 0.881937 14 1 0 -1.999568 -1.988575 0.882667 15 1 0 -1.960696 -1.996672 -0.900738 16 1 0 -5.828881 -1.943358 -0.906198 17 16 0 -3.904260 -3.059442 -0.061969 18 8 0 -2.804891 -4.131262 -0.102014 19 8 0 -5.092858 -4.101321 -0.142875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415122 0.000000 3 C 2.432753 1.380519 0.000000 4 C 2.782319 2.398337 1.409238 0.000000 5 C 2.400754 2.776908 2.432126 1.391006 0.000000 6 C 1.380246 2.427456 2.826588 2.433605 1.410007 7 C 1.520002 2.408726 3.720395 4.286726 3.865414 8 C 2.401051 1.511361 2.608825 3.852743 4.273474 9 H 3.427775 2.157049 1.089793 2.172509 3.417723 10 H 3.873398 3.384829 2.163029 1.091082 2.156681 11 H 3.386560 3.868026 3.421157 2.156101 1.091121 12 H 2.155384 3.423094 3.916423 3.418829 2.173056 13 H 2.143528 3.163330 4.386851 4.802050 4.211940 14 H 3.146583 2.132112 2.888976 4.191101 4.778033 15 H 3.182163 2.151809 2.903860 4.216338 4.814069 16 H 2.141439 3.168343 4.392056 4.801936 4.206455 17 S 2.705378 2.703980 4.049605 5.057485 5.058510 18 O 4.098873 3.695195 4.866487 6.085015 6.334661 19 O 3.694722 4.120663 5.498730 6.347221 6.084629 6 7 8 9 10 6 C 0.000000 7 C 2.620709 0.000000 8 C 3.709374 2.463561 0.000000 9 H 3.916363 4.564345 2.903160 0.000000 10 H 3.422802 5.376258 4.758849 2.490864 0.000000 11 H 2.163650 4.771425 5.363100 4.318641 2.487063 12 H 1.089858 2.913941 4.555412 5.006182 4.319874 13 H 2.905341 1.128699 3.266620 5.263993 5.875733 14 H 4.364505 3.259462 1.129764 2.918803 4.981698 15 H 4.405396 3.292638 1.132644 2.917297 5.002627 16 H 2.897623 1.133548 3.284273 5.272550 5.876020 17 S 4.053003 1.712261 1.711318 4.550638 6.080964 18 O 5.476308 3.248168 2.258412 5.058174 7.014942 19 O 4.858940 2.240590 3.292925 6.093050 7.414104 11 12 13 14 15 11 H 0.000000 12 H 2.491221 0.000000 13 H 5.001748 2.930143 0.000000 14 H 5.850936 5.242631 3.804377 0.000000 15 H 5.888989 5.287289 4.236610 1.783847 0.000000 16 H 4.993929 2.917559 1.788496 4.226786 3.868556 17 S 6.082869 4.557264 2.384976 2.380535 2.368640 18 O 7.399924 6.063879 3.825770 2.491836 2.430452 19 O 7.009848 5.040162 2.470136 3.883796 3.848940 16 17 18 19 16 H 0.000000 17 S 2.379607 0.000000 18 O 3.818134 1.535908 0.000000 19 O 2.404412 1.582663 2.288528 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 0.808680 0.708468 0.011615 2 6 0 0.816956 -0.706597 0.001901 3 6 0 2.004923 -1.409735 -0.010924 4 6 0 3.215121 -0.687728 -0.019652 5 6 0 3.209317 0.703242 -0.011539 6 6 0 1.993306 1.416779 0.005878 7 6 0 -0.620321 1.226087 0.032423 8 6 0 -0.597955 -1.237361 0.024933 9 1 0 2.016211 -2.499463 -0.014758 10 1 0 4.160557 -1.232220 -0.031491 11 1 0 4.150759 1.254783 -0.017246 12 1 0 1.997121 2.506600 0.014014 13 1 0 -0.717363 1.897882 0.934219 14 1 0 -0.680450 -1.906315 0.931608 15 1 0 -0.722822 -1.944075 -0.851336 16 1 0 -0.726800 1.924478 -0.854054 17 16 0 -1.797607 -0.017026 0.009928 18 8 0 -2.853638 -1.132105 -0.010250 19 8 0 -2.858320 1.156082 -0.049452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7506001 0.6476625 0.5278351 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 338.0216960862 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000028 -0.000087 Ang= -0.01 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) = 0.402452737886E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0012 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 0.002318621 -0.021461733 0.000272307 2 6 -0.003569031 -0.019376241 -0.000023625 3 6 0.004520801 0.003412686 -0.000294603 4 6 0.002153069 -0.000135557 0.000032121 5 6 -0.002501328 -0.000519942 0.000065233 6 6 -0.004883719 0.003564046 -0.000131126 7 6 -0.031436625 0.067726988 0.001897865 8 6 0.037731829 0.058132939 0.000606368 9 1 -0.000752024 0.000191437 -0.000040143 10 1 -0.000390682 -0.000682060 -0.000026057 11 1 0.000290512 -0.000750758 -0.000028446 12 1 0.000649239 0.000318135 0.000005097 13 1 0.000617083 -0.003991058 -0.008164622 14 1 -0.000462751 -0.003990216 -0.007650054 15 1 -0.001251151 -0.001965702 0.008323308 16 1 0.001338447 -0.004327978 0.009024458 17 16 -0.024271490 -0.151083869 -0.010672144 18 8 -0.028665075 0.032788879 0.003365923 19 8 0.048564276 0.042150004 0.003438140 ------------------------------------------------------------------- Cartesian Forces: Max 0.151083869 RMS 0.026897321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064395742 RMS 0.010597691 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.81D-03 DEPred=-8.38D-01 R= 5.74D-03 Trust test= 5.74D-03 RLast= 5.43D+00 DXMaxT set to 4.24D-01 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03341 0.01635 0.01657 0.01917 0.02085 Eigenvalues --- 0.02127 0.02134 0.02188 0.02223 0.02241 Eigenvalues --- 0.03967 0.04699 0.05125 0.05479 0.06486 Eigenvalues --- 0.07685 0.08489 0.10740 0.11645 0.11794 Eigenvalues --- 0.11847 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.18507 0.22000 0.22585 0.24081 0.24658 Eigenvalues --- 0.25863 0.33621 0.33654 0.33795 0.33804 Eigenvalues --- 0.34980 0.36437 0.37208 0.37230 0.37230 Eigenvalues --- 0.39564 0.39969 0.41952 0.43043 0.43735 Eigenvalues --- 0.46211 0.47677 0.50355 0.72787 0.88865 Eigenvalues --- 1.05981 RFO step: Lambda=-6.20939854D-02 EMin=-3.34063652D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.423 SLEqS3 Cycle: 45 Max:0.228437 RMS: 10055.9 Conv:0.587625E-01 Iteration 1 RMS(Cart)= 0.00317893 RMS(Int)= 0.03976018 SLEqS3 Cycle: 30 Max:0.189005 RMS: 61.3689 Conv:0.358720E-03 Iteration 2 RMS(Cart)= 0.00791397 RMS(Int)= 0.03602632 SLEqS3 Cycle: 37 Max:0.181283 RMS:0.436281E-01 Conv:0.122117E-02 Iteration 3 RMS(Cart)= 0.00008126 RMS(Int)= 0.03599096 SLEqS3 Cycle: 571 Max:0.265724 RMS:0.460538E-01 Conv:0.146781E-04 SLEqS3 Cycle: 571 Max:0.263170 RMS:0.454639E-01 Conv:0.146781E-04 Iteration 4 RMS(Cart)= 0.03913051 RMS(Int)= 0.02553409 SLEqS3 Cycle: 15 Max:0.266219 RMS: 861.856 Conv:0.503825E-02 Iteration 5 RMS(Cart)= 0.00360724 RMS(Int)= 0.02528872 SLEqS3 Cycle: 30 Max:0.265308 RMS: 150.021 Conv:0.877106E-03 Iteration 6 RMS(Cart)= 0.00242959 RMS(Int)= 0.02518166 SLEqS3 Cycle: 15 Max:0.265399 RMS: 90.6538 Conv:0.530060E-03 Iteration 7 RMS(Cart)= 0.00167176 RMS(Int)= 0.02512687 SLEqS3 Cycle: 30 Max:0.257327 RMS: 20.6816 Conv:0.120985E-03 Iteration 8 RMS(Cart)= 0.00123242 RMS(Int)= 0.02509716 SLEqS3 Cycle: 29 Max:0.257472 RMS:0.454063E-01 Conv:0.464905E-04 Iteration 9 RMS(Cart)= 0.00105684 RMS(Int)= 0.02507868 SLEqS3 Cycle: 30 Max:0.264334 RMS: 8.13121 Conv:0.474614E-04 Iteration 10 RMS(Cart)= 0.00372729 RMS(Int)= 0.02517011 SLEqS3 Cycle: 15 Max:0.246962 RMS: 87.5215 Conv:0.511612E-03 Iteration 11 RMS(Cart)= 0.00309256 RMS(Int)= 0.02508640 SLEqS3 Cycle: 571 Max:0.160820 RMS:0.295380E-01 Conv:0.178917E-03 SLEqS3 Cycle: 571 Max:0.304735E-01 RMS:0.759207E-02 Conv:0.178917E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.95D-02. ITry= 1 IFail=1 DXMaxC= 3.30D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.205593 RMS: 9050.27 Conv:0.528862E-01 Iteration 1 RMS(Cart)= 0.00286104 RMS(Int)= 0.03578433 SLEqS3 Cycle: 30 Max:0.170239 RMS: 53.3442 Conv:0.311804E-03 Iteration 2 RMS(Cart)= 0.00718224 RMS(Int)= 0.03239756 SLEqS3 Cycle: 34 Max:0.163538 RMS:0.381738E-01 Conv:0.926720E-03 Iteration 3 RMS(Cart)= 0.00405716 RMS(Int)= 0.03060558 SLEqS3 Cycle: 29 Max:0.169650 RMS:0.408047E-01 Conv:0.108013E-02 Iteration 4 RMS(Cart)= 0.00275898 RMS(Int)= 0.03181397 SLEqS3 Cycle: 30 Max:0.170157 RMS: 105.021 Conv:0.613876E-03 Iteration 5 RMS(Cart)= 0.00360594 RMS(Int)= 0.03024860 SLEqS3 Cycle: 571 Max:0.210339 RMS:0.373717E-01 Conv:0.277231E-05 SLEqS3 Cycle: 571 Max:0.210436 RMS:0.373719E-01 Conv:0.277231E-05 Iteration 6 RMS(Cart)= 0.02055798 RMS(Int)= 0.02382435 SLEqS3 Cycle: 571 Max:0.312232E-01 RMS:0.661530E-02 Conv:0.535180E-03 SLEqS3 Cycle: 571 Max:0.325182E-01 RMS:0.717388E-02 Conv:0.535180E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-4.83D-03. ITry= 2 IFail=1 DXMaxC= 2.35D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.182750 RMS: 8044.68 Conv:0.470100E-01 Iteration 1 RMS(Cart)= 0.00254314 RMS(Int)= 0.03180843 SLEqS3 Cycle: 59 Max:0.151744 RMS:0.361627E-01 Conv:0.267836E-03 Iteration 2 RMS(Cart)= 0.00491404 RMS(Int)= 0.02946829 SLEqS3 Cycle: 37 Max:0.137936 RMS: 111.560 Conv:0.652178E-03 Iteration 3 RMS(Cart)= 0.01250691 RMS(Int)= 0.02432233 SLEqS3 Cycle: 36 Max:0.203920 RMS:0.350660E-01 Conv:0.223370E-02 Iteration 4 RMS(Cart)= 0.01982669 RMS(Int)= 0.02034312 SLEqS3 Cycle: 29 Max:0.218150 RMS:0.389097E-01 Conv:0.114227E-02 Iteration 5 RMS(Cart)= 0.00092160 RMS(Int)= 0.02028315 SLEqS3 Cycle: 30 Max:0.203832 RMS: 81.3671 Conv:0.475581E-03 Iteration 6 RMS(Cart)= 0.00119098 RMS(Int)= 0.02021757 SLEqS3 Cycle: 571 Max:0.199563 RMS:0.345787E-01 Conv:0.156863E-04 SLEqS3 Cycle: 571 Max:0.200622 RMS:0.348199E-01 Conv:0.156863E-04 Iteration 7 RMS(Cart)= 0.00176578 RMS(Int)= 0.02014170 SLEqS3 Cycle: 144 Max:0.992236E-01 RMS:0.236579E-01 Conv:0.250189E-03 Iteration 8 RMS(Cart)= 0.00000477 RMS(Int)= 0.52359051 Iteration 9 RMS(Cart)= 0.01594305 RMS(Int)= 0.51697388 Iteration 10 RMS(Cart)= 0.00739549 RMS(Int)= 0.51435367 Iteration 11 RMS(Cart)= 0.00045385 RMS(Int)= 0.50495821 Iteration 12 RMS(Cart)= 0.01200105 RMS(Int)= 0.47860525 Iteration 13 RMS(Cart)= 0.00245422 RMS(Int)= 0.44532880 Iteration 14 RMS(Cart)= 0.00116250 RMS(Int)= 0.41346996 Iteration 15 RMS(Cart)= 0.00101811 RMS(Int)= 0.38614528 Iteration 16 RMS(Cart)= 0.00067929 RMS(Int)= 0.37000640 Iteration 17 RMS(Cart)= 0.00027490 RMS(Int)= 0.36451771 Iteration 18 RMS(Cart)= 0.00017911 RMS(Int)= 0.36104902 Iteration 19 RMS(Cart)= 0.00015296 RMS(Int)= 0.35808476 Iteration 20 RMS(Cart)= 0.00014140 RMS(Int)= 0.35532441 Iteration 21 RMS(Cart)= 0.00013505 RMS(Int)= 0.35266121 Iteration 22 RMS(Cart)= 0.00013118 RMS(Int)= 0.35004153 Iteration 23 RMS(Cart)= 0.00012875 RMS(Int)= 0.34742943 Iteration 24 RMS(Cart)= 0.00012728 RMS(Int)= 0.34479218 Iteration 25 RMS(Cart)= 0.00012653 RMS(Int)= 0.34208930 Iteration 26 RMS(Cart)= 0.00012617 RMS(Int)= 0.33925449 Iteration 27 RMS(Cart)= 0.00012763 RMS(Int)= 0.33613329 Iteration 28 RMS(Cart)= 0.00012979 RMS(Int)= 0.33218475 Iteration 29 RMS(Cart)= 0.00013516 RMS(Int)= 0.31424715 Iteration 30 RMS(Cart)= 0.00019503 RMS(Int)= 0.21048351 Iteration 31 RMS(Cart)= 0.00028504 RMS(Int)= 0.31336087 Iteration 32 RMS(Cart)= 0.00020080 RMS(Int)= 0.20912747 Iteration 33 RMS(Cart)= 0.00028558 RMS(Int)= 0.31549347 Iteration 34 RMS(Cart)= 0.00020277 RMS(Int)= 0.17293768 Iteration 35 RMS(Cart)= 0.00033202 RMS(Int)= 0.35210075 Iteration 36 RMS(Cart)= 0.00007652 RMS(Int)= 0.34925453 Iteration 37 RMS(Cart)= 0.00008072 RMS(Int)= 0.34604485 Iteration 38 RMS(Cart)= 0.00008612 RMS(Int)= 0.34153424 Iteration 39 RMS(Cart)= 0.00009603 RMS(Int)= 0.17471485 Iteration 40 RMS(Cart)= 0.00033022 RMS(Int)= 0.35029926 Iteration 41 RMS(Cart)= 0.00008201 RMS(Int)= 0.34736623 Iteration 42 RMS(Cart)= 0.00008622 RMS(Int)= 0.34393009 Iteration 43 RMS(Cart)= 0.00009216 RMS(Int)= 0.33794056 Iteration 44 RMS(Cart)= 0.00010714 RMS(Int)= 0.18515657 Iteration 45 RMS(Cart)= 0.00031621 RMS(Int)= 0.33971323 Iteration 46 RMS(Cart)= 0.00011541 RMS(Int)= 0.33586361 Iteration 47 RMS(Cart)= 0.00012120 RMS(Int)= 0.32258261 Iteration 48 RMS(Cart)= 0.00016256 RMS(Int)= 0.20203449 Iteration 49 RMS(Cart)= 0.00029518 RMS(Int)= 0.32232646 Iteration 50 RMS(Cart)= 0.00017275 RMS(Int)= 0.18374438 Iteration 51 RMS(Cart)= 0.00031750 RMS(Int)= 0.34123577 Iteration 52 RMS(Cart)= 0.00011286 RMS(Int)= 0.33779834 Iteration 53 RMS(Cart)= 0.00011721 RMS(Int)= 0.33208739 Iteration 54 RMS(Cart)= 0.00012995 RMS(Int)= 0.19045105 Iteration 55 RMS(Cart)= 0.00030904 RMS(Int)= 0.33438403 Iteration 56 RMS(Cart)= 0.00013399 RMS(Int)= 0.32975781 Iteration 57 RMS(Cart)= 0.00014174 RMS(Int)= 0.18623795 Iteration 58 RMS(Cart)= 0.00031374 RMS(Int)= 0.33870944 Iteration 59 RMS(Cart)= 0.00012097 RMS(Int)= 0.33500526 Iteration 60 RMS(Cart)= 0.00012590 RMS(Int)= 0.32611566 Iteration 61 RMS(Cart)= 0.00015029 RMS(Int)= 0.19810337 Iteration 62 RMS(Cart)= 0.00029972 RMS(Int)= 0.32647808 Iteration 63 RMS(Cart)= 0.00015926 RMS(Int)= 0.31294909 Iteration 64 RMS(Cart)= 0.00020094 RMS(Int)= 0.21163042 Iteration 65 RMS(Cart)= 0.00028345 RMS(Int)= 0.31228093 Iteration 66 RMS(Cart)= 0.00020924 RMS(Int)= 0.21022086 Iteration 67 RMS(Cart)= 0.00028396 RMS(Int)= 0.31437386 Iteration 68 RMS(Cart)= 0.00020598 RMS(Int)= 0.19022942 Iteration 69 RMS(Cart)= 0.00030869 RMS(Int)= 0.33472272 Iteration 70 RMS(Cart)= 0.00013563 RMS(Int)= 0.33069721 Iteration 71 RMS(Cart)= 0.00014098 RMS(Int)= 0.30479501 Iteration 72 RMS(Cart)= 0.00007676 RMS(Int)= 0.21999404 Iteration 73 RMS(Cart)= 0.00027126 RMS(Int)= 0.30472373 Iteration 74 RMS(Cart)= 0.00024667 RMS(Int)= 0.20915823 Iteration 75 RMS(Cart)= 0.00028394 RMS(Int)= 0.31567961 Iteration 76 RMS(Cart)= 0.00020478 RMS(Int)= 0.30249689 Iteration 77 RMS(Cart)= 0.00024452 RMS(Int)= 0.22202480 Iteration 78 RMS(Cart)= 0.00027117 RMS(Int)= 0.30079361 Iteration 79 RMS(Cart)= 0.00025129 RMS(Int)= 0.22337850 Iteration 80 RMS(Cart)= 0.00026918 RMS(Int)= 0.30004447 Iteration 81 RMS(Cart)= 0.00025758 RMS(Int)= 0.22386004 Iteration 82 RMS(Cart)= 0.00026839 RMS(Int)= 0.29981462 Iteration 83 RMS(Cart)= 0.00025944 RMS(Int)= 0.22389722 Iteration 84 RMS(Cart)= 0.00026819 RMS(Int)= 0.29994027 Iteration 85 RMS(Cart)= 0.00025952 RMS(Int)= 0.22358790 Iteration 86 RMS(Cart)= 0.00026842 RMS(Int)= 0.30038749 Iteration 87 RMS(Cart)= 0.00025836 RMS(Int)= 0.22291846 Iteration 88 RMS(Cart)= 0.00026906 RMS(Int)= 0.30119540 Iteration 89 RMS(Cart)= 0.00025556 RMS(Int)= 0.22178043 Iteration 90 RMS(Cart)= 0.00027021 RMS(Int)= 0.30248696 Iteration 91 RMS(Cart)= 0.00025124 RMS(Int)= 0.21989835 Iteration 92 RMS(Cart)= 0.00027219 RMS(Int)= 0.30454023 Iteration 93 RMS(Cart)= 0.00024412 RMS(Int)= 0.21650874 Iteration 94 RMS(Cart)= 0.00027588 RMS(Int)= 0.30811753 Iteration 95 RMS(Cart)= 0.00023166 RMS(Int)= 0.20727572 Iteration 96 RMS(Cart)= 0.00028525 RMS(Int)= 0.31755922 Iteration 97 RMS(Cart)= 0.00019736 RMS(Int)= 0.30625568 Iteration 98 RMS(Cart)= 0.00022932 RMS(Int)= 0.21815092 Iteration 99 RMS(Cart)= 0.00027550 RMS(Int)= 0.30542908 Iteration100 RMS(Cart)= 0.00023528 RMS(Int)= 0.21814578 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 2.22D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.159906 RMS: 7039.10 Conv:0.411337E-01 Iteration 1 RMS(Cart)= 0.00222525 RMS(Int)= 0.02783251 SLEqS3 Cycle: 59 Max:0.137894 RMS:0.316452E-01 Conv:0.226282E-03 Iteration 2 RMS(Cart)= 0.00320285 RMS(Int)= 0.02629520 SLEqS3 Cycle: 41 Max:0.127995 RMS:0.305015E-01 Conv:0.524791E-03 Iteration 3 RMS(Cart)= 0.00217916 RMS(Int)= 0.02528526 SLEqS3 Cycle: 571 Max:0.163013 RMS:0.280148E-01 Conv:0.523098E-05 SLEqS3 Cycle: 571 Max:0.171906 RMS:0.293001E-01 Conv:0.523098E-05 Iteration 4 RMS(Cart)= 0.02804806 RMS(Int)= 0.01786677 SLEqS3 Cycle: 15 Max:0.172802 RMS: 1166.09 Conv:0.681637E-02 Iteration 5 RMS(Cart)= 0.00265097 RMS(Int)= 0.01770367 SLEqS3 Cycle: 30 Max:0.179711 RMS: 520.867 Conv:0.304466E-02 Iteration 6 RMS(Cart)= 0.00166451 RMS(Int)= 0.01763050 SLEqS3 Cycle: 491 Max:0.839214E-01 RMS:0.199781E-01 Conv:0.304218E-03 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.52355090 ITry= 4 IFail=0 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67419 0.00487 0.00000 -0.00392 -0.01963 2.65456 R2 2.60829 0.00460 0.00000 0.01332 0.00885 2.61714 R3 2.87239 -0.01753 0.00000 -0.06619 -0.04394 2.82844 R4 2.60880 0.00462 0.00000 0.01024 0.00564 2.61444 R5 2.85606 -0.01344 0.00000 -0.07214 -0.06661 2.78945 R6 2.66307 -0.00070 0.00000 0.00231 -0.00058 2.66249 R7 2.05941 -0.00075 0.00000 -0.00514 -0.00307 2.05634 R8 2.62862 0.00150 0.00000 0.01507 0.01118 2.63980 R9 2.06185 -0.00079 0.00000 -0.00846 -0.00583 2.05602 R10 2.66453 -0.00159 0.00000 0.00948 0.00879 2.67332 R11 2.06192 -0.00080 0.00000 -0.00913 -0.00683 2.05509 R12 2.05953 -0.00064 0.00000 -0.00580 -0.00459 2.05494 R13 2.13293 -0.00650 0.00000 -0.01547 -0.01112 2.12181 R14 2.14210 -0.00760 0.00000 -0.01810 -0.01296 2.12913 R15 3.23570 0.04736 0.00000 0.08361 0.00013 3.23583 R16 2.13494 -0.00601 0.00000 0.00505 0.00385 2.13879 R17 2.14039 -0.00703 0.00000 0.00349 0.00279 2.14318 R18 3.23392 0.04798 0.00000 0.14811 0.11110 3.34502 R19 2.90245 -0.04349 0.00000 -0.01760 0.00011 2.90256 R20 2.99080 -0.06440 0.00000 -0.13268 -0.09314 2.89765 A1 2.10378 -0.00060 0.00000 -0.00139 -0.00299 2.10080 A2 1.92423 0.00932 0.00000 0.04619 0.02709 1.95132 A3 2.25517 -0.00872 0.00000 -0.04479 -0.02411 2.23106 A4 2.11111 -0.00190 0.00000 0.01273 0.01717 2.12828 A5 1.92366 0.00944 0.00000 0.02770 0.00542 1.92908 A6 2.24834 -0.00754 0.00000 -0.04036 -0.02258 2.22576 A7 2.06928 0.00059 0.00000 -0.00934 -0.00966 2.05962 A8 2.11559 -0.00010 0.00000 0.00905 0.00766 2.12325 A9 2.09832 -0.00049 0.00000 0.00029 0.00200 2.10031 A10 2.10448 0.00088 0.00000 0.00088 -0.00170 2.10278 A11 2.08119 -0.00046 0.00000 -0.00497 -0.00292 2.07827 A12 2.09752 -0.00043 0.00000 0.00409 0.00462 2.10214 A13 2.10564 0.00070 0.00000 0.00453 0.00348 2.10912 A14 2.09652 -0.00023 0.00000 0.00078 0.00000 2.09652 A15 2.08102 -0.00047 0.00000 -0.00531 -0.00348 2.07754 A16 2.07207 0.00032 0.00000 -0.00740 -0.00630 2.06577 A17 2.11313 0.00018 0.00000 0.00773 0.00580 2.11892 A18 2.09799 -0.00050 0.00000 -0.00033 0.00051 2.09850 A19 1.86968 0.00415 0.00000 0.02930 0.01493 1.88461 A20 1.86232 0.00416 0.00000 0.03832 0.01793 1.88025 A21 1.98121 -0.00304 0.00000 -0.02905 0.00129 1.98249 A22 1.82352 -0.00292 0.00000 -0.02584 -0.01519 1.80833 A23 1.96438 -0.00073 0.00000 -0.00422 -0.00760 1.95678 A24 1.95243 -0.00120 0.00000 -0.00498 -0.01094 1.94149 A25 1.86349 0.00468 0.00000 0.02680 0.00884 1.87233 A26 1.88656 0.00438 0.00000 0.00085 0.00195 1.88851 A27 1.98856 -0.00503 0.00000 -0.03552 -0.01075 1.97780 A28 1.81664 -0.00372 0.00000 -0.04831 -0.03257 1.78407 A29 1.95853 -0.00030 0.00000 0.01661 0.01124 1.96976 A30 1.94000 0.00041 0.00000 0.03773 0.01896 1.95896 A31 1.60641 -0.01071 0.00000 -0.00884 -0.02299 1.58342 A32 3.14159 -0.00931 0.00000 0.15513 0.00000 3.14159 A33 1.49389 0.00687 0.00000 -0.16305 -0.07327 1.42062 A34 1.53518 0.00183 0.00000 0.15689 0.02299 1.55817 A35 1.64770 0.00209 0.00000 0.01374 0.07327 1.72097 A36 3.10030 -0.00384 0.00000 -0.17189 -0.09626 3.00405 A37 3.11218 0.00036 0.00000 -0.00072 0.00216 3.11434 D1 0.00216 0.00008 0.00000 -0.00141 -0.00006 0.00210 D2 3.13170 -0.00024 0.00000 0.00410 0.00091 3.13260 D3 -3.13625 0.00018 0.00000 -0.00237 -0.00010 -3.13635 D4 -0.00671 -0.00014 0.00000 0.00314 0.00087 -0.00584 D5 0.00139 -0.00002 0.00000 -0.00056 -0.00035 0.00104 D6 -3.14079 0.00000 0.00000 -0.00032 -0.00017 -3.14096 D7 3.13912 -0.00010 0.00000 0.00081 -0.00019 3.13893 D8 -0.00306 -0.00008 0.00000 0.00105 -0.00001 -0.00307 D9 2.16135 -0.00038 0.00000 0.00135 0.00173 2.16308 D10 -2.17674 0.00001 0.00000 0.00217 -0.00056 -2.17730 D11 -0.01802 -0.00048 0.00000 0.00465 -0.00059 -0.01861 D12 -0.97671 -0.00030 0.00000 0.00015 0.00163 -0.97508 D13 0.96840 0.00009 0.00000 0.00098 -0.00067 0.96773 D14 3.12711 -0.00039 0.00000 0.00345 -0.00069 3.12642 D15 -0.00443 -0.00009 0.00000 0.00256 0.00046 -0.00397 D16 3.13764 -0.00007 0.00000 0.00286 0.00072 3.13836 D17 -3.13150 0.00016 0.00000 -0.00469 -0.00096 -3.13246 D18 0.01057 0.00019 0.00000 -0.00439 -0.00071 0.00986 D19 -2.14291 0.00082 0.00000 -0.02851 -0.01570 -2.15861 D20 2.19493 0.00091 0.00000 0.01384 0.01660 2.21152 D21 0.02929 0.00056 0.00000 -0.01103 -0.00195 0.02734 D22 0.98541 0.00053 0.00000 -0.02192 -0.01429 0.97112 D23 -0.95993 0.00062 0.00000 0.02043 0.01800 -0.94194 D24 -3.12557 0.00027 0.00000 -0.00444 -0.00054 -3.12611 D25 0.00323 0.00005 0.00000 -0.00181 -0.00048 0.00275 D26 -3.13983 0.00004 0.00000 -0.00040 0.00009 -3.13974 D27 -3.13884 0.00003 0.00000 -0.00210 -0.00073 -3.13956 D28 0.00129 0.00002 0.00000 -0.00070 -0.00016 0.00113 D29 0.00026 0.00001 0.00000 -0.00015 0.00003 0.00029 D30 3.14038 -0.00001 0.00000 0.00114 0.00048 3.14086 D31 -3.13985 0.00002 0.00000 -0.00157 -0.00054 -3.14039 D32 0.00027 0.00000 0.00000 -0.00028 -0.00009 0.00018 D33 -0.00257 -0.00003 0.00000 0.00133 0.00037 -0.00220 D34 3.13961 -0.00005 0.00000 0.00109 0.00019 3.13980 D35 3.14048 -0.00001 0.00000 0.00004 -0.00008 3.14041 D36 -0.00053 -0.00003 0.00000 -0.00020 -0.00026 -0.00078 D37 0.02989 0.00042 0.00000 -0.01008 -0.00116 0.02873 D38 0.32753 0.00010 0.00000 -0.00497 3.14044 -2.81521 D39 -3.08229 0.00006 0.00000 -0.00935 -0.00333 -3.08561 D40 -2.09760 -0.00223 0.00000 -0.02370 -0.01612 -2.11372 D41 -1.79997 -0.00255 0.00000 -0.01860 3.12548 1.32552 D42 1.07340 -0.00259 0.00000 -0.02298 -0.01828 1.05512 D43 2.13862 0.00278 0.00000 0.01531 0.01507 2.15368 D44 2.43626 0.00245 0.00000 0.02042 -3.12652 -0.69026 D45 -0.97356 0.00242 0.00000 0.01603 0.01290 -0.96066 D46 -0.03403 -0.00041 0.00000 0.01217 0.00166 -0.03237 D47 3.10757 0.00232 0.00000 -0.03327 0.00166 3.10923 D48 2.08629 0.00180 0.00000 0.03386 0.01393 2.10022 D49 -1.05530 0.00453 0.00000 -0.01158 0.01393 -1.04137 D50 -2.17060 -0.00278 0.00000 0.00822 -0.00753 -2.17812 D51 0.97100 -0.00005 0.00000 -0.03722 -0.00753 0.96347 Item Value Threshold Converged? Maximum Force 0.064396 0.000450 NO RMS Force 0.010598 0.000300 NO Maximum Displacement 0.229118 0.001800 NO RMS Displacement 0.034278 0.001200 NO Predicted change in Energy=-5.224168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577742 -0.470334 -0.010820 2 6 0 -3.173044 -0.463668 -0.018080 3 6 0 -2.446606 0.713718 -0.006780 4 6 0 -3.157863 1.929855 0.007600 5 6 0 -4.554769 1.933714 0.013543 6 6 0 -5.283458 0.721189 0.005638 7 6 0 -5.127091 -1.862603 -0.018510 8 6 0 -2.648886 -1.843575 -0.023184 9 1 0 -1.358441 0.713375 -0.009479 10 1 0 -2.603957 2.866272 0.014872 11 1 0 -5.097877 2.875819 0.025336 12 1 0 -6.370769 0.735733 0.012052 13 1 0 -5.804282 -1.972924 0.870282 14 1 0 -1.964628 -1.946539 0.872449 15 1 0 -1.925506 -1.944587 -0.890798 16 1 0 -5.826622 -1.950602 -0.897340 17 16 0 -3.919278 -3.075559 -0.063186 18 8 0 -2.835864 -4.163587 -0.103262 19 8 0 -5.155471 -3.980077 -0.133235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404733 0.000000 3 C 2.437978 1.383502 0.000000 4 C 2.788782 2.393709 1.408929 0.000000 5 C 2.404281 2.767238 2.435806 1.396924 0.000000 6 C 1.384931 2.420392 2.836888 2.445206 1.414661 7 C 1.496749 2.403190 3.717871 4.273322 3.839349 8 C 2.367790 1.476113 2.565333 3.807726 4.231034 9 H 3.430025 2.162935 1.088169 2.172104 3.421443 10 H 3.876781 3.378380 2.158406 1.087999 2.162252 11 H 3.386530 3.854743 3.421249 2.158429 1.087505 12 H 2.161033 3.415394 3.924269 3.427640 2.175550 13 H 2.130379 3.160767 4.388766 4.793687 4.190119 14 H 3.128532 2.110027 2.842941 4.147072 4.743723 15 H 3.159452 2.123937 2.849494 4.163787 4.772009 16 H 2.129979 3.166315 4.395020 4.795742 4.187509 17 S 2.687659 2.716776 4.065780 5.063490 5.050005 18 O 4.084459 3.716227 4.893765 6.102951 6.336036 19 O 3.559080 4.038367 5.420853 6.239997 5.946033 6 7 8 9 10 6 C 0.000000 7 C 2.588632 0.000000 8 C 3.676930 2.478283 0.000000 9 H 3.925054 4.564917 2.864163 0.000000 10 H 3.432374 5.359998 4.710215 2.487342 0.000000 11 H 2.162697 4.738715 5.317197 4.319810 2.493960 12 H 1.087427 2.880801 4.528408 5.012424 4.327595 13 H 2.876997 1.122813 3.282002 5.268366 5.864437 14 H 4.345430 3.286644 1.131799 2.867124 4.930247 15 H 4.380159 3.319301 1.134123 2.857104 4.942155 16 H 2.872084 1.126689 3.297515 5.277283 5.866854 17 S 4.034974 1.712329 1.770108 4.573488 6.086174 18 O 5.464761 3.248297 2.328912 5.096698 7.034675 19 O 4.705058 2.120769 3.295409 6.038314 7.307849 11 12 13 14 15 11 H 0.000000 12 H 2.490060 0.000000 13 H 4.972248 2.897289 0.000000 14 H 5.812916 5.229621 3.839745 0.000000 15 H 5.842906 5.268739 4.259942 1.763682 0.000000 16 H 4.967569 2.887817 1.767904 4.248195 3.901126 17 S 6.067605 4.532263 2.374954 2.443513 2.437041 18 O 7.395031 6.042531 3.815534 2.574172 2.524466 19 O 6.857971 4.872054 2.335951 3.915118 3.892274 16 17 18 19 16 H 0.000000 17 S 2.366284 0.000000 18 O 3.804273 1.535968 0.000000 19 O 2.270037 1.533373 2.327048 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 0.777067 0.692201 0.011005 2 6 0 0.813728 -0.712027 0.002444 3 6 0 2.006428 -1.413027 -0.009483 4 6 0 3.207077 -0.675834 -0.017872 5 6 0 3.181078 0.720830 -0.010835 6 6 0 1.953271 1.423325 0.005162 7 6 0 -0.626558 1.211539 0.030521 8 6 0 -0.554458 -1.265684 0.023409 9 1 0 2.029380 -2.500948 -0.013085 10 1 0 4.155129 -1.209513 -0.029053 11 1 0 4.111367 1.284032 -0.016688 12 1 0 1.944604 2.510695 0.012205 13 1 0 -0.734277 1.885828 0.921834 14 1 0 -0.625483 -1.952374 0.920283 15 1 0 -0.656586 -1.990698 -0.842709 16 1 0 -0.746423 1.909392 -0.845871 17 16 0 -1.813956 -0.022015 0.008143 18 8 0 -2.879059 -1.128519 -0.011931 19 8 0 -2.745967 1.194505 -0.043484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7176707 0.6580863 0.5333840 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 338.8847216619 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 0.000102 -0.000303 Ang= -0.05 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) = 0.334643271839E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 1.0010 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 -0.007091248 -0.002704418 0.000448168 2 6 -0.000192945 -0.004976112 0.000057333 3 6 -0.000043432 0.007929625 -0.000240885 4 6 -0.001779241 -0.002672443 -0.000008104 5 6 -0.001074881 -0.005832602 -0.000019656 6 6 0.002034085 0.009427706 -0.000094565 7 6 -0.028795658 0.071838746 0.002907086 8 6 0.035785590 0.016331213 0.000031474 9 1 -0.000643624 -0.000225872 -0.000023285 10 1 -0.000526841 0.000722162 0.000007248 11 1 -0.000077533 0.000563460 0.000001315 12 1 0.000219706 0.000158464 0.000003554 13 1 -0.001583118 -0.002834377 -0.004578565 14 1 -0.004174534 -0.006475473 -0.007968093 15 1 -0.005176854 -0.005282847 0.008338702 16 1 -0.001451584 -0.002442249 0.005189787 17 16 0.008303720 -0.108905869 -0.008065376 18 8 -0.035345733 0.038885349 0.003200488 19 8 0.041614125 -0.003504463 0.000813373 ------------------------------------------------------------------- Cartesian Forces: Max 0.108905869 RMS 0.020798061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065717371 RMS 0.010587887 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -6.78D-03 DEPred=-5.22D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.43D+00 DXNew= 7.1352D-01 1.6284D+01 Trust test= 1.30D+00 RLast= 5.43D+00 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.55585 0.01632 0.01661 0.01910 0.02085 Eigenvalues --- 0.02127 0.02134 0.02189 0.02224 0.02241 Eigenvalues --- 0.03936 0.04678 0.05136 0.05444 0.06457 Eigenvalues --- 0.07510 0.08335 0.10743 0.11230 0.11826 Eigenvalues --- 0.11889 0.15990 0.16000 0.16000 0.16002 Eigenvalues --- 0.17706 0.22000 0.22700 0.23938 0.24656 Eigenvalues --- 0.25251 0.33654 0.33672 0.33785 0.33805 Eigenvalues --- 0.34616 0.35992 0.37229 0.37230 0.37258 Eigenvalues --- 0.38616 0.41074 0.41964 0.43287 0.45966 Eigenvalues --- 0.46895 0.47690 0.49923 0.74728 0.89434 Eigenvalues --- 0.91614 RFO step: Lambda=-5.56550629D-01 EMin=-5.55853431D-01 I= 1 Eig= -5.56D-01 Dot1= 1.17D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.17D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.72D-04. Quartic linear search produced a step of -0.15628. Iteration 1 RMS(Cart)= 0.00402606 RMS(Int)= 0.09650007 Iteration 2 RMS(Cart)= 0.04822247 RMS(Int)= 0.08401623 Iteration 3 RMS(Cart)= 0.02919222 RMS(Int)= 0.08021581 Iteration 4 RMS(Cart)= 0.00577661 RMS(Int)= 0.08139208 Iteration 5 RMS(Cart)= 0.00269174 RMS(Int)= 0.08401003 Iteration 6 RMS(Cart)= 0.00672837 RMS(Int)= 0.08297472 Iteration 7 RMS(Cart)= 0.05122383 RMS(Int)= 0.07691031 Iteration 8 RMS(Cart)= 0.00645554 RMS(Int)= 0.07820169 Iteration 9 RMS(Cart)= 0.00098315 RMS(Int)= 0.07892503 Iteration 10 RMS(Cart)= 0.00040100 RMS(Int)= 0.07926627 Iteration 11 RMS(Cart)= 0.00018703 RMS(Int)= 0.07942448 Iteration 12 RMS(Cart)= 0.00008570 RMS(Int)= 0.07949750 Iteration 13 RMS(Cart)= 0.00003937 RMS(Int)= 0.07953112 Iteration 14 RMS(Cart)= 0.00001809 RMS(Int)= 0.07954658 Iteration 15 RMS(Cart)= 0.00000831 RMS(Int)= 0.07955368 Iteration 16 RMS(Cart)= 0.00000382 RMS(Int)= 0.07955695 Iteration 17 RMS(Cart)= 0.00000175 RMS(Int)= 0.07955845 Iteration 18 RMS(Cart)= 0.00000081 RMS(Int)= 0.07955913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65456 0.00938 0.00307 0.00697 0.01086 2.66542 R2 2.61714 0.00394 -0.00138 -0.02430 -0.02625 2.59089 R3 2.82844 -0.00484 0.00687 0.08528 0.08841 2.91686 R4 2.61444 0.00577 -0.00088 -0.01711 -0.01803 2.59641 R5 2.78945 0.01055 0.01041 0.08801 0.10287 2.89232 R6 2.66249 -0.00129 0.00009 -0.01077 -0.01011 2.65238 R7 2.05634 -0.00064 0.00048 -0.00373 -0.00325 2.05309 R8 2.63980 -0.00313 -0.00175 -0.03200 -0.03315 2.60666 R9 2.05602 0.00035 0.00091 0.00373 0.00464 2.06066 R10 2.67332 -0.00753 -0.00137 -0.03103 -0.03236 2.64096 R11 2.05509 0.00053 0.00107 0.00423 0.00530 2.06039 R12 2.05494 -0.00022 0.00072 -0.00302 -0.00230 2.05264 R13 2.12181 -0.00239 0.00174 0.03701 0.03875 2.16056 R14 2.12913 -0.00296 0.00203 0.04011 0.04214 2.17128 R15 3.23583 0.06572 -0.00002 0.01151 0.00719 3.24303 R16 2.13879 -0.00824 -0.00060 -0.00516 -0.00576 2.13303 R17 2.14318 -0.00921 -0.00044 -0.00446 -0.00489 2.13829 R18 3.34502 0.02076 -0.01736 0.08701 0.07204 3.41705 R19 2.90256 -0.05256 -0.00002 -0.02398 -0.02400 2.87856 R20 2.89765 -0.03152 0.01456 0.06366 0.07822 2.97587 A1 2.10080 0.00057 0.00047 -0.00244 0.00005 2.10085 A2 1.95132 0.00104 -0.00423 0.00380 -0.00719 1.94413 A3 2.23106 -0.00161 0.00377 -0.00135 0.00714 2.23821 A4 2.12828 -0.00730 -0.00268 -0.02506 -0.02903 2.09925 A5 1.92908 0.00914 -0.00085 0.02598 0.02570 1.95477 A6 2.22576 -0.00185 0.00353 -0.00083 0.00331 2.22907 A7 2.05962 0.00214 0.00151 0.01861 0.02002 2.07964 A8 2.12325 -0.00130 -0.00120 -0.01610 -0.01725 2.10600 A9 2.10031 -0.00084 -0.00031 -0.00250 -0.00277 2.09754 A10 2.10278 0.00217 0.00027 -0.00251 -0.00172 2.10106 A11 2.07827 -0.00024 0.00046 0.00764 0.00783 2.08610 A12 2.10214 -0.00193 -0.00072 -0.00512 -0.00611 2.09603 A13 2.10912 0.00091 -0.00054 -0.00725 -0.00780 2.10133 A14 2.09652 -0.00068 0.00000 0.00025 0.00025 2.09677 A15 2.07754 -0.00024 0.00054 0.00701 0.00755 2.08509 A16 2.06577 0.00151 0.00099 0.01867 0.01847 2.08424 A17 2.11892 -0.00059 -0.00091 -0.01422 -0.01453 2.10439 A18 2.09850 -0.00092 -0.00008 -0.00445 -0.00394 2.09456 A19 1.88461 0.00274 -0.00233 -0.01751 0.00102 1.88563 A20 1.88025 0.00201 -0.00280 -0.01037 0.03691 1.91715 A21 1.98249 -0.00143 -0.00020 -0.01332 -0.00378 1.97871 A22 1.80833 -0.00270 0.00237 -0.01390 -0.05760 1.75073 A23 1.95678 -0.00033 0.00119 0.02217 0.00488 1.96166 A24 1.94149 -0.00024 0.00171 0.03093 0.01433 1.95582 A25 1.87233 0.00424 -0.00138 0.03930 0.01492 1.88725 A26 1.88851 0.00542 -0.00031 0.02391 0.04439 1.93290 A27 1.97780 0.00122 0.00168 -0.04893 -0.04561 1.93220 A28 1.78407 -0.00114 0.00509 0.00576 0.01059 1.79466 A29 1.96976 -0.00435 -0.00176 -0.00723 -0.00200 1.96776 A30 1.95896 -0.00497 -0.00296 -0.00424 -0.01461 1.94435 A31 1.58342 -0.01001 0.00359 0.03307 0.03123 1.61465 A32 3.14159 0.01707 0.00000 -0.24433 -0.23176 2.90983 A33 1.42062 0.03529 0.01145 0.14866 0.16332 1.58395 A34 1.55817 -0.00630 -0.00359 0.20046 0.20022 1.75839 A35 1.72097 -0.01885 -0.01145 -0.38406 -0.39452 1.32645 A36 3.00405 0.02528 0.01504 0.18173 0.19455 3.19860 A37 3.11434 0.00063 -0.00034 0.00152 0.00959 3.12394 D1 0.00210 0.00015 0.00001 -0.00365 -0.00188 0.00022 D2 3.13260 -0.00033 -0.00014 0.00392 -0.00403 3.12858 D3 -3.13635 0.00027 0.00002 -0.00508 -0.00579 3.14105 D4 -0.00584 -0.00021 -0.00014 0.00249 -0.00794 -0.01378 D5 0.00104 -0.00002 0.00005 0.00103 0.00103 0.00206 D6 -3.14096 0.00001 0.00003 0.00039 -0.00061 -3.14158 D7 3.13893 -0.00016 0.00003 0.00271 0.00563 -3.13862 D8 -0.00307 -0.00013 0.00000 0.00208 0.00399 0.00093 D9 2.16308 0.00013 -0.00027 0.01432 0.02023 2.18331 D10 -2.17730 -0.00074 0.00009 -0.01483 -0.02854 -2.20585 D11 -0.01861 -0.00052 0.00009 0.00822 0.01579 -0.00282 D12 -0.97508 0.00026 -0.00025 0.01276 0.01595 -0.95912 D13 0.96773 -0.00061 0.00010 -0.01639 -0.03282 0.93490 D14 3.12642 -0.00039 0.00011 0.00666 0.01151 3.13793 D15 -0.00397 -0.00019 -0.00007 0.00393 0.00129 -0.00267 D16 3.13836 -0.00016 -0.00011 0.00342 -0.00024 3.13812 D17 -3.13246 0.00031 0.00015 -0.00514 0.00371 -3.12875 D18 0.00986 0.00034 0.00011 -0.00565 0.00218 0.01204 D19 -2.15861 0.00272 0.00245 0.00053 0.01918 -2.13943 D20 2.21152 -0.00035 -0.00259 -0.03483 -0.02171 2.18981 D21 0.02734 0.00113 0.00030 -0.01293 -0.00316 0.02418 D22 0.97112 0.00218 0.00223 0.00846 0.01659 0.98771 D23 -0.94194 -0.00089 -0.00281 -0.02691 -0.02430 -0.96624 D24 -3.12611 0.00058 0.00009 -0.00501 -0.00575 -3.13186 D25 0.00275 0.00012 0.00007 -0.00171 0.00011 0.00287 D26 -3.13974 0.00006 -0.00001 -0.00120 -0.00075 -3.14049 D27 -3.13956 0.00009 0.00011 -0.00122 0.00163 -3.13793 D28 0.00113 0.00004 0.00003 -0.00071 0.00077 0.00190 D29 0.00029 0.00003 0.00000 -0.00072 -0.00088 -0.00060 D30 3.14086 -0.00004 -0.00007 0.00031 -0.00027 3.14059 D31 -3.14039 0.00008 0.00008 -0.00124 -0.00003 -3.14041 D32 0.00018 0.00001 0.00001 -0.00021 0.00059 0.00077 D33 -0.00220 -0.00007 -0.00006 0.00107 0.00032 -0.00187 D34 3.13980 -0.00010 -0.00003 0.00171 0.00195 -3.14143 D35 3.14041 -0.00001 0.00001 0.00006 -0.00028 3.14012 D36 -0.00078 -0.00003 0.00004 0.00069 0.00135 0.00057 D37 0.02873 0.00086 0.00018 -0.01256 -0.01421 0.01452 D38 -2.81521 0.00029 -0.49079 -0.00530 -0.36331 3.10466 D39 -3.08561 0.00023 0.00052 -0.01408 -0.02381 -3.10942 D40 -2.11372 -0.00145 0.00252 0.00364 -0.01647 -2.13020 D41 1.32552 -0.00201 -0.48846 0.01090 -0.36557 0.95995 D42 1.05512 -0.00207 0.00286 0.00212 -0.02607 1.02905 D43 2.15368 0.00228 -0.00235 -0.01253 0.04320 2.19689 D44 -0.69026 0.00172 0.48862 -0.00526 -0.30589 -0.99615 D45 -0.96066 0.00165 -0.00202 -0.01405 0.03361 -0.92705 D46 -0.03237 -0.00087 -0.00026 0.01491 0.01051 -0.02185 D47 3.10923 0.00413 -0.00026 -0.05674 0.02254 3.13176 D48 2.10022 0.00234 -0.00218 0.02405 -0.00535 2.09487 D49 -1.04137 0.00735 -0.00218 -0.04759 0.00667 -1.03470 D50 -2.17812 -0.00515 0.00118 0.02388 -0.00279 -2.18091 D51 0.96347 -0.00015 0.00118 -0.04776 0.00923 0.97271 Item Value Threshold Converged? Maximum Force 0.065717 0.000450 NO RMS Force 0.010588 0.000300 NO Maximum Displacement 0.507855 0.001800 NO RMS Displacement 0.085431 0.001200 NO Predicted change in Energy=-1.100952D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.564860 -0.419799 -0.014184 2 6 0 -3.154408 -0.420295 -0.022872 3 6 0 -2.461132 0.765843 -0.008015 4 6 0 -3.174375 1.974517 0.012582 5 6 0 -4.553725 1.970546 0.021237 6 6 0 -5.257483 0.763203 0.008885 7 6 0 -5.128460 -1.856613 -0.034662 8 6 0 -2.581582 -1.839586 -0.030489 9 1 0 -1.374712 0.772743 -0.011342 10 1 0 -2.630246 2.919449 0.023403 11 1 0 -5.103735 2.911810 0.038188 12 1 0 -6.343662 0.767431 0.015651 13 1 0 -5.834110 -1.972863 0.857371 14 1 0 -1.908912 -1.951729 0.868963 15 1 0 -1.867529 -1.979001 -0.897127 16 1 0 -5.873078 -1.971191 -0.902182 17 16 0 -3.910546 -3.065240 -0.066741 18 8 0 -3.104609 -4.357729 -0.083766 19 8 0 -5.004991 -4.195876 -0.127801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410479 0.000000 3 C 2.414840 1.373963 0.000000 4 C 2.768919 2.395157 1.403579 0.000000 5 C 2.390633 2.770587 2.414769 1.379383 0.000000 6 C 1.371041 2.413421 2.796403 2.409696 1.397535 7 C 1.543535 2.441317 3.740671 4.300958 3.870476 8 C 2.439150 1.530548 2.608308 3.860135 4.290586 9 H 3.405761 2.142613 1.086447 2.164167 3.397340 10 H 3.859367 3.380943 2.160464 1.090454 2.144806 11 H 3.375314 3.860897 3.404506 2.145135 1.090310 12 H 2.138818 3.403457 3.882603 3.391379 2.156708 13 H 2.186919 3.219643 4.430167 4.834219 4.229537 14 H 3.190739 2.166084 2.908476 4.213098 4.806029 15 H 3.238255 2.202259 2.945684 4.262127 4.863945 16 H 2.215129 3.251098 4.464556 4.867074 4.258014 17 S 2.725664 2.751255 4.096515 5.093858 5.077455 18 O 4.200532 3.938220 5.164377 6.333363 6.492921 19 O 3.803338 4.206029 5.577115 6.437749 6.184708 6 7 8 9 10 6 C 0.000000 7 C 2.623352 0.000000 8 C 3.733164 2.546939 0.000000 9 H 3.882836 4.583086 2.877702 0.000000 10 H 3.398821 5.390288 4.759589 2.487150 0.000000 11 H 2.154300 4.769043 5.379753 4.299264 2.473545 12 H 1.086208 2.892206 4.577327 4.969027 4.291934 13 H 2.922068 1.143320 3.374167 5.308413 5.907196 14 H 4.395852 3.345306 1.128749 2.912569 4.996366 15 H 4.453351 3.375277 1.131534 2.932505 5.042214 16 H 2.947186 1.148989 3.407510 5.343975 5.940625 17 S 4.059178 1.716136 1.808227 4.600395 6.120767 18 O 5.555843 3.217758 2.572438 5.414752 7.293410 19 O 4.967383 2.344370 3.381491 6.154646 7.502674 11 12 13 14 15 11 H 0.000000 12 H 2.477153 0.000000 13 H 5.006450 2.911588 0.000000 14 H 5.878018 5.271526 3.925272 0.000000 15 H 5.938676 5.330274 4.337288 1.766786 0.000000 16 H 5.031886 2.926417 1.759986 4.341883 4.005560 17 S 6.095886 4.540507 2.397367 2.474265 2.458328 18 O 7.540396 6.063713 3.744797 2.850653 2.801833 19 O 7.110309 5.142668 2.569005 3.951637 3.917916 16 17 18 19 16 H 0.000000 17 S 2.397173 0.000000 18 O 3.745637 1.523271 0.000000 19 O 2.510471 1.574762 1.907770 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 0.837621 0.684501 0.006902 2 6 0 0.877942 -0.725359 -0.004044 3 6 0 2.083790 -1.383866 -0.012485 4 6 0 3.271406 -0.635800 -0.013346 5 6 0 3.227524 0.742841 -0.002400 6 6 0 2.000225 1.411207 0.008960 7 6 0 -0.615092 1.206104 0.014202 8 6 0 -0.524002 -1.339206 0.013959 9 1 0 2.122189 -2.469622 -0.017689 10 1 0 4.231784 -1.152233 -0.021073 11 1 0 4.152563 1.319970 -0.002168 12 1 0 1.973020 2.497041 0.017393 13 1 0 -0.735059 1.907125 0.909387 14 1 0 -0.599680 -2.015809 0.914267 15 1 0 -0.658827 -2.056087 -0.851069 16 1 0 -0.767491 1.947999 -0.849825 17 16 0 -1.788213 -0.046405 0.002771 18 8 0 -3.056833 -0.889567 0.008620 19 8 0 -2.951115 1.014764 -0.035376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9212667 0.6174478 0.5129901 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 336.4277834378 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000155 -0.000251 -0.002225 Ang= 0.26 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) = 0.889219683575E-01 A.U. after 20 cycles NFock= 19 Conv=0.55D-08 -V/T= 1.0026 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 -0.002464653 -0.048271273 -0.002320313 2 6 0.002883663 -0.042318194 -0.001103585 3 6 0.013036391 0.003869441 -0.000113531 4 6 0.011495201 0.005598880 0.000085814 5 6 -0.007940116 0.010058011 0.000278237 6 6 -0.017910441 0.000384579 -0.000133661 7 6 -0.029437858 0.062935605 0.002632328 8 6 0.009171242 0.021242406 -0.000533452 9 1 0.002076955 0.000731092 -0.000091964 10 1 0.000869275 0.000020608 -0.000051062 11 1 -0.000749210 0.000535529 0.000012595 12 1 -0.002918043 0.000472852 0.000039466 13 1 0.007826512 -0.001595599 -0.011092920 14 1 -0.006923742 -0.003602906 -0.008784854 15 1 -0.008477604 -0.000013837 0.009485736 16 1 0.010705736 0.000282615 0.012225207 17 16 -0.016432448 -0.149459345 -0.005345522 18 8 0.111937136 0.064217482 0.005462037 19 8 -0.076747996 0.074912054 -0.000650557 ------------------------------------------------------------------- Cartesian Forces: Max 0.149459345 RMS 0.032963196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.172329467 RMS 0.024640510 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 8 7 ITU= 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86304. Iteration 1 RMS(Cart)= 0.02830083 RMS(Int)= 0.04291948 Iteration 2 RMS(Cart)= 0.01455298 RMS(Int)= 0.02775048 Iteration 3 RMS(Cart)= 0.01132433 RMS(Int)= 0.01697360 Iteration 4 RMS(Cart)= 0.01049367 RMS(Int)= 0.00767704 Iteration 5 RMS(Cart)= 0.00896003 RMS(Int)= 0.00199722 Iteration 6 RMS(Cart)= 0.00130644 RMS(Int)= 0.00130018 Iteration 7 RMS(Cart)= 0.00009628 RMS(Int)= 0.00129751 Iteration 8 RMS(Cart)= 0.00000075 RMS(Int)= 0.00129751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66542 0.00937 -0.00937 0.00000 -0.00974 2.65568 R2 2.59089 0.01596 0.02265 0.00000 0.02266 2.61355 R3 2.91686 -0.03805 -0.07630 0.00000 -0.07644 2.84042 R4 2.59641 0.01436 0.01556 0.00000 0.01556 2.61197 R5 2.89232 -0.02957 -0.08878 0.00000 -0.08890 2.80341 R6 2.65238 0.00744 0.00873 0.00000 0.00872 2.66110 R7 2.05309 0.00208 0.00281 0.00000 0.00281 2.05590 R8 2.60666 0.01699 0.02861 0.00000 0.02861 2.63526 R9 2.06066 0.00045 -0.00400 0.00000 -0.00400 2.05666 R10 2.64096 0.01309 0.02793 0.00000 0.02793 2.66889 R11 2.06039 0.00084 -0.00457 0.00000 -0.00457 2.05581 R12 2.05264 0.00292 0.00199 0.00000 0.00199 2.05462 R13 2.16056 -0.01332 -0.03345 0.00000 -0.03345 2.12712 R14 2.17128 -0.01620 -0.03637 0.00000 -0.03637 2.13491 R15 3.24303 0.02794 -0.00621 0.00000 -0.00592 3.23711 R16 2.13303 -0.01077 0.00497 0.00000 0.00497 2.13800 R17 2.13829 -0.01261 0.00422 0.00000 0.00422 2.14251 R18 3.41705 -0.01025 -0.06217 0.00000 -0.06195 3.35511 R19 2.87856 0.00467 0.02071 0.00000 0.02071 2.89927 R20 2.97587 -0.00042 -0.06750 0.00000 -0.06750 2.90837 A1 2.10085 0.00196 -0.00004 0.00000 0.00001 2.10085 A2 1.94413 0.00406 0.00621 0.00000 0.00607 1.95020 A3 2.23821 -0.00602 -0.00617 0.00000 -0.00608 2.23212 A4 2.09925 0.00062 0.02505 0.00000 0.02511 2.12436 A5 1.95477 0.00682 -0.02218 0.00000 -0.02229 1.93249 A6 2.22907 -0.00744 -0.00285 0.00000 -0.00278 2.22628 A7 2.07964 -0.00063 -0.01728 0.00000 -0.01731 2.06233 A8 2.10600 0.00105 0.01489 0.00000 0.01490 2.12091 A9 2.09754 -0.00042 0.00239 0.00000 0.00241 2.09995 A10 2.10106 0.00109 0.00148 0.00000 0.00146 2.10251 A11 2.08610 -0.00131 -0.00676 0.00000 -0.00674 2.07935 A12 2.09603 0.00022 0.00527 0.00000 0.00529 2.10132 A13 2.10133 0.00026 0.00673 0.00000 0.00670 2.10803 A14 2.09677 0.00026 -0.00021 0.00000 -0.00020 2.09657 A15 2.08509 -0.00052 -0.00652 0.00000 -0.00650 2.07859 A16 2.08424 -0.00329 -0.01594 0.00000 -0.01596 2.06827 A17 2.10439 0.00212 0.01254 0.00000 0.01255 2.11694 A18 2.09456 0.00117 0.00340 0.00000 0.00341 2.09797 A19 1.88563 0.00506 -0.00088 0.00000 -0.00161 1.88402 A20 1.91715 0.00410 -0.03185 0.00000 -0.03148 1.88568 A21 1.97871 -0.00893 0.00326 0.00000 0.00386 1.98257 A22 1.75073 -0.00128 0.04971 0.00000 0.04976 1.80049 A23 1.96166 0.00071 -0.00421 0.00000 -0.00473 1.95693 A24 1.95582 0.00163 -0.01236 0.00000 -0.01210 1.94371 A25 1.88725 0.00550 -0.01288 0.00000 -0.01129 1.87597 A26 1.93290 0.00080 -0.03831 0.00000 -0.04006 1.89284 A27 1.93220 -0.00264 0.03936 0.00000 0.03979 1.97198 A28 1.79466 -0.00028 -0.00914 0.00000 -0.00904 1.78562 A29 1.96776 -0.00297 0.00172 0.00000 0.00065 1.96841 A30 1.94435 -0.00001 0.01261 0.00000 0.01340 1.95774 A31 1.61465 0.00069 -0.02695 0.00000 -0.02765 1.58701 A32 2.90983 0.09882 0.20002 0.00000 0.20165 3.11148 A33 1.58395 -0.07372 -0.14095 0.00000 -0.13996 1.44399 A34 1.75839 -0.09939 -0.17280 0.00000 -0.17464 1.58376 A35 1.32645 0.17233 0.34049 0.00000 0.34179 1.66824 A36 3.19860 -0.07303 -0.16791 0.00000 -0.16760 3.03100 A37 3.12394 -0.00165 -0.00828 0.00000 -0.00897 3.11496 D1 0.00022 -0.00008 0.00162 0.00000 0.00134 0.00157 D2 3.12858 0.00027 0.00347 0.00000 0.00404 3.13261 D3 3.14105 0.00004 0.00500 0.00000 0.00456 -3.13758 D4 -0.01378 0.00039 0.00685 0.00000 0.00725 -0.00653 D5 0.00206 -0.00004 -0.00088 0.00000 -0.00087 0.00119 D6 -3.14158 0.00005 0.00053 0.00000 0.00053 -3.14105 D7 -3.13862 -0.00019 -0.00486 0.00000 -0.00466 3.13990 D8 0.00093 -0.00010 -0.00345 0.00000 -0.00327 -0.00234 D9 2.18331 -0.00160 -0.01746 0.00000 -0.01731 2.16601 D10 -2.20585 0.00130 0.02463 0.00000 0.02473 -2.18112 D11 -0.00282 -0.00007 -0.01363 0.00000 -0.01266 -0.01548 D12 -0.95912 -0.00145 -0.01377 0.00000 -0.01378 -0.97291 D13 0.93490 0.00144 0.02833 0.00000 0.02825 0.96316 D14 3.13793 0.00007 -0.00993 0.00000 -0.00914 3.12880 D15 -0.00267 0.00015 -0.00112 0.00000 -0.00075 -0.00342 D16 3.13812 0.00023 0.00021 0.00000 0.00056 3.13868 D17 -3.12875 -0.00039 -0.00321 0.00000 -0.00382 -3.13257 D18 0.01204 -0.00032 -0.00188 0.00000 -0.00251 0.00953 D19 -2.13943 0.00111 -0.01655 0.00000 -0.01820 -2.15763 D20 2.18981 -0.00193 0.01874 0.00000 0.01727 2.20708 D21 0.02418 -0.00060 0.00273 0.00000 0.00112 0.02531 D22 0.98771 0.00159 -0.01432 0.00000 -0.01506 0.97265 D23 -0.96624 -0.00146 0.02097 0.00000 0.02041 -0.94583 D24 -3.13186 -0.00013 0.00496 0.00000 0.00426 -3.12760 D25 0.00287 -0.00011 -0.00010 0.00000 -0.00030 0.00256 D26 -3.14049 -0.00001 0.00065 0.00000 0.00055 -3.13994 D27 -3.13793 -0.00018 -0.00141 0.00000 -0.00160 -3.13953 D28 0.00190 -0.00008 -0.00067 0.00000 -0.00075 0.00115 D29 -0.00060 -0.00001 0.00076 0.00000 0.00072 0.00013 D30 3.14059 0.00004 0.00024 0.00000 0.00031 3.14090 D31 -3.14041 -0.00011 0.00002 0.00000 -0.00013 -3.14054 D32 0.00077 -0.00006 -0.00051 0.00000 -0.00054 0.00024 D33 -0.00187 0.00008 -0.00028 0.00000 -0.00014 -0.00201 D34 -3.14143 -0.00001 -0.00169 0.00000 -0.00153 3.14022 D35 3.14012 0.00003 0.00024 0.00000 0.00026 3.14038 D36 0.00057 -0.00006 -0.00116 0.00000 -0.00113 -0.00057 D37 0.01452 -0.00031 0.01227 0.00000 0.01070 0.02522 D38 3.10466 -0.00135 0.31355 0.00000 0.31271 -2.86581 D39 -3.10942 0.00134 0.02055 0.00000 0.01967 -3.08975 D40 -2.13020 -0.00073 0.01422 0.00000 0.01357 -2.11662 D41 0.95995 -0.00178 0.31550 0.00000 0.31559 1.27554 D42 1.02905 0.00091 0.02250 0.00000 0.02255 1.05160 D43 2.19689 -0.00057 -0.03729 0.00000 -0.03784 2.15905 D44 -0.99615 -0.00161 0.26400 0.00000 0.26418 -0.73197 D45 -0.92705 0.00108 -0.02901 0.00000 -0.02886 -0.95591 D46 -0.02185 0.00053 -0.00907 0.00000 -0.00724 -0.02910 D47 3.13176 -0.00449 -0.01945 0.00000 -0.02673 3.10503 D48 2.09487 0.00364 0.00462 0.00000 0.00795 2.10282 D49 -1.03470 -0.00137 -0.00576 0.00000 -0.01154 -1.04623 D50 -2.18091 0.00141 0.00241 0.00000 0.00569 -2.17522 D51 0.97271 -0.00360 -0.00797 0.00000 -0.01380 0.95891 Item Value Threshold Converged? Maximum Force 0.172329 0.000450 NO RMS Force 0.024641 0.000300 NO Maximum Displacement 0.445013 0.001800 NO RMS Displacement 0.074180 0.001200 NO Predicted change in Energy=-9.830348D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.575972 -0.462919 -0.010692 2 6 0 -3.170672 -0.457721 -0.017669 3 6 0 -2.448313 0.720641 -0.006532 4 6 0 -3.159400 1.936025 0.008003 5 6 0 -4.553904 1.939278 0.014037 6 6 0 -5.279544 0.727661 0.005874 7 6 0 -5.127554 -1.861113 -0.019831 8 6 0 -2.640617 -1.843288 -0.023045 9 1 0 -1.360383 0.720877 -0.009280 10 1 0 -2.606496 2.873424 0.015340 11 1 0 -5.097651 2.881457 0.025921 12 1 0 -6.366704 0.741126 0.011969 13 1 0 -5.808916 -1.970985 0.869380 14 1 0 -1.956618 -1.949049 0.871932 15 1 0 -1.919835 -1.948393 -0.891870 16 1 0 -5.833042 -1.953199 -0.897400 17 16 0 -3.919170 -3.074593 -0.060485 18 8 0 -2.869118 -4.192122 -0.109288 19 8 0 -5.138246 -4.011487 -0.129267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405327 0.000000 3 C 2.434700 1.382195 0.000000 4 C 2.786029 2.393910 1.408196 0.000000 5 C 2.402426 2.767660 2.432903 1.394521 0.000000 6 C 1.383029 2.419303 2.831267 2.440319 1.412316 7 C 1.503087 2.408090 3.720747 4.276992 3.843591 8 C 2.377218 1.483503 2.571183 3.814879 4.239086 9 H 3.426571 2.160164 1.087933 2.171024 3.418132 10 H 3.874364 3.378744 2.158697 1.088335 2.159868 11 H 3.385018 3.855550 3.418944 2.156613 1.087889 12 H 2.157999 3.413610 3.918488 3.422659 2.172974 13 H 2.137509 3.168147 4.393828 4.798608 4.194857 14 H 3.138252 2.118815 2.853192 4.157747 4.754048 15 H 3.168307 2.133289 2.861268 4.175523 4.782570 16 H 2.141824 3.177828 4.404481 4.805640 4.197415 17 S 2.693457 2.722150 4.070643 5.068356 5.054438 18 O 4.102441 3.747676 4.931822 6.136139 6.359857 19 O 3.594794 4.063625 5.444615 6.269575 5.981103 6 7 8 9 10 6 C 0.000000 7 C 2.593359 0.000000 8 C 3.684365 2.487003 0.000000 9 H 3.919196 4.567095 2.866030 0.000000 10 H 3.427765 5.364029 4.716991 2.487340 0.000000 11 H 2.161556 4.742885 5.325658 4.317004 2.491191 12 H 1.087260 2.882386 4.534770 5.006407 4.322715 13 H 2.882459 1.125621 3.294063 5.273292 5.869683 14 H 4.353926 3.295119 1.131381 2.874114 4.940884 15 H 4.388035 3.325287 1.133769 2.866522 4.954235 16 H 2.882581 1.129744 3.311820 5.286219 5.877072 17 S 4.038831 1.713003 1.775446 4.577729 6.091614 18 O 5.479751 3.246866 2.361498 5.140412 7.071523 19 O 4.743179 2.153184 3.309157 6.056559 7.337074 11 12 13 14 15 11 H 0.000000 12 H 2.488314 0.000000 13 H 4.976296 2.898590 0.000000 14 H 5.823712 5.236930 3.852362 0.000000 15 H 5.853914 5.274948 4.269364 1.764185 0.000000 16 H 4.976668 2.893291 1.767034 4.261129 3.913214 17 S 6.072135 4.533805 2.377760 2.447011 2.440669 18 O 7.417558 6.048532 3.812303 2.612819 2.558885 19 O 6.894810 4.910843 2.368701 3.921582 3.898216 16 17 18 19 16 H 0.000000 17 S 2.370835 0.000000 18 O 3.797201 1.534229 0.000000 19 O 2.304196 1.539041 2.276394 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 0.786002 0.691109 0.010105 2 6 0 0.822914 -0.713714 0.002903 3 6 0 2.017343 -1.409179 -0.008660 4 6 0 3.216353 -0.670726 -0.017406 5 6 0 3.188114 0.723496 -0.011310 6 6 0 1.960428 1.421488 0.003865 7 6 0 -0.624251 1.210860 0.027873 8 6 0 -0.550130 -1.275035 0.024093 9 1 0 2.042183 -2.496825 -0.011510 10 1 0 4.166010 -1.202242 -0.028125 11 1 0 4.117782 1.288459 -0.017476 12 1 0 1.949364 2.508676 0.009798 13 1 0 -0.732442 1.889864 0.919092 14 1 0 -0.623155 -1.960947 0.920874 15 1 0 -0.655537 -1.998314 -0.842618 16 1 0 -0.749140 1.913777 -0.847701 17 16 0 -1.810589 -0.024728 0.010425 18 8 0 -2.904763 -1.099852 -0.016999 19 8 0 -2.776021 1.172779 -0.040240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7433093 0.6519578 0.5303121 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 338.4701468872 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 Lowest energy guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000044 -0.000286 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000070 0.000219 0.001937 Ang= -0.22 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) = 0.323869159213E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0009 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 -0.006757034 -0.009416130 0.000026970 2 6 0.000470778 -0.010701750 -0.000021707 3 6 0.001732586 0.007325866 -0.000194794 4 6 -0.000045717 -0.001584267 -0.000000764 5 6 -0.001956003 -0.003766917 0.000007780 6 6 -0.000643120 0.008253470 -0.000093939 7 6 -0.028663130 0.069782724 0.002757676 8 6 0.031891986 0.016572229 0.000384636 9 1 -0.000267861 -0.000098631 -0.000030621 10 1 -0.000336057 0.000625686 -0.000000125 11 1 -0.000171247 0.000561953 0.000003441 12 1 -0.000207903 0.000205315 0.000004842 13 1 -0.000300431 -0.002826352 -0.005592666 14 1 -0.004567215 -0.005940370 -0.008140287 15 1 -0.005672226 -0.004784686 0.008491984 16 1 0.000333306 -0.002253013 0.006307379 17 16 0.004118413 -0.116036784 -0.009504167 18 8 -0.023894515 0.045015521 0.003816797 19 8 0.034935390 0.009066135 0.001777565 ------------------------------------------------------------------- Cartesian Forces: Max 0.116036784 RMS 0.021030494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059001888 RMS 0.009526922 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 9 ITU= 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01632 0.01661 0.01912 0.02085 0.02127 Eigenvalues --- 0.02134 0.02188 0.02224 0.02241 0.03808 Eigenvalues --- 0.04034 0.05206 0.05397 0.06441 0.07547 Eigenvalues --- 0.08377 0.10783 0.11247 0.11779 0.11865 Eigenvalues --- 0.15996 0.16000 0.16000 0.16002 0.19246 Eigenvalues --- 0.22001 0.22501 0.23936 0.24493 0.24681 Eigenvalues --- 0.30754 0.33654 0.33677 0.33803 0.33859 Eigenvalues --- 0.35194 0.36344 0.37229 0.37230 0.37729 Eigenvalues --- 0.38061 0.40652 0.42037 0.43813 0.46117 Eigenvalues --- 0.47347 0.47698 0.51767 0.61745 0.86551 Eigenvalues --- 0.90880 RFO step: Lambda=-2.53052087D-02 EMin= 1.63173650D-02 Quartic linear search produced a step of -0.00844. New curvilinear step failed, DQL= 5.42D+00 SP=-1.48D-03. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-5.66D-03. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-9.82D-03. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.40D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.81D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00167814 RMS(Int)= 0.01369551 New curvilinear step failed, DQL= 5.43D+00 SP=-2.58D-02. ITry= 6 IFail=1 DXMaxC= 7.11D-03 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00134250 RMS(Int)= 0.01096048 Iteration 2 RMS(Cart)= 0.00003412 RMS(Int)= 0.01092948 Iteration 3 RMS(Cart)= 0.00003391 RMS(Int)= 0.01089868 Iteration 4 RMS(Cart)= 0.00003370 RMS(Int)= 0.01086807 Iteration 5 RMS(Cart)= 0.00003350 RMS(Int)= 0.01083764 Iteration 6 RMS(Cart)= 0.00003329 RMS(Int)= 0.01080739 Iteration 7 RMS(Cart)= 0.00003309 RMS(Int)= 0.01077733 Iteration 8 RMS(Cart)= 0.00003289 RMS(Int)= 0.01074745 Iteration 9 RMS(Cart)= 0.00003269 RMS(Int)= 0.01071775 Iteration 10 RMS(Cart)= 0.00003250 RMS(Int)= 0.01068822 Iteration 11 RMS(Cart)= 0.00003230 RMS(Int)= 0.01065888 Iteration 12 RMS(Cart)= 0.00003211 RMS(Int)= 0.01062970 Iteration 13 RMS(Cart)= 0.00003192 RMS(Int)= 0.01060070 Iteration 14 RMS(Cart)= 0.00003173 RMS(Int)= 0.01057187 Iteration 15 RMS(Cart)= 0.00003154 RMS(Int)= 0.01054321 Iteration 16 RMS(Cart)= 0.00003136 RMS(Int)= 0.01051472 Iteration 17 RMS(Cart)= 0.00003117 RMS(Int)= 0.01048639 Iteration 18 RMS(Cart)= 0.00003099 RMS(Int)= 0.01045823 Iteration 19 RMS(Cart)= 0.00003081 RMS(Int)= 0.01043023 Iteration 20 RMS(Cart)= 0.00003063 RMS(Int)= 0.01040239 Iteration 21 RMS(Cart)= 0.00003045 RMS(Int)= 0.01037472 Iteration 22 RMS(Cart)= 0.00003028 RMS(Int)= 0.01034720 Iteration 23 RMS(Cart)= 0.00003010 RMS(Int)= 0.01031984 Iteration 24 RMS(Cart)= 0.00002993 RMS(Int)= 0.01029263 Iteration 25 RMS(Cart)= 0.00002976 RMS(Int)= 0.01026558 Iteration 26 RMS(Cart)= 0.00002959 RMS(Int)= 0.01023869 Iteration 27 RMS(Cart)= 0.00002942 RMS(Int)= 0.01021194 Iteration 28 RMS(Cart)= 0.00002926 RMS(Int)= 0.01018535 Iteration 29 RMS(Cart)= 0.00002909 RMS(Int)= 0.01015890 Iteration 30 RMS(Cart)= 0.00002893 RMS(Int)= 0.01013261 Iteration 31 RMS(Cart)= 0.00002877 RMS(Int)= 0.01010646 Iteration 32 RMS(Cart)= 0.00002861 RMS(Int)= 0.01008045 Iteration 33 RMS(Cart)= 0.00002845 RMS(Int)= 0.01005459 Iteration 34 RMS(Cart)= 0.00002829 RMS(Int)= 0.01002888 Iteration 35 RMS(Cart)= 0.00002813 RMS(Int)= 0.01000330 Iteration 36 RMS(Cart)= 0.00002798 RMS(Int)= 0.00997786 Iteration 37 RMS(Cart)= 0.00002782 RMS(Int)= 0.00995257 Iteration 38 RMS(Cart)= 0.00002767 RMS(Int)= 0.00992741 Iteration 39 RMS(Cart)= 0.00002752 RMS(Int)= 0.00990239 Iteration 40 RMS(Cart)= 0.00002737 RMS(Int)= 0.00987750 Iteration 41 RMS(Cart)= 0.00002722 RMS(Int)= 0.00985275 Iteration 42 RMS(Cart)= 0.00002707 RMS(Int)= 0.00982813 Iteration 43 RMS(Cart)= 0.00002693 RMS(Int)= 0.00980365 Iteration 44 RMS(Cart)= 0.00002678 RMS(Int)= 0.00977929 Iteration 45 RMS(Cart)= 0.00002664 RMS(Int)= 0.00975507 Iteration 46 RMS(Cart)= 0.00002650 RMS(Int)= 0.00973097 Iteration 47 RMS(Cart)= 0.00002636 RMS(Int)= 0.00970700 Iteration 48 RMS(Cart)= 0.00002622 RMS(Int)= 0.00968316 Iteration 49 RMS(Cart)= 0.00002608 RMS(Int)= 0.00965945 Iteration 50 RMS(Cart)= 0.00002594 RMS(Int)= 0.00963586 Iteration 51 RMS(Cart)= 0.00002580 RMS(Int)= 0.00961239 Iteration 52 RMS(Cart)= 0.00002567 RMS(Int)= 0.00958905 Iteration 53 RMS(Cart)= 0.00002553 RMS(Int)= 0.00956583 Iteration 54 RMS(Cart)= 0.00002540 RMS(Int)= 0.00954272 Iteration 55 RMS(Cart)= 0.00002527 RMS(Int)= 0.00951974 Iteration 56 RMS(Cart)= 0.00002514 RMS(Int)= 0.00949688 Iteration 57 RMS(Cart)= 0.00002501 RMS(Int)= 0.00947413 Iteration 58 RMS(Cart)= 0.00002488 RMS(Int)= 0.00945151 Iteration 59 RMS(Cart)= 0.00002475 RMS(Int)= 0.00942899 Iteration 60 RMS(Cart)= 0.00002462 RMS(Int)= 0.00940660 Iteration 61 RMS(Cart)= 0.00002450 RMS(Int)= 0.00938431 Iteration 62 RMS(Cart)= 0.00002437 RMS(Int)= 0.00936214 Iteration 63 RMS(Cart)= 0.00002425 RMS(Int)= 0.00934009 Iteration 64 RMS(Cart)= 0.00002412 RMS(Int)= 0.00931814 Iteration 65 RMS(Cart)= 0.00002400 RMS(Int)= 0.00929630 Iteration 66 RMS(Cart)= 0.00002388 RMS(Int)= 0.00927458 Iteration 67 RMS(Cart)= 0.00002376 RMS(Int)= 0.00925296 Iteration 68 RMS(Cart)= 0.00002364 RMS(Int)= 0.00923145 Iteration 69 RMS(Cart)= 0.00002352 RMS(Int)= 0.00921005 Iteration 70 RMS(Cart)= 0.00002341 RMS(Int)= 0.00918875 Iteration 71 RMS(Cart)= 0.00002329 RMS(Int)= 0.00916756 Iteration 72 RMS(Cart)= 0.00002318 RMS(Int)= 0.00914647 Iteration 73 RMS(Cart)= 0.00002306 RMS(Int)= 0.00912549 Iteration 74 RMS(Cart)= 0.00002295 RMS(Int)= 0.00910461 Iteration 75 RMS(Cart)= 0.00002283 RMS(Int)= 0.00908384 Iteration 76 RMS(Cart)= 0.00002272 RMS(Int)= 0.00906316 Iteration 77 RMS(Cart)= 0.00002261 RMS(Int)= 0.00904258 Iteration 78 RMS(Cart)= 0.00002250 RMS(Int)= 0.00902211 Iteration 79 RMS(Cart)= 0.00002239 RMS(Int)= 0.00900173 Iteration 80 RMS(Cart)= 0.00002228 RMS(Int)= 0.00898146 Iteration 81 RMS(Cart)= 0.00002217 RMS(Int)= 0.00896128 Iteration 82 RMS(Cart)= 0.00002207 RMS(Int)= 0.00894119 Iteration 83 RMS(Cart)= 0.00002196 RMS(Int)= 0.00892121 Iteration 84 RMS(Cart)= 0.00002186 RMS(Int)= 0.00890132 Iteration 85 RMS(Cart)= 0.00002175 RMS(Int)= 0.00888152 Iteration 86 RMS(Cart)= 0.00002165 RMS(Int)= 0.00886182 Iteration 87 RMS(Cart)= 0.00002155 RMS(Int)= 0.00884221 Iteration 88 RMS(Cart)= 0.00002144 RMS(Int)= 0.00882269 Iteration 89 RMS(Cart)= 0.00002134 RMS(Int)= 0.00880327 Iteration 90 RMS(Cart)= 0.00002124 RMS(Int)= 0.00878393 Iteration 91 RMS(Cart)= 0.00002114 RMS(Int)= 0.00876469 Iteration 92 RMS(Cart)= 0.00002104 RMS(Int)= 0.00874554 Iteration 93 RMS(Cart)= 0.00002094 RMS(Int)= 0.00872648 Iteration 94 RMS(Cart)= 0.00002085 RMS(Int)= 0.00870750 Iteration 95 RMS(Cart)= 0.00002075 RMS(Int)= 0.00868862 Iteration 96 RMS(Cart)= 0.00002065 RMS(Int)= 0.00866982 Iteration 97 RMS(Cart)= 0.00002056 RMS(Int)= 0.00865111 Iteration 98 RMS(Cart)= 0.00002046 RMS(Int)= 0.00863248 Iteration 99 RMS(Cart)= 0.00002037 RMS(Int)= 0.00861394 Iteration100 RMS(Cart)= 0.00002027 RMS(Int)= 0.00859549 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 1.68D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00100687 RMS(Int)= 0.00822505 Iteration 2 RMS(Cart)= 0.00001928 RMS(Int)= 0.00820753 Iteration 3 RMS(Cart)= 0.00001919 RMS(Int)= 0.00819009 Iteration 4 RMS(Cart)= 0.00001910 RMS(Int)= 0.00817274 Iteration 5 RMS(Cart)= 0.00001902 RMS(Int)= 0.00815546 Iteration 6 RMS(Cart)= 0.00001893 RMS(Int)= 0.00813826 Iteration 7 RMS(Cart)= 0.00001884 RMS(Int)= 0.00812114 Iteration 8 RMS(Cart)= 0.00001876 RMS(Int)= 0.00810409 Iteration 9 RMS(Cart)= 0.00001867 RMS(Int)= 0.00808713 Iteration 10 RMS(Cart)= 0.00001859 RMS(Int)= 0.00807024 Iteration 11 RMS(Cart)= 0.00001850 RMS(Int)= 0.00805342 Iteration 12 RMS(Cart)= 0.00001842 RMS(Int)= 0.00803668 Iteration 13 RMS(Cart)= 0.00001834 RMS(Int)= 0.00802002 Iteration 14 RMS(Cart)= 0.00001826 RMS(Int)= 0.00800343 Iteration 15 RMS(Cart)= 0.00001817 RMS(Int)= 0.00798691 Iteration 16 RMS(Cart)= 0.00001809 RMS(Int)= 0.00797047 Iteration 17 RMS(Cart)= 0.00001801 RMS(Int)= 0.00795410 Iteration 18 RMS(Cart)= 0.00001793 RMS(Int)= 0.00793780 Iteration 19 RMS(Cart)= 0.00001785 RMS(Int)= 0.00792158 Iteration 20 RMS(Cart)= 0.00001778 RMS(Int)= 0.00790542 Iteration 21 RMS(Cart)= 0.00001770 RMS(Int)= 0.00788934 Iteration 22 RMS(Cart)= 0.00001762 RMS(Int)= 0.00787332 Iteration 23 RMS(Cart)= 0.00001754 RMS(Int)= 0.00785738 Iteration 24 RMS(Cart)= 0.00001747 RMS(Int)= 0.00784151 Iteration 25 RMS(Cart)= 0.00001739 RMS(Int)= 0.00782570 Iteration 26 RMS(Cart)= 0.00001731 RMS(Int)= 0.00780996 Iteration 27 RMS(Cart)= 0.00001724 RMS(Int)= 0.00779429 Iteration 28 RMS(Cart)= 0.00001717 RMS(Int)= 0.00777869 Iteration 29 RMS(Cart)= 0.00001709 RMS(Int)= 0.00776316 Iteration 30 RMS(Cart)= 0.00001702 RMS(Int)= 0.00774769 Iteration 31 RMS(Cart)= 0.00001694 RMS(Int)= 0.00773229 Iteration 32 RMS(Cart)= 0.00001687 RMS(Int)= 0.00771695 Iteration 33 RMS(Cart)= 0.00001680 RMS(Int)= 0.00770168 Iteration 34 RMS(Cart)= 0.00001673 RMS(Int)= 0.00768648 Iteration 35 RMS(Cart)= 0.00001666 RMS(Int)= 0.00767133 Iteration 36 RMS(Cart)= 0.00001659 RMS(Int)= 0.00765626 Iteration 37 RMS(Cart)= 0.00001652 RMS(Int)= 0.00764124 Iteration 38 RMS(Cart)= 0.00001645 RMS(Int)= 0.00762629 Iteration 39 RMS(Cart)= 0.00001638 RMS(Int)= 0.00761140 Iteration 40 RMS(Cart)= 0.00001631 RMS(Int)= 0.00759658 Iteration 41 RMS(Cart)= 0.00001624 RMS(Int)= 0.00758181 Iteration 42 RMS(Cart)= 0.00001617 RMS(Int)= 0.00756711 Iteration 43 RMS(Cart)= 0.00001611 RMS(Int)= 0.00755247 Iteration 44 RMS(Cart)= 0.00001604 RMS(Int)= 0.00753789 Iteration 45 RMS(Cart)= 0.00001597 RMS(Int)= 0.00752336 Iteration 46 RMS(Cart)= 0.00001591 RMS(Int)= 0.00750890 Iteration 47 RMS(Cart)= 0.00001584 RMS(Int)= 0.00749450 Iteration 48 RMS(Cart)= 0.00001578 RMS(Int)= 0.00748016 Iteration 49 RMS(Cart)= 0.00001571 RMS(Int)= 0.00746588 Iteration 50 RMS(Cart)= 0.00001565 RMS(Int)= 0.00745165 Iteration 51 RMS(Cart)= 0.00001558 RMS(Int)= 0.00743748 Iteration 52 RMS(Cart)= 0.00001552 RMS(Int)= 0.00742337 Iteration 53 RMS(Cart)= 0.00001546 RMS(Int)= 0.00740932 Iteration 54 RMS(Cart)= 0.00001539 RMS(Int)= 0.00739532 Iteration 55 RMS(Cart)= 0.00001533 RMS(Int)= 0.00738139 Iteration 56 RMS(Cart)= 0.00001527 RMS(Int)= 0.00736750 Iteration 57 RMS(Cart)= 0.00001521 RMS(Int)= 0.00735367 Iteration 58 RMS(Cart)= 0.00001515 RMS(Int)= 0.00733990 Iteration 59 RMS(Cart)= 0.00001508 RMS(Int)= 0.00732619 Iteration 60 RMS(Cart)= 0.00001502 RMS(Int)= 0.00731252 Iteration 61 RMS(Cart)= 0.00001496 RMS(Int)= 0.00729892 Iteration 62 RMS(Cart)= 0.00001490 RMS(Int)= 0.00728536 Iteration 63 RMS(Cart)= 0.00001485 RMS(Int)= 0.00727186 Iteration 64 RMS(Cart)= 0.00001479 RMS(Int)= 0.00725842 Iteration 65 RMS(Cart)= 0.00001473 RMS(Int)= 0.00724502 Iteration 66 RMS(Cart)= 0.00001467 RMS(Int)= 0.00723168 Iteration 67 RMS(Cart)= 0.00001461 RMS(Int)= 0.00721840 Iteration 68 RMS(Cart)= 0.00001455 RMS(Int)= 0.00720516 Iteration 69 RMS(Cart)= 0.00001450 RMS(Int)= 0.00719198 Iteration 70 RMS(Cart)= 0.00001444 RMS(Int)= 0.00717884 Iteration 71 RMS(Cart)= 0.00001438 RMS(Int)= 0.00716576 Iteration 72 RMS(Cart)= 0.00001433 RMS(Int)= 0.00715273 Iteration 73 RMS(Cart)= 0.00001427 RMS(Int)= 0.00713975 Iteration 74 RMS(Cart)= 0.00001422 RMS(Int)= 0.00712682 Iteration 75 RMS(Cart)= 0.00001416 RMS(Int)= 0.00711394 Iteration 76 RMS(Cart)= 0.00001411 RMS(Int)= 0.00710111 Iteration 77 RMS(Cart)= 0.00001405 RMS(Int)= 0.00708833 Iteration 78 RMS(Cart)= 0.00001400 RMS(Int)= 0.00707560 Iteration 79 RMS(Cart)= 0.00001394 RMS(Int)= 0.00706291 Iteration 80 RMS(Cart)= 0.00001389 RMS(Int)= 0.00705028 Iteration 81 RMS(Cart)= 0.00001384 RMS(Int)= 0.00703769 Iteration 82 RMS(Cart)= 0.00001379 RMS(Int)= 0.00702515 Iteration 83 RMS(Cart)= 0.00001373 RMS(Int)= 0.00701266 Iteration 84 RMS(Cart)= 0.00001368 RMS(Int)= 0.00700022 Iteration 85 RMS(Cart)= 0.00001363 RMS(Int)= 0.00698782 Iteration 86 RMS(Cart)= 0.00001358 RMS(Int)= 0.00697547 Iteration 87 RMS(Cart)= 0.00001353 RMS(Int)= 0.00696317 Iteration 88 RMS(Cart)= 0.00001348 RMS(Int)= 0.00695091 Iteration 89 RMS(Cart)= 0.00001342 RMS(Int)= 0.00693870 Iteration 90 RMS(Cart)= 0.00001337 RMS(Int)= 0.00692653 Iteration 91 RMS(Cart)= 0.00001332 RMS(Int)= 0.00691441 Iteration 92 RMS(Cart)= 0.00001327 RMS(Int)= 0.00690234 Iteration 93 RMS(Cart)= 0.00001323 RMS(Int)= 0.00689031 Iteration 94 RMS(Cart)= 0.00001318 RMS(Int)= 0.00687832 Iteration 95 RMS(Cart)= 0.00001313 RMS(Int)= 0.00686638 Iteration 96 RMS(Cart)= 0.00001308 RMS(Int)= 0.00685448 Iteration 97 RMS(Cart)= 0.00001303 RMS(Int)= 0.00684263 Iteration 98 RMS(Cart)= 0.00001298 RMS(Int)= 0.00683082 Iteration 99 RMS(Cart)= 0.00001293 RMS(Int)= 0.00681905 Iteration100 RMS(Cart)= 0.00001289 RMS(Int)= 0.00680732 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 1.09D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00575395 RMS(Int)= 0.00136149 Iteration 2 RMS(Cart)= 0.00074445 RMS(Int)= 0.00018279 Iteration 3 RMS(Cart)= 0.00019537 RMS(Int)= 0.00001491 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00001481 ITry= 9 IFail=0 DXMaxC= 2.88D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65568 0.00975 -0.00001 0.01593 0.00318 2.65886 R2 2.61355 0.00552 0.00003 0.02007 0.00404 2.61759 R3 2.84042 -0.00984 -0.00010 -0.04527 -0.00915 2.83127 R4 2.61197 0.00688 0.00002 0.02160 0.00434 2.61631 R5 2.80341 0.00447 -0.00012 -0.02165 -0.00445 2.79897 R6 2.66110 -0.00011 0.00001 0.00031 0.00007 2.66118 R7 2.05590 -0.00027 0.00000 -0.00329 -0.00065 2.05524 R8 2.63526 -0.00044 0.00004 0.00622 0.00128 2.63655 R9 2.05666 0.00037 -0.00001 -0.00251 -0.00051 2.05615 R10 2.66889 -0.00481 0.00004 -0.00673 -0.00131 2.66758 R11 2.05581 0.00057 -0.00001 -0.00220 -0.00045 2.05537 R12 2.05462 0.00021 0.00000 -0.00221 -0.00044 2.05418 R13 2.12712 -0.00396 -0.00004 -0.01176 -0.00240 2.12472 R14 2.13491 -0.00492 -0.00005 -0.01524 -0.00310 2.13181 R15 3.23711 0.05900 -0.00001 0.11563 0.02311 3.26022 R16 2.13800 -0.00865 0.00001 -0.01952 -0.00390 2.13410 R17 2.14251 -0.00967 0.00001 -0.02270 -0.00453 2.13798 R18 3.35511 0.01535 -0.00009 0.11334 0.02258 3.37769 R19 2.89927 -0.04926 0.00003 -0.06038 -0.01205 2.88722 R20 2.90837 -0.03327 -0.00009 -0.10654 -0.02140 2.88697 A1 2.10085 0.00073 0.00000 0.00444 0.00089 2.10174 A2 1.95020 0.00147 0.00001 0.01725 0.00346 1.95366 A3 2.23212 -0.00219 -0.00001 -0.02169 -0.00435 2.22778 A4 2.12436 -0.00626 0.00003 -0.01251 -0.00247 2.12189 A5 1.93249 0.00886 -0.00003 0.02887 0.00574 1.93823 A6 2.22628 -0.00260 0.00000 -0.01637 -0.00328 2.22301 A7 2.06233 0.00173 -0.00002 0.00223 0.00042 2.06276 A8 2.12091 -0.00097 0.00002 -0.00077 -0.00013 2.12077 A9 2.09995 -0.00077 0.00000 -0.00146 -0.00029 2.09966 A10 2.10251 0.00208 0.00000 0.00563 0.00113 2.10364 A11 2.07935 -0.00041 -0.00001 -0.00014 -0.00004 2.07931 A12 2.10132 -0.00166 0.00001 -0.00549 -0.00109 2.10023 A13 2.10803 0.00088 0.00001 0.00159 0.00033 2.10836 A14 2.09657 -0.00057 0.00000 -0.00113 -0.00023 2.09634 A15 2.07859 -0.00030 -0.00001 -0.00046 -0.00010 2.07849 A16 2.06827 0.00085 -0.00002 -0.00138 -0.00030 2.06798 A17 2.11694 -0.00022 0.00002 0.00299 0.00062 2.11756 A18 2.09797 -0.00063 0.00000 -0.00161 -0.00032 2.09765 A19 1.88402 0.00341 0.00000 0.02764 0.00554 1.88956 A20 1.88568 0.00247 -0.00005 0.02267 0.00449 1.89017 A21 1.98257 -0.00292 0.00000 -0.00454 -0.00092 1.98165 A22 1.80049 -0.00256 0.00007 -0.03260 -0.00647 1.79402 A23 1.95693 -0.00003 0.00000 -0.00743 -0.00149 1.95544 A24 1.94371 -0.00013 -0.00002 -0.00634 -0.00129 1.94242 A25 1.87597 0.00412 -0.00003 0.05716 0.01138 1.88734 A26 1.89284 0.00545 -0.00004 0.04959 0.00988 1.90273 A27 1.97198 0.00020 0.00005 -0.02004 -0.00395 1.96803 A28 1.78562 -0.00108 -0.00001 -0.02193 -0.00449 1.78113 A29 1.96841 -0.00368 0.00001 -0.03216 -0.00641 1.96200 A30 1.95774 -0.00453 0.00001 -0.02682 -0.00536 1.95238 A31 1.58701 -0.00765 -0.00003 -0.02184 -0.00440 1.58261 A32 3.11148 0.02305 0.00025 0.10950 0.02215 3.13364 A33 1.44399 0.02370 -0.00020 0.06892 0.01357 1.45757 A34 1.58376 -0.01468 -0.00022 -0.08436 -0.01707 1.56668 A35 1.66824 -0.00122 0.00045 0.03809 0.00804 1.67628 A36 3.03100 0.01605 -0.00023 0.04708 0.00918 3.04017 A37 3.11496 0.00104 -0.00001 0.01730 0.00346 3.11842 D1 0.00157 0.00016 0.00000 -0.00039 -0.00007 0.00149 D2 3.13261 -0.00037 0.00000 -0.00162 -0.00033 3.13228 D3 -3.13758 0.00033 0.00001 -0.00043 -0.00007 -3.13765 D4 -0.00653 -0.00021 0.00001 -0.00166 -0.00033 -0.00686 D5 0.00119 -0.00001 0.00000 0.00009 0.00002 0.00121 D6 -3.14105 0.00002 0.00000 0.00012 0.00003 -3.14102 D7 3.13990 -0.00020 -0.00001 0.00020 0.00003 3.13993 D8 -0.00234 -0.00017 -0.00001 0.00023 0.00004 -0.00230 D9 2.16601 -0.00023 -0.00002 0.00314 0.00060 2.16661 D10 -2.18112 -0.00040 0.00003 -0.01069 -0.00211 -2.18322 D11 -0.01548 -0.00073 -0.00003 -0.00504 -0.00105 -0.01652 D12 -0.97291 -0.00005 -0.00002 0.00304 0.00059 -0.97232 D13 0.96316 -0.00022 0.00004 -0.01078 -0.00212 0.96104 D14 3.12880 -0.00055 -0.00002 -0.00514 -0.00106 3.12774 D15 -0.00342 -0.00021 0.00000 0.00029 0.00005 -0.00337 D16 3.13868 -0.00018 0.00000 0.00011 0.00002 3.13870 D17 -3.13257 0.00035 0.00000 0.00145 0.00030 -3.13228 D18 0.00953 0.00038 0.00000 0.00127 0.00026 0.00979 D19 -2.15763 0.00281 -0.00001 0.01977 0.00399 -2.15364 D20 2.20708 -0.00036 0.00004 -0.00447 -0.00087 2.20620 D21 0.02531 0.00127 0.00002 0.00710 0.00145 0.02676 D22 0.97265 0.00222 -0.00001 0.01850 0.00372 0.97637 D23 -0.94583 -0.00096 0.00003 -0.00574 -0.00114 -0.94697 D24 -3.12760 0.00067 0.00001 0.00583 0.00118 -3.12642 D25 0.00256 0.00013 0.00000 0.00012 0.00003 0.00259 D26 -3.13994 0.00007 0.00000 -0.00007 -0.00001 -3.13995 D27 -3.13953 0.00010 0.00000 0.00030 0.00006 -3.13947 D28 0.00115 0.00004 0.00000 0.00011 0.00002 0.00117 D29 0.00013 0.00003 0.00000 -0.00038 -0.00007 0.00005 D30 3.14090 -0.00005 0.00000 -0.00014 -0.00003 3.14087 D31 -3.14054 0.00009 0.00000 -0.00020 -0.00004 -3.14058 D32 0.00024 0.00001 0.00000 0.00004 0.00001 0.00024 D33 -0.00201 -0.00008 0.00000 0.00028 0.00005 -0.00196 D34 3.14022 -0.00012 0.00000 0.00024 0.00004 3.14027 D35 3.14038 -0.00001 0.00000 0.00004 0.00001 3.14039 D36 -0.00057 -0.00004 0.00000 0.00001 0.00000 -0.00057 D37 0.02522 0.00113 0.00003 0.00726 0.00149 0.02671 D38 -2.86581 0.00056 0.00043 0.02250 0.00493 -2.86088 D39 -3.08975 0.00009 0.00003 -0.01004 -0.00197 -3.09172 D40 -2.11662 -0.00116 0.00002 -0.02029 -0.00403 -2.12065 D41 1.27554 -0.00173 0.00042 -0.00505 -0.00059 1.27495 D42 1.05160 -0.00220 0.00003 -0.03759 -0.00749 1.04411 D43 2.15905 0.00213 -0.00005 0.02893 0.00574 2.16479 D44 -0.73197 0.00156 0.00035 0.04417 0.00918 -0.72279 D45 -0.95591 0.00109 -0.00004 0.01163 0.00228 -0.95363 D46 -0.02910 -0.00117 -0.00003 -0.00779 -0.00160 -0.03069 D47 3.10503 0.00456 0.00004 0.01891 0.00387 3.10890 D48 2.10282 0.00164 -0.00002 0.02819 0.00558 2.10840 D49 -1.04623 0.00737 0.00004 0.05490 0.01105 -1.03519 D50 -2.17522 -0.00506 -0.00002 -0.03767 -0.00757 -2.18279 D51 0.95891 0.00068 0.00004 -0.01096 -0.00210 0.95681 Item Value Threshold Converged? Maximum Force 0.059002 0.000450 NO RMS Force 0.009527 0.000300 NO Maximum Displacement 0.028816 0.001800 NO RMS Displacement 0.006693 0.001200 NO Predicted change in Energy=-4.605729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577782 -0.463473 -0.011007 2 6 0 -3.170793 -0.460939 -0.018311 3 6 0 -2.447904 0.719790 -0.007028 4 6 0 -3.159184 1.935101 0.007990 5 6 0 -4.554362 1.939726 0.014416 6 6 0 -5.281233 0.729656 0.006087 7 6 0 -5.135046 -1.854193 -0.020348 8 6 0 -2.636265 -1.842263 -0.023773 9 1 0 -1.360321 0.720499 -0.010005 10 1 0 -2.606516 2.872325 0.015438 11 1 0 -5.096848 2.882354 0.026697 12 1 0 -6.368135 0.744885 0.012452 13 1 0 -5.817686 -1.966219 0.866005 14 1 0 -1.953867 -1.958669 0.868496 15 1 0 -1.915654 -1.955311 -0.888607 16 1 0 -5.842868 -1.946272 -0.893922 17 16 0 -3.923515 -3.081691 -0.063596 18 8 0 -2.859005 -4.176873 -0.105212 19 8 0 -5.125169 -4.022813 -0.128675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407010 0.000000 3 C 2.436495 1.384492 0.000000 4 C 2.786743 2.396212 1.408235 0.000000 5 C 2.403447 2.771015 2.434311 1.395200 0.000000 6 C 1.385169 2.423235 2.833377 2.440531 1.411623 7 C 1.498243 2.408204 3.721062 4.273591 3.838258 8 C 2.381327 1.481150 2.569022 3.813520 4.240754 9 H 3.428388 2.161869 1.087587 2.170597 3.418919 10 H 3.874808 3.380858 2.158488 1.088066 2.159594 11 H 3.386061 3.858669 3.419756 2.156892 1.087654 12 H 2.160102 3.417302 3.920360 3.422572 2.171963 13 H 2.136529 3.170792 4.396847 4.798345 4.192564 14 H 3.145484 2.123801 2.860902 4.165898 4.763351 15 H 3.175325 2.136805 2.866468 4.181574 4.790568 16 H 2.139784 3.180077 4.406841 4.804234 4.193603 17 S 2.699241 2.727083 4.078221 5.075187 5.061490 18 O 4.092971 3.730004 4.914871 6.120388 6.348333 19 O 3.603107 4.064322 5.447461 6.275389 5.991508 6 7 8 9 10 6 C 0.000000 7 C 2.588116 0.000000 8 C 3.689379 2.498813 0.000000 9 H 3.920956 4.569212 2.862860 0.000000 10 H 3.427131 5.360478 4.714845 2.486767 0.000000 11 H 2.160678 4.736935 5.327197 4.317013 2.490378 12 H 1.087027 2.876941 4.541091 5.007924 4.321550 13 H 2.880101 1.124353 3.305830 5.277684 5.869122 14 H 4.363738 3.304672 1.129319 2.881320 4.948956 15 H 4.397346 3.335953 1.131369 2.870592 4.959906 16 H 2.878549 1.128105 3.324196 5.290199 5.875355 17 S 4.046557 1.725234 1.787395 4.585791 6.098446 18 O 5.472989 3.253061 2.346625 5.122438 7.054751 19 O 4.756940 2.171346 3.310657 6.056994 7.342160 11 12 13 14 15 11 H 0.000000 12 H 2.486996 0.000000 13 H 4.973199 2.895105 0.000000 14 H 5.832878 5.246692 3.863827 0.000000 15 H 5.861807 5.284653 4.278392 1.757521 0.000000 16 H 4.971893 2.887862 1.760220 4.269730 3.927228 17 S 6.079038 4.541436 2.386697 2.451425 2.445584 18 O 7.406621 6.045787 3.818907 2.586080 2.537510 19 O 6.906973 4.929079 2.387163 3.913080 3.892692 16 17 18 19 16 H 0.000000 17 S 2.379608 0.000000 18 O 3.808028 1.527853 0.000000 19 O 2.326524 1.527717 2.271516 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 0.786738 0.692826 0.010132 2 6 0 0.819547 -0.713781 0.002588 3 6 0 2.015627 -1.410976 -0.008862 4 6 0 3.215342 -0.673586 -0.017045 5 6 0 3.189927 0.721367 -0.010519 6 6 0 1.964490 1.421909 0.004448 7 6 0 -0.615627 1.219895 0.027526 8 6 0 -0.549750 -1.278046 0.023531 9 1 0 2.039790 -2.498290 -0.012000 10 1 0 4.164266 -1.205864 -0.027638 11 1 0 4.120670 1.284107 -0.016233 12 1 0 1.956338 2.508888 0.010669 13 1 0 -0.725375 1.900199 0.915957 14 1 0 -0.634254 -1.962552 0.917774 15 1 0 -0.663748 -2.001172 -0.839075 16 1 0 -0.739713 1.925318 -0.844026 17 16 0 -1.817251 -0.017900 0.007649 18 8 0 -2.889761 -1.105846 -0.013112 19 8 0 -2.785205 1.163112 -0.039214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7375240 0.6518064 0.5299627 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 338.4146280948 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000007 0.000042 Ang= 0.01 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) = 0.276879404942E-01 A.U. after 16 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.0008 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 -0.005058728 -0.006757138 0.000071839 2 6 0.000175590 -0.008116044 0.000106371 3 6 0.000029920 0.006378023 -0.000204862 4 6 -0.000159621 -0.002113330 -0.000007800 5 6 -0.001493266 -0.003911141 -0.000003031 6 6 0.000716099 0.007006806 -0.000120511 7 6 -0.026157477 0.061245606 0.002307269 8 6 0.027352847 0.014372508 0.000104653 9 1 -0.000220202 -0.000223515 -0.000027785 10 1 -0.000254161 0.000712807 0.000002215 11 1 -0.000166074 0.000678051 0.000007735 12 1 -0.000185425 0.000039981 0.000006913 13 1 0.000127071 -0.002926633 -0.005036082 14 1 -0.004621032 -0.005279050 -0.007480726 15 1 -0.005552687 -0.004226706 0.007737098 16 1 0.000625739 -0.002454840 0.005690523 17 16 0.008026282 -0.102596716 -0.007521268 18 8 -0.022595313 0.039563626 0.003157904 19 8 0.029410438 0.008607705 0.001209545 ------------------------------------------------------------------- Cartesian Forces: Max 0.102596716 RMS 0.018546262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051698621 RMS 0.008279114 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 7 9 10 DE= -4.70D-03 DEPred=-4.61D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-02 DXNew= 1.2000D+00 1.9018D-01 Trust test= 1.02D+00 RLast= 6.34D-02 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01631 0.01662 0.01908 0.02085 0.02127 Eigenvalues --- 0.02134 0.02189 0.02224 0.02241 0.03817 Eigenvalues --- 0.04002 0.05222 0.05382 0.06426 0.07509 Eigenvalues --- 0.08372 0.09799 0.11176 0.11763 0.11873 Eigenvalues --- 0.15991 0.16000 0.16000 0.16004 0.20764 Eigenvalues --- 0.21368 0.22003 0.22631 0.23949 0.24665 Eigenvalues --- 0.30933 0.33625 0.33654 0.33803 0.33831 Eigenvalues --- 0.35372 0.36324 0.37229 0.37232 0.37372 Eigenvalues --- 0.37877 0.40309 0.42034 0.44273 0.46137 Eigenvalues --- 0.47676 0.49000 0.51223 0.56591 0.84454 Eigenvalues --- 0.86652 RFO step: Lambda=-4.84999531D-03 EMin= 1.63097381D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00171129 RMS(Int)= 0.01656166 Iteration 2 RMS(Cart)= 0.00025089 RMS(Int)= 0.01628366 Iteration 3 RMS(Cart)= 0.00024192 RMS(Int)= 0.01601524 Iteration 4 RMS(Cart)= 0.00023343 RMS(Int)= 0.01575583 Iteration 5 RMS(Cart)= 0.00022537 RMS(Int)= 0.01550489 Iteration 6 RMS(Cart)= 0.00021771 RMS(Int)= 0.01526192 Iteration 7 RMS(Cart)= 0.00021041 RMS(Int)= 0.01502641 Iteration 8 RMS(Cart)= 0.00020345 RMS(Int)= 0.01479785 Iteration 9 RMS(Cart)= 0.00019680 RMS(Int)= 0.01457569 Iteration 10 RMS(Cart)= 0.00019041 RMS(Int)= 0.01435933 Iteration 11 RMS(Cart)= 0.00018427 RMS(Int)= 0.01414800 Iteration 12 RMS(Cart)= 0.00017832 RMS(Int)= 0.01394056 Iteration 13 RMS(Cart)= 0.00017250 RMS(Int)= 0.01373498 Iteration 14 RMS(Cart)= 0.00016672 RMS(Int)= 0.01352620 Iteration 15 RMS(Cart)= 0.00016071 RMS(Int)= 0.01329054 Iteration 16 RMS(Cart)= 0.00015322 RMS(Int)= 0.51718228 Iteration 17 RMS(Cart)= 0.01106527 RMS(Int)= 0.50703713 Iteration 18 RMS(Cart)= 0.00034947 RMS(Int)= 0.47439157 Iteration 19 RMS(Cart)= 0.00014450 RMS(Int)= 0.44108719 Iteration 20 RMS(Cart)= 0.00016383 RMS(Int)= 0.40882714 Iteration 21 RMS(Cart)= 0.00016884 RMS(Int)= 0.38016193 Iteration 22 RMS(Cart)= 0.00012732 RMS(Int)= 0.36112544 Iteration 23 RMS(Cart)= 0.00005487 RMS(Int)= 0.35437579 Iteration 24 RMS(Cart)= 0.00003167 RMS(Int)= 0.35067685 Iteration 25 RMS(Cart)= 0.00002621 RMS(Int)= 0.34762953 Iteration 26 RMS(Cart)= 0.00002396 RMS(Int)= 0.34482603 Iteration 27 RMS(Cart)= 0.00002278 RMS(Int)= 0.34213724 Iteration 28 RMS(Cart)= 0.00002206 RMS(Int)= 0.33950217 Iteration 29 RMS(Cart)= 0.00002162 RMS(Int)= 0.33688237 Iteration 30 RMS(Cart)= 0.00002135 RMS(Int)= 0.33424515 Iteration 31 RMS(Cart)= 0.00002121 RMS(Int)= 0.33155251 Iteration 32 RMS(Cart)= 0.00002119 RMS(Int)= 0.32874491 Iteration 33 RMS(Cart)= 0.00002135 RMS(Int)= 0.32569447 Iteration 34 RMS(Cart)= 0.00002797 RMS(Int)= 0.32104307 Iteration 35 RMS(Cart)= 0.00001099 RMS(Int)= 0.31706774 Iteration 36 RMS(Cart)= 0.00006792 RMS(Int)= 0.31306390 Iteration 37 RMS(Cart)= 0.00009347 RMS(Int)= 0.30911102 New curvilinear step failed, DQL= 5.44D+00 SP=-3.39D-01. ITry= 1 IFail=1 DXMaxC= 6.68D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00161267 RMS(Int)= 0.01528451 Iteration 2 RMS(Cart)= 0.00020737 RMS(Int)= 0.01506043 Iteration 3 RMS(Cart)= 0.00020090 RMS(Int)= 0.01484308 Iteration 4 RMS(Cart)= 0.00019473 RMS(Int)= 0.01463211 Iteration 5 RMS(Cart)= 0.00018883 RMS(Int)= 0.01442719 Iteration 6 RMS(Cart)= 0.00018319 RMS(Int)= 0.01422799 Iteration 7 RMS(Cart)= 0.00017778 RMS(Int)= 0.01403420 Iteration 8 RMS(Cart)= 0.00017259 RMS(Int)= 0.01384549 Iteration 9 RMS(Cart)= 0.00016759 RMS(Int)= 0.01366151 Iteration 10 RMS(Cart)= 0.00016278 RMS(Int)= 0.01348188 Iteration 11 RMS(Cart)= 0.00015813 RMS(Int)= 0.01330610 Iteration 12 RMS(Cart)= 0.00015361 RMS(Int)= 0.01313352 Iteration 13 RMS(Cart)= 0.00014919 RMS(Int)= 0.01296299 Iteration 14 RMS(Cart)= 0.00014481 RMS(Int)= 0.01279207 Iteration 15 RMS(Cart)= 0.00014034 RMS(Int)= 0.01261263 Iteration 16 RMS(Cart)= 0.00013538 RMS(Int)= 0.01230963 Iteration 17 RMS(Cart)= 0.00012377 RMS(Int)= 0.51846773 Iteration 18 RMS(Cart)= 0.01041687 RMS(Int)= 0.50888959 Iteration 19 RMS(Cart)= 0.00030036 RMS(Int)= 0.47642477 Iteration 20 RMS(Cart)= 0.00015588 RMS(Int)= 0.44312690 Iteration 21 RMS(Cart)= 0.00018090 RMS(Int)= 0.41094600 Iteration 22 RMS(Cart)= 0.00018153 RMS(Int)= 0.38235988 Iteration 23 RMS(Cart)= 0.00013581 RMS(Int)= 0.36329277 Iteration 24 RMS(Cart)= 0.00005737 RMS(Int)= 0.35680530 Iteration 25 RMS(Cart)= 0.00003399 RMS(Int)= 0.35313396 Iteration 26 RMS(Cart)= 0.00002825 RMS(Int)= 0.35008229 Iteration 27 RMS(Cart)= 0.00002580 RMS(Int)= 0.34727687 Iteration 28 RMS(Cart)= 0.00002451 RMS(Int)= 0.34458705 Iteration 29 RMS(Cart)= 0.00002373 RMS(Int)= 0.34195151 Iteration 30 RMS(Cart)= 0.00002324 RMS(Int)= 0.33933176 Iteration 31 RMS(Cart)= 0.00002294 RMS(Int)= 0.33669519 Iteration 32 RMS(Cart)= 0.00002279 RMS(Int)= 0.33400402 Iteration 33 RMS(Cart)= 0.00002278 RMS(Int)= 0.33119883 Iteration 34 RMS(Cart)= 0.00002343 RMS(Int)= 0.32812900 Iteration 35 RMS(Cart)= 0.00002316 RMS(Int)= 0.32444621 Iteration 36 RMS(Cart)= 0.00001879 RMS(Int)= 0.31934880 Iteration 37 RMS(Cart)= 0.00002731 RMS(Int)= 0.31596859 Iteration 38 RMS(Cart)= 0.00014825 RMS(Int)= 0.31137763 Iteration 39 RMS(Cart)= 0.00007806 RMS(Int)= 0.30771048 New curvilinear step failed, DQL= 4.61D+00 SP=-9.99D-01. ITry= 2 IFail=1 DXMaxC= 6.46D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00152327 RMS(Int)= 0.01409589 Iteration 2 RMS(Cart)= 0.00016897 RMS(Int)= 0.01391843 Iteration 3 RMS(Cart)= 0.00016445 RMS(Int)= 0.01374556 Iteration 4 RMS(Cart)= 0.00016010 RMS(Int)= 0.01357706 Iteration 5 RMS(Cart)= 0.00015592 RMS(Int)= 0.01341274 Iteration 6 RMS(Cart)= 0.00015189 RMS(Int)= 0.01325242 Iteration 7 RMS(Cart)= 0.00014801 RMS(Int)= 0.01309589 Iteration 8 RMS(Cart)= 0.00014426 RMS(Int)= 0.01294298 Iteration 9 RMS(Cart)= 0.00014064 RMS(Int)= 0.01279347 Iteration 10 RMS(Cart)= 0.00013713 RMS(Int)= 0.01264714 Iteration 11 RMS(Cart)= 0.00013373 RMS(Int)= 0.01250373 Iteration 12 RMS(Cart)= 0.00013041 RMS(Int)= 0.01236289 Iteration 13 RMS(Cart)= 0.00012717 RMS(Int)= 0.01222412 Iteration 14 RMS(Cart)= 0.00012397 RMS(Int)= 0.01208648 Iteration 15 RMS(Cart)= 0.00012077 RMS(Int)= 0.01194779 Iteration 16 RMS(Cart)= 0.00011745 RMS(Int)= 0.01179947 Iteration 17 RMS(Cart)= 0.00011356 RMS(Int)= 0.50281757 Iteration 18 RMS(Cart)= 0.00000003 RMS(Int)= 0.50019645 ITry= 3 IFail=0 DXMaxC= 1.77D-02 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65886 0.00727 0.00636 -0.00070 0.00143 2.66029 R2 2.61759 0.00378 0.00809 -0.00641 0.00073 2.61832 R3 2.83127 -0.00777 -0.01831 0.01467 -0.00163 2.82964 R4 2.61631 0.00495 0.00868 -0.00496 0.00117 2.61748 R5 2.79897 0.00430 -0.00889 0.02253 0.00226 2.80123 R6 2.66118 -0.00092 0.00015 -0.00560 -0.00107 2.66011 R7 2.05524 -0.00022 -0.00131 0.00107 -0.00011 2.05513 R8 2.63655 -0.00110 0.00257 -0.00827 -0.00100 2.63554 R9 2.05615 0.00048 -0.00102 0.00384 0.00051 2.05666 R10 2.66758 -0.00483 -0.00262 -0.00970 -0.00257 2.66501 R11 2.05537 0.00067 -0.00089 0.00440 0.00065 2.05602 R12 2.05418 0.00019 -0.00088 0.00181 0.00014 2.05432 R13 2.12472 -0.00376 -0.00479 -0.00113 -0.00141 2.12331 R14 2.13181 -0.00460 -0.00619 -0.00143 -0.00182 2.12999 R15 3.26022 0.05170 0.04622 0.03828 0.01902 3.27924 R16 2.13410 -0.00816 -0.00780 -0.01234 -0.00437 2.12973 R17 2.13798 -0.00903 -0.00907 -0.01252 -0.00472 2.13326 R18 3.37769 0.01245 0.04516 -0.00610 0.00997 3.38766 R19 2.88722 -0.04419 -0.02410 -0.03341 -0.01257 2.87466 R20 2.88697 -0.02849 -0.04280 0.00493 -0.00960 2.87736 A1 2.10174 0.00060 0.00178 -0.00170 0.00011 2.10185 A2 1.95366 0.00115 0.00691 -0.00468 0.00078 1.95444 A3 2.22778 -0.00175 -0.00869 0.00637 -0.00089 2.22689 A4 2.12189 -0.00549 -0.00494 -0.00879 -0.00296 2.11893 A5 1.93823 0.00752 0.01149 0.00035 0.00291 1.94114 A6 2.22301 -0.00203 -0.00656 0.00830 0.00002 2.22303 A7 2.06276 0.00181 0.00085 0.00881 0.00195 2.06471 A8 2.12077 -0.00113 -0.00027 -0.00857 -0.00176 2.11901 A9 2.09966 -0.00067 -0.00058 -0.00025 -0.00019 2.09947 A10 2.10364 0.00159 0.00226 -0.00240 0.00008 2.10373 A11 2.07931 -0.00020 -0.00008 0.00279 0.00053 2.07985 A12 2.10023 -0.00139 -0.00218 -0.00039 -0.00062 2.09961 A13 2.10836 0.00054 0.00065 -0.00368 -0.00057 2.10779 A14 2.09634 -0.00047 -0.00045 -0.00023 -0.00016 2.09619 A15 2.07849 -0.00007 -0.00020 0.00390 0.00072 2.07921 A16 2.06798 0.00096 -0.00060 0.00773 0.00138 2.06936 A17 2.11756 -0.00044 0.00123 -0.00862 -0.00140 2.11616 A18 2.09765 -0.00052 -0.00063 0.00089 0.00002 2.09767 A19 1.88956 0.00330 0.01108 -0.01371 0.00002 1.88958 A20 1.89017 0.00247 0.00898 -0.01198 -0.00015 1.89002 A21 1.98165 -0.00245 -0.00183 0.00326 0.00019 1.98184 A22 1.79402 -0.00208 -0.01294 0.03822 0.00436 1.79838 A23 1.95544 -0.00049 -0.00297 -0.00525 -0.00178 1.95367 A24 1.94242 -0.00050 -0.00258 -0.00788 -0.00220 1.94022 A25 1.88734 0.00352 0.02275 -0.03960 -0.00221 1.88513 A26 1.90273 0.00467 0.01976 -0.01957 0.00100 1.90373 A27 1.96803 0.00084 -0.00790 0.01041 0.00012 1.96815 A28 1.78113 -0.00078 -0.00898 0.03018 0.00371 1.78484 A29 1.96200 -0.00366 -0.01282 0.01295 -0.00062 1.96138 A30 1.95238 -0.00433 -0.01073 0.00491 -0.00168 1.95070 A31 1.58261 -0.00711 -0.00879 -0.00895 -0.00395 1.57866 A32 3.13364 0.01955 0.04431 -0.01522 0.00795 3.14159 A33 1.45757 0.01964 0.02715 0.00216 0.00715 1.46471 A34 1.56668 -0.01181 -0.03415 0.02379 -0.00375 1.56293 A35 1.67628 -0.00061 0.01608 -0.01715 0.00060 1.67688 A36 3.04017 0.01253 0.01836 -0.00679 0.00320 3.04338 A37 3.11842 0.00066 0.00692 -0.04255 -0.00672 3.11171 D1 0.00149 0.00014 -0.00014 0.00610 0.00117 0.00266 D2 3.13228 -0.00030 -0.00066 -0.00660 -0.00147 3.13081 D3 -3.13765 0.00028 -0.00014 0.01282 0.00250 -3.13515 D4 -0.00686 -0.00017 -0.00066 0.00012 -0.00014 -0.00700 D5 0.00121 -0.00002 0.00003 0.00077 0.00016 0.00137 D6 -3.14102 0.00002 0.00005 0.00124 0.00026 -3.14077 D7 3.13993 -0.00017 0.00006 -0.00713 -0.00139 3.13854 D8 -0.00230 -0.00014 0.00008 -0.00666 -0.00130 -0.00360 D9 2.16661 -0.00045 0.00120 -0.00759 -0.00121 2.16540 D10 -2.18322 -0.00009 -0.00421 0.02433 0.00378 -2.17944 D11 -0.01652 -0.00060 -0.00209 0.00741 0.00095 -0.01557 D12 -0.97232 -0.00030 0.00118 -0.00025 0.00024 -0.97208 D13 0.96104 0.00005 -0.00423 0.03167 0.00522 0.96626 D14 3.12774 -0.00045 -0.00211 0.01475 0.00240 3.13014 D15 -0.00337 -0.00018 0.00010 -0.00853 -0.00166 -0.00503 D16 3.13870 -0.00015 0.00003 -0.00738 -0.00145 3.13725 D17 -3.13228 0.00028 0.00059 0.00646 0.00142 -3.13086 D18 0.00979 0.00031 0.00052 0.00761 0.00163 0.01142 D19 -2.15364 0.00259 0.00798 -0.00143 0.00170 -2.15194 D20 2.20620 -0.00044 -0.00175 -0.00781 -0.00200 2.20420 D21 0.02676 0.00107 0.00290 -0.00689 -0.00065 0.02611 D22 0.97637 0.00210 0.00744 -0.01518 -0.00116 0.97522 D23 -0.94697 -0.00093 -0.00228 -0.02156 -0.00485 -0.95182 D24 -3.12642 0.00058 0.00237 -0.02064 -0.00351 -3.12992 D25 0.00259 0.00011 0.00005 0.00429 0.00086 0.00345 D26 -3.13995 0.00006 -0.00002 0.00248 0.00049 -3.13947 D27 -3.13947 0.00008 0.00012 0.00314 0.00065 -3.13882 D28 0.00117 0.00003 0.00005 0.00134 0.00028 0.00145 D29 0.00005 0.00002 -0.00015 0.00242 0.00044 0.00049 D30 3.14087 -0.00004 -0.00006 -0.00177 -0.00036 3.14051 D31 -3.14058 0.00007 -0.00007 0.00425 0.00082 -3.13976 D32 0.00024 0.00001 0.00002 0.00005 0.00001 0.00026 D33 -0.00196 -0.00007 0.00011 -0.00493 -0.00095 -0.00291 D34 3.14027 -0.00010 0.00009 -0.00540 -0.00105 3.13922 D35 3.14039 0.00000 0.00002 -0.00078 -0.00015 3.14024 D36 -0.00057 -0.00003 0.00000 -0.00125 -0.00025 -0.00081 D37 0.02671 0.00092 0.00299 -0.00956 -0.00116 0.02555 D38 -2.86088 0.00039 0.00986 -0.06787 -3.04548 0.37683 D39 -3.09172 0.00026 -0.00393 0.03299 0.00556 -3.08616 D40 -2.12065 -0.00122 -0.00805 0.01034 0.00005 -2.12060 D41 1.27495 -0.00175 -0.00117 -0.04798 -3.04426 -1.76931 D42 1.04411 -0.00188 -0.01497 0.05288 0.00677 1.05088 D43 2.16479 0.00198 0.01148 -0.02896 -0.00290 2.16190 D44 -0.72279 0.00145 0.01836 -0.08727 -3.04721 2.51318 D45 -0.95363 0.00131 0.00456 0.01359 0.00382 -0.94981 D46 -0.03069 -0.00095 -0.00319 0.00963 0.00112 -0.02957 D47 3.10890 0.00397 0.00774 0.00625 0.00312 3.11202 D48 2.10840 0.00156 0.01116 -0.02502 -0.00218 2.10622 D49 -1.03519 0.00648 0.02209 -0.02839 -0.00019 -1.03537 D50 -2.18279 -0.00444 -0.01513 0.02387 0.00100 -2.18179 D51 0.95681 0.00048 -0.00420 0.02049 0.00300 0.95981 Item Value Threshold Converged? Maximum Force 0.051699 0.000450 NO RMS Force 0.008279 0.000300 NO Maximum Displacement 0.017687 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-7.369500D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578713 -0.462641 -0.011976 2 6 0 -3.170971 -0.462375 -0.020389 3 6 0 -2.449331 0.719826 -0.007511 4 6 0 -3.159570 1.935081 0.008174 5 6 0 -4.554213 1.940681 0.014735 6 6 0 -5.280545 0.731872 0.006413 7 6 0 -5.138976 -1.851235 -0.019874 8 6 0 -2.634219 -1.844122 -0.025119 9 1 0 -1.361807 0.720063 -0.009977 10 1 0 -2.606683 2.872482 0.016400 11 1 0 -5.096059 2.884063 0.027886 12 1 0 -6.367513 0.747213 0.013863 13 1 0 -5.819738 -1.961354 0.867216 14 1 0 -1.954244 -1.956848 0.866548 15 1 0 -1.917151 -1.958402 -0.889471 16 1 0 -5.844015 -1.943234 -0.894466 17 16 0 -3.923559 -3.089079 -0.061935 18 8 0 -2.858097 -4.174200 -0.098806 19 8 0 -5.116752 -4.032172 -0.134614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407767 0.000000 3 C 2.435675 1.385109 0.000000 4 C 2.786295 2.397653 1.407668 0.000000 5 C 2.403595 2.772953 2.433415 1.394670 0.000000 6 C 1.385557 2.424303 2.831273 2.438493 1.410264 7 C 1.497382 2.408730 3.720846 4.272590 3.836896 8 C 2.385314 1.482346 2.570666 3.815688 4.244137 9 H 3.427430 2.161329 1.087528 2.169920 3.417891 10 H 3.874629 3.382461 2.158531 1.088335 2.158966 11 H 3.386689 3.860951 3.419114 2.156605 1.087998 12 H 2.159680 3.417917 3.918335 3.420812 2.170811 13 H 2.135244 3.170292 4.394715 4.795483 4.189768 14 H 3.145202 2.121446 2.858964 4.163740 4.761949 15 H 3.176666 2.136694 2.869490 4.184325 4.793175 16 H 2.138208 3.178383 4.404822 4.802325 4.192258 17 S 2.707379 2.732708 4.084614 5.082399 5.069723 18 O 4.091910 3.725814 4.911916 6.117650 6.346768 19 O 3.611936 4.067256 5.450943 6.281645 6.001144 6 7 8 9 10 6 C 0.000000 7 C 2.587118 0.000000 8 C 3.693208 2.504773 0.000000 9 H 3.918790 4.569319 2.862570 0.000000 10 H 3.425178 5.359788 4.716867 2.486628 0.000000 11 H 2.160190 4.735734 5.330966 4.316129 2.489430 12 H 1.087102 2.874435 4.544670 5.005836 4.319793 13 H 2.878399 1.123607 3.310218 5.275663 5.866310 14 H 4.362720 3.307478 1.127006 2.878391 4.946803 15 H 4.399159 3.338838 1.128871 2.873341 4.963214 16 H 2.878415 1.127145 3.326917 5.288257 5.873765 17 S 4.055336 1.735299 1.792672 4.590734 6.105777 18 O 5.472556 3.256502 2.341968 5.118651 7.052107 19 O 4.768945 2.184066 3.310971 6.057961 7.348299 11 12 13 14 15 11 H 0.000000 12 H 2.486547 0.000000 13 H 4.970539 2.892163 0.000000 14 H 5.831705 5.245566 3.865497 0.000000 15 H 5.864850 5.286027 4.279737 1.756411 0.000000 16 H 4.971214 2.887494 1.761942 4.269856 3.926896 17 S 6.087795 4.549263 2.393863 2.454023 2.447227 18 O 7.405647 6.045577 3.821152 2.581764 2.533830 19 O 6.918175 4.942568 2.405440 3.912896 3.886873 16 17 18 19 16 H 0.000000 17 S 2.386256 0.000000 18 O 3.811297 1.521202 0.000000 19 O 2.338792 1.522635 2.263399 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 0.789578 0.693765 0.009590 2 6 0 0.819144 -0.713659 0.000002 3 6 0 2.016219 -1.410391 -0.010206 4 6 0 3.216422 -0.674868 -0.017046 5 6 0 3.192958 0.719584 -0.009433 6 6 0 1.969275 1.420448 0.005840 7 6 0 -0.610337 1.224832 0.028569 8 6 0 -0.550908 -1.279224 0.021107 9 1 0 2.039168 -2.497671 -0.013581 10 1 0 4.165175 -1.208009 -0.027110 11 1 0 4.124874 1.281059 -0.013776 12 1 0 1.962004 2.507495 0.013901 13 1 0 -0.717775 1.902756 0.918158 14 1 0 -0.632388 -1.961796 0.914190 15 1 0 -0.666586 -1.998153 -0.841511 16 1 0 -0.733699 1.928169 -0.843529 17 16 0 -1.823050 -0.016219 0.009047 18 8 0 -2.886141 -1.104153 -0.008065 19 8 0 -2.792119 1.156996 -0.044690 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7401123 0.6504989 0.5292019 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 338.3507489042 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000019 0.000115 Ang= 0.01 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) = 0.252972543922E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0007 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 -0.003850433 -0.007226137 0.000122432 2 6 -0.000465464 -0.008165261 0.000159415 3 6 0.000330700 0.005544772 -0.000305292 4 6 0.000419435 -0.001741030 0.000001439 5 6 -0.001674815 -0.003046066 0.000049475 6 6 0.000080370 0.005965758 -0.000163769 7 6 -0.023694007 0.056633542 0.002564702 8 6 0.024392298 0.015291646 0.000020376 9 1 -0.000126054 -0.000186592 -0.000041735 10 1 -0.000232610 0.000588508 -0.000005198 11 1 -0.000126023 0.000567120 -0.000008280 12 1 -0.000226524 0.000031240 -0.000001371 13 1 0.000265225 -0.003159886 -0.005155024 14 1 -0.004081881 -0.005586498 -0.006814761 15 1 -0.004998862 -0.004256112 0.007085052 16 1 0.000721572 -0.002748884 0.005690847 17 16 0.006550100 -0.093781536 -0.007771595 18 8 -0.019203832 0.035996611 0.003366290 19 8 0.025920806 0.009278808 0.001206995 ------------------------------------------------------------------- Cartesian Forces: Max 0.093781536 RMS 0.016972185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045896479 RMS 0.007403989 Search for a local minimum. Step number 11 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 6 10 11 DE= -2.39D-03 DEPred=-7.37D-01 R= 3.24D-03 Trust test= 3.24D-03 RLast= 5.28D+00 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01631 0.01663 0.01907 0.02085 Eigenvalues --- 0.02127 0.02134 0.02188 0.02224 0.02241 Eigenvalues --- 0.03929 0.05147 0.05347 0.06378 0.07336 Eigenvalues --- 0.08414 0.10188 0.11187 0.11775 0.11869 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.20846 Eigenvalues --- 0.22005 0.22624 0.23741 0.24645 0.25285 Eigenvalues --- 0.33633 0.33654 0.33803 0.33826 0.35114 Eigenvalues --- 0.36384 0.36784 0.37231 0.37232 0.37369 Eigenvalues --- 0.40217 0.41977 0.44004 0.46018 0.47660 Eigenvalues --- 0.48570 0.48986 0.58496 0.83896 0.84996 Eigenvalues --- 2.69204 RFO step: Lambda=-1.55601546D-02 EMin= 1.18652371D-06 Quartic linear search produced a step of 0.63877. Iteration 1 RMS(Cart)= 0.00290896 RMS(Int)= 0.29977870 Iteration 2 RMS(Cart)= 0.02861352 RMS(Int)= 0.26325617 Iteration 3 RMS(Cart)= 0.02293162 RMS(Int)= 0.24182456 Iteration 4 RMS(Cart)= 0.01662741 RMS(Int)= 0.21660156 Iteration 5 RMS(Cart)= 0.00704590 RMS(Int)= 0.19108256 Iteration 6 RMS(Cart)= 0.00337434 RMS(Int)= 0.16368178 Iteration 7 RMS(Cart)= 0.00282277 RMS(Int)= 0.13507522 Iteration 8 RMS(Cart)= 0.00665124 RMS(Int)= 0.10496325 Iteration 9 RMS(Cart)= 0.01117672 RMS(Int)= 0.07426594 Iteration 10 RMS(Cart)= 0.00799312 RMS(Int)= 0.04443648 Iteration 11 RMS(Cart)= 0.00487680 RMS(Int)= 0.02327794 Iteration 12 RMS(Cart)= 0.00179835 RMS(Int)= 0.02141396 SLEqS3 Cycle: 571 Max:0.317004E-02 RMS:0.519802E-03 Conv:0.204060E-03 SLEqS3 Cycle: 354 Max:0.134088 RMS:0.312293E-01 Conv:0.204060E-03 Iteration 13 RMS(Cart)= 0.00001547 RMS(Int)= 0.02140246 SLEqS3 Cycle: 571 Max:0.136452 RMS:0.313270E-01 Conv:0.135865E-06 SLEqS3 Cycle: 571 Max:0.145306 RMS:0.329656E-01 Conv:0.135865E-06 Iteration 14 RMS(Cart)= 0.01941465 RMS(Int)= 0.01498393 Iteration 15 RMS(Cart)= 0.01261309 RMS(Int)= 0.00743401 Iteration 16 RMS(Cart)= 0.00040005 RMS(Int)= 0.00724496 Iteration 17 RMS(Cart)= 0.00038744 RMS(Int)= 0.00707318 Iteration 18 RMS(Cart)= 0.00037527 RMS(Int)= 0.00691816 Iteration 19 RMS(Cart)= 0.00036347 RMS(Int)= 0.00677937 Iteration 20 RMS(Cart)= 0.00035201 RMS(Int)= 0.00665624 Iteration 21 RMS(Cart)= 0.00034084 RMS(Int)= 0.00654813 Iteration 22 RMS(Cart)= 0.00032995 RMS(Int)= 0.00645439 Iteration 23 RMS(Cart)= 0.00031933 RMS(Int)= 0.00637427 Iteration 24 RMS(Cart)= 0.00030896 RMS(Int)= 0.00630701 Iteration 25 RMS(Cart)= 0.00029888 RMS(Int)= 0.00625179 Iteration 26 RMS(Cart)= 0.00028912 RMS(Int)= 0.00620775 Iteration 27 RMS(Cart)= 0.00027980 RMS(Int)= 0.00617399 Iteration 28 RMS(Cart)= 0.00027113 RMS(Int)= 0.00614960 Iteration 29 RMS(Cart)= 0.00026360 RMS(Int)= 0.00613365 Iteration 30 RMS(Cart)= 0.00025770 RMS(Int)= 0.00612516 Iteration 31 RMS(Cart)= 0.00023631 RMS(Int)= 0.00612269 Iteration 32 RMS(Cart)= 0.00004168 RMS(Int)= 0.00612250 Iteration 33 RMS(Cart)= 0.00000283 RMS(Int)= 0.00612250 Iteration 34 RMS(Cart)= 0.00000003 RMS(Int)= 0.00612250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66029 0.00649 0.00091 0.00651 0.01350 2.67380 R2 2.61832 0.00363 0.00047 0.00757 0.00802 2.62635 R3 2.82964 -0.00769 -0.00104 -0.02374 -0.02254 2.80710 R4 2.61748 0.00454 0.00075 0.00966 0.01042 2.62790 R5 2.80123 0.00295 0.00144 -0.00277 0.00123 2.80246 R6 2.66011 -0.00070 -0.00068 -0.00633 -0.00699 2.65311 R7 2.05513 -0.00013 -0.00007 -0.00217 -0.00224 2.05289 R8 2.63554 -0.00035 -0.00064 -0.00192 -0.00255 2.63300 R9 2.05666 0.00039 0.00032 0.00079 0.00112 2.05777 R10 2.66501 -0.00380 -0.00164 -0.01361 -0.01526 2.64975 R11 2.05602 0.00055 0.00042 0.00145 0.00186 2.05788 R12 2.05432 0.00023 0.00009 -0.00089 -0.00080 2.05353 R13 2.12331 -0.00392 -0.00090 -0.01107 -0.01197 2.11134 R14 2.12999 -0.00464 -0.00116 -0.01426 -0.01542 2.11457 R15 3.27924 0.04590 0.01215 0.10233 0.11017 3.38941 R16 2.12973 -0.00730 -0.00279 -0.02778 -0.03057 2.09916 R17 2.13326 -0.00817 -0.00302 -0.03094 -0.03396 2.09930 R18 3.38766 0.01089 0.00637 0.11199 0.11405 3.50171 R19 2.87466 -0.03921 -0.00803 -0.06977 -0.07780 2.79686 R20 2.87736 -0.02612 -0.00614 -0.07087 -0.07701 2.80036 A1 2.10185 0.00057 0.00007 0.00288 0.00216 2.10401 A2 1.95444 0.00132 0.00050 0.01527 0.01792 1.97235 A3 2.22689 -0.00189 -0.00057 -0.01814 -0.02007 2.20682 A4 2.11893 -0.00467 -0.00189 -0.01575 -0.01854 2.10039 A5 1.94114 0.00687 0.00186 0.02851 0.03284 1.97398 A6 2.22303 -0.00221 0.00001 -0.01272 -0.01427 2.20876 A7 2.06471 0.00155 0.00125 0.00882 0.01052 2.07523 A8 2.11901 -0.00097 -0.00113 -0.00779 -0.00914 2.10987 A9 2.09947 -0.00058 -0.00012 -0.00103 -0.00138 2.09809 A10 2.10373 0.00138 0.00005 0.00179 0.00228 2.10601 A11 2.07985 -0.00018 0.00034 0.00293 0.00305 2.08289 A12 2.09961 -0.00120 -0.00039 -0.00471 -0.00533 2.09428 A13 2.10779 0.00044 -0.00036 -0.00237 -0.00232 2.10546 A14 2.09619 -0.00040 -0.00010 -0.00108 -0.00138 2.09480 A15 2.07921 -0.00004 0.00046 0.00345 0.00371 2.08292 A16 2.06936 0.00072 0.00088 0.00465 0.00591 2.07527 A17 2.11616 -0.00033 -0.00089 -0.00420 -0.00528 2.11088 A18 2.09767 -0.00039 0.00001 -0.00045 -0.00063 2.09704 A19 1.88958 0.00363 0.00001 0.04068 0.04248 1.93207 A20 1.89002 0.00268 -0.00010 0.04616 0.04949 1.93951 A21 1.98184 -0.00271 0.00012 -0.00382 -0.01171 1.97013 A22 1.79838 -0.00206 0.00278 -0.03274 -0.03274 1.76564 A23 1.95367 -0.00053 -0.00113 -0.02635 -0.02598 1.92768 A24 1.94022 -0.00072 -0.00140 -0.02309 -0.02171 1.91851 A25 1.88513 0.00360 -0.00141 0.05900 0.06200 1.94713 A26 1.90373 0.00498 0.00064 0.05402 0.05346 1.95718 A27 1.96815 0.00038 0.00007 -0.02243 -0.02985 1.93830 A28 1.78484 -0.00083 0.00237 -0.00951 -0.01095 1.77389 A29 1.96138 -0.00352 -0.00040 -0.04136 -0.04095 1.92043 A30 1.95070 -0.00429 -0.00107 -0.03322 -0.02996 1.92074 A31 1.57866 -0.00590 -0.00252 -0.01751 -0.00904 1.56962 A32 3.14159 -0.01778 0.00508 -0.03966 -0.00048 3.14111 A33 1.46471 0.01602 0.00457 0.02493 0.01163 1.47635 A34 1.56293 -0.01079 -0.00240 -0.01974 0.00905 1.57198 A35 1.67688 0.00085 0.00038 0.01270 -0.01166 1.66522 A36 3.04338 0.01012 0.00205 0.00742 0.00259 3.04597 A37 3.11171 0.00067 -0.00429 0.00105 -0.00451 3.10720 D1 0.00266 0.00016 0.00075 -0.00180 -0.00151 0.00115 D2 3.13081 -0.00036 -0.00094 0.00096 0.00104 3.13185 D3 -3.13515 0.00030 0.00160 -0.00454 -0.00376 -3.13891 D4 -0.00700 -0.00023 -0.00009 -0.00178 -0.00121 -0.00821 D5 0.00137 -0.00003 0.00010 -0.00066 -0.00054 0.00083 D6 -3.14077 0.00000 0.00016 -0.00072 -0.00057 -3.14134 D7 3.13854 -0.00018 -0.00089 0.00263 0.00213 3.14066 D8 -0.00360 -0.00015 -0.00083 0.00257 0.00210 -0.00150 D9 2.16540 -0.00058 -0.00077 -0.00412 -0.00569 2.15971 D10 -2.17944 0.00007 0.00241 -0.00025 0.00350 -2.17594 D11 -0.01557 -0.00073 0.00061 0.00182 0.00427 -0.01130 D12 -0.97208 -0.00044 0.00015 -0.00717 -0.00816 -0.98024 D13 0.96626 0.00021 0.00334 -0.00330 0.00103 0.96729 D14 3.13014 -0.00059 0.00153 -0.00123 0.00180 3.13194 D15 -0.00503 -0.00020 -0.00106 0.00284 0.00241 -0.00262 D16 3.13725 -0.00017 -0.00093 0.00246 0.00213 3.13938 D17 -3.13086 0.00035 0.00091 -0.00072 -0.00088 -3.13174 D18 0.01142 0.00038 0.00104 -0.00111 -0.00116 0.01026 D19 -2.15194 0.00287 0.00108 0.02565 0.02598 -2.12596 D20 2.20420 -0.00029 -0.00128 -0.01791 -0.02374 2.18046 D21 0.02611 0.00126 -0.00042 0.00060 -0.00270 0.02340 D22 0.97522 0.00229 -0.00074 0.02862 0.02871 1.00393 D23 -0.95182 -0.00087 -0.00310 -0.01495 -0.02101 -0.97284 D24 -3.12992 0.00068 -0.00224 0.00357 0.00003 -3.12989 D25 0.00345 0.00012 0.00055 -0.00147 -0.00129 0.00216 D26 -3.13947 0.00007 0.00031 -0.00055 -0.00041 -3.13988 D27 -3.13882 0.00009 0.00042 -0.00109 -0.00102 -3.13984 D28 0.00145 0.00004 0.00018 -0.00017 -0.00014 0.00130 D29 0.00049 0.00002 0.00028 -0.00090 -0.00069 -0.00020 D30 3.14051 -0.00004 -0.00023 0.00106 0.00097 3.14148 D31 -3.13976 0.00007 0.00053 -0.00183 -0.00158 -3.14134 D32 0.00026 0.00001 0.00001 0.00012 0.00008 0.00034 D33 -0.00291 -0.00007 -0.00061 0.00197 0.00161 -0.00130 D34 3.13922 -0.00010 -0.00067 0.00203 0.00164 3.14086 D35 3.14024 -0.00001 -0.00010 0.00003 -0.00003 3.14021 D36 -0.00081 -0.00004 -0.00016 0.00009 0.00000 -0.00082 D37 0.02555 0.00114 -0.00074 -0.00153 -0.00505 0.02050 D38 0.37683 0.00046 -1.94536 -0.00277 -1.94918 -1.57235 D39 -3.08616 0.00047 0.00355 -0.00259 -0.00054 -3.08670 D40 -2.12060 -0.00121 0.00003 -0.03220 -0.03231 -2.15290 D41 -1.76931 -0.00189 -1.94458 -0.03343 -1.97645 2.53743 D42 1.05088 -0.00188 0.00432 -0.03325 -0.02780 1.02308 D43 2.16190 0.00212 -0.00185 0.03879 0.03475 2.19665 D44 2.51318 0.00143 -1.94646 0.03755 -1.90939 0.60379 D45 -0.94981 0.00145 0.00244 0.03774 0.03926 -0.91055 D46 -0.02957 -0.00121 0.00072 0.00104 0.00487 -0.02469 D47 3.11202 0.00491 0.00199 0.01469 0.00439 3.11641 D48 2.10622 0.00116 -0.00140 0.03071 0.03372 2.13994 D49 -1.03537 0.00728 -0.00012 0.04436 0.03323 -1.00214 D50 -2.18179 -0.00479 0.00064 -0.02800 -0.02066 -2.20245 D51 0.95981 0.00133 0.00192 -0.01435 -0.02115 0.93866 Item Value Threshold Converged? Maximum Force 0.045896 0.000450 NO RMS Force 0.007404 0.000300 NO Maximum Displacement 0.089605 0.001800 NO RMS Displacement 0.023129 0.001200 NO Predicted change in Energy=-5.844274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577112 -0.458205 -0.011262 2 6 0 -3.162239 -0.464823 -0.019402 3 6 0 -2.454040 0.731905 -0.007991 4 6 0 -3.166241 1.941707 0.008449 5 6 0 -4.559537 1.946062 0.015877 6 6 0 -5.277854 0.741872 0.006834 7 6 0 -5.164163 -1.822694 -0.021853 8 6 0 -2.586802 -1.831614 -0.025450 9 1 0 -1.367717 0.737095 -0.012046 10 1 0 -2.618893 2.883045 0.015834 11 1 0 -5.101405 2.890573 0.028747 12 1 0 -6.364442 0.754416 0.013412 13 1 0 -5.848544 -1.964939 0.849747 14 1 0 -1.921502 -1.998329 0.848349 15 1 0 -1.886182 -1.987120 -0.873418 16 1 0 -5.873884 -1.949756 -0.877585 17 16 0 -3.922033 -3.115980 -0.060827 18 8 0 -2.897070 -4.183159 -0.093706 19 8 0 -5.082496 -4.034437 -0.136611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414912 0.000000 3 C 2.433888 1.390623 0.000000 4 C 2.783976 2.406694 1.403967 0.000000 5 C 2.404484 2.786763 2.430610 1.393322 0.000000 6 C 1.389802 2.435698 2.823871 2.428686 1.402189 7 C 1.485453 2.418991 3.724370 4.261845 3.817134 8 C 2.418221 1.482998 2.567013 3.817702 4.261950 9 H 3.424757 2.159854 1.086343 2.164763 3.413223 10 H 3.872894 3.391856 2.157580 1.088927 2.155003 11 H 3.389807 3.875740 3.416100 2.155369 1.088985 12 H 2.160001 3.426620 3.910526 3.411477 2.162801 13 H 2.151308 3.197187 4.419428 4.812943 4.201524 14 H 3.187975 2.155009 2.910514 4.216479 4.817723 15 H 3.212787 2.162187 2.909385 4.225154 4.838139 16 H 2.157975 3.208508 4.432023 4.822849 4.207514 17 S 2.737765 2.758195 4.118740 5.114316 5.102604 18 O 4.087130 3.728520 4.935735 6.131630 6.351626 19 O 3.613940 4.055031 5.444570 6.277530 6.005256 6 7 8 9 10 6 C 0.000000 7 C 2.567245 0.000000 8 C 3.723658 2.577379 0.000000 9 H 3.910185 4.578823 2.843345 0.000000 10 H 3.413909 5.350121 4.714949 2.484214 0.000000 11 H 2.156045 4.713956 5.350253 4.310401 2.482557 12 H 1.086680 2.843134 4.578169 4.996820 4.308156 13 H 2.891888 1.117273 3.379750 5.302970 5.884642 14 H 4.413836 3.361986 1.110830 2.920532 5.000725 15 H 4.441360 3.390775 1.110901 2.903811 5.004612 16 H 2.895222 1.118984 3.397793 5.317317 5.894839 17 S 4.089725 1.793598 1.853023 4.623105 6.139410 18 O 5.471213 3.273632 2.372908 5.153105 7.072526 19 O 4.782454 2.216223 3.330658 6.048357 7.344668 11 12 13 14 15 11 H 0.000000 12 H 2.481666 0.000000 13 H 4.980789 2.891453 0.000000 14 H 5.889389 5.292868 3.927185 0.000000 15 H 5.911298 5.325157 4.320891 1.722166 0.000000 16 H 4.984671 2.889130 1.727585 4.313065 3.987879 17 S 6.121897 4.577209 2.421877 2.465334 2.465628 18 O 7.410248 6.034384 3.810748 2.571514 2.540164 19 O 6.927010 4.959738 2.417137 3.886871 3.866629 16 17 18 19 16 H 0.000000 17 S 2.415966 0.000000 18 O 3.803153 1.480034 0.000000 19 O 2.349730 1.481884 2.190901 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 0.796406 0.691740 0.010310 2 6 0 0.816627 -0.722993 0.000346 3 6 0 2.026650 -1.408219 -0.011657 4 6 0 3.222742 -0.673059 -0.016919 5 6 0 3.200656 0.720057 -0.007653 6 6 0 1.983025 1.415254 0.006870 7 6 0 -0.578992 1.252634 0.026109 8 6 0 -0.538811 -1.324422 0.019129 9 1 0 2.052485 -2.494240 -0.017305 10 1 0 4.174322 -1.202337 -0.027937 11 1 0 4.134734 1.279851 -0.011746 12 1 0 1.974961 2.501876 0.014709 13 1 0 -0.717881 1.933285 0.901166 14 1 0 -0.676375 -1.993675 0.894982 15 1 0 -0.696813 -2.027018 -0.826740 16 1 0 -0.735609 1.960672 -0.826111 17 16 0 -1.848852 -0.013928 0.009676 18 8 0 -2.896714 -1.059051 -0.004603 19 8 0 -2.790539 1.128860 -0.047277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7429184 0.6456536 0.5259636 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 338.0360343001 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000028 0.000912 Ang= 0.10 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) = 0.167637576729E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0005 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 0.001985948 -0.006758922 -0.000335107 2 6 -0.001682558 -0.006808008 0.000475305 3 6 -0.000021791 0.000472542 -0.000220935 4 6 0.002356057 0.000258558 -0.000037860 5 6 -0.001343696 0.001594520 0.000005059 6 6 -0.000966413 -0.000121761 -0.000164158 7 6 -0.008061548 0.030890425 0.003188011 8 6 -0.000984193 0.001560265 0.000268695 9 1 0.000692919 -0.000197875 -0.000020821 10 1 0.000103078 0.000291501 0.000011671 11 1 -0.000015691 0.000396387 0.000029429 12 1 -0.000681639 -0.000363499 -0.000002593 13 1 0.001594230 -0.000936923 -0.002451909 14 1 -0.002224630 -0.001334074 -0.001342258 15 1 -0.002598750 -0.001016771 0.001055619 16 1 0.002001459 -0.000345379 0.002427019 17 16 0.003745543 -0.036500327 -0.006429922 18 8 0.013030427 0.019724674 0.003454472 19 8 -0.006928752 -0.000805333 0.000090283 ------------------------------------------------------------------- Cartesian Forces: Max 0.036500327 RMS 0.007479276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018611103 RMS 0.002603554 Search for a local minimum. Step number 12 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 11 12 DE= -8.53D-03 DEPred=-5.84D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.38D+00 DXNew= 6.0000D-01 1.0139D+01 Trust test= 1.46D+00 RLast= 3.38D+00 DXMaxT set to 6.00D-01 ITU= 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01624 0.01666 0.01896 0.02085 Eigenvalues --- 0.02127 0.02134 0.02188 0.02223 0.02240 Eigenvalues --- 0.03892 0.05126 0.05295 0.06388 0.07305 Eigenvalues --- 0.08132 0.09360 0.11164 0.11592 0.11844 Eigenvalues --- 0.15989 0.16000 0.16000 0.16003 0.20833 Eigenvalues --- 0.22003 0.22582 0.22805 0.24425 0.24642 Eigenvalues --- 0.33584 0.33654 0.33796 0.33804 0.35136 Eigenvalues --- 0.36512 0.36736 0.37231 0.37231 0.37300 Eigenvalues --- 0.39913 0.41959 0.43959 0.46132 0.47663 Eigenvalues --- 0.48530 0.50759 0.55888 0.79188 0.85119 Eigenvalues --- 1.28927 RFO step: Lambda=-1.55102556D-03 EMin= 1.34625371D-06 Quartic linear search produced a step of 0.14977. New curvilinear step failed, DQL= 5.43D+00 SP=-9.61D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-3.32D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00061367 RMS(Int)= 0.02650101 Iteration 2 RMS(Cart)= 0.00028184 RMS(Int)= 0.49780301 Iteration 3 RMS(Cart)= 0.00534987 RMS(Int)= 0.48453861 Iteration 4 RMS(Cart)= 0.00021845 RMS(Int)= 0.45123608 Iteration 5 RMS(Cart)= 0.00007267 RMS(Int)= 0.42005069 Iteration 6 RMS(Cart)= 0.00006195 RMS(Int)= 0.39543044 Iteration 7 RMS(Cart)= 0.00003672 RMS(Int)= 0.38442871 Iteration 8 RMS(Cart)= 0.00001499 RMS(Int)= 0.38093915 Iteration 9 RMS(Cart)= 0.00002535 RMS(Int)= 0.37020963 Iteration 10 RMS(Cart)= 0.00002225 RMS(Int)= 0.36746232 Iteration 11 RMS(Cart)= 0.00001666 RMS(Int)= 0.36472208 Iteration 12 RMS(Cart)= 0.00004775 RMS(Int)= 0.36199298 Iteration 13 RMS(Cart)= 0.00001278 RMS(Int)= 0.35925232 Iteration 14 RMS(Cart)= 0.00001207 RMS(Int)= 0.35655223 Iteration 15 RMS(Cart)= 0.00000689 RMS(Int)= 0.35387432 Iteration 16 RMS(Cart)= 0.00001647 RMS(Int)= 0.35120104 Iteration 17 RMS(Cart)= 0.00002927 RMS(Int)= 0.34853031 Iteration 18 RMS(Cart)= 0.00000510 RMS(Int)= 0.34588194 Iteration 19 RMS(Cart)= 0.00006010 RMS(Int)= 0.34317985 Iteration 20 RMS(Cart)= 0.00005878 RMS(Int)= 0.34054852 Iteration 21 RMS(Cart)= 0.00002009 RMS(Int)= 0.33793182 Iteration 22 RMS(Cart)= 0.00001998 RMS(Int)= 0.33529270 Iteration 23 RMS(Cart)= 0.00001191 RMS(Int)= 0.33266145 Iteration 24 RMS(Cart)= 0.00006715 RMS(Int)= 0.33014712 New curvilinear step failed, DQL= 1.80D-01 SP=-9.96D-01. ITry= 3 IFail=1 DXMaxC= 2.29D-02 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00056074 RMS(Int)= 0.02904894 New curvilinear step failed, DQL= 5.42D+00 SP=-9.72D-01. ITry= 4 IFail=1 DXMaxC= 2.08D-03 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00050971 RMS(Int)= 0.03715774 New curvilinear step failed, DQL= 5.43D+00 SP=-9.83D-01. ITry= 5 IFail=1 DXMaxC= 1.94D-03 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00045774 RMS(Int)= 0.04037673 Iteration 2 RMS(Cart)= 0.00026358 RMS(Int)= 0.02780320 New curvilinear step failed, DQL= 5.43D+00 SP=-9.81D-01. ITry= 6 IFail=1 DXMaxC= 2.88D-03 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00041571 RMS(Int)= 0.04216277 Iteration 2 RMS(Cart)= 0.00023987 RMS(Int)= 0.03781554 Iteration 3 RMS(Cart)= 0.00022342 RMS(Int)= 0.17094776 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.14006199 ITry= 7 IFail=0 DXMaxC= 3.60D-03 DCOld= 1.00D+10 DXMaxT= 6.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67380 0.00073 0.00202 -0.00249 0.00019 2.67398 R2 2.62635 0.00169 0.00120 0.00300 0.00048 2.62683 R3 2.80710 -0.00522 -0.00338 -0.01012 -0.00165 2.80545 R4 2.62790 0.00132 0.00156 0.00162 0.00045 2.62835 R5 2.80246 -0.00389 0.00018 -0.01179 -0.00096 2.80150 R6 2.65311 0.00036 -0.00105 0.00078 -0.00014 2.65297 R7 2.05289 0.00069 -0.00034 0.00206 0.00010 2.05299 R8 2.63300 0.00208 -0.00038 0.00465 0.00031 2.63331 R9 2.05777 0.00030 0.00017 0.00074 0.00009 2.05786 R10 2.64975 0.00200 -0.00229 0.00527 -0.00007 2.64968 R11 2.05788 0.00035 0.00028 0.00091 0.00013 2.05802 R12 2.05353 0.00068 -0.00012 0.00201 0.00015 2.05368 R13 2.11134 -0.00277 -0.00179 -0.00690 -0.00096 2.11038 R14 2.11457 -0.00309 -0.00231 -0.00729 -0.00110 2.11347 R15 3.38941 0.01861 0.01650 0.03423 0.00633 3.39574 R16 2.09916 -0.00219 -0.00458 -0.00388 -0.00129 2.09787 R17 2.09930 -0.00230 -0.00509 -0.00402 -0.00141 2.09788 R18 3.50171 -0.00902 0.01708 -0.00972 0.00278 3.50449 R19 2.79686 -0.00528 -0.01165 -0.00594 -0.00307 2.79379 R20 2.80036 0.00592 -0.01153 0.01472 -0.00119 2.79917 A1 2.10401 0.00000 0.00032 -0.00128 0.00000 2.10401 A2 1.97235 0.00097 0.00268 0.00542 0.00105 1.97340 A3 2.20682 -0.00096 -0.00301 -0.00413 -0.00105 2.20578 A4 2.10039 -0.00037 -0.00278 0.00075 -0.00054 2.09984 A5 1.97398 0.00353 0.00492 0.00772 0.00168 1.97566 A6 2.20876 -0.00316 -0.00214 -0.00839 -0.00113 2.20763 A7 2.07523 0.00096 0.00158 0.00271 0.00056 2.07579 A8 2.10987 -0.00068 -0.00137 -0.00275 -0.00052 2.10935 A9 2.09809 -0.00027 -0.00021 0.00003 -0.00003 2.09805 A10 2.10601 -0.00029 0.00034 -0.00203 -0.00009 2.10592 A11 2.08289 0.00021 0.00046 0.00144 0.00022 2.08311 A12 2.09428 0.00009 -0.00080 0.00059 -0.00013 2.09416 A13 2.10546 -0.00052 -0.00035 -0.00195 -0.00025 2.10521 A14 2.09480 0.00007 -0.00021 -0.00028 -0.00005 2.09475 A15 2.08292 0.00045 0.00056 0.00223 0.00030 2.08322 A16 2.07527 0.00023 0.00089 0.00180 0.00033 2.07560 A17 2.11088 -0.00050 -0.00079 -0.00360 -0.00048 2.11040 A18 2.09704 0.00026 -0.00009 0.00180 0.00014 2.09718 A19 1.93207 0.00295 0.00636 0.01319 0.00224 1.93431 A20 1.93951 0.00216 0.00741 0.00736 0.00199 1.94150 A21 1.97013 -0.00583 -0.00175 -0.01399 -0.00155 1.96858 A22 1.76564 -0.00087 -0.00490 0.00092 -0.00074 1.76490 A23 1.92768 0.00111 -0.00389 -0.00323 -0.00102 1.92667 A24 1.91851 0.00114 -0.00325 -0.00249 -0.00082 1.91769 A25 1.94713 0.00057 0.00929 0.01115 0.00288 1.95001 A26 1.95718 0.00134 0.00801 0.00790 0.00234 1.95952 A27 1.93830 0.00036 -0.00447 -0.00166 -0.00109 1.93721 A28 1.77389 0.00061 -0.00164 0.00869 0.00029 1.77418 A29 1.92043 -0.00111 -0.00613 -0.01258 -0.00235 1.91809 A30 1.92074 -0.00183 -0.00449 -0.01339 -0.00207 1.91867 A31 1.56962 0.00095 -0.00135 0.00245 -0.00008 1.56954 A32 3.14111 0.00293 -0.00007 0.00598 0.00048 3.14159 A33 1.47635 -0.00369 0.00174 -0.01304 -0.00073 1.47562 A34 1.57198 -0.00101 0.00136 -0.00259 0.00008 1.57206 A35 1.66522 0.00386 -0.00175 0.01338 0.00075 1.66597 A36 3.04597 -0.00275 0.00039 -0.01059 -0.00081 3.04516 A37 3.10720 0.00042 -0.00068 0.00186 0.00002 3.10722 D1 0.00115 0.00006 -0.00023 -0.00229 -0.00024 0.00091 D2 3.13185 -0.00011 0.00016 0.00473 0.00043 3.13228 D3 -3.13891 0.00011 -0.00056 -0.00480 -0.00053 -3.13943 D4 -0.00821 -0.00006 -0.00018 0.00222 0.00015 -0.00806 D5 0.00083 -0.00001 -0.00008 -0.00033 -0.00004 0.00078 D6 -3.14134 0.00001 -0.00009 -0.00039 -0.00005 -3.14139 D7 3.14066 -0.00007 0.00032 0.00255 0.00028 3.14095 D8 -0.00150 -0.00005 0.00031 0.00249 0.00028 -0.00122 D9 2.15971 -0.00102 -0.00085 -0.00806 -0.00093 2.15878 D10 -2.17594 0.00081 0.00052 0.00462 0.00056 -2.17538 D11 -0.01130 -0.00040 0.00064 -0.00352 -0.00016 -0.01146 D12 -0.98024 -0.00096 -0.00122 -0.01075 -0.00124 -0.98148 D13 0.96729 0.00086 0.00015 0.00193 0.00026 0.96755 D14 3.13194 -0.00035 0.00027 -0.00621 -0.00046 3.13147 D15 -0.00262 -0.00007 0.00036 0.00335 0.00036 -0.00227 D16 3.13938 -0.00005 0.00032 0.00333 0.00035 3.13973 D17 -3.13174 0.00008 -0.00013 -0.00480 -0.00043 -3.13217 D18 0.01026 0.00010 -0.00017 -0.00482 -0.00044 0.00982 D19 -2.12596 0.00138 0.00389 0.00961 0.00168 -2.12428 D20 2.18046 -0.00053 -0.00356 -0.01276 -0.00188 2.17859 D21 0.02340 0.00061 -0.00040 0.00015 -0.00008 0.02333 D22 1.00393 0.00122 0.00430 0.01722 0.00241 1.00634 D23 -0.97284 -0.00069 -0.00315 -0.00515 -0.00115 -0.97398 D24 -3.12989 0.00045 0.00000 0.00776 0.00065 -3.12924 D25 0.00216 0.00004 -0.00019 -0.00187 -0.00020 0.00196 D26 -3.13988 0.00002 -0.00006 -0.00132 -0.00013 -3.14001 D27 -3.13984 0.00002 -0.00015 -0.00186 -0.00019 -3.14003 D28 0.00130 0.00000 -0.00002 -0.00131 -0.00011 0.00119 D29 -0.00020 0.00001 -0.00010 -0.00072 -0.00008 -0.00028 D30 3.14148 -0.00003 0.00014 0.00022 0.00005 3.14153 D31 -3.14134 0.00003 -0.00024 -0.00128 -0.00016 -3.14150 D32 0.00034 0.00000 0.00001 -0.00033 -0.00003 0.00031 D33 -0.00130 -0.00002 0.00024 0.00182 0.00020 -0.00109 D34 3.14086 -0.00004 0.00025 0.00188 0.00021 3.14107 D35 3.14021 0.00002 0.00000 0.00088 0.00007 3.14028 D36 -0.00082 0.00000 0.00000 0.00094 0.00008 -0.00074 D37 0.02050 0.00061 -0.00076 0.00291 0.00008 0.02058 D38 -1.57235 0.00033 -0.29194 0.00960 -1.12830 -2.70065 D39 -3.08670 0.00019 -0.00008 0.00105 0.00006 -3.08663 D40 -2.15290 0.00021 -0.00484 -0.00157 -0.00093 -2.15384 D41 2.53743 -0.00007 -0.29602 0.00513 -1.12931 1.40811 D42 1.02308 -0.00021 -0.00416 -0.00343 -0.00095 1.02213 D43 2.19665 0.00004 0.00520 0.00038 0.00093 2.19757 D44 0.60379 -0.00023 -0.28598 0.00708 -1.12745 -0.52366 D45 -0.91055 -0.00038 0.00588 -0.00148 0.00091 -0.90964 D46 -0.02469 -0.00066 0.00073 -0.00173 0.00001 -0.02468 D47 3.11641 0.00227 0.00066 0.00425 0.00050 3.11691 D48 2.13994 -0.00047 0.00505 0.00244 0.00127 2.14121 D49 -1.00214 0.00246 0.00498 0.00842 0.00175 -1.00039 D50 -2.20245 -0.00131 -0.00309 -0.00105 -0.00073 -2.20318 D51 0.93866 0.00162 -0.00317 0.00493 -0.00025 0.93841 Item Value Threshold Converged? Maximum Force 0.018611 0.000450 NO RMS Force 0.002604 0.000300 NO Maximum Displacement 0.003595 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-1.398298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577297 -0.458339 -0.010946 2 6 0 -3.162326 -0.465290 -0.018952 3 6 0 -2.454378 0.731870 -0.007956 4 6 0 -3.166246 1.941783 0.008362 5 6 0 -4.559706 1.946352 0.015851 6 6 0 -5.277888 0.742123 0.006885 7 6 0 -5.165749 -1.821274 -0.021732 8 6 0 -2.585115 -1.830783 -0.025314 9 1 0 -1.368003 0.736835 -0.012236 10 1 0 -2.618848 2.883150 0.015538 11 1 0 -5.101416 2.891037 0.028580 12 1 0 -6.364559 0.754408 0.013306 13 1 0 -5.849809 -1.965336 0.849172 14 1 0 -1.920847 -2.000232 0.847872 15 1 0 -1.885699 -1.987993 -0.872981 16 1 0 -5.875148 -1.949549 -0.876787 17 16 0 -3.920953 -3.116631 -0.061078 18 8 0 -2.896819 -4.182368 -0.093450 19 8 0 -5.081348 -4.034145 -0.137033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415011 0.000000 3 C 2.433802 1.390864 0.000000 4 C 2.784246 2.407231 1.403892 0.000000 5 C 2.404905 2.787454 2.430625 1.393488 0.000000 6 C 1.390056 2.436004 2.823567 2.428625 1.402153 7 C 1.484582 2.419174 3.724280 4.261399 3.816242 8 C 2.419214 1.482492 2.566044 3.817211 4.262329 9 H 3.424618 2.159801 1.086395 2.164718 3.413310 10 H 3.873212 3.392433 2.157685 1.088975 2.155114 11 H 3.390367 3.876501 3.416159 2.155545 1.089055 12 H 2.160011 3.426806 3.910303 3.411611 2.162922 13 H 2.151773 3.197865 4.420242 4.813943 4.202391 14 H 3.189315 2.156085 2.912298 4.218445 4.819892 15 H 3.213665 2.162814 2.910210 4.226075 4.839360 16 H 2.158195 3.209098 4.432442 4.823288 4.207759 17 S 2.738579 2.758061 4.118814 5.114876 5.103697 18 O 4.086466 3.727293 4.934855 6.130920 6.351247 19 O 3.613358 4.053803 5.443577 6.276980 6.005150 6 7 8 9 10 6 C 0.000000 7 C 2.566009 0.000000 8 C 3.724501 2.580654 0.000000 9 H 3.909935 4.578961 2.841512 0.000000 10 H 3.413877 5.349738 4.714230 2.484362 0.000000 11 H 2.156257 4.713019 5.350725 4.310525 2.482614 12 H 1.086760 2.841216 4.579181 4.996652 4.308352 13 H 2.892555 1.116766 3.382463 5.303803 5.885734 14 H 4.415597 3.364168 1.110145 2.921807 5.002739 15 H 4.442369 3.392808 1.110152 2.904062 5.005498 16 H 2.895289 1.118401 3.400504 5.317750 5.895313 17 S 4.090950 1.796946 1.854494 4.622677 6.139928 18 O 5.470847 3.275355 2.373132 5.151934 7.071823 19 O 4.782476 2.217480 3.331436 6.047045 7.344123 11 12 13 14 15 11 H 0.000000 12 H 2.482126 0.000000 13 H 4.981749 2.891478 0.000000 14 H 5.891670 5.294442 3.929117 0.000000 15 H 5.912579 5.326017 4.322094 1.721256 0.000000 16 H 4.984940 2.888455 1.726217 4.314339 3.989637 17 S 6.123203 4.578393 2.423741 2.464339 2.464807 18 O 7.410007 6.033935 3.811026 2.569110 2.538762 19 O 6.927191 4.959785 2.417251 3.885307 3.865298 16 17 18 19 16 H 0.000000 17 S 2.417920 0.000000 18 O 3.803885 1.478409 0.000000 19 O 2.350084 1.481255 2.189986 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 0.796355 0.691958 0.010650 2 6 0 0.815865 -0.722884 0.000750 3 6 0 2.026121 -1.408176 -0.011736 4 6 0 3.222527 -0.673671 -0.017108 5 6 0 3.201030 0.719619 -0.007712 6 6 0 1.983553 1.415008 0.006951 7 6 0 -0.577367 1.254655 0.026286 8 6 0 -0.538411 -1.325695 0.019189 9 1 0 2.051433 -2.494260 -0.017664 10 1 0 4.173989 -1.203254 -0.028384 11 1 0 4.135434 1.279006 -0.011939 12 1 0 1.975519 2.501711 0.014696 13 1 0 -0.717877 1.934942 0.900719 14 1 0 -0.678900 -1.993977 0.894451 15 1 0 -0.698341 -2.027033 -0.826379 16 1 0 -0.735005 1.962435 -0.825194 17 16 0 -1.849597 -0.014267 0.009476 18 8 0 -2.896306 -1.058251 -0.004356 19 8 0 -2.790035 1.128728 -0.047586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7418055 0.6456733 0.5259322 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 338.0296449929 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000003 0.000076 Ang= 0.01 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) = 0.165776712402E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0005 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 0.002072936 -0.006366471 -0.000325882 2 6 -0.001642943 -0.006354226 0.000452450 3 6 -0.000038387 0.000421965 -0.000203690 4 6 0.002252573 0.000237952 -0.000037975 5 6 -0.001268050 0.001528845 -0.000002669 6 6 -0.000874655 -0.000121628 -0.000154705 7 6 -0.007188747 0.029590807 0.003181740 8 6 -0.001813929 0.000859298 0.000245377 9 1 0.000674777 -0.000185282 -0.000016372 10 1 0.000093771 0.000252743 0.000012125 11 1 0.000001321 0.000343024 0.000030301 12 1 -0.000635814 -0.000348105 -0.000001412 13 1 0.001595495 -0.000882916 -0.002279392 14 1 -0.002035094 -0.001134649 -0.001083843 15 1 -0.002369154 -0.000852648 0.000788937 16 1 0.001977376 -0.000315854 0.002233041 17 16 0.002555910 -0.034600618 -0.006300271 18 8 0.013983020 0.018873698 0.003429541 19 8 -0.007340409 -0.000945934 0.000032699 ------------------------------------------------------------------- Cartesian Forces: Max 0.034600618 RMS 0.007174300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023565920 RMS 0.004313583 Search for a local minimum. Step number 13 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 4 5 7 9 10 12 13 DE= -1.86D-04 DEPred=-1.40D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.95D+00 DXNew= 1.0091D+00 5.8632D+00 Trust test= 1.33D+00 RLast= 1.95D+00 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -34.62273 0.00000 0.01359 0.01664 0.01893 Eigenvalues --- 0.02085 0.02127 0.02134 0.02187 0.02220 Eigenvalues --- 0.02239 0.02350 0.03896 0.05240 0.05295 Eigenvalues --- 0.06419 0.07837 0.08176 0.11037 0.11639 Eigenvalues --- 0.11834 0.15986 0.16000 0.16000 0.16002 Eigenvalues --- 0.20459 0.21991 0.22270 0.22567 0.24466 Eigenvalues --- 0.24676 0.33582 0.33654 0.33784 0.33804 Eigenvalues --- 0.35112 0.36567 0.36707 0.37227 0.37232 Eigenvalues --- 0.37295 0.39662 0.41970 0.43963 0.46104 Eigenvalues --- 0.47658 0.48797 0.51078 0.51470 0.77837 Eigenvalues --- 0.85417 RFO step: Lambda=-3.46227697D+01 EMin=-3.46227324D+01 I= 1 Eig= -3.46D+01 Dot1= -2.16D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.16D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.25D-04. Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 175 Max:0.179729 RMS:0.361902E-01 Conv:0.190274E-03 Iteration 1 RMS(Cart)= 0.00446403 RMS(Int)= 0.52561460 Iteration 2 RMS(Cart)= 0.03167247 RMS(Int)= 0.51983448 Iteration 3 RMS(Cart)= 0.01485535 RMS(Int)= 0.51478651 Iteration 4 RMS(Cart)= 0.01460494 RMS(Int)= 0.48664592 Iteration 5 RMS(Cart)= 0.00866734 RMS(Int)= 0.45601449 Iteration 6 RMS(Cart)= 0.00912029 RMS(Int)= 0.42638040 Iteration 7 RMS(Cart)= 0.00917931 RMS(Int)= 0.39758835 Iteration 8 RMS(Cart)= 0.00886124 RMS(Int)= 0.36934135 Iteration 9 RMS(Cart)= 0.00852664 RMS(Int)= 0.34156020 Iteration 10 RMS(Cart)= 0.00750674 RMS(Int)= 0.31468436 Iteration 11 RMS(Cart)= 0.00622749 RMS(Int)= 0.29020139 Iteration 12 RMS(Cart)= 0.00451962 RMS(Int)= 0.27206448 Iteration 13 RMS(Cart)= 0.00218501 RMS(Int)= 0.26434633 Iteration 14 RMS(Cart)= 0.00109439 RMS(Int)= 0.26078958 Iteration 15 RMS(Cart)= 0.00088555 RMS(Int)= 0.25794613 Iteration 16 RMS(Cart)= 0.00081287 RMS(Int)= 0.25533792 Iteration 17 RMS(Cart)= 0.00077982 RMS(Int)= 0.25282826 Iteration 18 RMS(Cart)= 0.00076392 RMS(Int)= 0.25035649 Iteration 19 RMS(Cart)= 0.00075736 RMS(Int)= 0.24788535 Iteration 20 RMS(Cart)= 0.00075702 RMS(Int)= 0.24538342 Iteration 21 RMS(Cart)= 0.00076144 RMS(Int)= 0.24281414 Iteration 22 RMS(Cart)= 0.00077016 RMS(Int)= 0.24012042 Iteration 23 RMS(Cart)= 0.00078349 RMS(Int)= 0.23718324 Iteration 24 RMS(Cart)= 0.00080307 RMS(Int)= 0.23363424 Iteration 25 RMS(Cart)= 0.00083509 RMS(Int)= 0.22611951 Iteration 26 RMS(Cart)= 0.00093911 RMS(Int)= 0.30935816 Iteration 27 RMS(Cart)= 0.00106966 RMS(Int)= 0.22432693 Iteration 28 RMS(Cart)= 0.00097639 RMS(Int)= 0.31058441 Iteration 29 RMS(Cart)= 0.00104776 RMS(Int)= 0.22377759 Iteration 30 RMS(Cart)= 0.00098980 RMS(Int)= 0.31075237 Iteration 31 RMS(Cart)= 0.00104130 RMS(Int)= 0.22394536 Iteration 32 RMS(Cart)= 0.00098963 RMS(Int)= 0.31022222 Iteration 33 RMS(Cart)= 0.00104463 RMS(Int)= 0.22475180 Iteration 34 RMS(Cart)= 0.00097790 RMS(Int)= 0.30883102 Iteration 35 RMS(Cart)= 0.00105890 RMS(Int)= 0.22647536 Iteration 36 RMS(Cart)= 0.00095091 RMS(Int)= 0.30560411 Iteration 37 RMS(Cart)= 0.00109553 RMS(Int)= 0.23013232 Iteration 38 RMS(Cart)= 0.00089235 RMS(Int)= 0.29114498 New curvilinear step failed, DQL= 5.44D+00 SP=-3.16D-01. ITry= 1 IFail=1 DXMaxC= 4.97D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 329 Max:0.110467 RMS:0.225139E-01 Conv:0.951621E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-6.34D-03. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.594005E-01 RMS:0.112569E-01 Conv:0.475811E-04 SLEqS3 Cycle: 571 Max:0.594005E-01 RMS:0.112569E-01 Conv:0.475811E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-1.51D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.297002E-01 RMS:0.562843E-02 Conv:0.237905E-04 SLEqS3 Cycle: 571 Max:0.297002E-01 RMS:0.562843E-02 Conv:0.237905E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-1.98D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.148502E-01 RMS:0.281421E-02 Conv:0.118953E-04 SLEqS3 Cycle: 571 Max:0.148502E-01 RMS:0.281421E-02 Conv:0.118953E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-2.22D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.742513E-02 RMS:0.140711E-02 Conv:0.594763E-05 SLEqS3 Cycle: 571 Max:0.742513E-02 RMS:0.140711E-02 Conv:0.594763E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.34D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.371255E-02 RMS:0.703553E-03 Conv:0.297382E-05 SLEqS3 Cycle: 571 Max:0.371255E-02 RMS:0.703553E-03 Conv:0.297382E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.40D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.185628E-02 RMS:0.351777E-03 Conv:0.148691E-05 SLEqS3 Cycle: 571 Max:0.185628E-02 RMS:0.351777E-03 Conv:0.148691E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.43D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.928135E-03 RMS:0.175888E-03 Conv:0.743454E-06 SLEqS3 Cycle: 571 Max:0.928135E-03 RMS:0.175888E-03 Conv:0.743454E-06 New curvilinear step failed, DQL= 5.44D+00 SP=-2.44D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.464069E-03 RMS:0.879441E-04 Conv:0.371727E-06 SLEqS3 Cycle: 571 Max:0.464069E-03 RMS:0.879441E-04 Conv:0.371727E-06 New curvilinear step failed, DQL= 5.44D+00 SP=-2.45D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01677658 RMS(Int)= 0.52753399 XScale= 0.11028944 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00335532 RMS(Int)= 0.52779636 XScale= 0.11027474 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00067106 RMS(Int)= 0.52786778 XScale= 0.11026774 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00013421 RMS(Int)= 0.52788282 XScale= 0.11026618 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00002684 RMS(Int)= 0.52788586 XScale= 0.11026586 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000537 RMS(Int)= 0.52788647 XScale= 0.11026580 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.52788659 XScale= 0.11026578 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.05773488 XScale=************ RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.52674137 XScale= 0.11026578 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.52674137 XScale= 0.11026578 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.05773485 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67398 -0.00262 0.00000 -0.05503 0.00000 2.67398 R2 2.62683 0.00157 0.00000 -0.00220 0.00000 2.62683 R3 2.80545 -0.00601 0.00000 -0.01186 0.00000 2.80545 R4 2.62835 0.00120 0.00000 -0.00233 0.00000 2.62835 R5 2.80150 -0.00507 0.00000 -0.01923 0.00000 2.80150 R6 2.65297 0.00027 0.00000 -0.00151 0.00000 2.65297 R7 2.05299 0.00067 0.00000 -0.00036 0.00000 2.05299 R8 2.63331 0.00195 0.00000 -0.00211 0.00000 2.63331 R9 2.05786 0.00027 0.00000 -0.00077 0.00000 2.05786 R10 2.64968 0.00191 0.00000 -0.00159 0.00000 2.64968 R11 2.05802 0.00030 0.00000 -0.00108 0.00000 2.05802 R12 2.05368 0.00063 0.00000 -0.00089 0.00000 2.05368 R13 2.11038 -0.00264 0.00000 0.00219 0.00000 2.11038 R14 2.11347 -0.00293 0.00000 0.00286 0.00000 2.11347 R15 3.39574 0.01968 0.00000 0.01397 0.00000 3.39574 R16 2.09787 -0.00190 0.00000 0.00567 0.00000 2.09787 R17 2.09788 -0.00197 0.00000 0.00631 0.00000 2.09788 R18 3.50449 -0.00700 0.00000 0.03157 0.00000 3.50449 R19 2.79379 -0.00399 0.00000 0.02346 0.00000 2.79379 R20 2.79917 0.00633 0.00000 0.00470 0.00000 2.79917 A1 2.10401 0.00039 0.00000 0.00629 0.00000 2.10401 A2 1.97340 -0.00033 0.00000 -0.02146 0.00000 1.97340 A3 2.20578 -0.00006 0.00000 0.01516 0.00000 2.20578 A4 2.09984 0.00023 0.00000 0.01020 0.00000 2.09984 A5 1.97566 0.00196 0.00000 -0.02685 0.00000 1.97566 A6 2.20763 -0.00219 0.00000 0.01649 0.00000 2.20763 A7 2.07579 0.00064 0.00000 -0.00544 0.00000 2.07579 A8 2.10935 -0.00052 0.00000 0.00299 0.00000 2.10935 A9 2.09805 -0.00013 0.00000 0.00244 0.00000 2.09805 A10 2.10592 -0.00054 0.00000 -0.00407 0.00000 2.10592 A11 2.08311 0.00032 0.00000 0.00177 0.00000 2.08311 A12 2.09416 0.00022 0.00000 0.00229 0.00000 2.09416 A13 2.10521 -0.00072 0.00000 -0.00306 0.00000 2.10521 A14 2.09475 0.00018 0.00000 0.00178 0.00000 2.09475 A15 2.08322 0.00054 0.00000 0.00128 0.00000 2.08322 A16 2.07560 0.00000 0.00000 -0.00394 0.00000 2.07560 A17 2.11040 -0.00037 0.00000 0.00230 0.00000 2.11040 A18 2.09718 0.00036 0.00000 0.00164 0.00000 2.09718 A19 1.93431 0.00186 0.00000 -0.01545 0.00000 1.93431 A20 1.94150 0.00038 0.00000 -0.03180 0.00000 1.94150 A21 1.96858 -0.00152 0.00000 0.07063 0.00000 1.96858 A22 1.76490 -0.00022 0.00000 0.01108 0.00000 1.76490 A23 1.92667 0.00012 0.00000 -0.01431 0.00000 1.92667 A24 1.91769 -0.00047 0.00000 -0.02837 0.00000 1.91769 A25 1.95001 -0.00207 0.00000 -0.05262 0.00000 1.95001 A26 1.95952 0.00119 0.00000 0.00539 0.00000 1.95952 A27 1.93721 0.00452 0.00000 0.06848 0.00000 1.93721 A28 1.77418 0.00111 0.00000 0.00849 0.00000 1.77418 A29 1.91809 -0.00149 0.00000 -0.00062 0.00000 1.91809 A30 1.91867 -0.00377 0.00000 -0.03627 0.00000 1.91867 A31 1.56954 -0.00469 0.00000 -0.09182 0.00000 1.56954 A32 3.14159 0.02357 0.00000 0.38183 0.00000 3.14159 A33 1.47562 0.00528 0.00000 0.14594 0.00000 1.47562 A34 1.57206 -0.01683 0.00000 -0.25677 0.00000 1.57206 A35 1.66597 0.01656 0.00000 0.20780 0.00000 1.66597 A36 3.04516 0.00059 0.00000 0.05412 0.00000 3.04516 A37 3.10722 0.00094 0.00000 0.01194 0.00000 3.10722 D1 0.00091 0.00026 0.00000 0.00471 0.00000 0.00091 D2 3.13228 -0.00055 0.00000 -0.01026 0.00000 3.13228 D3 -3.13943 0.00046 0.00000 0.00800 0.00000 -3.13943 D4 -0.00806 -0.00035 0.00000 -0.00697 0.00000 -0.00806 D5 0.00078 -0.00002 0.00000 -0.00011 0.00000 0.00078 D6 -3.14139 0.00002 0.00000 0.00017 0.00000 -3.14139 D7 3.14095 -0.00024 0.00000 -0.00389 0.00000 3.14095 D8 -0.00122 -0.00021 0.00000 -0.00361 0.00000 -0.00122 D9 2.15878 -0.00074 0.00000 0.00385 0.00000 2.15878 D10 -2.17538 0.00027 0.00000 -0.00945 0.00000 -2.17538 D11 -0.01146 -0.00120 0.00000 -0.01823 0.00000 -0.01146 D12 -0.98148 -0.00053 0.00000 0.00737 0.00000 -0.98148 D13 0.96755 0.00048 0.00000 -0.00592 0.00000 0.96755 D14 3.13147 -0.00098 0.00000 -0.01471 0.00000 3.13147 D15 -0.00227 -0.00035 0.00000 -0.00646 0.00000 -0.00227 D16 3.13973 -0.00032 0.00000 -0.00625 0.00000 3.13973 D17 -3.13217 0.00055 0.00000 0.01093 0.00000 -3.13217 D18 0.00982 0.00058 0.00000 0.01115 0.00000 0.00982 D19 -2.12428 0.00199 0.00000 0.01749 0.00000 -2.12428 D20 2.17859 0.00117 0.00000 0.03624 0.00000 2.17859 D21 0.02333 0.00186 0.00000 0.02861 0.00000 0.02333 D22 1.00634 0.00113 0.00000 0.00134 0.00000 1.00634 D23 -0.97398 0.00032 0.00000 0.02010 0.00000 -0.97398 D24 -3.12924 0.00100 0.00000 0.01246 0.00000 -3.12924 D25 0.00196 0.00020 0.00000 0.00375 0.00000 0.00196 D26 -3.14001 0.00009 0.00000 0.00176 0.00000 -3.14001 D27 -3.14003 0.00017 0.00000 0.00353 0.00000 -3.14003 D28 0.00119 0.00006 0.00000 0.00155 0.00000 0.00119 D29 -0.00028 0.00004 0.00000 0.00080 0.00000 -0.00028 D30 3.14153 -0.00009 0.00000 -0.00149 0.00000 3.14153 D31 -3.14150 0.00015 0.00000 0.00280 0.00000 -3.14150 D32 0.00031 0.00002 0.00000 0.00051 0.00000 0.00031 D33 -0.00109 -0.00013 0.00000 -0.00261 0.00000 -0.00109 D34 3.14107 -0.00017 0.00000 -0.00289 0.00000 3.14107 D35 3.14028 0.00000 0.00000 -0.00034 0.00000 3.14028 D36 -0.00074 -0.00003 0.00000 -0.00062 0.00000 -0.00074 D37 0.02058 0.00181 0.00000 0.02786 0.00000 0.02058 D38 -2.70065 0.00079 0.00000 0.01070 0.00000 -2.70065 D39 -3.08663 0.00087 0.00000 0.01592 0.00000 -3.08663 D40 -2.15384 0.00039 0.00000 0.00678 0.00000 -2.15384 D41 1.40811 -0.00062 0.00000 -0.01038 0.00000 1.40811 D42 1.02213 -0.00054 0.00000 -0.00516 0.00000 1.02213 D43 2.19757 0.00084 0.00000 0.01629 0.00000 2.19757 D44 -0.52366 -0.00017 0.00000 -0.00088 0.00000 -0.52366 D45 -0.90964 -0.00010 0.00000 0.00435 0.00000 -0.90964 D46 -0.02468 -0.00201 0.00000 -0.03151 0.00000 -0.02468 D47 3.11691 0.00760 0.00000 0.12431 0.00000 3.11691 D48 2.14121 -0.00257 0.00000 -0.05147 0.00000 2.14121 D49 -1.00039 0.00705 0.00000 0.10435 0.00000 -1.00039 D50 -2.20318 -0.00403 0.00000 -0.06085 0.00000 -2.20318 D51 0.93841 0.00559 0.00000 0.09497 0.00000 0.93841 Item Value Threshold Converged? Maximum Force 0.023566 0.000450 NO RMS Force 0.004314 0.000300 NO Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.631408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577297 -0.458339 -0.010946 2 6 0 -3.162326 -0.465290 -0.018953 3 6 0 -2.454378 0.731870 -0.007956 4 6 0 -3.166246 1.941783 0.008362 5 6 0 -4.559706 1.946352 0.015851 6 6 0 -5.277888 0.742123 0.006885 7 6 0 -5.165749 -1.821274 -0.021732 8 6 0 -2.585115 -1.830783 -0.025315 9 1 0 -1.368003 0.736835 -0.012237 10 1 0 -2.618848 2.883150 0.015538 11 1 0 -5.101416 2.891037 0.028580 12 1 0 -6.364559 0.754408 0.013306 13 1 0 -5.849809 -1.965336 0.849172 14 1 0 -1.920847 -2.000232 0.847872 15 1 0 -1.885699 -1.987993 -0.872982 16 1 0 -5.875148 -1.949549 -0.876787 17 16 0 -3.920954 -3.116631 -0.061078 18 8 0 -2.896818 -4.182367 -0.093450 19 8 0 -5.081348 -4.034145 -0.137034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415011 0.000000 3 C 2.433802 1.390864 0.000000 4 C 2.784246 2.407231 1.403892 0.000000 5 C 2.404905 2.787454 2.430625 1.393488 0.000000 6 C 1.390056 2.436004 2.823567 2.428625 1.402153 7 C 1.484582 2.419174 3.724280 4.261398 3.816242 8 C 2.419214 1.482492 2.566044 3.817211 4.262329 9 H 3.424618 2.159801 1.086395 2.164718 3.413310 10 H 3.873212 3.392433 2.157685 1.088975 2.155114 11 H 3.390367 3.876501 3.416159 2.155545 1.089055 12 H 2.160011 3.426806 3.910303 3.411611 2.162922 13 H 2.151773 3.197865 4.420241 4.813943 4.202391 14 H 3.189315 2.156085 2.912298 4.218445 4.819892 15 H 3.213665 2.162814 2.910210 4.226075 4.839360 16 H 2.158195 3.209098 4.432442 4.823288 4.207759 17 S 2.738579 2.758061 4.118814 5.114877 5.103697 18 O 4.086465 3.727292 4.934854 6.130919 6.351247 19 O 3.613358 4.053803 5.443577 6.276980 6.005151 6 7 8 9 10 6 C 0.000000 7 C 2.566009 0.000000 8 C 3.724501 2.580653 0.000000 9 H 3.909935 4.578961 2.841512 0.000000 10 H 3.413877 5.349738 4.714230 2.484362 0.000000 11 H 2.156257 4.713019 5.350725 4.310525 2.482614 12 H 1.086760 2.841216 4.579181 4.996652 4.308352 13 H 2.892555 1.116766 3.382463 5.303803 5.885734 14 H 4.415597 3.364168 1.110145 2.921807 5.002739 15 H 4.442369 3.392808 1.110152 2.904062 5.005498 16 H 2.895289 1.118401 3.400504 5.317750 5.895313 17 S 4.090951 1.796946 1.854494 4.622677 6.139928 18 O 5.470847 3.275355 2.373131 5.151933 7.071822 19 O 4.782477 2.217480 3.331436 6.047045 7.344124 11 12 13 14 15 11 H 0.000000 12 H 2.482126 0.000000 13 H 4.981749 2.891478 0.000000 14 H 5.891670 5.294442 3.929117 0.000000 15 H 5.912579 5.326017 4.322093 1.721256 0.000000 16 H 4.984940 2.888455 1.726217 4.314339 3.989636 17 S 6.123203 4.578393 2.423741 2.464339 2.464807 18 O 7.410006 6.033935 3.811026 2.569109 2.538761 19 O 6.927192 4.959786 2.417252 3.885307 3.865298 16 17 18 19 16 H 0.000000 17 S 2.417920 0.000000 18 O 3.803885 1.478409 0.000000 19 O 2.350084 1.481255 2.189986 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 0.796355 0.691958 0.010650 2 6 0 0.815865 -0.722883 0.000750 3 6 0 2.026121 -1.408176 -0.011737 4 6 0 3.222527 -0.673671 -0.017108 5 6 0 3.201030 0.719619 -0.007712 6 6 0 1.983553 1.415008 0.006951 7 6 0 -0.577367 1.254655 0.026286 8 6 0 -0.538411 -1.325695 0.019189 9 1 0 2.051433 -2.494260 -0.017664 10 1 0 4.173989 -1.203254 -0.028384 11 1 0 4.135434 1.279006 -0.011938 12 1 0 1.975519 2.501711 0.014696 13 1 0 -0.717877 1.934942 0.900719 14 1 0 -0.678900 -1.993977 0.894450 15 1 0 -0.698341 -2.027033 -0.826379 16 1 0 -0.735004 1.962435 -0.825194 17 16 0 -1.849597 -0.014267 0.009476 18 8 0 -2.896306 -1.058252 -0.004355 19 8 0 -2.790036 1.128728 -0.047586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7418053 0.6456733 0.5259322 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 338.0296446220 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\Chelo\Product\Min.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) = 0.165776049816E-01 A.U. after 3 cycles NFock= 2 Conv=0.94D-08 -V/T= 1.0005 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 0.002072876 -0.006366467 -0.000325881 2 6 -0.001642874 -0.006354222 0.000452448 3 6 -0.000038378 0.000421966 -0.000203688 4 6 0.002252569 0.000237960 -0.000037975 5 6 -0.001268046 0.001528852 -0.000002671 6 6 -0.000874670 -0.000121634 -0.000154707 7 6 -0.007188822 0.029590678 0.003181725 8 6 -0.001813884 0.000859364 0.000245356 9 1 0.000674777 -0.000185282 -0.000016371 10 1 0.000093770 0.000252744 0.000012125 11 1 0.000001320 0.000343024 0.000030299 12 1 -0.000635814 -0.000348105 -0.000001413 13 1 0.001595496 -0.000882917 -0.002279391 14 1 -0.002035095 -0.001134663 -0.001083848 15 1 -0.002369153 -0.000852642 0.000788945 16 1 0.001977374 -0.000315857 0.002233042 17 16 0.002556077 -0.034600507 -0.006300175 18 8 0.013982748 0.018873582 0.003429509 19 8 -0.007340270 -0.000945872 0.000032670 ------------------------------------------------------------------- Cartesian Forces: Max 0.034600507 RMS 0.007174264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023566162 RMS 0.004313404 Search for a local minimum. Step number 14 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 4 5 7 9 10 14 ITU= 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01462 0.01665 0.01895 0.02085 Eigenvalues --- 0.02127 0.02134 0.02188 0.02222 0.02240 Eigenvalues --- 0.03308 0.03943 0.05290 0.05395 0.06411 Eigenvalues --- 0.07846 0.08237 0.10976 0.11636 0.11833 Eigenvalues --- 0.15978 0.16000 0.16000 0.16002 0.20359 Eigenvalues --- 0.21941 0.22003 0.22828 0.24496 0.24648 Eigenvalues --- 0.33551 0.33654 0.33766 0.33804 0.34939 Eigenvalues --- 0.36119 0.36689 0.36942 0.37232 0.37235 Eigenvalues --- 0.38543 0.41921 0.42870 0.44070 0.46109 Eigenvalues --- 0.47672 0.48304 0.50240 0.76727 0.85261 Eigenvalues --- 8.94079 RFO step: Lambda=-4.51885638D-03 EMin= 2.67233489D-07 Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 45 Max:0.743350E-01 RMS: 6909.26 Conv:0.384718E-01 Iteration 1 RMS(Cart)= 0.02721697 RMS(Int)= 0.00937711 SLEqS3 Cycle: 571 Max:0.177188E-02 RMS:0.317724E-03 Conv:0.629795E-03 SLEqS3 Cycle: 78 Max:0.108785E-01 RMS:0.314258E-02 Conv:0.629795E-03 Iteration 2 RMS(Cart)= 0.00412034 RMS(Int)= 0.00766502 New curvilinear step failed, DQL= 5.43D+00 SP=-4.62D-01. ITry= 1 IFail=1 DXMaxC= 1.70D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.669015E-01 RMS: 6218.33 Conv:0.346246E-01 Iteration 1 RMS(Cart)= 0.02451649 RMS(Int)= 0.00842118 SLEqS3 Cycle: 167 Max:0.142638E-01 RMS:0.264185E-02 Conv:0.501128E-03 Iteration 2 RMS(Cart)= 0.00223819 RMS(Int)= 0.00749972 New curvilinear step failed, DQL= 5.42D+00 SP=-3.57D-01. ITry= 2 IFail=1 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.594680E-01 RMS: 5527.41 Conv:0.307775E-01 Iteration 1 RMS(Cart)= 0.02181036 RMS(Int)= 0.00747117 SLEqS3 Cycle: 15 Max:0.574519E-01 RMS: 69.6251 Conv:0.388282E-03 Iteration 2 RMS(Cart)= 0.00266788 RMS(Int)= 0.00707166 SLEqS3 Cycle: 571 Max:0.969169E-02 RMS:0.235726E-02 Conv:0.366964E-05 SLEqS3 Cycle: 571 Max:0.100532E-01 RMS:0.245234E-02 Conv:0.366964E-05 Iteration 3 RMS(Cart)= 0.00315902 RMS(Int)= 0.00578871 New curvilinear step failed, DQL= 5.43D+00 SP=-4.87D-01. ITry= 3 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.520345E-01 RMS: 4836.48 Conv:0.269303E-01 Iteration 1 RMS(Cart)= 0.01909893 RMS(Int)= 0.00652640 SLEqS3 Cycle: 15 Max:0.499442E-01 RMS: 52.3407 Conv:0.291836E-03 Iteration 2 RMS(Cart)= 0.00251374 RMS(Int)= 0.00616328 SLEqS3 Cycle: 571 Max:0.499588E-01 RMS:0.126249E-01 Conv:0.291280E-06 SLEqS3 Cycle: 571 Max:0.877453E-02 RMS:0.214151E-02 Conv:0.291280E-06 Iteration 3 RMS(Cart)= 0.00264203 RMS(Int)= 0.00509615 New curvilinear step failed, DQL= 5.43D+00 SP=-4.79D-01. ITry= 4 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.446010E-01 RMS: 4145.55 Conv:0.230831E-01 Iteration 1 RMS(Cart)= 0.01638253 RMS(Int)= 0.00558619 SLEqS3 Cycle: 538 Max:0.832511E-03 RMS:0.191604E-03 Conv:0.210297E-03 New curvilinear step failed: FormB failed. ITry= 5 IFail=2 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.371675E-01 RMS: 3454.63 Conv:0.192359E-01 Iteration 1 RMS(Cart)= 0.01366153 RMS(Int)= 0.00464982 SLEqS3 Cycle: 307 Max:0.783256E-03 RMS:0.175329E-03 Conv:0.143537E-03 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00464953 ITry= 6 IFail=0 DXMaxC= 8.69D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67398 -0.00262 0.00000 -0.00222 -0.00606 2.66792 R2 2.62683 0.00157 0.00000 0.00702 0.00729 2.63411 R3 2.80545 -0.00601 0.00000 -0.02586 -0.00988 2.79557 R4 2.62835 0.00120 0.00000 0.00418 0.00597 2.63432 R5 2.80150 -0.00507 0.00000 -0.02243 -0.00859 2.79291 R6 2.65297 0.00027 0.00000 0.00069 0.00271 2.65568 R7 2.05299 0.00067 0.00000 0.00430 0.00194 2.05493 R8 2.63331 0.00195 0.00000 0.01173 0.00553 2.63884 R9 2.05786 0.00027 0.00000 0.00120 0.00142 2.05929 R10 2.64968 0.00191 0.00000 0.01009 0.00598 2.65566 R11 2.05802 0.00030 0.00000 0.00175 0.00191 2.05993 R12 2.05368 0.00063 0.00000 0.00447 0.00249 2.05617 R13 2.11038 -0.00264 0.00000 -0.01938 -0.00866 2.10173 R14 2.11347 -0.00293 0.00000 -0.02027 -0.00977 2.10371 R15 3.39574 0.01968 0.00000 0.08186 0.00004 3.39578 R16 2.09787 -0.00190 0.00000 -0.01275 -0.00394 2.09393 R17 2.09788 -0.00197 0.00000 -0.01396 -0.00646 2.09142 R18 3.50449 -0.00700 0.00000 -0.01556 0.00023 3.50472 R19 2.79379 -0.00399 0.00000 -0.01563 0.00003 2.79382 R20 2.79917 0.00633 0.00000 0.04347 0.02145 2.82061 A1 2.10401 0.00039 0.00000 0.00051 0.00064 2.10465 A2 1.97340 -0.00033 0.00000 0.01361 0.00429 1.97769 A3 2.20578 -0.00006 0.00000 -0.01410 -0.00495 2.20082 A4 2.09984 0.00022 0.00000 -0.00149 -0.00131 2.09853 A5 1.97566 0.00196 0.00000 0.02350 0.00473 1.98039 A6 2.20763 -0.00219 0.00000 -0.02172 -0.00338 2.20426 A7 2.07579 0.00064 0.00000 0.00605 0.00355 2.07934 A8 2.10935 -0.00052 0.00000 -0.00609 -0.00218 2.10717 A9 2.09805 -0.00013 0.00000 0.00004 -0.00137 2.09668 A10 2.10592 -0.00054 0.00000 -0.00261 -0.00163 2.10429 A11 2.08311 0.00032 0.00000 0.00401 0.00294 2.08605 A12 2.09416 0.00022 0.00000 -0.00140 -0.00131 2.09285 A13 2.10521 -0.00072 0.00000 -0.00441 -0.00310 2.10211 A14 2.09475 0.00018 0.00000 -0.00097 -0.00034 2.09441 A15 2.08322 0.00054 0.00000 0.00538 0.00343 2.08665 A16 2.07560 0.00000 0.00000 0.00199 0.00183 2.07743 A17 2.11040 -0.00037 0.00000 -0.00609 -0.00241 2.10800 A18 2.09718 0.00036 0.00000 0.00410 0.00058 2.09776 A19 1.93431 0.00186 0.00000 0.06623 0.02847 1.96278 A20 1.94150 0.00038 0.00000 0.05702 0.02433 1.96583 A21 1.96858 -0.00152 0.00000 -0.03564 -0.00621 1.96237 A22 1.76490 -0.00022 0.00000 -0.04198 -0.02013 1.74477 A23 1.92667 0.00012 0.00000 -0.02718 -0.01674 1.90993 A24 1.91769 -0.00047 0.00000 -0.01853 -0.01179 1.90590 A25 1.95001 -0.00207 0.00000 0.09404 0.04631 1.99632 A26 1.95952 0.00119 0.00000 0.05951 0.02864 1.98816 A27 1.93721 0.00451 0.00000 -0.01343 -0.00686 1.93036 A28 1.77418 0.00111 0.00000 -0.00751 -0.00524 1.76894 A29 1.91809 -0.00149 0.00000 -0.07588 -0.03778 1.88031 A30 1.91867 -0.00377 0.00000 -0.06009 -0.02892 1.88976 A31 1.56954 -0.00469 0.00000 0.01175 0.00395 1.57349 A32 3.14159 0.02357 0.00000 0.01063 0.00000 3.14159 A33 1.47562 0.00528 0.00000 -0.02701 -0.01526 1.46036 A34 1.57206 -0.01683 0.00000 -0.02146 -0.00395 1.56810 A35 1.66597 0.01655 0.00000 0.03686 0.01526 1.68123 A36 3.04516 0.00059 0.00000 -0.01526 -0.01130 3.03385 A37 3.10722 0.00094 0.00000 0.02706 0.01307 3.12029 D1 0.00091 0.00026 0.00000 -0.01163 -0.00603 -0.00512 D2 3.13228 -0.00055 0.00000 0.01723 0.00854 3.14082 D3 -3.13943 0.00046 0.00000 -0.02642 -0.01339 3.13036 D4 -0.00806 -0.00035 0.00000 0.00244 0.00118 -0.00688 D5 0.00078 -0.00002 0.00000 -0.00210 -0.00099 -0.00021 D6 -3.14139 0.00002 0.00000 -0.00284 -0.00129 3.14051 D7 3.14095 -0.00024 0.00000 0.01482 0.00738 -3.13486 D8 -0.00122 -0.00021 0.00000 0.01408 0.00708 0.00586 D9 2.15878 -0.00074 0.00000 -0.01883 -0.00800 2.15078 D10 -2.17538 0.00027 0.00000 0.00015 -0.00152 -2.17690 D11 -0.01146 -0.00120 0.00000 -0.00728 -0.00311 -0.01457 D12 -0.98148 -0.00053 0.00000 -0.03466 -0.01585 -0.99732 D13 0.96755 0.00048 0.00000 -0.01568 -0.00937 0.95818 D14 3.13147 -0.00098 0.00000 -0.02311 -0.01095 3.12052 D15 -0.00227 -0.00035 0.00000 0.01710 0.00879 0.00652 D16 3.13973 -0.00032 0.00000 0.01538 0.00779 -3.13567 D17 -3.13217 0.00055 0.00000 -0.01621 -0.00785 -3.14002 D18 0.00982 0.00058 0.00000 -0.01793 -0.00885 0.00098 D19 -2.12428 0.00199 0.00000 0.04401 0.02210 -2.10217 D20 2.17859 0.00117 0.00000 -0.04135 -0.02106 2.15753 D21 0.02333 0.00186 0.00000 0.00355 0.00110 0.02443 D22 1.00634 0.00113 0.00000 0.07517 0.03774 1.04408 D23 -0.97398 0.00032 0.00000 -0.01019 -0.00542 -0.97940 D24 -3.12924 0.00100 0.00000 0.03471 0.01674 -3.11250 D25 0.00196 0.00020 0.00000 -0.00920 -0.00467 -0.00271 D26 -3.14001 0.00009 0.00000 -0.00550 -0.00287 3.14031 D27 -3.14003 0.00017 0.00000 -0.00749 -0.00368 3.13948 D28 0.00119 0.00006 0.00000 -0.00380 -0.00188 -0.00069 D29 -0.00028 0.00004 0.00000 -0.00448 -0.00233 -0.00261 D30 3.14153 -0.00009 0.00000 0.00330 0.00158 -3.14008 D31 -3.14150 0.00015 0.00000 -0.00820 -0.00414 3.13755 D32 0.00031 0.00002 0.00000 -0.00042 -0.00023 0.00008 D33 -0.00109 -0.00013 0.00000 0.01008 0.00514 0.00405 D34 3.14107 -0.00017 0.00000 0.01082 0.00543 -3.13668 D35 3.14028 0.00000 0.00000 0.00235 0.00125 3.14153 D36 -0.00074 -0.00003 0.00000 0.00309 0.00154 0.00080 D37 0.02058 0.00181 0.00000 0.00763 0.00309 0.02367 D38 -2.70065 0.00079 0.00000 -0.01043 -0.00551 -2.70616 D39 -3.08663 0.00087 0.00000 -0.01943 -0.00998 -3.09662 D40 -2.15384 0.00039 0.00000 -0.03212 -0.01684 -2.17067 D41 1.40811 -0.00062 0.00000 -0.05019 -0.02544 1.38268 D42 1.02213 -0.00054 0.00000 -0.05918 -0.02991 0.99222 D43 2.19757 0.00084 0.00000 0.04204 0.02136 2.21893 D44 -0.52366 -0.00017 0.00000 0.02397 0.01276 -0.51090 D45 -0.90964 -0.00010 0.00000 0.01498 0.00829 -0.90135 D46 -0.02468 -0.00201 0.00000 -0.00623 -0.00237 -0.02706 D47 3.11691 0.00760 0.00000 -0.00189 -0.00237 3.11454 D48 2.14121 -0.00257 0.00000 0.05082 0.02521 2.16641 D49 -1.00039 0.00705 0.00000 0.05516 0.02521 -0.97518 D50 -2.20318 -0.00403 0.00000 -0.02989 -0.01363 -2.21681 D51 0.93841 0.00559 0.00000 -0.02556 -0.01363 0.92479 Item Value Threshold Converged? Maximum Force 0.023566 0.000450 NO RMS Force 0.004313 0.000300 NO Maximum Displacement 0.086916 0.001800 NO RMS Displacement 0.013661 0.001200 NO Predicted change in Energy=-4.694345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.573292 -0.458492 -0.003901 2 6 0 -3.161506 -0.463881 -0.008162 3 6 0 -2.454910 0.737795 -0.007149 4 6 0 -3.166145 1.949778 0.006165 5 6 0 -4.562526 1.953659 0.014987 6 6 0 -5.277979 0.744119 0.007510 7 6 0 -5.163993 -1.814689 -0.020925 8 6 0 -2.578147 -1.821780 -0.019360 9 1 0 -1.367534 0.743062 -0.015944 10 1 0 -2.620098 2.892822 0.008250 11 1 0 -5.104905 2.899168 0.023869 12 1 0 -6.366028 0.751918 0.009813 13 1 0 -5.847501 -1.991230 0.838498 14 1 0 -1.925121 -2.046226 0.847231 15 1 0 -1.888937 -2.006998 -0.865257 16 1 0 -5.874209 -1.962071 -0.865413 17 16 0 -3.915278 -3.106086 -0.066700 18 8 0 -2.887918 -4.168562 -0.104362 19 8 0 -5.096127 -4.016688 -0.132053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411803 0.000000 3 C 2.432830 1.394024 0.000000 4 C 2.789253 2.413706 1.405324 0.000000 5 C 2.412249 2.794260 2.433282 1.396414 0.000000 6 C 1.393911 2.437000 2.823115 2.431760 1.405317 7 C 1.479354 2.415534 3.722164 4.261848 3.816216 8 C 2.416485 1.477946 2.562570 3.817204 4.265311 9 H 3.423560 2.162199 1.087424 2.166023 3.416793 10 H 3.878973 3.400125 2.161404 1.089727 2.157568 11 H 3.399598 3.884318 3.419791 2.158807 1.090065 12 H 2.163142 3.427456 3.911181 3.416743 2.167217 13 H 2.163915 3.203779 4.435355 4.838801 4.229832 14 H 3.202832 2.182696 2.959968 4.267972 4.862881 15 H 3.216452 2.176064 2.930966 4.248142 4.858982 16 H 2.166873 3.215309 4.440440 4.836923 4.222388 17 S 2.728861 2.748245 4.112377 5.111583 5.101630 18 O 4.076174 3.716016 4.926387 6.125661 6.348240 19 O 3.598685 4.047289 5.440288 6.272372 5.995948 6 7 8 9 10 6 C 0.000000 7 C 2.561504 0.000000 8 C 3.724736 2.585857 0.000000 9 H 3.910515 4.577687 2.836197 0.000000 10 H 3.417786 5.350974 4.714870 2.488166 0.000000 11 H 2.162049 4.714441 5.354786 4.314895 2.484865 12 H 1.088080 2.834309 4.579609 4.998568 4.314565 13 H 2.914967 1.112185 3.384274 5.317568 5.912648 14 H 4.442164 3.361190 1.108060 2.972558 5.057774 15 H 4.451513 3.387606 1.106733 2.925068 5.030492 16 H 2.905332 1.113233 3.405806 5.324421 5.909528 17 S 4.084917 1.796967 1.854617 4.616224 6.137590 18 O 5.464371 3.275393 2.368664 5.142319 7.067359 19 O 4.766323 2.205845 3.342236 6.047405 7.341099 11 12 13 14 15 11 H 0.000000 12 H 2.490243 0.000000 13 H 5.013089 2.912122 0.000000 14 H 5.936824 5.315312 3.922776 0.000000 15 H 5.933250 5.331201 4.309670 1.713319 0.000000 16 H 5.001430 2.893725 1.704369 4.305291 3.985525 17 S 6.122622 4.571240 2.407441 2.432961 2.439620 18 O 7.408393 6.026725 3.793269 2.517304 2.499858 19 O 6.917619 4.936839 2.368335 3.859663 3.855192 16 17 18 19 16 H 0.000000 17 S 2.405021 0.000000 18 O 3.790216 1.478426 0.000000 19 O 2.316177 1.492605 2.213599 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 0.790122 0.688590 0.017062 2 6 0 0.810628 -0.723054 0.011780 3 6 0 2.024895 -1.407408 -0.011000 4 6 0 3.223619 -0.673986 -0.020549 5 6 0 3.201977 0.722225 -0.010689 6 6 0 1.979561 1.415293 0.005786 7 6 0 -0.576789 1.254230 0.026728 8 6 0 -0.536272 -1.331309 0.026366 9 1 0 2.049996 -2.494498 -0.020763 10 1 0 4.176413 -1.202580 -0.037128 11 1 0 4.137343 1.281916 -0.019653 12 1 0 1.967384 2.503300 0.008806 13 1 0 -0.749219 1.933992 0.889947 14 1 0 -0.731861 -1.988739 0.896612 15 1 0 -0.725103 -2.023438 -0.816342 16 1 0 -0.753518 1.961986 -0.814187 17 16 0 -1.845636 -0.018028 0.004927 18 8 0 -2.889561 -1.064757 -0.013009 19 8 0 -2.778903 1.145885 -0.041869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7281504 0.6475591 0.5266236 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 338.0378476410 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 0.000104 0.000094 Ang= -0.02 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) = 0.164887537737E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0005 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 -0.002192032 -0.000924956 -0.000307100 2 6 0.003219413 -0.002037861 0.000159377 3 6 -0.001414704 0.001043655 0.000295430 4 6 0.000703531 -0.001915333 -0.000078954 5 6 -0.000797655 -0.002128771 -0.000254880 6 6 0.001880858 0.001428819 0.000074908 7 6 -0.004616976 0.025674830 0.002819027 8 6 -0.004237780 -0.006543623 0.000242084 9 1 0.000038782 -0.000263430 0.000066107 10 1 -0.000085670 -0.000440628 0.000032703 11 1 0.000265140 -0.000599520 0.000085466 12 1 0.000352205 -0.000264339 0.000035658 13 1 0.000170621 0.001314258 0.000610210 14 1 -0.000590276 0.003237059 0.000264118 15 1 -0.000296172 0.002193224 -0.000803374 16 1 0.000279975 0.001649459 -0.000658626 17 16 -0.005708095 -0.039314032 -0.005346867 18 8 0.008600099 0.017981755 0.002451997 19 8 0.004428736 -0.000090566 0.000312715 ------------------------------------------------------------------- Cartesian Forces: Max 0.039314032 RMS 0.007058991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022757725 RMS 0.004129279 Search for a local minimum. Step number 15 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 7 9 10 13 14 15 DE= -8.89D-05 DEPred=-4.69D-04 R= 1.89D-01 Trust test= 1.89D-01 RLast= 1.34D-01 DXMaxT set to 1.01D+00 ITU= 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01601 0.01671 0.01894 0.02085 Eigenvalues --- 0.02127 0.02133 0.02187 0.02223 0.02240 Eigenvalues --- 0.03865 0.04845 0.05254 0.06274 0.06542 Eigenvalues --- 0.07645 0.08648 0.11242 0.11621 0.11844 Eigenvalues --- 0.15946 0.16000 0.16001 0.16006 0.19844 Eigenvalues --- 0.21329 0.22006 0.22939 0.24479 0.24750 Eigenvalues --- 0.33237 0.33654 0.33767 0.33805 0.34969 Eigenvalues --- 0.35237 0.36928 0.37135 0.37234 0.37486 Eigenvalues --- 0.37981 0.41919 0.43771 0.44114 0.46488 Eigenvalues --- 0.47663 0.49992 0.50980 0.72343 0.79222 Eigenvalues --- 4.07315 RFO step: Lambda=-2.10378283D-03 EMin= 2.67453312D-07 Quartic linear search produced a step of -0.44862. Iteration 1 RMS(Cart)= 0.00073551 RMS(Int)= 0.00804842 SLEqS3 Cycle: 85 Max:0.120636E-01 RMS:0.255479E-02 Conv:0.283836E-02 Iteration 2 RMS(Cart)= 0.00449276 RMS(Int)= 0.00629497 New curvilinear step failed, DQL= 5.43D+00 SP=-2.71D-01. ITry= 1 IFail=1 DXMaxC= 2.25D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00072434 RMS(Int)= 0.00750779 SLEqS3 Cycle: 64 Max:0.100591E-01 RMS: 407.013 Conv:0.228363E-02 Iteration 2 RMS(Cart)= 0.00502021 RMS(Int)= 0.00551689 SLEqS3 Cycle: 571 Max:0.872208E-01 RMS:0.256680E-01 Conv:0.110794E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.90D-01. ITry= 2 IFail=1 DXMaxC= 2.57D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00071452 RMS(Int)= 0.00699500 SLEqS3 Cycle: 64 Max:0.931820E-02 RMS: 318.622 Conv:0.178619E-02 Iteration 2 RMS(Cart)= 0.00568442 RMS(Int)= 0.00472100 SLEqS3 Cycle: 571 Max:0.556822E-01 RMS:0.160588E-01 Conv:0.975902E-04 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00471517 Iteration 4 RMS(Cart)= 0.00000764 RMS(Int)= 0.00470935 Iteration 5 RMS(Cart)= 0.00000762 RMS(Int)= 0.00470355 Iteration 6 RMS(Cart)= 0.00000760 RMS(Int)= 0.00469776 Iteration 7 RMS(Cart)= 0.00000758 RMS(Int)= 0.00469198 Iteration 8 RMS(Cart)= 0.00000756 RMS(Int)= 0.00468621 Iteration 9 RMS(Cart)= 0.00000754 RMS(Int)= 0.00468045 Iteration 10 RMS(Cart)= 0.00000752 RMS(Int)= 0.00467471 Iteration 11 RMS(Cart)= 0.00000751 RMS(Int)= 0.00466898 Iteration 12 RMS(Cart)= 0.00000749 RMS(Int)= 0.00466325 Iteration 13 RMS(Cart)= 0.00000747 RMS(Int)= 0.00465754 Iteration 14 RMS(Cart)= 0.00000745 RMS(Int)= 0.00465184 Iteration 15 RMS(Cart)= 0.00000743 RMS(Int)= 0.00464615 Iteration 16 RMS(Cart)= 0.00000741 RMS(Int)= 0.00464047 Iteration 17 RMS(Cart)= 0.00000739 RMS(Int)= 0.00463480 Iteration 18 RMS(Cart)= 0.00000738 RMS(Int)= 0.00462914 Iteration 19 RMS(Cart)= 0.00000736 RMS(Int)= 0.00462349 Iteration 20 RMS(Cart)= 0.00000734 RMS(Int)= 0.00461784 Iteration 21 RMS(Cart)= 0.00000732 RMS(Int)= 0.00461220 Iteration 22 RMS(Cart)= 0.00000730 RMS(Int)= 0.00460657 Iteration 23 RMS(Cart)= 0.00000728 RMS(Int)= 0.00460095 Iteration 24 RMS(Cart)= 0.00000727 RMS(Int)= 0.00459532 Iteration 25 RMS(Cart)= 0.00000725 RMS(Int)= 0.00458971 Iteration 26 RMS(Cart)= 0.00000723 RMS(Int)= 0.00458409 Iteration 27 RMS(Cart)= 0.00000721 RMS(Int)= 0.00457847 Iteration 28 RMS(Cart)= 0.00000719 RMS(Int)= 0.00457285 New curvilinear step failed, DQL= 5.44D+00 SP=-3.13D-01. ITry= 3 IFail=1 DXMaxC= 3.00D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00070614 RMS(Int)= 0.00651655 SLEqS3 Cycle: 78 Max:0.838056E-02 RMS:0.183773E-02 Conv:0.134261E-02 Iteration 2 RMS(Cart)= 0.00656410 RMS(Int)= 0.00376666 SLEqS3 Cycle: 571 Max:0.372113E-01 RMS:0.965733E-02 Conv:0.799825E-04 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00376193 Iteration 4 RMS(Cart)= 0.00000559 RMS(Int)= 0.00375721 Iteration 5 RMS(Cart)= 0.00000557 RMS(Int)= 0.00375250 Iteration 6 RMS(Cart)= 0.00000556 RMS(Int)= 0.00374780 Iteration 7 RMS(Cart)= 0.00000554 RMS(Int)= 0.00374312 Iteration 8 RMS(Cart)= 0.00000553 RMS(Int)= 0.00373844 Iteration 9 RMS(Cart)= 0.00000552 RMS(Int)= 0.00373377 Iteration 10 RMS(Cart)= 0.00000550 RMS(Int)= 0.00372911 Iteration 11 RMS(Cart)= 0.00000549 RMS(Int)= 0.00372447 Iteration 12 RMS(Cart)= 0.00000548 RMS(Int)= 0.00371983 Iteration 13 RMS(Cart)= 0.00000546 RMS(Int)= 0.00371520 Iteration 14 RMS(Cart)= 0.00000545 RMS(Int)= 0.00371058 Iteration 15 RMS(Cart)= 0.00000544 RMS(Int)= 0.00370597 Iteration 16 RMS(Cart)= 0.00000542 RMS(Int)= 0.00370137 Iteration 17 RMS(Cart)= 0.00000541 RMS(Int)= 0.00369678 Iteration 18 RMS(Cart)= 0.00000539 RMS(Int)= 0.00369219 Iteration 19 RMS(Cart)= 0.00000538 RMS(Int)= 0.00368762 Iteration 20 RMS(Cart)= 0.00000537 RMS(Int)= 0.00368305 Iteration 21 RMS(Cart)= 0.00000535 RMS(Int)= 0.00367849 Iteration 22 RMS(Cart)= 0.00000534 RMS(Int)= 0.00367394 Iteration 23 RMS(Cart)= 0.00000533 RMS(Int)= 0.00366940 Iteration 24 RMS(Cart)= 0.00000531 RMS(Int)= 0.00366486 Iteration 25 RMS(Cart)= 0.00000530 RMS(Int)= 0.00366033 Iteration 26 RMS(Cart)= 0.00000529 RMS(Int)= 0.00365581 Iteration 27 RMS(Cart)= 0.00000528 RMS(Int)= 0.00365129 Iteration 28 RMS(Cart)= 0.00000526 RMS(Int)= 0.00364678 Iteration 29 RMS(Cart)= 0.00000525 RMS(Int)= 0.00364227 Iteration 30 RMS(Cart)= 0.00000524 RMS(Int)= 0.00363777 Iteration 31 RMS(Cart)= 0.00000522 RMS(Int)= 0.00363326 Iteration 32 RMS(Cart)= 0.00000521 RMS(Int)= 0.00362876 Iteration 33 RMS(Cart)= 0.00000520 RMS(Int)= 0.00362426 Iteration 34 RMS(Cart)= 0.00000518 RMS(Int)= 0.00361976 Iteration 35 RMS(Cart)= 0.00000517 RMS(Int)= 0.00361526 Iteration 36 RMS(Cart)= 0.00000516 RMS(Int)= 0.00361075 Iteration 37 RMS(Cart)= 0.00000515 RMS(Int)= 0.00360624 Iteration 38 RMS(Cart)= 0.00000513 RMS(Int)= 0.00360171 Iteration 39 RMS(Cart)= 0.00000512 RMS(Int)= 0.00359716 Iteration 40 RMS(Cart)= 0.00000511 RMS(Int)= 0.00359259 Iteration 41 RMS(Cart)= 0.00000509 RMS(Int)= 0.00358798 Iteration 42 RMS(Cart)= 0.00000508 RMS(Int)= 0.00358333 Iteration 43 RMS(Cart)= 0.00000507 RMS(Int)= 0.00357859 Iteration 44 RMS(Cart)= 0.00000505 RMS(Int)= 0.00357374 Iteration 45 RMS(Cart)= 0.00000504 RMS(Int)= 0.00356866 Iteration 46 RMS(Cart)= 0.00000502 RMS(Int)= 0.00356310 Iteration 47 RMS(Cart)= 0.00000501 RMS(Int)= 0.00355575 Iteration 48 RMS(Cart)= 0.00000498 RMS(Int)= 0.52086658 New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 4 IFail=1 DXMaxC= 3.52D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00069934 RMS(Int)= 0.00608049 SLEqS3 Cycle: 64 Max:0.741829E-02 RMS: 172.730 Conv:0.966670E-03 Iteration 2 RMS(Cart)= 0.00754500 RMS(Int)= 0.00251038 SLEqS3 Cycle: 571 Max:0.200220E-01 RMS:0.498841E-02 Conv:0.546018E-04 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00250779 Iteration 4 RMS(Cart)= 0.00000291 RMS(Int)= 0.00250520 Iteration 5 RMS(Cart)= 0.00000290 RMS(Int)= 0.00250261 Iteration 6 RMS(Cart)= 0.00000289 RMS(Int)= 0.00250003 Iteration 7 RMS(Cart)= 0.00000289 RMS(Int)= 0.00249746 Iteration 8 RMS(Cart)= 0.00000288 RMS(Int)= 0.00249489 Iteration 9 RMS(Cart)= 0.00000288 RMS(Int)= 0.00249232 Iteration 10 RMS(Cart)= 0.00000287 RMS(Int)= 0.00248976 Iteration 11 RMS(Cart)= 0.00000286 RMS(Int)= 0.00248720 Iteration 12 RMS(Cart)= 0.00000286 RMS(Int)= 0.00248465 Iteration 13 RMS(Cart)= 0.00000285 RMS(Int)= 0.00248211 Iteration 14 RMS(Cart)= 0.00000285 RMS(Int)= 0.00247957 Iteration 15 RMS(Cart)= 0.00000284 RMS(Int)= 0.00247703 Iteration 16 RMS(Cart)= 0.00000283 RMS(Int)= 0.00247450 Iteration 17 RMS(Cart)= 0.00000283 RMS(Int)= 0.00247197 Iteration 18 RMS(Cart)= 0.00000282 RMS(Int)= 0.00246944 Iteration 19 RMS(Cart)= 0.00000282 RMS(Int)= 0.00246693 Iteration 20 RMS(Cart)= 0.00000281 RMS(Int)= 0.00246441 Iteration 21 RMS(Cart)= 0.00000281 RMS(Int)= 0.00246190 Iteration 22 RMS(Cart)= 0.00000280 RMS(Int)= 0.00245940 Iteration 23 RMS(Cart)= 0.00000279 RMS(Int)= 0.00245690 Iteration 24 RMS(Cart)= 0.00000279 RMS(Int)= 0.00245440 Iteration 25 RMS(Cart)= 0.00000278 RMS(Int)= 0.00245191 Iteration 26 RMS(Cart)= 0.00000278 RMS(Int)= 0.00244942 Iteration 27 RMS(Cart)= 0.00000277 RMS(Int)= 0.00244693 Iteration 28 RMS(Cart)= 0.00000277 RMS(Int)= 0.00244445 Iteration 29 RMS(Cart)= 0.00000276 RMS(Int)= 0.00244198 Iteration 30 RMS(Cart)= 0.00000276 RMS(Int)= 0.00243951 Iteration 31 RMS(Cart)= 0.00000275 RMS(Int)= 0.00243704 Iteration 32 RMS(Cart)= 0.00000274 RMS(Int)= 0.00243458 Iteration 33 RMS(Cart)= 0.00000274 RMS(Int)= 0.00243212 Iteration 34 RMS(Cart)= 0.00000273 RMS(Int)= 0.00242966 Iteration 35 RMS(Cart)= 0.00000273 RMS(Int)= 0.00242721 Iteration 36 RMS(Cart)= 0.00000272 RMS(Int)= 0.00242476 Iteration 37 RMS(Cart)= 0.00000272 RMS(Int)= 0.00242231 Iteration 38 RMS(Cart)= 0.00000271 RMS(Int)= 0.00241987 Iteration 39 RMS(Cart)= 0.00000271 RMS(Int)= 0.00241743 Iteration 40 RMS(Cart)= 0.00000270 RMS(Int)= 0.00241499 Iteration 41 RMS(Cart)= 0.00000270 RMS(Int)= 0.00241256 Iteration 42 RMS(Cart)= 0.00000269 RMS(Int)= 0.00241013 Iteration 43 RMS(Cart)= 0.00000268 RMS(Int)= 0.00240771 Iteration 44 RMS(Cart)= 0.00000268 RMS(Int)= 0.00240528 Iteration 45 RMS(Cart)= 0.00000267 RMS(Int)= 0.00240286 Iteration 46 RMS(Cart)= 0.00000267 RMS(Int)= 0.00240044 Iteration 47 RMS(Cart)= 0.00000266 RMS(Int)= 0.00239802 Iteration 48 RMS(Cart)= 0.00000266 RMS(Int)= 0.00239561 Iteration 49 RMS(Cart)= 0.00000265 RMS(Int)= 0.00239319 Iteration 50 RMS(Cart)= 0.00000265 RMS(Int)= 0.00239078 Iteration 51 RMS(Cart)= 0.00000264 RMS(Int)= 0.00238836 Iteration 52 RMS(Cart)= 0.00000264 RMS(Int)= 0.00238595 Iteration 53 RMS(Cart)= 0.00000263 RMS(Int)= 0.00238354 Iteration 54 RMS(Cart)= 0.00000263 RMS(Int)= 0.00238113 Iteration 55 RMS(Cart)= 0.00000262 RMS(Int)= 0.00237871 Iteration 56 RMS(Cart)= 0.00000262 RMS(Int)= 0.00237629 Iteration 57 RMS(Cart)= 0.00000261 RMS(Int)= 0.00237387 Iteration 58 RMS(Cart)= 0.00000260 RMS(Int)= 0.00237144 Iteration 59 RMS(Cart)= 0.00000260 RMS(Int)= 0.00236901 Iteration 60 RMS(Cart)= 0.00000259 RMS(Int)= 0.00236656 Iteration 61 RMS(Cart)= 0.00000259 RMS(Int)= 0.00236410 Iteration 62 RMS(Cart)= 0.00000258 RMS(Int)= 0.00236163 Iteration 63 RMS(Cart)= 0.00000258 RMS(Int)= 0.00235913 Iteration 64 RMS(Cart)= 0.00000257 RMS(Int)= 0.00235660 Iteration 65 RMS(Cart)= 0.00000257 RMS(Int)= 0.00235401 Iteration 66 RMS(Cart)= 0.00000256 RMS(Int)= 0.00235135 Iteration 67 RMS(Cart)= 0.00000256 RMS(Int)= 0.00234854 Iteration 68 RMS(Cart)= 0.00000255 RMS(Int)= 0.00234544 Iteration 69 RMS(Cart)= 0.00000254 RMS(Int)= 0.00234123 Iteration 70 RMS(Cart)= 0.00000253 RMS(Int)= 0.52166760 New curvilinear step failed, DQL= 5.44D+00 SP=-3.34D-01. ITry= 5 IFail=1 DXMaxC= 4.12D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00069436 RMS(Int)= 0.00569636 SLEqS3 Cycle: 162 Max:0.609716E-02 RMS:0.136644E-02 Conv:0.640140E-03 Iteration 2 RMS(Cart)= 0.00803448 RMS(Int)= 0.00121312 SLEqS3 Cycle: 571 Max:0.682829E-02 RMS:0.189107E-02 Conv:0.217374E-04 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00121123 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00120934 Iteration 5 RMS(Cart)= 0.00000279 RMS(Int)= 0.00120745 Iteration 6 RMS(Cart)= 0.00000278 RMS(Int)= 0.00120557 Iteration 7 RMS(Cart)= 0.00000277 RMS(Int)= 0.00120370 Iteration 8 RMS(Cart)= 0.00000276 RMS(Int)= 0.00120183 Iteration 9 RMS(Cart)= 0.00000276 RMS(Int)= 0.00119997 Iteration 10 RMS(Cart)= 0.00000275 RMS(Int)= 0.00119812 Iteration 11 RMS(Cart)= 0.00000274 RMS(Int)= 0.00119626 Iteration 12 RMS(Cart)= 0.00000273 RMS(Int)= 0.00119442 Iteration 13 RMS(Cart)= 0.00000272 RMS(Int)= 0.00119258 Iteration 14 RMS(Cart)= 0.00000078 RMS(Int)= 0.00119205 ITry= 6 IFail=0 DXMaxC= 4.48D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66792 -0.00120 0.00272 0.00399 0.00477 2.67269 R2 2.63411 -0.00178 -0.00327 -0.00249 -0.00533 2.62878 R3 2.79557 -0.00387 0.00443 -0.00832 -0.00197 2.79360 R4 2.63432 -0.00160 -0.00268 -0.00284 -0.00471 2.62961 R5 2.79291 -0.00431 0.00385 -0.01082 -0.00098 2.79193 R6 2.65568 -0.00277 -0.00121 -0.00541 -0.00364 2.65204 R7 2.05493 0.00004 -0.00087 0.00100 -0.00048 2.05445 R8 2.63884 -0.00056 -0.00248 0.00099 -0.00180 2.63704 R9 2.05929 -0.00042 -0.00064 -0.00053 -0.00113 2.05816 R10 2.65566 -0.00277 -0.00268 -0.00342 -0.00509 2.65058 R11 2.05993 -0.00065 -0.00086 -0.00086 -0.00138 2.05855 R12 2.05617 -0.00035 -0.00112 0.00026 -0.00084 2.05534 R13 2.10173 0.00016 0.00388 -0.00373 0.00219 2.10392 R14 2.10371 0.00010 0.00438 -0.00382 0.00257 2.10628 R15 3.39578 0.02276 -0.00002 0.05762 0.02686 3.42264 R16 2.09393 -0.00080 0.00177 -0.00607 -0.00084 2.09309 R17 2.09142 0.00006 0.00290 -0.00407 0.00094 2.09236 R18 3.50472 -0.00337 -0.00010 -0.00535 -0.00394 3.50078 R19 2.79382 -0.00701 -0.00001 -0.01727 -0.00913 2.78469 R20 2.82061 -0.00346 -0.00962 0.00252 -0.00793 2.81269 A1 2.10465 -0.00001 -0.00029 -0.00192 -0.00014 2.10451 A2 1.97769 -0.00069 -0.00193 0.00571 0.00098 1.97867 A3 2.20082 0.00069 0.00222 -0.00379 -0.00082 2.20000 A4 2.09853 0.00007 0.00059 -0.00017 -0.00019 2.09834 A5 1.98039 0.00178 -0.00212 0.01038 0.00338 1.98377 A6 2.20426 -0.00185 0.00151 -0.01022 -0.00318 2.20108 A7 2.07934 -0.00015 -0.00159 0.00119 -0.00115 2.07819 A8 2.10717 -0.00019 0.00098 -0.00307 -0.00066 2.10650 A9 2.09668 0.00035 0.00062 0.00188 0.00181 2.09849 A10 2.10429 0.00002 0.00073 -0.00041 0.00087 2.10516 A11 2.08605 -0.00016 -0.00132 -0.00016 -0.00153 2.08452 A12 2.09285 0.00014 0.00059 0.00057 0.00066 2.09351 A13 2.10211 0.00025 0.00139 0.00042 0.00139 2.10350 A14 2.09441 -0.00005 0.00015 -0.00057 0.00020 2.09461 A15 2.08665 -0.00019 -0.00154 0.00016 -0.00158 2.08507 A16 2.07743 -0.00017 -0.00082 0.00090 -0.00077 2.07666 A17 2.10800 -0.00018 0.00108 -0.00338 -0.00064 2.10736 A18 2.09776 0.00035 -0.00026 0.00249 0.00141 2.09917 A19 1.96278 -0.00026 -0.01277 0.00892 -0.00807 1.95470 A20 1.96583 -0.00137 -0.01092 0.00490 -0.00803 1.95780 A21 1.96237 -0.00061 0.00278 -0.01676 -0.00556 1.95681 A22 1.74477 0.00032 0.00903 0.00146 0.00968 1.75445 A23 1.90993 0.00136 0.00751 0.00154 0.00793 1.91786 A24 1.90590 0.00076 0.00529 0.00222 0.00622 1.91211 A25 1.99632 -0.00550 -0.02078 -0.00233 -0.02056 1.97576 A26 1.98816 -0.00155 -0.01285 -0.00125 -0.01297 1.97520 A27 1.93036 0.00564 0.00308 0.00011 0.00173 1.93209 A28 1.76894 0.00165 0.00235 0.00712 0.00602 1.77496 A29 1.88031 0.00110 0.01695 -0.00032 0.01653 1.89684 A30 1.88976 -0.00159 0.01297 -0.00298 0.01179 1.90154 A31 1.57349 -0.00619 -0.00177 0.00054 -0.00049 1.57300 A32 3.14159 0.02192 0.00000 0.00970 -0.00031 3.14129 A33 1.46036 0.01141 0.00685 0.00011 0.00501 1.46537 A34 1.56810 -0.01385 0.00177 -0.00941 0.00077 1.56887 A35 1.68123 0.00882 -0.00685 0.00885 -0.00529 1.67594 A36 3.03385 0.00522 0.00507 0.00064 0.00452 3.03837 A37 3.12029 0.00086 -0.00586 0.00149 -0.00516 3.11513 D1 -0.00512 0.00030 0.00271 0.00030 0.00276 -0.00237 D2 3.14082 -0.00054 -0.00383 0.00368 -0.00182 3.13900 D3 3.13036 0.00053 0.00601 -0.00035 0.00564 3.13600 D4 -0.00688 -0.00031 -0.00053 0.00303 0.00106 -0.00583 D5 -0.00021 0.00002 0.00045 -0.00001 0.00044 0.00023 D6 3.14051 0.00004 0.00058 0.00045 0.00077 3.14128 D7 -3.13486 -0.00024 -0.00331 0.00070 -0.00284 -3.13770 D8 0.00586 -0.00021 -0.00318 0.00115 -0.00251 0.00335 D9 2.15078 0.00010 0.00359 -0.00714 0.00006 2.15083 D10 -2.17690 -0.00050 0.00068 0.00319 0.00225 -2.17466 D11 -0.01457 -0.00103 0.00140 -0.00310 0.00004 -0.01453 D12 -0.99732 0.00034 0.00711 -0.00783 0.00313 -0.99420 D13 0.95818 -0.00026 0.00420 0.00251 0.00532 0.96350 D14 3.12052 -0.00079 0.00491 -0.00379 0.00310 3.12362 D15 0.00652 -0.00042 -0.00394 -0.00015 -0.00389 0.00263 D16 -3.13567 -0.00040 -0.00349 0.00016 -0.00327 -3.13894 D17 -3.14002 0.00054 0.00352 -0.00394 0.00132 -3.13870 D18 0.00098 0.00057 0.00397 -0.00362 0.00194 0.00292 D19 -2.10217 -0.00013 -0.00992 0.00076 -0.00958 -2.11175 D20 2.15753 0.00274 0.00945 -0.00600 0.00591 2.16344 D21 0.02443 0.00165 -0.00049 -0.00127 -0.00145 0.02297 D22 1.04408 -0.00104 -0.01693 0.00435 -0.01448 1.02960 D23 -0.97940 0.00183 0.00243 -0.00241 0.00100 -0.97840 D24 -3.11250 0.00075 -0.00751 0.00232 -0.00636 -3.11887 D25 -0.00271 0.00024 0.00210 -0.00028 0.00188 -0.00082 D26 3.14031 0.00009 0.00129 -0.00076 0.00089 3.14120 D27 3.13948 0.00022 0.00165 -0.00059 0.00127 3.14075 D28 -0.00069 0.00007 0.00084 -0.00107 0.00027 -0.00041 D29 -0.00261 0.00008 0.00105 0.00057 0.00131 -0.00131 D30 -3.14008 -0.00015 -0.00071 -0.00141 -0.00135 -3.14144 D31 3.13755 0.00022 0.00186 0.00105 0.00230 3.13985 D32 0.00008 0.00000 0.00010 -0.00092 -0.00036 -0.00028 D33 0.00405 -0.00020 -0.00231 -0.00043 -0.00246 0.00159 D34 -3.13668 -0.00023 -0.00244 -0.00087 -0.00278 -3.13946 D35 3.14153 0.00002 -0.00056 0.00154 0.00019 -3.14146 D36 0.00080 -0.00001 -0.00069 0.00109 -0.00013 0.00067 D37 0.02367 0.00155 -0.00139 0.00184 -0.00075 0.02292 D38 -2.70616 0.00064 0.00247 -0.01820 -0.00197 -2.70813 D39 -3.09662 0.00069 0.00448 0.00035 0.00440 -3.09221 D40 -2.17067 0.00130 0.00755 0.00127 0.00783 -2.16285 D41 1.38268 0.00039 0.01141 -0.01877 0.00661 1.38929 D42 0.99222 0.00044 0.01342 -0.00022 0.01298 1.00521 D43 2.21893 -0.00010 -0.00958 -0.00227 -0.01054 2.20839 D44 -0.51090 -0.00102 -0.00573 -0.02230 -0.01176 -0.52266 D45 -0.90135 -0.00096 -0.00372 -0.00375 -0.00539 -0.90674 D46 -0.02706 -0.00175 0.00106 -0.00030 0.00127 -0.02579 D47 3.11454 0.00700 0.00106 0.00357 0.00114 3.11568 D48 2.16641 -0.00416 -0.01131 -0.00338 -0.01203 2.15439 D49 -0.97518 0.00459 -0.01131 0.00049 -0.01215 -0.98733 D50 -2.21681 -0.00248 0.00611 0.00328 0.00826 -2.20855 D51 0.92479 0.00628 0.00611 0.00715 0.00813 0.93292 Item Value Threshold Converged? Maximum Force 0.022758 0.000450 NO RMS Force 0.004129 0.000300 NO Maximum Displacement 0.044767 0.001800 NO RMS Displacement 0.008548 0.001200 NO Predicted change in Energy=-6.760286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578132 -0.458613 -0.006265 2 6 0 -3.163843 -0.467189 -0.011519 3 6 0 -2.456024 0.730861 -0.006559 4 6 0 -3.165188 1.941824 0.006922 5 6 0 -4.560613 1.948187 0.014276 6 6 0 -5.278513 0.743231 0.006730 7 6 0 -5.172785 -1.811977 -0.020214 8 6 0 -2.579157 -1.823958 -0.021920 9 1 0 -1.368876 0.733159 -0.013024 10 1 0 -2.617130 2.883005 0.011239 11 1 0 -5.101131 2.893909 0.024587 12 1 0 -6.366100 0.752923 0.010504 13 1 0 -5.855345 -1.976474 0.843842 14 1 0 -1.921816 -2.022536 0.847150 15 1 0 -1.887712 -1.993889 -0.869848 16 1 0 -5.881668 -1.951254 -0.868982 17 16 0 -3.911177 -3.110726 -0.064656 18 8 0 -2.885019 -4.167683 -0.101003 19 8 0 -5.081923 -4.027180 -0.134163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414325 0.000000 3 C 2.432733 1.391530 0.000000 4 C 2.785441 2.409083 1.403397 0.000000 5 C 2.406951 2.790282 2.431380 1.395460 0.000000 6 C 1.391090 2.436653 2.822547 2.429561 1.402624 7 C 1.478311 2.417515 3.721156 4.257018 3.809827 8 C 2.420809 1.477426 2.557831 3.811217 4.261051 9 H 3.423403 2.159338 1.087169 2.165180 3.415293 10 H 3.874563 3.394585 2.158238 1.089131 2.156622 11 H 3.393211 3.879609 3.417065 2.157465 1.089337 12 H 2.159845 3.426895 3.910176 3.414578 2.165284 13 H 2.158207 3.202150 4.428118 4.826017 4.215148 14 H 3.198466 2.167729 2.931790 4.238879 4.839790 15 H 3.215776 2.167038 2.914192 4.229717 4.844176 16 H 2.161357 3.213139 4.435375 4.827269 4.210816 17 S 2.735315 2.747657 4.108362 5.107826 5.101039 18 O 4.078334 3.712062 4.918200 6.116879 6.342300 19 O 3.606222 4.045690 5.436045 6.270788 5.999900 6 7 8 9 10 6 C 0.000000 7 C 2.557537 0.000000 8 C 3.725292 2.593656 0.000000 9 H 3.909699 4.576843 2.829082 0.000000 10 H 3.414910 5.345579 4.707233 2.486074 0.000000 11 H 2.158054 4.706645 5.349840 4.312770 2.484061 12 H 1.087637 2.829074 4.580644 4.997318 4.311847 13 H 2.903496 1.113347 3.392081 5.310813 5.898627 14 H 4.429806 3.371269 1.107616 2.939301 5.024593 15 H 4.444969 3.398040 1.107229 2.905190 5.009237 16 H 2.896708 1.114594 3.411787 5.320153 5.899326 17 S 4.089950 1.811182 1.852532 4.608840 6.132302 18 O 5.464202 3.284776 2.364921 5.130758 7.056668 19 O 4.776538 2.219991 3.336258 6.038395 7.338051 11 12 13 14 15 11 H 0.000000 12 H 2.486799 0.000000 13 H 4.996063 2.899126 0.000000 14 H 5.912367 5.306110 3.933800 0.000000 15 H 5.917487 5.326909 4.321939 1.717576 0.000000 16 H 4.988317 2.884570 1.713212 4.316320 3.994184 17 S 6.122058 4.578218 2.427280 2.443993 2.447462 18 O 7.402230 6.028493 3.810114 2.535431 2.512195 19 O 6.922936 4.951708 2.400014 3.868830 3.857265 16 17 18 19 16 H 0.000000 17 S 2.423665 0.000000 18 O 3.805556 1.473594 0.000000 19 O 2.342865 1.488410 2.201643 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 0.793799 0.693466 0.014933 2 6 0 0.809048 -0.720761 0.008381 3 6 0 2.018775 -1.408196 -0.010353 4 6 0 3.217604 -0.678639 -0.019349 5 6 0 3.200501 0.716688 -0.010675 6 6 0 1.983651 1.414087 0.005617 7 6 0 -0.569450 1.265127 0.027539 8 6 0 -0.537586 -1.328330 0.023379 9 1 0 2.039338 -2.495144 -0.017986 10 1 0 4.167831 -1.210684 -0.033639 11 1 0 4.136969 1.273135 -0.017932 12 1 0 1.975014 2.501680 0.010329 13 1 0 -0.728866 1.944190 0.895295 14 1 0 -0.708310 -1.989556 0.895415 15 1 0 -0.712028 -2.021951 -0.821851 16 1 0 -0.736952 1.972153 -0.817670 17 16 0 -1.847285 -0.018259 0.006692 18 8 0 -2.887235 -1.062141 -0.010454 19 8 0 -2.784576 1.136850 -0.044027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7294324 0.6479111 0.5269272 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 338.0990108386 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 -0.000048 0.000339 Ang= 0.04 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) = 0.157033176623E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0005 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 0.001302638 -0.003333365 -0.000236475 2 6 -0.000560523 -0.002958925 0.000159994 3 6 0.000292512 0.000952061 0.000067526 4 6 0.000721633 0.000145548 -0.000027846 5 6 -0.000323862 0.000566504 -0.000062146 6 6 -0.000302286 0.000972771 -0.000000409 7 6 -0.002927191 0.022205695 0.002724192 8 6 -0.004096097 -0.003852472 0.000207362 9 1 0.000350592 -0.000063702 0.000036145 10 1 0.000001633 0.000070146 0.000012147 11 1 0.000126288 0.000033509 0.000026506 12 1 -0.000127245 -0.000137748 0.000011315 13 1 0.001249831 0.000024590 -0.000681847 14 1 -0.000655078 0.001108327 0.000164208 15 1 -0.000656103 0.000716017 -0.000485959 16 1 0.001435342 0.000304768 0.000597472 17 16 -0.009147040 -0.033367626 -0.005547401 18 8 0.013480471 0.015288573 0.002728630 19 8 -0.000165512 0.001325330 0.000306586 ------------------------------------------------------------------- Cartesian Forces: Max 0.033367626 RMS 0.006249107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022040671 RMS 0.003697633 Search for a local minimum. Step number 16 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 7 9 10 13 14 15 16 DE= -7.85D-04 DEPred=-6.76D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 1.6971D+00 1.9247D-01 Trust test= 1.16D+00 RLast= 6.42D-02 DXMaxT set to 1.01D+00 ITU= 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01599 0.01669 0.01893 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02223 0.02240 Eigenvalues --- 0.03864 0.04843 0.05279 0.06307 0.06627 Eigenvalues --- 0.07684 0.08649 0.10893 0.11608 0.11753 Eigenvalues --- 0.15884 0.16000 0.16001 0.16019 0.18499 Eigenvalues --- 0.21813 0.22014 0.22487 0.24227 0.24638 Eigenvalues --- 0.28035 0.33526 0.33654 0.33776 0.33806 Eigenvalues --- 0.35427 0.36485 0.36958 0.37235 0.37267 Eigenvalues --- 0.38897 0.40874 0.41891 0.43522 0.46451 Eigenvalues --- 0.47662 0.49722 0.55234 0.69593 0.83510 Eigenvalues --- 2.53347 RFO step: Lambda=-1.45949156D-03 EMin= 2.91084050D-07 Quartic linear search produced a step of 0.81324. New curvilinear step failed, DQL= 5.42D+00 SP=-2.57D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-2.53D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-2.47D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-2.39D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-2.28D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-2.13D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-1.93D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-1.68D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-1.35D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-9.71D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00221226 RMS(Int)= 0.52574858 XScale= 0.01761961 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00044245 RMS(Int)= 0.52343006 XScale= 0.01760680 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00008849 RMS(Int)= 0.00914435 XScale=124.63005497 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00008849 RMS(Int)= 0.00906961 XScale= 61.96511607 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00008849 RMS(Int)= 0.00899250 XScale= 40.71495448 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00008849 RMS(Int)= 0.00889779 XScale= 27.61584231 RedQX1 iteration 3 Try 5 RMS(Cart)= 0.00008849 RMS(Int)= 0.52343264 XScale= 0.01760671 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00008566 RMS(Int)= 0.52343072 XScale= 0.01760678 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001713 RMS(Int)= 0.00886137 XScale= 23.12612775 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00001713 RMS(Int)= 0.00871562 XScale= 10.07766494 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00001713 RMS(Int)= 0.52086024 XScale= 0.01761545 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001708 RMS(Int)= 0.52085837 XScale= 0.01761551 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000342 RMS(Int)= 0.00856989 XScale= 4.57196342 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.51736399 XScale= 0.01773395 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000341 RMS(Int)= 0.51736008 XScale= 0.01773408 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00855677 XScale= 3.31019795 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00881013 XScale= 1.98518955 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.01574410 XScale= 0.58564837 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.01573991 XScale= 0.58583428 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00901504 XScale= 1.71403562 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00939003 XScale= 1.43972459 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.01011918 XScale= 1.16195048 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01167612 XScale= 0.88024791 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.01167603 XScale= 0.88025886 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.01033886 XScale= 1.10613121 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67269 -0.00286 0.00388 -0.00233 0.00006 2.67274 R2 2.62878 0.00147 -0.00434 0.00825 0.00014 2.62892 R3 2.79360 -0.00273 -0.00160 -0.00470 -0.00022 2.79338 R4 2.62961 0.00136 -0.00383 0.00753 0.00013 2.62974 R5 2.79193 -0.00277 -0.00080 -0.00356 -0.00016 2.79178 R6 2.65204 -0.00010 -0.00296 0.00237 -0.00002 2.65202 R7 2.05445 0.00035 -0.00039 0.00194 0.00006 2.05451 R8 2.63704 0.00036 -0.00147 0.00225 0.00003 2.63706 R9 2.05816 0.00006 -0.00092 0.00069 -0.00001 2.05815 R10 2.65058 0.00070 -0.00414 0.00505 0.00003 2.65061 R11 2.05855 -0.00003 -0.00112 0.00060 -0.00002 2.05853 R12 2.05534 0.00013 -0.00068 0.00141 0.00003 2.05536 R13 2.10392 -0.00130 0.00178 -0.00868 -0.00025 2.10368 R14 2.10628 -0.00141 0.00209 -0.00895 -0.00024 2.10603 R15 3.42264 0.01608 0.02184 0.04960 0.00254 3.42518 R16 2.09309 -0.00046 -0.00068 -0.00223 -0.00010 2.09299 R17 2.09236 -0.00015 0.00076 -0.00161 -0.00003 2.09233 R18 3.50078 -0.00398 -0.00320 -0.01028 -0.00048 3.50030 R19 2.78469 -0.00165 -0.00743 -0.00831 -0.00056 2.78413 R20 2.81269 -0.00070 -0.00645 0.00047 -0.00021 2.81248 A1 2.10451 -0.00011 -0.00011 -0.00361 -0.00013 2.10438 A2 1.97867 -0.00085 0.00079 0.00387 0.00017 1.97883 A3 2.20000 0.00097 -0.00067 -0.00027 -0.00003 2.19997 A4 2.09834 0.00037 -0.00015 0.00027 0.00000 2.09835 A5 1.98377 0.00068 0.00275 0.00557 0.00030 1.98406 A6 2.20108 -0.00104 -0.00259 -0.00583 -0.00030 2.20078 A7 2.07819 0.00026 -0.00093 0.00321 0.00008 2.07827 A8 2.10650 -0.00020 -0.00054 -0.00203 -0.00009 2.10641 A9 2.09849 -0.00007 0.00147 -0.00118 0.00001 2.09850 A10 2.10516 -0.00040 0.00071 -0.00219 -0.00005 2.10511 A11 2.08452 0.00024 -0.00124 0.00268 0.00005 2.08457 A12 2.09351 0.00017 0.00054 -0.00049 0.00000 2.09351 A13 2.10350 -0.00026 0.00113 -0.00128 -0.00001 2.10350 A14 2.09461 0.00000 0.00016 -0.00139 -0.00004 2.09457 A15 2.08507 0.00026 -0.00129 0.00267 0.00005 2.08512 A16 2.07666 0.00015 -0.00063 0.00360 0.00011 2.07676 A17 2.10736 -0.00022 -0.00052 -0.00312 -0.00013 2.10723 A18 2.09917 0.00007 0.00115 -0.00048 0.00002 2.09919 A19 1.95470 0.00042 -0.00656 0.01657 0.00036 1.95506 A20 1.95780 -0.00070 -0.00653 0.01248 0.00021 1.95801 A21 1.95681 0.00047 -0.00452 -0.01094 -0.00055 1.95627 A22 1.75445 0.00046 0.00787 0.00491 0.00045 1.75490 A23 1.91786 -0.00002 0.00645 -0.01161 -0.00018 1.91768 A24 1.91211 -0.00066 0.00506 -0.01040 -0.00019 1.91192 A25 1.97576 -0.00393 -0.01672 0.00548 -0.00040 1.97536 A26 1.97520 -0.00044 -0.01054 0.00236 -0.00029 1.97491 A27 1.93209 0.00534 0.00141 0.00505 0.00023 1.93232 A28 1.77496 0.00124 0.00490 0.00455 0.00033 1.77529 A29 1.89684 -0.00015 0.01344 -0.00861 0.00017 1.89701 A30 1.90154 -0.00253 0.00959 -0.01001 -0.00002 1.90153 A31 1.57300 -0.00569 -0.00040 -0.00361 -0.00014 1.57286 A32 3.14129 0.02204 -0.00025 0.00885 0.00031 3.14159 A33 1.46537 0.00763 0.00407 -0.00937 -0.00019 1.46518 A34 1.56887 -0.01452 0.00063 -0.00450 -0.00014 1.56874 A35 1.67594 0.01281 -0.00430 0.01758 0.00047 1.67641 A36 3.03837 0.00194 0.00367 -0.01299 -0.00033 3.03804 A37 3.11513 0.00088 -0.00419 0.00673 0.00009 3.11522 D1 -0.00237 0.00028 0.00224 -0.00029 0.00007 -0.00230 D2 3.13900 -0.00054 -0.00148 0.00357 0.00007 3.13907 D3 3.13600 0.00049 0.00458 -0.00097 0.00013 3.13613 D4 -0.00583 -0.00033 0.00086 0.00289 0.00013 -0.00569 D5 0.00023 0.00000 0.00036 -0.00043 0.00000 0.00023 D6 3.14128 0.00002 0.00062 -0.00014 0.00002 3.14130 D7 -3.13770 -0.00024 -0.00231 0.00033 -0.00007 -3.13777 D8 0.00335 -0.00022 -0.00204 0.00063 -0.00005 0.00330 D9 2.15083 -0.00040 0.00005 -0.01489 -0.00053 2.15031 D10 -2.17466 0.00000 0.00183 0.00871 0.00037 -2.17428 D11 -0.01453 -0.00105 0.00003 -0.00387 -0.00014 -0.01467 D12 -0.99420 -0.00017 0.00254 -0.01562 -0.00046 -0.99466 D13 0.96350 0.00023 0.00432 0.00798 0.00044 0.96394 D14 3.12362 -0.00083 0.00252 -0.00460 -0.00007 3.12355 D15 0.00263 -0.00038 -0.00316 0.00089 -0.00008 0.00255 D16 -3.13894 -0.00036 -0.00266 0.00042 -0.00008 -3.13902 D17 -3.13870 0.00055 0.00107 -0.00349 -0.00009 -3.13878 D18 0.00292 0.00057 0.00158 -0.00396 -0.00008 0.00283 D19 -2.11175 0.00071 -0.00779 0.00324 -0.00016 -2.11191 D20 2.16344 0.00206 0.00480 -0.00786 -0.00011 2.16333 D21 0.02297 0.00168 -0.00118 -0.00029 -0.00005 0.02292 D22 1.02960 -0.00016 -0.01178 0.00737 -0.00015 1.02944 D23 -0.97840 0.00119 0.00081 -0.00373 -0.00011 -0.97851 D24 -3.11887 0.00080 -0.00517 0.00385 -0.00005 -3.11891 D25 -0.00082 0.00021 0.00153 -0.00076 0.00003 -0.00080 D26 3.14120 0.00010 0.00073 -0.00046 0.00001 3.14121 D27 3.14075 0.00020 0.00103 -0.00030 0.00003 3.14077 D28 -0.00041 0.00008 0.00022 0.00000 0.00001 -0.00041 D29 -0.00131 0.00006 0.00106 0.00005 0.00004 -0.00127 D30 -3.14144 -0.00010 -0.00110 0.00032 -0.00003 -3.14146 D31 3.13985 0.00018 0.00187 -0.00026 0.00006 3.13991 D32 -0.00028 0.00002 -0.00029 0.00001 -0.00001 -0.00029 D33 0.00159 -0.00016 -0.00200 0.00056 -0.00005 0.00154 D34 -3.13946 -0.00019 -0.00226 0.00026 -0.00007 -3.13953 D35 -3.14146 0.00000 0.00016 0.00028 0.00002 -3.14144 D36 0.00067 -0.00003 -0.00011 -0.00001 0.00000 0.00067 D37 0.02292 0.00160 -0.00061 0.00294 0.00008 0.02300 D38 -2.70813 0.00065 -0.00160 -0.01173 -0.04990 -2.75804 D39 -3.09221 0.00072 0.00358 -0.00378 -0.00001 -3.09222 D40 -2.16285 0.00072 0.00636 -0.00192 0.00016 -2.16269 D41 1.38929 -0.00023 0.00537 -0.01660 -0.04983 1.33946 D42 1.00521 -0.00016 0.01056 -0.00865 0.00007 1.00527 D43 2.20839 0.00053 -0.00857 0.00347 -0.00018 2.20821 D44 -0.52266 -0.00042 -0.00956 -0.01120 -0.05017 -0.57283 D45 -0.90674 -0.00035 -0.00438 -0.00326 -0.00027 -0.90701 D46 -0.02579 -0.00180 0.00103 -0.00148 -0.00002 -0.02580 D47 3.11568 0.00700 0.00093 0.00206 0.00011 3.11579 D48 2.15439 -0.00326 -0.00978 0.00287 -0.00025 2.15414 D49 -0.98733 0.00553 -0.00988 0.00640 -0.00013 -0.98745 D50 -2.20855 -0.00312 0.00671 -0.00090 0.00021 -2.20834 D51 0.93292 0.00568 0.00662 0.00264 0.00033 0.93325 Item Value Threshold Converged? Maximum Force 0.022041 0.000450 NO RMS Force 0.003698 0.000300 NO Maximum Displacement 0.001677 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-6.449385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578487 -0.458656 -0.006292 2 6 0 -3.164170 -0.467426 -0.011519 3 6 0 -2.456147 0.730584 -0.006482 4 6 0 -3.165037 1.941694 0.006951 5 6 0 -4.560476 1.948293 0.014215 6 6 0 -5.278582 0.743440 0.006672 7 6 0 -5.173502 -1.811734 -0.020147 8 6 0 -2.579301 -1.824027 -0.021988 9 1 0 -1.368969 0.732629 -0.012853 10 1 0 -2.616821 2.882777 0.011318 11 1 0 -5.100789 2.894121 0.024515 12 1 0 -6.366181 0.753283 0.010442 13 1 0 -5.855702 -1.976494 0.843977 14 1 0 -1.921930 -2.022076 0.847110 15 1 0 -1.887960 -1.993530 -0.870066 16 1 0 -5.882082 -1.951191 -0.868968 17 16 0 -3.910639 -3.111135 -0.064730 18 8 0 -2.884131 -4.167343 -0.100970 19 8 0 -5.081250 -4.027590 -0.134086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414354 0.000000 3 C 2.432822 1.391600 0.000000 4 C 2.785624 2.409191 1.403386 0.000000 5 C 2.407104 2.790347 2.431347 1.395474 0.000000 6 C 1.391163 2.436650 2.822495 2.429585 1.402642 7 C 1.478192 2.417571 3.721234 4.257098 3.809827 8 C 2.420997 1.477344 2.557625 3.811112 4.261075 9 H 3.423480 2.159370 1.087199 2.165200 3.415303 10 H 3.874742 3.394698 2.158256 1.089127 2.156633 11 H 3.393356 3.879664 3.417014 2.157444 1.089328 12 H 2.159844 3.426878 3.910137 3.414624 2.165325 13 H 2.158255 3.202109 4.428151 4.826229 4.215456 14 H 3.198417 2.167335 2.931066 4.238237 4.839367 15 H 3.215724 2.166750 2.913659 4.229193 4.843786 16 H 2.161303 3.213070 4.435407 4.827434 4.211013 17 S 2.735887 2.747589 4.108253 5.108046 5.101601 18 O 4.078500 3.711578 4.917498 6.116444 6.342271 19 O 3.606437 4.045366 5.435777 6.270894 6.000365 6 7 8 9 10 6 C 0.000000 7 C 2.557474 0.000000 8 C 3.725429 2.594230 0.000000 9 H 3.909677 4.576932 2.828688 0.000000 10 H 3.414931 5.345656 4.707072 2.486133 0.000000 11 H 2.158092 4.706629 5.349858 4.312763 2.484029 12 H 1.087651 2.828910 4.580834 4.997310 4.311896 13 H 2.903823 1.113217 3.392336 5.310770 5.898829 14 H 4.429619 3.371809 1.107562 2.938316 5.023844 15 H 4.444771 3.398558 1.107213 2.904498 5.008638 16 H 2.896894 1.114465 3.412023 5.320151 5.899499 17 S 4.090735 1.812527 1.852278 4.608394 6.132433 18 O 5.464501 3.285825 2.364380 5.129640 7.056080 19 O 4.777183 2.220701 3.335866 6.037832 7.338101 11 12 13 14 15 11 H 0.000000 12 H 2.486887 0.000000 13 H 4.996429 2.899492 0.000000 14 H 5.911921 5.306034 3.934037 0.000000 15 H 5.917067 5.326794 4.322176 1.717749 0.000000 16 H 4.988565 2.884770 1.713335 4.316567 3.994346 17 S 6.122706 4.579199 2.428256 2.443862 2.447210 18 O 7.402270 6.029067 3.810902 2.535124 2.511838 19 O 6.923556 4.952644 2.400704 3.868608 3.856963 16 17 18 19 16 H 0.000000 17 S 2.424635 0.000000 18 O 3.806423 1.473298 0.000000 19 O 2.343676 1.488298 2.201808 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 0.793943 0.693829 0.014912 2 6 0 0.808775 -0.720432 0.008392 3 6 0 2.018358 -1.408264 -0.010261 4 6 0 3.217454 -0.679169 -0.019309 5 6 0 3.200807 0.716179 -0.010732 6 6 0 1.984167 1.413979 0.005559 7 6 0 -0.568932 1.266074 0.027605 8 6 0 -0.537785 -1.327966 0.023320 9 1 0 2.038497 -2.495250 -0.017793 10 1 0 4.167502 -1.211526 -0.033544 11 1 0 4.137472 1.272273 -0.018002 12 1 0 1.975855 2.501588 0.010262 13 1 0 -0.728496 1.944799 0.895431 14 1 0 -0.708087 -1.989185 0.895375 15 1 0 -0.711914 -2.021449 -0.822068 16 1 0 -0.736497 1.972818 -0.817657 17 16 0 -1.847605 -0.018375 0.006627 18 8 0 -2.886964 -1.062428 -0.010424 19 8 0 -2.784709 1.136748 -0.043944 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7290801 0.6478833 0.5268960 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 338.0935514859 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 0.000038 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) = 0.156381447024E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0005 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 0.001329428 -0.003260442 -0.000225854 2 6 -0.000611000 -0.002824419 0.000154406 3 6 0.000277115 0.000925846 0.000064498 4 6 0.000715621 0.000123110 -0.000026867 5 6 -0.000331229 0.000527846 -0.000058414 6 6 -0.000273628 0.000957132 -0.000000746 7 6 -0.002644011 0.021859943 0.002690310 8 6 -0.004096482 -0.003790365 0.000191198 9 1 0.000334404 -0.000060399 0.000035215 10 1 0.000002712 0.000067967 0.000011597 11 1 0.000119742 0.000032835 0.000024786 12 1 -0.000118757 -0.000133172 0.000010644 13 1 0.001263089 0.000011354 -0.000678090 14 1 -0.000622533 0.001070127 0.000184126 15 1 -0.000627660 0.000696633 -0.000490754 16 1 0.001443516 0.000282419 0.000595368 17 16 -0.009587155 -0.032916289 -0.005490085 18 8 0.013564539 0.015061166 0.002710086 19 8 -0.000137713 0.001368709 0.000298577 ------------------------------------------------------------------- Cartesian Forces: Max 0.032916289 RMS 0.006184403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022488029 RMS 0.003722862 Search for a local minimum. Step number 17 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 4 5 7 9 10 13 14 15 16 17 DE= -6.52D-05 DEPred=-6.45D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 1.6971D+00 2.5982D-01 Trust test= 1.01D+00 RLast= 8.66D-02 DXMaxT set to 1.01D+00 ITU= 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01600 0.01670 0.01894 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02222 0.02240 Eigenvalues --- 0.03862 0.04813 0.05276 0.05937 0.06501 Eigenvalues --- 0.07451 0.08351 0.10556 0.11576 0.11746 Eigenvalues --- 0.15571 0.15998 0.16001 0.16003 0.16159 Eigenvalues --- 0.21972 0.22233 0.22316 0.23530 0.24593 Eigenvalues --- 0.27671 0.33517 0.33654 0.33784 0.33808 Eigenvalues --- 0.35473 0.36326 0.36956 0.37232 0.37246 Eigenvalues --- 0.39518 0.41221 0.41794 0.43306 0.46582 Eigenvalues --- 0.47660 0.49677 0.52886 0.72129 0.85546 Eigenvalues --- 2.29615 RFO step: Lambda=-4.59130369D-03 EMin= 1.21565727D-07 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01254362 RMS(Int)= 0.01527085 New curvilinear step failed, DQL= 5.44D+00 SP=-6.73D-04. ITry= 1 IFail=1 DXMaxC= 6.78D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00109412 RMS(Int)= 0.01625627 SLEqS3 Cycle: 63 Max:0.383326E-01 RMS: 2170.12 Conv:0.125828E-01 New curvilinear step failed, DQL= 5.21D+00 SP=-4.10D-03. ITry= 2 IFail=1 DXMaxC= 5.40D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00101361 RMS(Int)= 0.01452272 SLEqS3 Cycle: 64 Max:0.378695E-01 RMS: 2716.85 Conv:0.157806E-01 New curvilinear step failed, DQL= 5.22D+00 SP=-1.74D-02. ITry= 3 IFail=1 DXMaxC= 5.03D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00093995 RMS(Int)= 0.01279358 SLEqS3 Cycle: 64 Max:0.329048E-01 RMS: 3315.67 Conv:0.192917E-01 New curvilinear step failed, DQL= 5.24D+00 SP=-3.88D-02. ITry= 4 IFail=1 DXMaxC= 4.74D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00087497 RMS(Int)= 0.01107134 SLEqS3 Cycle: 62 Max:0.231552E-01 RMS: 3968.81 Conv:0.231300E-01 New curvilinear step failed, DQL= 5.27D+00 SP=-7.15D-02. ITry= 5 IFail=1 DXMaxC= 4.44D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00082083 RMS(Int)= 0.00936041 New curvilinear step failed, DQL= 5.28D+00 SP=-1.04D-01. ITry= 6 IFail=1 DXMaxC= 4.31D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00077984 RMS(Int)= 0.00766915 New curvilinear step failed, DQL= 5.30D+00 SP=-1.65D-01. ITry= 7 IFail=1 DXMaxC= 4.35D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00075418 RMS(Int)= 0.00601524 New curvilinear step failed, DQL= 5.32D+00 SP=-2.55D-01. ITry= 8 IFail=1 DXMaxC= 4.39D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00074547 RMS(Int)= 0.00444216 Iteration 2 RMS(Cart)= 0.00312526 RMS(Int)= 0.00394231 SLEqS3 Cycle: 134 Max:0.852024E-02 RMS:0.199545E-02 Conv:0.192130E-03 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00394220 ITry= 9 IFail=0 DXMaxC= 1.79D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67274 -0.00307 0.00011 -0.00457 -0.00326 2.66948 R2 2.62892 0.00142 0.00028 0.00526 0.00620 2.63511 R3 2.79338 -0.00275 -0.00045 -0.01460 -0.00296 2.79041 R4 2.62974 0.00131 0.00026 0.00462 0.00158 2.63133 R5 2.79178 -0.00276 -0.00031 -0.00663 0.00270 2.79448 R6 2.65202 -0.00012 -0.00004 -0.00419 -0.00092 2.65110 R7 2.05451 0.00033 0.00011 0.00142 0.00041 2.05492 R8 2.63706 0.00035 0.00006 0.00171 0.00154 2.63861 R9 2.05815 0.00006 -0.00002 -0.00091 -0.00079 2.05736 R10 2.65061 0.00065 0.00006 -0.00185 -0.00193 2.64868 R11 2.05853 -0.00003 -0.00004 -0.00139 -0.00082 2.05771 R12 2.05536 0.00012 0.00005 -0.00006 0.00077 2.05613 R13 2.10368 -0.00130 -0.00049 -0.01720 -0.00483 2.09884 R14 2.10603 -0.00141 -0.00049 -0.01687 -0.00445 2.10159 R15 3.42518 0.01574 0.00508 0.13693 0.00000 3.42518 R16 2.09299 -0.00042 -0.00021 -0.00174 -0.00175 2.09124 R17 2.09233 -0.00012 -0.00006 0.00148 0.00074 2.09307 R18 3.50030 -0.00380 -0.00096 -0.02917 -0.00435 3.49594 R19 2.78413 -0.00141 -0.00112 -0.02046 0.00000 2.78413 R20 2.81248 -0.00075 -0.00043 -0.02474 -0.01159 2.80088 A1 2.10438 -0.00008 -0.00027 -0.00689 -0.00173 2.10265 A2 1.97883 -0.00091 0.00033 0.00739 0.00307 1.98190 A3 2.19997 0.00099 -0.00007 -0.00049 -0.00134 2.19862 A4 2.09835 0.00040 0.00001 0.00334 0.00115 2.09950 A5 1.98406 0.00056 0.00059 0.01113 -0.00241 1.98165 A6 2.20078 -0.00096 -0.00060 -0.01446 0.00126 2.20203 A7 2.07827 0.00024 0.00016 0.00181 0.00031 2.07858 A8 2.10641 -0.00018 -0.00018 -0.00279 -0.00124 2.10518 A9 2.09850 -0.00006 0.00002 0.00097 0.00093 2.09943 A10 2.10511 -0.00041 -0.00011 -0.00288 -0.00017 2.10494 A11 2.08457 0.00024 0.00010 0.00195 0.00058 2.08515 A12 2.09351 0.00017 0.00000 0.00093 -0.00041 2.09310 A13 2.10350 -0.00027 -0.00001 0.00015 -0.00014 2.10336 A14 2.09457 0.00001 -0.00009 -0.00129 -0.00078 2.09379 A15 2.08512 0.00026 0.00010 0.00114 0.00092 2.08604 A16 2.07676 0.00013 0.00021 0.00448 0.00058 2.07734 A17 2.10723 -0.00020 -0.00026 -0.00528 -0.00194 2.10528 A18 2.09919 0.00007 0.00005 0.00079 0.00137 2.10056 A19 1.95506 0.00030 0.00071 0.01945 0.00207 1.95713 A20 1.95801 -0.00073 0.00042 0.01235 0.00074 1.95875 A21 1.95627 0.00074 -0.00110 -0.02241 -0.00169 1.95457 A22 1.75490 0.00050 0.00090 0.03104 0.01381 1.76870 A23 1.91768 -0.00015 -0.00037 -0.01790 -0.00735 1.91032 A24 1.91192 -0.00073 -0.00038 -0.01823 -0.00662 1.90530 A25 1.97536 -0.00379 -0.00080 -0.02277 -0.00749 1.96787 A26 1.97491 -0.00062 -0.00058 -0.01716 -0.00746 1.96745 A27 1.93232 0.00548 0.00046 0.02044 0.00043 1.93275 A28 1.77529 0.00124 0.00065 0.01397 0.00544 1.78073 A29 1.89701 -0.00031 0.00034 0.00651 0.00649 1.90350 A30 1.90153 -0.00248 -0.00003 -0.00100 0.00357 1.90510 A31 1.57286 -0.00592 -0.00029 -0.01663 0.00059 1.57345 A32 3.14159 0.02249 0.00061 0.03710 0.00000 3.14159 A33 1.46518 0.00796 -0.00038 -0.00443 -0.00479 1.46039 A34 1.56874 -0.01514 -0.00028 -0.01812 -0.00059 1.56814 A35 1.67641 0.01330 0.00094 0.03951 0.00479 1.68120 A36 3.03804 0.00205 -0.00066 -0.02106 -0.00419 3.03384 A37 3.11522 0.00080 0.00018 0.00066 -0.00170 3.11353 D1 -0.00230 0.00025 0.00014 0.00292 -0.00043 -0.00272 D2 3.13907 -0.00049 0.00015 0.00197 -0.00011 3.13896 D3 3.13613 0.00045 0.00026 0.00439 -0.00016 3.13597 D4 -0.00569 -0.00029 0.00027 0.00344 0.00016 -0.00553 D5 0.00023 0.00000 -0.00001 -0.00060 0.00037 0.00059 D6 3.14130 0.00002 0.00003 -0.00026 0.00021 3.14151 D7 -3.13777 -0.00022 -0.00014 -0.00228 0.00005 -3.13771 D8 0.00330 -0.00020 -0.00010 -0.00195 -0.00010 0.00320 D9 2.15031 -0.00036 -0.00106 -0.03056 -0.00965 2.14065 D10 -2.17428 0.00000 0.00075 0.02708 0.00920 -2.16508 D11 -0.01467 -0.00096 -0.00027 -0.00467 -0.00024 -0.01491 D12 -0.99466 -0.00016 -0.00093 -0.02900 -0.00937 -1.00403 D13 0.96394 0.00020 0.00087 0.02863 0.00949 0.97343 D14 3.12355 -0.00075 -0.00015 -0.00311 0.00004 3.12360 D15 0.00255 -0.00034 -0.00016 -0.00307 0.00026 0.00282 D16 -3.13902 -0.00033 -0.00016 -0.00343 -0.00028 -3.13930 D17 -3.13878 0.00050 -0.00017 -0.00200 -0.00010 -3.13888 D18 0.00283 0.00051 -0.00017 -0.00236 -0.00064 0.00220 D19 -2.11191 0.00056 -0.00032 -0.00697 -0.00337 -2.11528 D20 2.16333 0.00194 -0.00022 0.00201 -0.00037 2.16296 D21 0.02292 0.00152 -0.00010 0.00040 0.00003 0.02295 D22 1.02944 -0.00023 -0.00031 -0.00798 -0.00303 1.02641 D23 -0.97851 0.00115 -0.00021 0.00101 -0.00003 -0.97854 D24 -3.11891 0.00073 -0.00009 -0.00061 0.00037 -3.11855 D25 -0.00080 0.00019 0.00005 0.00100 -0.00004 -0.00084 D26 3.14121 0.00009 0.00002 0.00068 -0.00020 3.14101 D27 3.14077 0.00018 0.00005 0.00136 0.00050 3.14127 D28 -0.00041 0.00007 0.00002 0.00103 0.00034 -0.00007 D29 -0.00127 0.00005 0.00008 0.00131 -0.00001 -0.00128 D30 -3.14146 -0.00009 -0.00006 0.00018 -0.00004 -3.14151 D31 3.13991 0.00016 0.00011 0.00163 0.00015 3.14006 D32 -0.00029 0.00002 -0.00002 0.00051 0.00012 -0.00017 D33 0.00154 -0.00015 -0.00010 -0.00149 -0.00015 0.00139 D34 -3.13953 -0.00017 -0.00014 -0.00182 0.00001 -3.13953 D35 -3.14144 0.00000 0.00003 -0.00037 -0.00012 -3.14156 D36 0.00067 -0.00003 -0.00001 -0.00071 0.00004 0.00071 D37 0.02300 0.00144 0.00017 0.00372 0.00022 0.02322 D38 -2.75804 0.00059 -0.09981 0.06191 -0.08774 -2.84578 D39 -3.09222 0.00064 -0.00001 0.00306 0.00192 -3.09031 D40 -2.16269 0.00063 0.00032 0.00819 0.00424 -2.15845 D41 1.33946 -0.00023 -0.09966 0.06638 -0.08373 1.25573 D42 1.00527 -0.00017 0.00014 0.00753 0.00593 1.01121 D43 2.20821 0.00049 -0.00036 -0.01002 -0.00493 2.20328 D44 -0.57283 -0.00036 -0.10034 0.04817 -0.09290 -0.66573 D45 -0.90701 -0.00031 -0.00054 -0.01068 -0.00324 -0.91025 D46 -0.02580 -0.00162 -0.00003 -0.00216 -0.00016 -0.02596 D47 3.11579 0.00632 0.00021 0.01094 -0.00016 3.11563 D48 2.15414 -0.00292 -0.00050 -0.01261 -0.00482 2.14932 D49 -0.98745 0.00502 -0.00025 0.00049 -0.00482 -0.99227 D50 -2.20834 -0.00283 0.00042 0.00634 0.00651 -2.20184 D51 0.93325 0.00511 0.00066 0.01944 0.00651 0.93976 Item Value Threshold Converged? Maximum Force 0.022488 0.000450 NO RMS Force 0.003723 0.000300 NO Maximum Displacement 0.017905 0.001800 NO RMS Displacement 0.003317 0.001200 NO Predicted change in Energy=-1.400001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.577650 -0.461270 -0.006112 2 6 0 -3.165048 -0.468500 -0.011065 3 6 0 -2.456518 0.730185 -0.006388 4 6 0 -3.164706 1.941145 0.006737 5 6 0 -4.560961 1.948041 0.014014 6 6 0 -5.278620 0.744111 0.006777 7 6 0 -5.174716 -1.811731 -0.019692 8 6 0 -2.581412 -1.827188 -0.021307 9 1 0 -1.369120 0.730806 -0.012313 10 1 0 -2.616888 2.881978 0.011012 11 1 0 -5.100125 2.894025 0.024113 12 1 0 -6.366638 0.752543 0.010535 13 1 0 -5.848595 -1.980103 0.846971 14 1 0 -1.923777 -2.017035 0.848244 15 1 0 -1.891549 -1.990161 -0.872375 16 1 0 -5.874954 -1.953583 -0.871947 17 16 0 -3.912235 -3.111508 -0.064152 18 8 0 -2.886038 -4.168021 -0.100291 19 8 0 -5.082603 -4.018115 -0.135662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412629 0.000000 3 C 2.432851 1.392438 0.000000 4 C 2.787145 2.409711 1.402899 0.000000 5 C 2.409453 2.790855 2.431516 1.396291 0.000000 6 C 1.394442 2.436787 2.822167 2.429306 1.401619 7 C 1.476624 2.417252 3.721574 4.257338 3.809688 8 C 2.418869 1.478773 2.560464 3.813313 4.262888 9 H 3.422827 2.159559 1.087414 2.165505 3.416167 10 H 3.875847 3.395095 2.157831 1.088709 2.156772 11 H 3.395865 3.879734 3.416400 2.157343 1.088892 12 H 2.161966 3.426600 3.910220 3.415430 2.165571 13 H 2.156364 3.197279 4.424937 4.825500 4.216887 14 H 3.192706 2.162666 2.925992 4.232639 4.834512 15 H 3.209838 2.163124 2.910224 4.224800 4.839513 16 H 2.158625 3.207830 4.431422 4.825602 4.211196 17 S 2.733113 2.747107 4.108656 5.108144 5.101568 18 O 4.075589 3.711100 4.917899 6.116456 6.342291 19 O 3.594845 4.036373 5.427650 6.261900 5.990788 6 7 8 9 10 6 C 0.000000 7 C 2.558090 0.000000 8 C 3.726567 2.593351 0.000000 9 H 3.909569 4.576801 2.830736 0.000000 10 H 3.413988 5.345496 4.709411 2.486968 0.000000 11 H 2.157380 4.706551 5.351246 4.312915 2.483301 12 H 1.088057 2.827913 4.580825 4.997617 4.312206 13 H 2.907257 1.110661 3.384047 5.305949 5.897677 14 H 4.425717 3.371063 1.106637 2.932377 5.018136 15 H 4.440879 3.396777 1.107604 2.901086 5.004420 16 H 2.899193 1.112112 3.403965 5.314833 5.897224 17 S 4.091190 1.812527 1.849974 4.607982 6.132328 18 O 5.464884 3.285825 2.361893 5.129064 7.056013 19 O 4.768387 2.211349 3.327040 6.029712 7.328885 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 4.999443 2.904367 0.000000 14 H 5.906513 5.302012 3.924992 0.000000 15 H 5.912184 5.322441 4.314448 1.721130 0.000000 16 H 4.990248 2.888536 1.719324 4.309859 3.983573 17 S 6.122524 4.578270 2.420684 2.446283 2.448228 18 O 7.402037 6.028168 3.802766 2.540159 2.515592 19 O 6.914009 4.942600 2.388682 3.866597 3.852035 16 17 18 19 16 H 0.000000 17 S 2.417765 0.000000 18 O 3.799054 1.473298 0.000000 19 O 2.330715 1.482164 2.201958 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 0.791083 0.692253 0.015210 2 6 0 0.807550 -0.720265 0.008583 3 6 0 2.017867 -1.408485 -0.010605 4 6 0 3.216758 -0.679991 -0.019763 5 6 0 3.200277 0.716174 -0.010826 6 6 0 1.984513 1.413437 0.005914 7 6 0 -0.569254 1.266474 0.028261 8 6 0 -0.541063 -1.326719 0.023612 9 1 0 2.036687 -2.495712 -0.017938 10 1 0 4.166592 -1.211870 -0.034210 11 1 0 4.137066 1.271203 -0.018153 12 1 0 1.974691 2.501438 0.010907 13 1 0 -0.732308 1.936585 0.898854 14 1 0 -0.703105 -1.988297 0.895793 15 1 0 -0.708678 -2.018414 -0.825064 16 1 0 -0.739189 1.965040 -0.820221 17 16 0 -1.848199 -0.017701 0.007079 18 8 0 -2.887778 -1.061533 -0.010139 19 8 0 -2.775592 1.137280 -0.045554 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7309328 0.6485515 0.5274288 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 338.2180022908 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000008 0.000170 Ang= -0.02 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) = 0.155947653741E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0005 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 -0.000348798 0.000541392 -0.000092905 2 6 -0.000327808 -0.003210597 0.000083569 3 6 0.000243508 0.000834546 0.000109992 4 6 0.000755642 -0.000359196 -0.000024268 5 6 -0.000142669 0.000210561 -0.000063275 6 6 0.000488266 -0.001064266 -0.000042156 7 6 -0.001082416 0.022328604 0.002736890 8 6 -0.003806393 -0.001459529 -0.000275576 9 1 0.000210802 -0.000000135 0.000017314 10 1 0.000104148 0.000229011 0.000006027 11 1 -0.000010895 0.000218266 0.000027587 12 1 0.000170757 -0.000146608 0.000012692 13 1 -0.000134288 0.000323873 -0.000151720 14 1 -0.000345669 0.000297255 0.000281681 15 1 -0.000605730 0.000132939 -0.000148375 16 1 0.000075709 0.000535534 0.000170530 17 16 -0.005607060 -0.030743510 -0.005466424 18 8 0.013418142 0.014403954 0.002797764 19 8 -0.003055246 -0.003072094 0.000020653 ------------------------------------------------------------------- Cartesian Forces: Max 0.030743510 RMS 0.005863436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023607509 RMS 0.003936935 Search for a local minimum. Step number 18 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 4 5 7 9 10 13 14 15 16 17 18 DE= -4.34D-05 DEPred=-1.40D-05 R= 3.10D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.6971D+00 4.7253D-01 Trust test= 3.10D+00 RLast= 1.58D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01599 0.01670 0.01892 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02222 0.02240 Eigenvalues --- 0.03825 0.04359 0.05127 0.05291 0.06491 Eigenvalues --- 0.07237 0.08658 0.10445 0.11545 0.11724 Eigenvalues --- 0.15643 0.15999 0.16004 0.16026 0.17013 Eigenvalues --- 0.21974 0.22284 0.22570 0.24378 0.24807 Eigenvalues --- 0.27526 0.33489 0.33619 0.33662 0.33808 Eigenvalues --- 0.34691 0.35508 0.37119 0.37234 0.38104 Eigenvalues --- 0.38678 0.40876 0.41873 0.42116 0.45744 Eigenvalues --- 0.48221 0.50231 0.52847 0.61845 0.81142 Eigenvalues --- 1.25948 RFO step: Lambda=-4.28233446D-03 EMin= 1.16814241D-07 Quartic linear search produced a step of -0.25168. SLEqS3 Cycle: 66 Max:0.443721E-01 RMS: 3729.86 Conv:0.219481E-01 New curvilinear step failed, DQL= 5.06D+00 SP=-3.18D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 85 Max:0.270839E-01 RMS: 1796.97 Conv:0.105741E-01 New curvilinear step failed, DQL= 5.43D+00 SP=-7.42D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 96 Max:0.353580E-01 RMS:0.724540E-02 Conv:0.799829E-03 Iteration 1 RMS(Cart)= 0.00127648 RMS(Int)= 0.51712321 Iteration 2 RMS(Cart)= 0.01266050 RMS(Int)= 0.49194301 Iteration 3 RMS(Cart)= 0.00282886 RMS(Int)= 0.48765615 Iteration 4 RMS(Cart)= 0.00028655 RMS(Int)= 0.45451449 Iteration 5 RMS(Cart)= 0.00024888 RMS(Int)= 0.42828273 Iteration 6 RMS(Cart)= 0.00013892 RMS(Int)= 0.41769379 Iteration 7 RMS(Cart)= 0.00006147 RMS(Int)= 0.41362317 Iteration 8 RMS(Cart)= 0.00004822 RMS(Int)= 0.41047295 Iteration 9 RMS(Cart)= 0.00004347 RMS(Int)= 0.40762764 Iteration 10 RMS(Cart)= 0.00004109 RMS(Int)= 0.40491892 Iteration 11 RMS(Cart)= 0.00003969 RMS(Int)= 0.40227531 Iteration 12 RMS(Cart)= 0.00003877 RMS(Int)= 0.39965508 Iteration 13 RMS(Cart)= 0.00003817 RMS(Int)= 0.39702573 Iteration 14 RMS(Cart)= 0.00003779 RMS(Int)= 0.39435247 Iteration 15 RMS(Cart)= 0.00003759 RMS(Int)= 0.39158513 Iteration 16 RMS(Cart)= 0.00003758 RMS(Int)= 0.38862737 Iteration 17 RMS(Cart)= 0.00003788 RMS(Int)= 0.38521449 Iteration 18 RMS(Cart)= 0.00004018 RMS(Int)= 0.37950673 Iteration 19 RMS(Cart)= 0.00001864 RMS(Int)= 0.37632615 Iteration 20 RMS(Cart)= 0.00000618 RMS(Int)= 0.37291094 Iteration 21 RMS(Cart)= 0.00015917 RMS(Int)= 0.36883649 Iteration 22 RMS(Cart)= 0.00001106 RMS(Int)= 0.36579081 New curvilinear step failed, DQL= 5.31D+00 SP=-9.98D-01. ITry= 3 IFail=1 DXMaxC= 7.19D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 87 Max:0.208809E-01 RMS: 2068.81 Conv:0.121738E-01 New curvilinear step failed, DQL= 5.43D+00 SP=-5.59D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 63 Max:0.246322E-01 RMS: 4001.71 Conv:0.235477E-01 Iteration 1 RMS(Cart)= 0.00097787 RMS(Int)= 0.51759137 Iteration 2 RMS(Cart)= 0.00945370 RMS(Int)= 0.49497102 Iteration 3 RMS(Cart)= 0.00211519 RMS(Int)= 0.49125048 Iteration 4 RMS(Cart)= 0.00023101 RMS(Int)= 0.45799694 Iteration 5 RMS(Cart)= 0.00018751 RMS(Int)= 0.43043861 Iteration 6 RMS(Cart)= 0.00012021 RMS(Int)= 0.41749048 Iteration 7 RMS(Cart)= 0.00004879 RMS(Int)= 0.41310532 Iteration 8 RMS(Cart)= 0.00003662 RMS(Int)= 0.40987849 Iteration 9 RMS(Cart)= 0.00003262 RMS(Int)= 0.40700112 Iteration 10 RMS(Cart)= 0.00003068 RMS(Int)= 0.40427684 Iteration 11 RMS(Cart)= 0.00002955 RMS(Int)= 0.40162592 Iteration 12 RMS(Cart)= 0.00002883 RMS(Int)= 0.39900401 Iteration 13 RMS(Cart)= 0.00002835 RMS(Int)= 0.39637802 Iteration 14 RMS(Cart)= 0.00002805 RMS(Int)= 0.39371424 Iteration 15 RMS(Cart)= 0.00002788 RMS(Int)= 0.39096604 Iteration 16 RMS(Cart)= 0.00002801 RMS(Int)= 0.38804266 Iteration 17 RMS(Cart)= 0.00002796 RMS(Int)= 0.38473704 Iteration 18 RMS(Cart)= 0.00003329 RMS(Int)= 0.37870927 Iteration 19 RMS(Cart)= 0.00001580 RMS(Int)= 0.37563774 Iteration 20 RMS(Cart)= 0.00000523 RMS(Int)= 0.37220843 Iteration 21 RMS(Cart)= 0.00000313 RMS(Int)= 0.36902290 Iteration 22 RMS(Cart)= 0.00015459 RMS(Int)= 0.36581613 New curvilinear step failed, DQL= 5.07D+00 SP=-9.98D-01. ITry= 5 IFail=1 DXMaxC= 5.40D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00068055 RMS(Int)= 0.51847153 Iteration 2 RMS(Cart)= 0.00805865 RMS(Int)= 0.49723182 Iteration 3 RMS(Cart)= 0.00139773 RMS(Int)= 0.49331178 Iteration 4 RMS(Cart)= 0.00047257 RMS(Int)= 0.46223460 Iteration 5 RMS(Cart)= 0.00015088 RMS(Int)= 0.43306066 Iteration 6 RMS(Cart)= 0.00011164 RMS(Int)= 0.41798657 Iteration 7 RMS(Cart)= 0.00004299 RMS(Int)= 0.41333432 Iteration 8 RMS(Cart)= 0.00003114 RMS(Int)= 0.41004440 Iteration 9 RMS(Cart)= 0.00002747 RMS(Int)= 0.40714310 Iteration 10 RMS(Cart)= 0.00002569 RMS(Int)= 0.40440508 Iteration 11 RMS(Cart)= 0.00002472 RMS(Int)= 0.40174854 Iteration 12 RMS(Cart)= 0.00002408 RMS(Int)= 0.39912507 Iteration 13 RMS(Cart)= 0.00002367 RMS(Int)= 0.39650095 Iteration 14 RMS(Cart)= 0.00002340 RMS(Int)= 0.39384300 Iteration 15 RMS(Cart)= 0.00002326 RMS(Int)= 0.39110664 Iteration 16 RMS(Cart)= 0.00002340 RMS(Int)= 0.38820597 Iteration 17 RMS(Cart)= 0.00003053 RMS(Int)= 0.38436203 Iteration 18 RMS(Cart)= 0.00002134 RMS(Int)= 0.37954409 Iteration 19 RMS(Cart)= 0.00003931 RMS(Int)= 0.37621605 Iteration 20 RMS(Cart)= 0.00000493 RMS(Int)= 0.37280799 Iteration 21 RMS(Cart)= 0.00004819 RMS(Int)= 0.36746628 New curvilinear step failed, DQL= 5.44D+00 SP=-1.00D+00. ITry= 6 IFail=1 DXMaxC= 4.52D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00476875 RMS(Int)= 0.00495317 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00495315 ITry= 7 IFail=0 DXMaxC= 1.94D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66948 -0.00274 0.00082 -0.00687 -0.00513 2.66436 R2 2.63511 -0.00093 -0.00156 0.00277 -0.00025 2.63486 R3 2.79041 -0.00179 0.00075 -0.00001 0.00124 2.79165 R4 2.63133 0.00095 -0.00040 0.00609 0.00204 2.63336 R5 2.79448 -0.00300 -0.00068 0.00111 -0.00142 2.79305 R6 2.65110 -0.00054 0.00023 -0.00183 0.00014 2.65124 R7 2.05492 0.00021 -0.00010 0.00219 -0.00023 2.05468 R8 2.63861 0.00032 -0.00039 0.00251 0.00049 2.63910 R9 2.05736 0.00025 0.00020 0.00042 0.00040 2.05776 R10 2.64868 0.00061 0.00049 0.00275 0.00050 2.64917 R11 2.05771 0.00020 0.00021 0.00002 0.00113 2.05884 R12 2.05613 -0.00017 -0.00019 -0.00018 0.00070 2.05683 R13 2.09884 -0.00009 0.00122 -0.01219 -0.00323 2.09561 R14 2.10159 -0.00025 0.00112 -0.01112 -0.00311 2.09847 R15 3.42518 0.01836 0.00000 0.11342 0.00001 3.42519 R16 2.09124 -0.00004 0.00044 0.00438 0.00167 2.09292 R17 2.09307 -0.00028 -0.00019 0.00754 0.00207 2.09514 R18 3.49594 -0.00290 0.00110 -0.05774 -0.02122 3.47472 R19 2.78413 -0.00105 0.00000 -0.00353 0.00001 2.78414 R20 2.80088 0.00429 0.00292 -0.00175 0.00261 2.80350 A1 2.10265 0.00032 0.00043 -0.00719 -0.00157 2.10108 A2 1.98190 -0.00143 -0.00077 -0.00011 -0.00123 1.98068 A3 2.19862 0.00111 0.00034 0.00730 0.00280 2.20142 A4 2.09950 0.00030 -0.00029 0.00624 0.00248 2.10198 A5 1.98165 0.00096 0.00061 0.00221 -0.00411 1.97754 A6 2.20203 -0.00126 -0.00032 -0.00846 0.00164 2.20367 A7 2.07858 0.00001 -0.00008 0.00010 -0.00062 2.07796 A8 2.10518 -0.00001 0.00031 -0.00057 0.00009 2.10527 A9 2.09943 -0.00001 -0.00023 0.00047 0.00053 2.09996 A10 2.10494 -0.00051 0.00004 -0.00394 -0.00166 2.10327 A11 2.08515 0.00028 -0.00015 0.00283 0.00136 2.08650 A12 2.09310 0.00023 0.00010 0.00111 0.00031 2.09341 A13 2.10336 -0.00023 0.00004 0.00064 0.00036 2.10371 A14 2.09379 0.00001 0.00020 -0.00244 -0.00091 2.09288 A15 2.08604 0.00022 -0.00023 0.00180 0.00056 2.08660 A16 2.07734 0.00010 -0.00015 0.00416 0.00103 2.07837 A17 2.10528 -0.00020 0.00049 -0.00541 -0.00083 2.10445 A18 2.10056 0.00010 -0.00034 0.00125 -0.00020 2.10036 A19 1.95713 -0.00020 -0.00052 0.00770 0.00089 1.95803 A20 1.95875 -0.00098 -0.00019 0.00171 -0.00082 1.95793 A21 1.95457 0.00103 0.00043 -0.01681 -0.00088 1.95369 A22 1.76870 0.00008 -0.00347 0.03778 0.01205 1.78075 A23 1.91032 0.00024 0.00185 -0.01244 -0.00507 1.90526 A24 1.90530 -0.00027 0.00167 -0.01386 -0.00544 1.89986 A25 1.96787 -0.00320 0.00188 -0.03343 -0.00965 1.95823 A26 1.96745 -0.00069 0.00188 -0.02666 -0.00835 1.95910 A27 1.93275 0.00621 -0.00011 0.03069 0.00775 1.94050 A28 1.78073 0.00107 -0.00137 0.01810 0.00538 1.78610 A29 1.90350 -0.00115 -0.00163 0.00989 0.00357 1.90707 A30 1.90510 -0.00285 -0.00090 0.00104 0.00135 1.90645 A31 1.57345 -0.00681 -0.00015 -0.01606 -0.00153 1.57192 A32 3.14159 0.02361 0.00000 0.03562 0.00000 3.14159 A33 1.46039 0.01042 0.00120 -0.00282 -0.00657 1.45382 A34 1.56814 -0.01593 0.00015 -0.01825 0.00153 1.56968 A35 1.68120 0.01249 -0.00120 0.03739 0.00657 1.68777 A36 3.03384 0.00361 0.00106 -0.01888 -0.00810 3.02574 A37 3.11353 0.00068 0.00043 -0.00043 0.00022 3.11374 D1 -0.00272 0.00023 0.00011 0.00385 0.00141 -0.00132 D2 3.13896 -0.00037 0.00003 0.00168 0.00083 3.13979 D3 3.13597 0.00040 0.00004 0.00609 0.00200 3.13797 D4 -0.00553 -0.00021 -0.00004 0.00392 0.00142 -0.00411 D5 0.00059 -0.00001 -0.00009 -0.00087 -0.00065 -0.00005 D6 3.14151 0.00002 -0.00005 -0.00022 0.00007 3.14158 D7 -3.13771 -0.00020 -0.00001 -0.00339 -0.00132 -3.13903 D8 0.00320 -0.00017 0.00003 -0.00274 -0.00060 0.00260 D9 2.14065 0.00017 0.00243 -0.02799 -0.00806 2.13259 D10 -2.16508 -0.00047 -0.00232 0.02487 0.00701 -2.15806 D11 -0.01491 -0.00078 0.00006 -0.00472 -0.00140 -0.01631 D12 -1.00403 0.00035 0.00236 -0.02563 -0.00743 -1.01146 D13 0.97343 -0.00029 -0.00239 0.02723 0.00764 0.98107 D14 3.12360 -0.00060 -0.00001 -0.00237 -0.00077 3.12282 D15 0.00282 -0.00030 -0.00007 -0.00408 -0.00120 0.00161 D16 -3.13930 -0.00027 0.00007 -0.00388 -0.00137 -3.14066 D17 -3.13888 0.00038 0.00002 -0.00162 -0.00054 -3.13942 D18 0.00220 0.00042 0.00016 -0.00142 -0.00071 0.00149 D19 -2.11528 0.00044 0.00085 -0.01170 -0.00402 -2.11930 D20 2.16296 0.00163 0.00009 0.00480 0.00083 2.16379 D21 0.02295 0.00123 -0.00001 -0.00012 -0.00061 0.02234 D22 1.02641 -0.00021 0.00076 -0.01401 -0.00464 1.02177 D23 -0.97854 0.00099 0.00001 0.00248 0.00021 -0.97832 D24 -3.11855 0.00059 -0.00009 -0.00244 -0.00123 -3.11978 D25 -0.00084 0.00016 0.00001 0.00145 0.00027 -0.00057 D26 3.14101 0.00008 0.00005 0.00149 0.00063 -3.14155 D27 3.14127 0.00013 -0.00012 0.00125 0.00044 -3.14148 D28 -0.00007 0.00005 -0.00009 0.00129 0.00079 0.00072 D29 -0.00128 0.00005 0.00000 0.00152 0.00048 -0.00080 D30 -3.14151 -0.00008 0.00001 0.00046 0.00034 -3.14116 D31 3.14006 0.00013 -0.00004 0.00147 0.00013 3.14018 D32 -0.00017 0.00001 -0.00003 0.00042 -0.00001 -0.00018 D33 0.00139 -0.00012 0.00004 -0.00178 -0.00029 0.00110 D34 -3.13953 -0.00015 0.00000 -0.00243 -0.00100 -3.14053 D35 -3.14156 0.00000 0.00003 -0.00073 -0.00015 3.14147 D36 0.00071 -0.00003 -0.00001 -0.00137 -0.00087 -0.00016 D37 0.02322 0.00114 -0.00006 0.00357 0.00084 0.02406 D38 -2.84578 0.00046 0.02208 -0.02462 0.01222 -2.83356 D39 -3.09031 0.00046 -0.00048 0.00400 0.00062 -3.08968 D40 -2.15845 0.00049 -0.00107 0.01482 0.00404 -2.15441 D41 1.25573 -0.00019 0.02107 -0.01337 0.01543 1.27116 D42 1.01121 -0.00019 -0.00149 0.01525 0.00383 1.01504 D43 2.20328 0.00041 0.00124 -0.01627 -0.00481 2.19847 D44 -0.66573 -0.00027 0.02338 -0.04446 0.00657 -0.65915 D45 -0.91025 -0.00027 0.00081 -0.01584 -0.00502 -0.91527 D46 -0.02596 -0.00129 0.00004 -0.00188 -0.00019 -0.02616 D47 3.11563 0.00507 0.00004 0.00771 -0.00019 3.11544 D48 2.14932 -0.00192 0.00121 -0.01644 -0.00463 2.14469 D49 -0.99227 0.00444 0.00121 -0.00685 -0.00463 -0.99690 D50 -2.20184 -0.00267 -0.00164 0.01023 0.00417 -2.19767 D51 0.93976 0.00369 -0.00164 0.01983 0.00417 0.94392 Item Value Threshold Converged? Maximum Force 0.023608 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.019392 0.001800 NO RMS Displacement 0.004769 0.001200 NO Predicted change in Energy=-1.035612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578575 -0.461921 -0.006505 2 6 0 -3.168684 -0.469057 -0.011326 3 6 0 -2.456700 0.728829 -0.005432 4 6 0 -3.162753 1.941126 0.007339 5 6 0 -4.559271 1.948216 0.013374 6 6 0 -5.277652 0.744411 0.005807 7 6 0 -5.174166 -1.813760 -0.018764 8 6 0 -2.590861 -1.829404 -0.022046 9 1 0 -1.369420 0.726910 -0.009993 10 1 0 -2.614415 2.881898 0.011980 11 1 0 -5.097746 2.895285 0.022887 12 1 0 -6.366032 0.753589 0.009545 13 1 0 -5.840653 -1.985633 0.850734 14 1 0 -1.932195 -2.011124 0.849587 15 1 0 -1.901811 -1.986071 -0.876376 16 1 0 -5.867472 -1.958690 -0.874016 17 16 0 -3.908900 -3.110801 -0.064132 18 8 0 -2.880440 -4.165091 -0.101009 19 8 0 -5.084409 -4.013094 -0.134555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409917 0.000000 3 C 2.433154 1.393516 0.000000 4 C 2.789154 2.410262 1.402974 0.000000 5 C 2.410296 2.788825 2.430650 1.396549 0.000000 6 C 1.394309 2.433216 2.821017 2.430005 1.401882 7 C 1.477278 2.414589 3.721500 4.259770 3.812033 8 C 2.412729 1.478019 2.561803 3.813767 4.259848 9 H 3.422281 2.160484 1.087292 2.165794 3.415741 10 H 3.878065 3.396565 2.158908 1.088920 2.157366 11 H 3.397239 3.878305 3.416059 2.157513 1.089489 12 H 2.161648 3.423204 3.909439 3.416321 2.165995 13 H 2.156247 3.191014 4.421817 4.827204 4.221170 14 H 3.183748 2.155934 2.917792 4.224208 4.824640 15 H 3.200747 2.157455 2.904674 4.218270 4.830359 16 H 2.157348 3.201046 4.428382 4.827096 4.214590 17 S 2.732829 2.743998 4.105496 5.107232 5.101240 18 O 4.075054 3.708341 4.913160 6.113700 6.340668 19 O 3.589303 4.030557 5.422856 6.258245 5.986223 6 7 8 9 10 6 C 0.000000 7 C 2.560382 0.000000 8 C 3.720772 2.583355 0.000000 9 H 3.908303 4.575061 2.833162 0.000000 10 H 3.414926 5.348129 4.711484 2.488869 0.000000 11 H 2.158452 4.709850 5.348755 4.313160 2.483391 12 H 1.088425 2.830658 4.574360 4.996722 4.313275 13 H 2.912733 1.108951 3.368576 5.300063 5.899575 14 H 4.415543 3.362048 1.107523 2.924453 5.010856 15 H 4.430585 3.387256 1.108699 2.897297 4.999411 16 H 2.903228 1.110465 3.388030 5.309563 5.899039 17 S 4.091581 1.812532 1.838744 4.602165 6.131389 18 O 5.464545 3.285833 2.354893 5.120853 7.052913 19 O 4.763497 2.204208 3.316465 6.023645 7.325521 11 12 13 14 15 11 H 0.000000 12 H 2.489095 0.000000 13 H 5.006057 2.913238 0.000000 14 H 5.897203 5.292279 3.908542 0.000000 15 H 5.903416 5.312237 4.300859 1.726412 0.000000 16 H 4.995798 2.895807 1.725169 4.296506 3.965756 17 S 6.123235 4.580004 2.415503 2.439577 2.439911 18 O 7.401399 6.029509 3.797199 2.538183 2.511381 19 O 6.910186 4.938075 2.377667 3.861719 3.845524 16 17 18 19 16 H 0.000000 17 S 2.412317 0.000000 18 O 3.793165 1.473302 0.000000 19 O 2.319604 1.483547 2.209459 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 0.790212 0.693289 0.014825 2 6 0 0.806322 -0.716521 0.008382 3 6 0 2.015721 -1.408561 -0.009530 4 6 0 3.216188 -0.682527 -0.019073 5 6 0 3.200276 0.713911 -0.011432 6 6 0 1.984822 1.412250 0.004929 7 6 0 -0.571288 1.266406 0.029173 8 6 0 -0.544231 -1.316799 0.022968 9 1 0 2.031711 -2.495719 -0.015410 10 1 0 4.165823 -1.215203 -0.033115 11 1 0 4.138312 1.267998 -0.019367 12 1 0 1.976054 2.500629 0.009848 13 1 0 -0.737486 1.929144 0.902631 14 1 0 -0.698301 -1.979198 0.897095 15 1 0 -0.705803 -2.007556 -0.829068 16 1 0 -0.744024 1.958011 -0.822284 17 16 0 -1.847840 -0.020138 0.007048 18 8 0 -2.885475 -1.065895 -0.010936 19 8 0 -2.770648 1.140321 -0.044634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7347844 0.6492071 0.5280254 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 338.3601825842 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000003 0.000084 Ang= -0.01 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) = 0.155647208126E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0005 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 -0.002313054 0.000769744 0.000009563 2 6 0.001087537 -0.001792246 0.000070942 3 6 -0.000171600 0.000612399 0.000090040 4 6 0.000870013 -0.000883023 -0.000057685 5 6 -0.000529440 0.000096520 -0.000074068 6 6 -0.000085853 -0.000263265 0.000024995 7 6 -0.000220268 0.023594740 0.002587130 8 6 -0.000061883 0.000271704 -0.000272119 9 1 0.000190761 -0.000014184 -0.000006336 10 1 0.000056857 0.000039416 0.000021418 11 1 0.000063579 -0.000105410 0.000027659 12 1 0.000308242 -0.000098861 -0.000006368 13 1 -0.001111761 0.000583378 0.000043150 14 1 0.000063944 -0.000220633 -0.000022719 15 1 -0.000197367 -0.000216915 0.000229825 16 1 -0.000990414 0.000735877 0.000028147 17 16 -0.008471428 -0.032310030 -0.005408135 18 8 0.011832828 0.013478383 0.002700795 19 8 -0.000320693 -0.004277591 0.000013766 ------------------------------------------------------------------- Cartesian Forces: Max 0.032310030 RMS 0.006029253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022541728 RMS 0.003885298 Search for a local minimum. Step number 19 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 4 5 7 9 10 13 14 15 16 17 18 19 DE= -3.00D-05 DEPred=-1.04D-05 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 1.6971D+00 1.3652D-01 Trust test= 2.90D+00 RLast= 4.55D-02 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01599 0.01669 0.01893 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02222 0.02240 Eigenvalues --- 0.03840 0.04560 0.05272 0.05443 0.06494 Eigenvalues --- 0.07424 0.08612 0.10578 0.11583 0.11718 Eigenvalues --- 0.15768 0.15979 0.16000 0.16027 0.17233 Eigenvalues --- 0.21978 0.22148 0.22653 0.23059 0.24462 Eigenvalues --- 0.27360 0.32887 0.33619 0.33666 0.33755 Eigenvalues --- 0.34110 0.35358 0.37029 0.37235 0.37375 Eigenvalues --- 0.38374 0.39760 0.41820 0.42113 0.45772 Eigenvalues --- 0.47696 0.49017 0.52859 0.59366 0.70327 Eigenvalues --- 1.11935 RFO step: Lambda=-3.50716787D-03 EMin= 1.18255656D-07 Quartic linear search produced a step of -0.35586. Iteration 1 RMS(Cart)= 0.00028237 RMS(Int)= 0.01072324 SLEqS3 Cycle: 84 Max:0.221073E-01 RMS: 1292.34 Conv:0.764122E-02 Iteration 2 RMS(Cart)= 0.00000349 RMS(Int)= 0.52343825 Iteration 3 RMS(Cart)= 0.01363733 RMS(Int)= 0.52019330 Iteration 4 RMS(Cart)= 0.01249978 RMS(Int)= 0.51065549 Iteration 5 RMS(Cart)= 0.00907810 RMS(Int)= 0.47752404 Iteration 6 RMS(Cart)= 0.00225180 RMS(Int)= 0.44790404 Iteration 7 RMS(Cart)= 0.00063819 RMS(Int)= 0.42806056 Iteration 8 RMS(Cart)= 0.00017561 RMS(Int)= 0.42125896 Iteration 9 RMS(Cart)= 0.00009175 RMS(Int)= 0.41755775 Iteration 10 RMS(Cart)= 0.00007257 RMS(Int)= 0.41450283 Iteration 11 RMS(Cart)= 0.00006402 RMS(Int)= 0.41169459 Iteration 12 RMS(Cart)= 0.00005897 RMS(Int)= 0.40900278 Iteration 13 RMS(Cart)= 0.00005552 RMS(Int)= 0.40636661 Iteration 14 RMS(Cart)= 0.00005296 RMS(Int)= 0.40374835 Iteration 15 RMS(Cart)= 0.00005099 RMS(Int)= 0.40111670 Iteration 16 RMS(Cart)= 0.00004944 RMS(Int)= 0.39843655 Iteration 17 RMS(Cart)= 0.00004824 RMS(Int)= 0.39565532 Iteration 18 RMS(Cart)= 0.00004737 RMS(Int)= 0.39266872 Iteration 19 RMS(Cart)= 0.00004687 RMS(Int)= 0.38918075 Iteration 20 RMS(Cart)= 0.00004723 RMS(Int)= 0.38328570 Iteration 21 RMS(Cart)= 0.00004962 RMS(Int)= 0.13809063 Iteration 22 RMS(Cart)= 0.00031118 RMS(Int)= 0.38544304 Iteration 23 RMS(Cart)= 0.00006393 RMS(Int)= 0.38262409 Iteration 24 RMS(Cart)= 0.00006239 RMS(Int)= 0.37958364 Iteration 25 RMS(Cart)= 0.00006117 RMS(Int)= 0.37599800 Iteration 26 RMS(Cart)= 0.00006067 RMS(Int)= 0.36956336 Iteration 27 RMS(Cart)= 0.00006333 RMS(Int)= 0.15224334 Iteration 28 RMS(Cart)= 0.00028288 RMS(Int)= 0.37116198 Iteration 29 RMS(Cart)= 0.00007663 RMS(Int)= 0.36799862 Iteration 30 RMS(Cart)= 0.00007450 RMS(Int)= 0.36405921 Iteration 31 RMS(Cart)= 0.00007344 RMS(Int)= 0.35158490 Iteration 32 RMS(Cart)= 0.00008167 RMS(Int)= 0.17163478 Iteration 33 RMS(Cart)= 0.00024741 RMS(Int)= 0.35124171 Iteration 34 RMS(Cart)= 0.00009352 RMS(Int)= 0.34660891 Iteration 35 RMS(Cart)= 0.00009172 RMS(Int)= 0.16273174 Iteration 36 RMS(Cart)= 0.00025991 RMS(Int)= 0.36086068 Iteration 37 RMS(Cart)= 0.00008830 RMS(Int)= 0.35747541 Iteration 38 RMS(Cart)= 0.00008556 RMS(Int)= 0.35263379 Iteration 39 RMS(Cart)= 0.00008463 RMS(Int)= 0.16274086 Iteration 40 RMS(Cart)= 0.00025975 RMS(Int)= 0.36080151 Iteration 41 RMS(Cart)= 0.00008824 RMS(Int)= 0.35738148 Iteration 42 RMS(Cart)= 0.00008556 RMS(Int)= 0.35235198 Iteration 43 RMS(Cart)= 0.00008483 RMS(Int)= 0.16520739 Iteration 44 RMS(Cart)= 0.00025488 RMS(Int)= 0.35828583 Iteration 45 RMS(Cart)= 0.00009055 RMS(Int)= 0.35473478 Iteration 46 RMS(Cart)= 0.00008782 RMS(Int)= 0.34886687 Iteration 47 RMS(Cart)= 0.00008782 RMS(Int)= 0.17201405 Iteration 48 RMS(Cart)= 0.00024296 RMS(Int)= 0.35128169 Iteration 49 RMS(Cart)= 0.00009628 RMS(Int)= 0.34718692 Iteration 50 RMS(Cart)= 0.00009372 RMS(Int)= 0.32782127 Iteration 51 RMS(Cart)= 0.00010710 RMS(Int)= 0.19561554 Iteration 52 RMS(Cart)= 0.00020449 RMS(Int)= 0.32616369 Iteration 53 RMS(Cart)= 0.00011853 RMS(Int)= 0.17857174 Iteration 54 RMS(Cart)= 0.00022868 RMS(Int)= 0.34500144 Iteration 55 RMS(Cart)= 0.00010413 RMS(Int)= 0.34083721 Iteration 56 RMS(Cart)= 0.00010096 RMS(Int)= 0.31467043 Iteration 57 RMS(Cart)= 0.00012018 RMS(Int)= 0.20885018 Iteration 58 RMS(Cart)= 0.00018325 RMS(Int)= 0.31147263 Iteration 59 RMS(Cart)= 0.00012774 RMS(Int)= 0.20960647 Iteration 60 RMS(Cart)= 0.00017833 RMS(Int)= 0.31306189 Iteration 61 RMS(Cart)= 0.00012979 RMS(Int)= 0.18521824 Iteration 62 RMS(Cart)= 0.00021657 RMS(Int)= 0.33836792 Iteration 63 RMS(Cart)= 0.00011063 RMS(Int)= 0.33373372 Iteration 64 RMS(Cart)= 0.00010743 RMS(Int)= 0.17449519 Iteration 65 RMS(Cart)= 0.00023606 RMS(Int)= 0.34907376 Iteration 66 RMS(Cart)= 0.00010067 RMS(Int)= 0.34515555 Iteration 67 RMS(Cart)= 0.00009753 RMS(Int)= 0.33421965 Iteration 68 RMS(Cart)= 0.00010193 RMS(Int)= 0.18883844 Iteration 69 RMS(Cart)= 0.00021441 RMS(Int)= 0.33361605 Iteration 70 RMS(Cart)= 0.00011057 RMS(Int)= 0.32187999 Iteration 71 RMS(Cart)= 0.00011452 RMS(Int)= 0.20123638 Iteration 72 RMS(Cart)= 0.00019397 RMS(Int)= 0.32059270 Iteration 73 RMS(Cart)= 0.00011794 RMS(Int)= 0.18833365 Iteration 74 RMS(Cart)= 0.00021108 RMS(Int)= 0.33519473 Iteration 75 RMS(Cart)= 0.00011342 RMS(Int)= 0.33011634 Iteration 76 RMS(Cart)= 0.00011043 RMS(Int)= 0.18741792 Iteration 77 RMS(Cart)= 0.00021316 RMS(Int)= 0.33594506 Iteration 78 RMS(Cart)= 0.00011184 RMS(Int)= 0.33050610 Iteration 79 RMS(Cart)= 0.00010938 RMS(Int)= 0.18908185 Iteration 80 RMS(Cart)= 0.00021051 RMS(Int)= 0.33414986 Iteration 81 RMS(Cart)= 0.00011291 RMS(Int)= 0.32801309 Iteration 82 RMS(Cart)= 0.00011106 RMS(Int)= 0.19318276 Iteration 83 RMS(Cart)= 0.00020482 RMS(Int)= 0.32979926 Iteration 84 RMS(Cart)= 0.00011595 RMS(Int)= 0.32109148 Iteration 85 RMS(Cart)= 0.00011639 RMS(Int)= 0.20159306 Iteration 86 RMS(Cart)= 0.00019155 RMS(Int)= 0.32059912 Iteration 87 RMS(Cart)= 0.00012225 RMS(Int)= 0.17931096 Iteration 88 RMS(Cart)= 0.00022682 RMS(Int)= 0.34428230 Iteration 89 RMS(Cart)= 0.00010562 RMS(Int)= 0.34010700 Iteration 90 RMS(Cart)= 0.00010236 RMS(Int)= 0.31232429 Iteration 91 RMS(Cart)= 0.00012299 RMS(Int)= 0.21120891 Iteration 92 RMS(Cart)= 0.00017907 RMS(Int)= 0.30868690 Iteration 93 RMS(Cart)= 0.00013046 RMS(Int)= 0.21293949 Iteration 94 RMS(Cart)= 0.00017312 RMS(Int)= 0.30942789 Iteration 95 RMS(Cart)= 0.00013283 RMS(Int)= 0.20554946 Iteration 96 RMS(Cart)= 0.00017458 RMS(Int)= 0.31776691 Iteration 97 RMS(Cart)= 0.00012766 RMS(Int)= 0.30332752 Iteration 98 RMS(Cart)= 0.00013259 RMS(Int)= 0.21993903 Iteration 99 RMS(Cart)= 0.00016525 RMS(Int)= 0.29941618 Iteration100 RMS(Cart)= 0.00013837 RMS(Int)= 0.22289572 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.52D-02 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00025173 RMS(Int)= 0.00963654 SLEqS3 Cycle: 85 Max:0.201734E-01 RMS: 1089.59 Conv:0.643825E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-6.29D-03. ITry= 2 IFail=1 DXMaxC= 1.17D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00022200 RMS(Int)= 0.00855200 SLEqS3 Cycle: 83 Max:0.201670E-01 RMS: 901.040 Conv:0.532065E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-7.40D-03. ITry= 3 IFail=1 DXMaxC= 1.02D-03 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00019357 RMS(Int)= 0.00747049 SLEqS3 Cycle: 85 Max:0.160376E-01 RMS: 727.918 Conv:0.429550E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-5.44D-03. ITry= 4 IFail=1 DXMaxC= 8.79D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00016714 RMS(Int)= 0.00639351 SLEqS3 Cycle: 84 Max:0.142970E-01 RMS: 574.853 Conv:0.338995E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-4.34D-03. ITry= 5 IFail=1 DXMaxC= 7.71D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00014378 RMS(Int)= 0.00532372 SLEqS3 Cycle: 97 Max:0.118134E-01 RMS:0.209480E-02 Conv:0.257531E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-1.08D-03. ITry= 6 IFail=1 DXMaxC= 6.63D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00012526 RMS(Int)= 0.00426649 SLEqS3 Cycle: 98 Max:0.930674E-02 RMS:0.168352E-02 Conv:0.186139E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-5.98D-03. ITry= 7 IFail=1 DXMaxC= 5.55D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00011394 RMS(Int)= 0.00323404 SLEqS3 Cycle: 97 Max:0.713206E-02 RMS:0.126602E-02 Conv:0.126630E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-2.04D-02. ITry= 8 IFail=1 DXMaxC= 5.50D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00011206 RMS(Int)= 0.00226049 SLEqS3 Cycle: 116 Max:0.480785E-02 RMS:0.844303E-03 Conv:0.780083E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-4.57D-02. ITry= 9 IFail=1 DXMaxC= 5.77D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00012007 RMS(Int)= 0.00146797 SLEqS3 Cycle: 126 Max:0.228901E-02 RMS:0.418139E-03 Conv:0.410450E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-9.15D-02. ITry=10 IFail=1 DXMaxC= 6.05D-04 DCOld= 1.00D+10 DXMaxT= 1.01D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00363118 RMS(Int)= 0.52546098 XScale= 0.02257250 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00072624 RMS(Int)= 0.52552322 XScale= 0.02257110 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00014525 RMS(Int)= 0.52553637 XScale= 0.02257079 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.52553903 XScale= 0.02257072 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.52235335 XScale= 0.02257071 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000116 RMS(Int)= 0.51881195 XScale= 0.02257071 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.51881147 XScale= 0.02257073 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.01181796 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66436 -0.00047 0.00182 0.00448 0.00000 2.66436 R2 2.63486 -0.00055 0.00009 0.00041 0.00000 2.63486 R3 2.79165 -0.00190 -0.00044 0.00005 0.00000 2.79165 R4 2.63336 0.00008 -0.00073 0.00321 0.00000 2.63336 R5 2.79305 -0.00138 0.00051 -0.00079 0.00000 2.79305 R6 2.65124 -0.00084 -0.00005 0.00062 0.00000 2.65124 R7 2.05468 0.00019 0.00008 0.00117 0.00000 2.05468 R8 2.63910 0.00054 -0.00017 0.00070 0.00000 2.63910 R9 2.05776 0.00006 -0.00014 0.00057 0.00000 2.05776 R10 2.64917 -0.00005 -0.00018 0.00559 0.00000 2.64917 R11 2.05884 -0.00012 -0.00040 -0.00034 0.00000 2.05884 R12 2.05683 -0.00031 -0.00025 -0.00147 0.00000 2.05683 R13 2.09561 0.00061 0.00115 -0.00339 0.00000 2.09561 R14 2.09847 0.00050 0.00111 -0.00319 0.00000 2.09847 R15 3.42519 0.02053 0.00000 0.09605 0.00000 3.42519 R16 2.09292 0.00006 -0.00060 0.00389 0.00000 2.09292 R17 2.09514 -0.00027 -0.00074 0.00297 0.00000 2.09514 R18 3.47472 0.00072 0.00755 -0.01201 0.00000 3.47472 R19 2.78414 -0.00145 0.00000 -0.00730 0.00000 2.78414 R20 2.80350 0.00286 -0.00093 -0.00534 0.00000 2.80350 A1 2.10108 0.00046 0.00056 -0.00309 0.00000 2.10108 A2 1.98068 -0.00128 0.00044 -0.00153 0.00000 1.98068 A3 2.20142 0.00082 -0.00100 0.00462 0.00000 2.20142 A4 2.10198 -0.00017 -0.00088 0.00162 0.00000 2.10198 A5 1.97754 0.00150 0.00146 0.00852 0.00000 1.97754 A6 2.20367 -0.00133 -0.00058 -0.01014 0.00000 2.20367 A7 2.07796 0.00002 0.00022 0.00042 0.00000 2.07796 A8 2.10527 -0.00002 -0.00003 0.00088 0.00000 2.10527 A9 2.09996 0.00001 -0.00019 -0.00130 0.00000 2.09996 A10 2.10327 0.00006 0.00059 -0.00084 0.00000 2.10327 A11 2.08650 -0.00006 -0.00048 0.00003 0.00000 2.08650 A12 2.09341 0.00000 -0.00011 0.00080 0.00000 2.09341 A13 2.10371 -0.00012 -0.00013 0.00045 0.00000 2.10371 A14 2.09288 0.00006 0.00032 -0.00045 0.00000 2.09288 A15 2.08660 0.00006 -0.00020 0.00000 0.00000 2.08660 A16 2.07837 -0.00026 -0.00037 0.00144 0.00000 2.07837 A17 2.10445 0.00003 0.00030 -0.00012 0.00000 2.10445 A18 2.10036 0.00023 0.00007 -0.00132 0.00000 2.10036 A19 1.95803 -0.00050 -0.00032 0.00325 0.00000 1.95803 A20 1.95793 -0.00120 0.00029 0.00225 0.00000 1.95793 A21 1.95369 0.00120 0.00031 -0.00901 0.00000 1.95369 A22 1.78075 -0.00031 -0.00429 0.00694 0.00000 1.78075 A23 1.90526 0.00061 0.00180 0.00014 0.00000 1.90526 A24 1.89986 0.00011 0.00194 -0.00227 0.00000 1.89986 A25 1.95823 -0.00252 0.00343 -0.01176 0.00000 1.95823 A26 1.95910 -0.00011 0.00297 -0.00608 0.00000 1.95910 A27 1.94050 0.00517 -0.00276 0.01707 0.00000 1.94050 A28 1.78610 0.00052 -0.00191 0.00130 0.00000 1.78610 A29 1.90707 -0.00101 -0.00127 -0.00013 0.00000 1.90707 A30 1.90645 -0.00257 -0.00048 -0.00175 0.00000 1.90645 A31 1.57192 -0.00662 0.00055 -0.01509 0.00000 1.57192 A32 3.14159 0.02254 0.00000 0.03176 0.00000 3.14159 A33 1.45382 0.01246 0.00234 0.00782 0.00000 1.45382 A34 1.56968 -0.01502 -0.00055 -0.01541 0.00000 1.56968 A35 1.68777 0.00935 -0.00234 0.02291 0.00000 1.68777 A36 3.02574 0.00584 0.00288 -0.00727 0.00000 3.02574 A37 3.11374 0.00069 -0.00008 -0.00118 0.00000 3.11374 D1 -0.00132 0.00022 -0.00050 0.00265 0.00000 -0.00132 D2 3.13979 -0.00039 -0.00029 -0.00019 0.00000 3.13979 D3 3.13797 0.00038 -0.00071 0.00474 0.00000 3.13797 D4 -0.00411 -0.00022 -0.00051 0.00190 0.00000 -0.00411 D5 -0.00005 0.00000 0.00023 -0.00027 0.00000 -0.00005 D6 3.14158 0.00001 -0.00003 -0.00063 0.00000 3.14158 D7 -3.13903 -0.00019 0.00047 -0.00264 0.00000 -3.13903 D8 0.00260 -0.00017 0.00021 -0.00299 0.00000 0.00260 D9 2.13259 0.00058 0.00287 -0.00615 0.00000 2.13259 D10 -2.15806 -0.00089 -0.00250 0.00599 0.00000 -2.15806 D11 -0.01631 -0.00075 0.00050 -0.00201 0.00000 -0.01631 D12 -1.01146 0.00075 0.00264 -0.00393 0.00000 -1.01146 D13 0.98107 -0.00071 -0.00272 0.00822 0.00000 0.98107 D14 3.12282 -0.00057 0.00028 0.00021 0.00000 3.12282 D15 0.00161 -0.00029 0.00043 -0.00322 0.00000 0.00161 D16 -3.14066 -0.00026 0.00049 -0.00243 0.00000 -3.14066 D17 -3.13942 0.00039 0.00019 0.00001 0.00000 -3.13942 D18 0.00149 0.00043 0.00025 0.00080 0.00000 0.00149 D19 -2.11930 0.00057 0.00143 -0.00403 0.00000 -2.11930 D20 2.16379 0.00160 -0.00030 0.00570 0.00000 2.16379 D21 0.02234 0.00122 0.00022 -0.00017 0.00000 0.02234 D22 1.02177 -0.00007 0.00165 -0.00706 0.00000 1.02177 D23 -0.97832 0.00095 -0.00008 0.00267 0.00000 -0.97832 D24 -3.11978 0.00058 0.00044 -0.00321 0.00000 -3.11978 D25 -0.00057 0.00017 -0.00010 0.00148 0.00000 -0.00057 D26 -3.14155 0.00007 -0.00022 0.00109 0.00000 -3.14155 D27 -3.14148 0.00013 -0.00016 0.00070 0.00000 -3.14148 D28 0.00072 0.00004 -0.00028 0.00030 0.00000 0.00072 D29 -0.00080 0.00005 -0.00017 0.00087 0.00000 -0.00080 D30 -3.14116 -0.00008 -0.00012 0.00044 0.00000 -3.14116 D31 3.14018 0.00014 -0.00005 0.00127 0.00000 3.14018 D32 -0.00018 0.00001 0.00000 0.00084 0.00000 -0.00018 D33 0.00110 -0.00013 0.00010 -0.00147 0.00000 0.00110 D34 -3.14053 -0.00014 0.00036 -0.00112 0.00000 -3.14053 D35 3.14147 0.00000 0.00005 -0.00105 0.00000 3.14147 D36 -0.00016 -0.00002 0.00031 -0.00069 0.00000 -0.00016 D37 0.02406 0.00112 -0.00030 0.00135 0.00000 0.02406 D38 -2.83356 0.00043 -0.00435 -0.02435 0.00000 -2.83356 D39 -3.08968 0.00043 -0.00022 0.00252 0.00000 -3.08968 D40 -2.15441 0.00047 -0.00144 0.00340 0.00000 -2.15441 D41 1.27116 -0.00022 -0.00549 -0.02229 0.00000 1.27116 D42 1.01504 -0.00022 -0.00136 0.00457 0.00000 1.01504 D43 2.19847 0.00048 0.00171 -0.00366 0.00000 2.19847 D44 -0.65915 -0.00021 -0.00234 -0.02935 0.00000 -0.65915 D45 -0.91527 -0.00021 0.00179 -0.00248 0.00000 -0.91527 D46 -0.02616 -0.00126 0.00007 -0.00051 0.00000 -0.02616 D47 3.11544 0.00506 0.00007 0.00839 0.00000 3.11544 D48 2.14469 -0.00163 0.00165 -0.00384 0.00000 2.14469 D49 -0.99690 0.00469 0.00165 0.00506 0.00000 -0.99690 D50 -2.19767 -0.00285 -0.00148 -0.00328 0.00000 -2.19767 D51 0.94392 0.00347 -0.00148 0.00562 0.00000 0.94392 Item Value Threshold Converged? Maximum Force 0.022542 0.000450 NO RMS Force 0.003885 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.048577D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578575 -0.461921 -0.006505 2 6 0 -3.168684 -0.469057 -0.011326 3 6 0 -2.456700 0.728829 -0.005432 4 6 0 -3.162753 1.941126 0.007339 5 6 0 -4.559271 1.948216 0.013374 6 6 0 -5.277652 0.744411 0.005807 7 6 0 -5.174166 -1.813760 -0.018764 8 6 0 -2.590861 -1.829404 -0.022046 9 1 0 -1.369420 0.726910 -0.009993 10 1 0 -2.614415 2.881898 0.011980 11 1 0 -5.097746 2.895285 0.022887 12 1 0 -6.366032 0.753589 0.009545 13 1 0 -5.840653 -1.985633 0.850734 14 1 0 -1.932195 -2.011124 0.849587 15 1 0 -1.901811 -1.986071 -0.876376 16 1 0 -5.867472 -1.958690 -0.874016 17 16 0 -3.908900 -3.110801 -0.064132 18 8 0 -2.880439 -4.165091 -0.101009 19 8 0 -5.084409 -4.013094 -0.134555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409917 0.000000 3 C 2.433154 1.393516 0.000000 4 C 2.789154 2.410262 1.402974 0.000000 5 C 2.410296 2.788825 2.430650 1.396549 0.000000 6 C 1.394309 2.433216 2.821017 2.430005 1.401882 7 C 1.477278 2.414589 3.721500 4.259770 3.812033 8 C 2.412729 1.478019 2.561803 3.813767 4.259848 9 H 3.422281 2.160484 1.087292 2.165794 3.415741 10 H 3.878065 3.396565 2.158908 1.088920 2.157366 11 H 3.397239 3.878305 3.416059 2.157513 1.089489 12 H 2.161648 3.423204 3.909439 3.416321 2.165995 13 H 2.156247 3.191014 4.421817 4.827204 4.221170 14 H 3.183748 2.155934 2.917792 4.224208 4.824640 15 H 3.200747 2.157455 2.904674 4.218270 4.830359 16 H 2.157348 3.201046 4.428382 4.827096 4.214590 17 S 2.732829 2.743998 4.105496 5.107232 5.101240 18 O 4.075054 3.708341 4.913160 6.113700 6.340668 19 O 3.589303 4.030557 5.422856 6.258245 5.986223 6 7 8 9 10 6 C 0.000000 7 C 2.560382 0.000000 8 C 3.720772 2.583355 0.000000 9 H 3.908303 4.575061 2.833162 0.000000 10 H 3.414926 5.348129 4.711484 2.488869 0.000000 11 H 2.158452 4.709850 5.348755 4.313160 2.483391 12 H 1.088425 2.830658 4.574360 4.996722 4.313275 13 H 2.912733 1.108951 3.368576 5.300063 5.899575 14 H 4.415543 3.362048 1.107523 2.924453 5.010856 15 H 4.430585 3.387256 1.108699 2.897297 4.999411 16 H 2.903229 1.110465 3.388030 5.309563 5.899039 17 S 4.091581 1.812532 1.838744 4.602165 6.131389 18 O 5.464545 3.285833 2.354893 5.120853 7.052913 19 O 4.763497 2.204208 3.316465 6.023645 7.325521 11 12 13 14 15 11 H 0.000000 12 H 2.489095 0.000000 13 H 5.006057 2.913238 0.000000 14 H 5.897203 5.292279 3.908542 0.000000 15 H 5.903416 5.312237 4.300859 1.726412 0.000000 16 H 4.995798 2.895807 1.725169 4.296506 3.965756 17 S 6.123235 4.580004 2.415503 2.439577 2.439911 18 O 7.401399 6.029509 3.797199 2.538183 2.511381 19 O 6.910186 4.938075 2.377667 3.861719 3.845524 16 17 18 19 16 H 0.000000 17 S 2.412317 0.000000 18 O 3.793165 1.473302 0.000000 19 O 2.319604 1.483547 2.209459 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 0.790212 0.693289 0.014825 2 6 0 0.806322 -0.716521 0.008382 3 6 0 2.015721 -1.408561 -0.009530 4 6 0 3.216188 -0.682527 -0.019073 5 6 0 3.200276 0.713911 -0.011432 6 6 0 1.984822 1.412250 0.004929 7 6 0 -0.571288 1.266407 0.029173 8 6 0 -0.544231 -1.316799 0.022968 9 1 0 2.031711 -2.495719 -0.015410 10 1 0 4.165823 -1.215203 -0.033115 11 1 0 4.138312 1.267998 -0.019367 12 1 0 1.976054 2.500629 0.009848 13 1 0 -0.737486 1.929144 0.902631 14 1 0 -0.698301 -1.979197 0.897095 15 1 0 -0.705803 -2.007556 -0.829068 16 1 0 -0.744023 1.958011 -0.822284 17 16 0 -1.847840 -0.020138 0.007048 18 8 0 -2.885475 -1.065895 -0.010936 19 8 0 -2.770648 1.140321 -0.044634 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7347843 0.6492071 0.5280254 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 338.3601810072 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\Chelo\Product\Min.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) = 0.155647117639E-01 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0005 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 -0.002313043 0.000769738 0.000009563 2 6 0.001087535 -0.001792241 0.000070944 3 6 -0.000171602 0.000612399 0.000090039 4 6 0.000870008 -0.000883024 -0.000057685 5 6 -0.000529443 0.000096513 -0.000074068 6 6 -0.000085848 -0.000263264 0.000024995 7 6 -0.000220241 0.023594694 0.002587127 8 6 -0.000061881 0.000271711 -0.000272118 9 1 0.000190760 -0.000014183 -0.000006337 10 1 0.000056855 0.000039416 0.000021417 11 1 0.000063578 -0.000105411 0.000027659 12 1 0.000308240 -0.000098863 -0.000006368 13 1 -0.001111756 0.000583375 0.000043148 14 1 0.000063944 -0.000220634 -0.000022721 15 1 -0.000197367 -0.000216916 0.000229827 16 1 -0.000990409 0.000735873 0.000028149 17 16 -0.008471444 -0.032309970 -0.005408125 18 8 0.011832806 0.013478355 0.002700788 19 8 -0.000320693 -0.004277570 0.000013765 ------------------------------------------------------------------- Cartesian Forces: Max 0.032309970 RMS 0.006029242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022541968 RMS 0.003885194 Search for a local minimum. Step number 20 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 4 5 7 9 10 13 14 15 16 17 18 20 DE= -9.05D-09 DEPred=-9.05D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.30D-07 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01598 0.01669 0.01892 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02222 0.02240 Eigenvalues --- 0.03839 0.04555 0.05261 0.05411 0.06492 Eigenvalues --- 0.07323 0.08547 0.10567 0.11579 0.11713 Eigenvalues --- 0.15730 0.15979 0.15999 0.16029 0.17083 Eigenvalues --- 0.21429 0.21987 0.22337 0.23000 0.24435 Eigenvalues --- 0.27486 0.32953 0.33590 0.33635 0.33762 Eigenvalues --- 0.34097 0.35336 0.36983 0.37234 0.37276 Eigenvalues --- 0.38468 0.39785 0.41840 0.42300 0.45927 Eigenvalues --- 0.47715 0.49598 0.52740 0.58719 0.70338 Eigenvalues --- 1.02731 RFO step: Lambda=-3.75854843D-03 EMin= 1.16074215D-07 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00030498 RMS(Int)= 0.01138196 SLEqS3 Cycle: 84 Max:0.230368E-01 RMS: 1363.10 Conv:0.805360E-02 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.52350719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66436 -0.00047 0.00000 0.00523 -0.00001 2.66435 R2 2.63486 -0.00055 0.00000 0.00222 0.00026 2.63512 R3 2.79165 -0.00190 0.00000 -0.00296 -0.00027 2.79138 R4 2.63336 0.00008 0.00000 0.00309 0.00019 2.63355 R5 2.79305 -0.00138 0.00000 -0.00133 -0.00034 2.79271 R6 2.65124 -0.00084 0.00000 0.00016 0.00010 2.65134 R7 2.05468 0.00019 0.00000 0.00178 0.00009 2.05478 R8 2.63910 0.00054 0.00000 0.00098 0.00007 2.63917 R9 2.05776 0.00006 0.00000 0.00019 -0.00004 2.05772 R10 2.64917 -0.00005 0.00000 0.00477 0.00026 2.64943 R11 2.05884 -0.00012 0.00000 -0.00122 -0.00036 2.05847 R12 2.05683 -0.00031 0.00000 -0.00157 -0.00025 2.05657 R13 2.09561 0.00061 0.00000 -0.00377 -0.00027 2.09535 R14 2.09847 0.00050 0.00000 -0.00361 -0.00038 2.09809 R15 3.42519 0.02053 0.00000 0.10119 0.00001 3.42519 R16 2.09292 0.00006 0.00000 0.00131 0.00030 2.09322 R17 2.09514 -0.00027 0.00000 0.00110 0.00018 2.09532 R18 3.47472 0.00072 0.00000 -0.00069 -0.00007 3.47465 R19 2.78414 -0.00145 0.00000 -0.00807 0.00000 2.78414 R20 2.80350 0.00286 0.00000 -0.00853 -0.00145 2.80205 A1 2.10108 0.00046 0.00000 -0.00289 -0.00006 2.10102 A2 1.98068 -0.00128 0.00000 0.00123 0.00008 1.98076 A3 2.20142 0.00082 0.00000 0.00166 -0.00002 2.20140 A4 2.10198 -0.00017 0.00000 0.00045 0.00004 2.10202 A5 1.97754 0.00150 0.00000 0.01114 -0.00006 1.97748 A6 2.20367 -0.00133 0.00000 -0.01159 0.00001 2.20368 A7 2.07796 0.00002 0.00000 0.00133 0.00000 2.07796 A8 2.10527 -0.00002 0.00000 0.00013 0.00011 2.10538 A9 2.09996 0.00001 0.00000 -0.00147 -0.00011 2.09985 A10 2.10327 0.00006 0.00000 -0.00044 0.00006 2.10333 A11 2.08650 -0.00006 0.00000 -0.00012 -0.00001 2.08650 A12 2.09341 0.00000 0.00000 0.00056 -0.00005 2.09336 A13 2.10371 -0.00012 0.00000 -0.00004 -0.00009 2.10363 A14 2.09288 0.00006 0.00000 -0.00025 0.00007 2.09295 A15 2.08660 0.00006 0.00000 0.00029 0.00001 2.08661 A16 2.07837 -0.00026 0.00000 0.00159 0.00004 2.07841 A17 2.10445 0.00003 0.00000 -0.00114 -0.00004 2.10441 A18 2.10036 0.00023 0.00000 -0.00045 0.00000 2.10036 A19 1.95803 -0.00050 0.00000 0.00580 0.00076 1.95879 A20 1.95793 -0.00120 0.00000 0.00420 -0.00063 1.95730 A21 1.95369 0.00119 0.00000 -0.01069 -0.00004 1.95364 A22 1.78075 -0.00031 0.00000 0.00373 0.00070 1.78145 A23 1.90526 0.00061 0.00000 -0.00007 -0.00053 1.90472 A24 1.89986 0.00011 0.00000 -0.00180 -0.00023 1.89963 A25 1.95823 -0.00252 0.00000 -0.00648 -0.00001 1.95821 A26 1.95910 -0.00011 0.00000 -0.00242 -0.00002 1.95907 A27 1.94050 0.00517 0.00000 0.01278 0.00008 1.94058 A28 1.78610 0.00052 0.00000 0.00089 -0.00022 1.78588 A29 1.90707 -0.00101 0.00000 -0.00240 0.00009 1.90716 A30 1.90645 -0.00257 0.00000 -0.00361 0.00007 1.90652 A31 1.57192 -0.00662 0.00000 -0.01451 -0.00006 1.57186 A32 3.14159 0.02254 0.00000 0.03478 0.00000 3.14159 A33 1.45382 0.01246 0.00000 0.00927 -0.00048 1.45334 A34 1.56968 -0.01502 0.00000 -0.01888 0.00006 1.56973 A35 1.68777 0.00935 0.00000 0.02438 0.00048 1.68825 A36 3.02574 0.00584 0.00000 -0.00524 -0.00054 3.02520 A37 3.11374 0.00069 0.00000 -0.00106 -0.00017 3.11358 D1 -0.00132 0.00022 0.00000 0.00176 0.00010 -0.00121 D2 3.13979 -0.00039 0.00000 -0.00003 0.00000 3.13978 D3 3.13797 0.00038 0.00000 0.00320 0.00006 3.13804 D4 -0.00411 -0.00022 0.00000 0.00141 -0.00004 -0.00415 D5 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00005 D6 3.14158 0.00001 0.00000 -0.00052 -0.00013 3.14145 D7 -3.13903 -0.00019 0.00000 -0.00165 0.00004 -3.13899 D8 0.00260 -0.00017 0.00000 -0.00215 -0.00009 0.00251 D9 2.13259 0.00058 0.00000 -0.00571 -0.00011 2.13248 D10 -2.15806 -0.00089 0.00000 0.00525 0.00085 -2.15722 D11 -0.01631 -0.00075 0.00000 -0.00194 0.00005 -0.01626 D12 -1.01146 0.00075 0.00000 -0.00418 -0.00015 -1.01161 D13 0.98107 -0.00071 0.00000 0.00679 0.00080 0.98187 D14 3.12282 -0.00057 0.00000 -0.00040 0.00001 3.12283 D15 0.00161 -0.00029 0.00000 -0.00228 -0.00018 0.00144 D16 -3.14066 -0.00026 0.00000 -0.00157 -0.00002 -3.14068 D17 -3.13942 0.00039 0.00000 -0.00025 -0.00006 -3.13948 D18 0.00149 0.00043 0.00000 0.00047 0.00010 0.00159 D19 -2.11930 0.00057 0.00000 -0.00115 -0.00015 -2.11945 D20 2.16379 0.00160 0.00000 0.00339 0.00015 2.16394 D21 0.02234 0.00122 0.00000 0.00043 0.00002 0.02235 D22 1.02177 -0.00007 0.00000 -0.00306 -0.00026 1.02150 D23 -0.97832 0.00095 0.00000 0.00148 0.00004 -0.97829 D24 -3.11978 0.00058 0.00000 -0.00148 -0.00010 -3.11988 D25 -0.00057 0.00017 0.00000 0.00109 0.00015 -0.00041 D26 -3.14155 0.00007 0.00000 0.00061 0.00002 -3.14153 D27 -3.14148 0.00013 0.00000 0.00038 -0.00001 -3.14148 D28 0.00072 0.00004 0.00000 -0.00010 -0.00014 0.00058 D29 -0.00080 0.00005 0.00000 0.00064 -0.00005 -0.00085 D30 -3.14116 -0.00008 0.00000 0.00012 -0.00002 -3.14118 D31 3.14018 0.00014 0.00000 0.00112 0.00008 3.14027 D32 -0.00018 0.00001 0.00000 0.00060 0.00011 -0.00007 D33 0.00110 -0.00013 0.00000 -0.00117 -0.00002 0.00108 D34 -3.14053 -0.00014 0.00000 -0.00067 0.00011 -3.14042 D35 3.14147 0.00000 0.00000 -0.00066 -0.00005 3.14141 D36 -0.00016 -0.00002 0.00000 -0.00015 0.00007 -0.00009 D37 0.02406 0.00112 0.00000 0.00157 -0.00004 0.02402 D38 -2.83356 0.00043 0.00000 -0.02542 3.11691 0.28335 D39 -3.08968 0.00043 0.00000 0.00263 0.00013 -3.08955 D40 -2.15441 0.00047 0.00000 0.00167 -0.00059 -2.15500 D41 1.27116 -0.00022 0.00000 -0.02532 3.11635 -1.89568 D42 1.01504 -0.00022 0.00000 0.00273 -0.00043 1.01461 D43 2.19847 0.00048 0.00000 -0.00176 -0.00104 2.19743 D44 -0.65915 -0.00021 0.00000 -0.02875 3.11590 2.45675 D45 -0.91527 -0.00021 0.00000 -0.00069 -0.00087 -0.91615 D46 -0.02616 -0.00126 0.00000 -0.00095 0.00001 -0.02615 D47 3.11544 0.00506 0.00000 0.00879 0.00001 3.11545 D48 2.14469 -0.00163 0.00000 -0.00210 0.00011 2.14480 D49 -0.99690 0.00468 0.00000 0.00764 0.00011 -0.99679 D50 -2.19767 -0.00285 0.00000 -0.00411 -0.00007 -2.19774 D51 0.94392 0.00347 0.00000 0.00563 -0.00006 0.94386 Item Value Threshold Converged? Maximum Force 0.022542 0.000450 NO RMS Force 0.003885 0.000300 NO Maximum Displacement 0.001908 0.001800 NO RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.794159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.578653 -0.462107 -0.006396 2 6 0 -3.168767 -0.469206 -0.011345 3 6 0 -2.456712 0.728752 -0.005443 4 6 0 -3.162769 1.941107 0.007249 5 6 0 -4.559325 1.948298 0.013383 6 6 0 -5.277760 0.744367 0.005930 7 6 0 -5.174261 -1.813785 -0.018596 8 6 0 -2.591055 -1.829405 -0.022056 9 1 0 -1.369382 0.726937 -0.010087 10 1 0 -2.614419 2.881845 0.011878 11 1 0 -5.097706 2.895199 0.022851 12 1 0 -6.366006 0.753536 0.009644 13 1 0 -5.840664 -1.986418 0.850637 14 1 0 -1.932101 -2.011068 0.849575 15 1 0 -1.901914 -1.986074 -0.876439 16 1 0 -5.866738 -1.958285 -0.874330 17 16 0 -3.909009 -3.110843 -0.063990 18 8 0 -2.880560 -4.165144 -0.100888 19 8 0 -5.084353 -4.012085 -0.134477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409913 0.000000 3 C 2.433266 1.393614 0.000000 4 C 2.789328 2.410392 1.403026 0.000000 5 C 2.410564 2.789012 2.430767 1.396588 0.000000 6 C 1.394447 2.433292 2.821115 2.430097 1.402018 7 C 1.477136 2.414529 3.721524 4.259810 3.812143 8 C 2.412528 1.477839 2.561736 3.813722 4.259857 9 H 3.422464 2.160681 1.087341 2.165813 3.415847 10 H 3.878217 3.396672 2.158930 1.088898 2.157353 11 H 3.397319 3.878298 3.416013 2.157433 1.089296 12 H 2.161637 3.423138 3.909402 3.416293 2.166002 13 H 2.156548 3.191234 4.422234 4.827822 4.221944 14 H 3.183740 2.155891 2.917685 4.224186 4.824739 15 H 3.200684 2.157357 2.904602 4.218223 4.830413 16 H 2.156623 3.200179 4.427574 4.826374 4.214114 17 S 2.732680 2.743898 4.105495 5.107264 5.101353 18 O 4.074914 3.708239 4.913143 6.113724 6.340779 19 O 3.588102 4.029469 5.421871 6.257240 5.985288 6 7 8 9 10 6 C 0.000000 7 C 2.560363 0.000000 8 C 3.720682 2.583255 0.000000 9 H 3.908450 4.575199 2.833287 0.000000 10 H 3.415001 5.348145 4.711430 2.488821 0.000000 11 H 2.158422 4.709789 5.348570 4.313102 2.483347 12 H 1.088291 2.830581 4.574149 4.996734 4.313248 13 H 2.913344 1.108810 3.368412 5.300518 5.900182 14 H 4.415608 3.362178 1.107683 2.924439 5.010778 15 H 4.430600 3.387304 1.108797 2.897340 4.999340 16 H 2.902772 1.110264 3.387193 5.308817 5.898288 17 S 4.091579 1.812535 1.838707 4.602300 6.131397 18 O 5.464547 3.285836 2.354931 5.120972 7.052914 19 O 4.762452 2.203187 3.315609 6.022857 7.324497 11 12 13 14 15 11 H 0.000000 12 H 2.489073 0.000000 13 H 5.006735 2.913863 0.000000 14 H 5.897117 5.292262 3.908641 0.000000 15 H 5.903273 5.312129 4.300760 1.726459 0.000000 16 H 4.995264 2.895626 1.725393 4.296045 3.964922 17 S 6.123160 4.579921 2.414988 2.439728 2.440002 18 O 7.401317 6.029424 3.796638 2.538306 2.511488 19 O 6.909088 4.937058 2.376085 3.861233 3.844886 16 17 18 19 16 H 0.000000 17 S 2.412000 0.000000 18 O 3.792848 1.473302 0.000000 19 O 2.318965 1.482781 2.209358 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 0.789996 0.693286 0.014880 2 6 0 0.806109 -0.716520 0.008354 3 6 0 2.015567 -1.408657 -0.009499 4 6 0 3.216106 -0.682644 -0.019115 5 6 0 3.200329 0.713833 -0.011422 6 6 0 1.984765 1.412252 0.005003 7 6 0 -0.571328 1.266453 0.029232 8 6 0 -0.544312 -1.316653 0.022932 9 1 0 2.031636 -2.495863 -0.015429 10 1 0 4.165696 -1.215355 -0.033127 11 1 0 4.138210 1.267802 -0.019392 12 1 0 1.976014 2.500497 0.009864 13 1 0 -0.738297 1.929126 0.902413 14 1 0 -0.698356 -1.979306 0.897073 15 1 0 -0.705878 -2.007524 -0.829139 16 1 0 -0.743593 1.957213 -0.822743 17 16 0 -1.847926 -0.020049 0.007090 18 8 0 -2.885596 -1.065771 -0.010908 19 8 0 -2.769655 1.140283 -0.044736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7348941 0.6492793 0.5280780 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 338.3715298895 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000004 0.000022 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) = 0.155757479690E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0005 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 -0.002337333 0.001023859 0.000069404 2 6 0.001090050 -0.001613464 0.000087529 3 6 -0.000237931 0.000608108 0.000070112 4 6 0.000856052 -0.000949266 -0.000042534 5 6 -0.000508401 -0.000119437 -0.000080428 6 6 0.000098046 -0.000256272 0.000015328 7 6 -0.000156168 0.023677557 0.002568601 8 6 0.000087092 0.000156446 -0.000254495 9 1 0.000155830 -0.000028077 -0.000002936 10 1 0.000063409 0.000045471 0.000018112 11 1 0.000020193 -0.000031327 0.000029428 12 1 0.000251310 -0.000097371 0.000000201 13 1 -0.001174320 0.000645123 0.000079609 14 1 0.000014566 -0.000216944 -0.000076816 15 1 -0.000227831 -0.000219566 0.000260683 16 1 -0.001103751 0.000703646 -0.000027814 17 16 -0.008022855 -0.031962035 -0.005401648 18 8 0.011852095 0.013436317 0.002709677 19 8 -0.000720052 -0.004802768 -0.000022014 ------------------------------------------------------------------- Cartesian Forces: Max 0.031962035 RMS 0.005998503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022794497 RMS 0.003929625 Search for a local minimum. Step number 21 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 13 14 15 16 17 18 21 20 DE= 1.10D-05 DEPred=-1.79D-04 R=-6.15D-02 Trust test=-6.15D-02 RLast= 5.40D+00 DXMaxT set to 5.05D-01 ITU= -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. SLEqS3 Cycle: 571 Max:0.456279E-01 RMS:0.115096E-01 Conv:0.701091E-07 SLEqS3 Cycle: 571 Max:0.456279E-01 RMS:0.115096E-01 Conv:0.701091E-07 Iteration 1 RMS(Cart)= 0.00469507 RMS(Int)= 0.00976715 SLEqS3 Cycle: 571 Max:0.552661E-01 RMS:0.928759E-02 Conv:0.792605E-06 SLEqS3 Cycle: 571 Max:0.802094E-01 RMS:0.146334E-01 Conv:0.792605E-06 Iteration 2 RMS(Cart)= 0.00680271 RMS(Int)= 0.00849248 SLEqS3 Cycle: 571 Max:0.840490E-01 RMS:0.146220E-01 Conv:0.168062E-06 SLEqS3 Cycle: 571 Max:0.798318E-01 RMS:0.146814E-01 Conv:0.168062E-06 Iteration 3 RMS(Cart)= 0.00057860 RMS(Int)= 0.00851328 SLEqS3 Cycle: 571 Max:0.800145E-01 RMS:0.146458E-01 Conv:0.163397E-06 SLEqS3 Cycle: 571 Max:0.854037E-01 RMS:0.143168E-01 Conv:0.163397E-06 Iteration 4 RMS(Cart)= 0.00593938 RMS(Int)= 0.00873323 SLEqS3 Cycle: 571 Max:0.583612E-01 RMS:0.999689E-02 Conv:0.210091E-04 SLEqS3 Cycle: 571 Max:0.882120E-01 RMS:0.151183E-01 Conv:0.210091E-04 Iteration 5 RMS(Cart)= 0.00318292 RMS(Int)= 0.00849648 SLEqS3 Cycle: 571 Max:0.870074E-01 RMS:0.150813E-01 Conv:0.762352E-07 SLEqS3 Cycle: 571 Max:0.528182E-01 RMS:0.108572E-01 Conv:0.762352E-07 Iteration 6 RMS(Cart)= 0.00695722 RMS(Int)= 0.00621519 Iteration 7 RMS(Cart)= 0.00903773 RMS(Int)= 0.00017169 Iteration 8 RMS(Cart)= 0.00015227 RMS(Int)= 0.00001457 Iteration 9 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66435 -0.00054 0.00000 -0.00118 -0.00121 2.66314 R2 2.63512 -0.00069 0.00000 -0.00151 -0.00151 2.63362 R3 2.79138 -0.00182 0.00000 -0.00399 -0.00401 2.78737 R4 2.63355 -0.00003 0.00000 -0.00007 -0.00007 2.63348 R5 2.79271 -0.00128 0.00000 -0.00280 -0.00280 2.78991 R6 2.65134 -0.00092 0.00000 -0.00203 -0.00202 2.64931 R7 2.05478 0.00016 0.00000 0.00034 0.00034 2.05512 R8 2.63917 0.00050 0.00000 0.00109 0.00109 2.64026 R9 2.05772 0.00007 0.00000 0.00016 0.00016 2.05787 R10 2.64943 -0.00020 0.00000 -0.00043 -0.00043 2.64900 R11 2.05847 -0.00004 0.00000 -0.00008 -0.00008 2.05839 R12 2.05657 -0.00025 0.00000 -0.00055 -0.00055 2.05602 R13 2.09535 0.00067 0.00000 0.00146 0.00146 2.09681 R14 2.09809 0.00062 0.00000 0.00136 0.00136 2.09945 R15 3.42519 0.02079 0.00000 0.04561 0.04562 3.47081 R16 2.09322 -0.00002 0.00000 -0.00004 -0.00004 2.09318 R17 2.09532 -0.00031 0.00000 -0.00068 -0.00068 2.09464 R18 3.47465 0.00078 0.00000 0.00170 0.00173 3.47639 R19 2.78414 -0.00141 0.00000 -0.00309 -0.00309 2.78105 R20 2.80205 0.00349 0.00000 0.00766 0.00766 2.80971 A1 2.10102 0.00049 0.00000 0.00107 0.00109 2.10211 A2 1.98076 -0.00132 0.00000 -0.00289 -0.00293 1.97782 A3 2.20140 0.00083 0.00000 0.00182 0.00185 2.20325 A4 2.10202 -0.00018 0.00000 -0.00039 -0.00039 2.10163 A5 1.97748 0.00150 0.00000 0.00329 0.00327 1.98076 A6 2.20368 -0.00132 0.00000 -0.00290 -0.00288 2.20080 A7 2.07796 0.00001 0.00000 0.00002 0.00002 2.07798 A8 2.10538 -0.00003 0.00000 -0.00007 -0.00007 2.10531 A9 2.09985 0.00002 0.00000 0.00005 0.00005 2.09990 A10 2.10333 0.00005 0.00000 0.00012 0.00012 2.10345 A11 2.08650 -0.00006 0.00000 -0.00013 -0.00013 2.08636 A12 2.09336 0.00001 0.00000 0.00001 0.00001 2.09337 A13 2.10363 -0.00011 0.00000 -0.00024 -0.00024 2.10339 A14 2.09295 0.00005 0.00000 0.00011 0.00012 2.09307 A15 2.08661 0.00006 0.00000 0.00012 0.00012 2.08673 A16 2.07841 -0.00027 0.00000 -0.00058 -0.00059 2.07782 A17 2.10441 0.00004 0.00000 0.00008 0.00008 2.10449 A18 2.10036 0.00023 0.00000 0.00051 0.00051 2.10087 A19 1.95879 -0.00060 0.00000 -0.00132 -0.00132 1.95747 A20 1.95730 -0.00118 0.00000 -0.00258 -0.00257 1.95472 A21 1.95364 0.00126 0.00000 0.00277 0.00276 1.95640 A22 1.78145 -0.00033 0.00000 -0.00072 -0.00072 1.78073 A23 1.90472 0.00062 0.00000 0.00136 0.00137 1.90609 A24 1.89963 0.00011 0.00000 0.00024 0.00026 1.89989 A25 1.95821 -0.00246 0.00000 -0.00540 -0.00540 1.95281 A26 1.95907 -0.00022 0.00000 -0.00048 -0.00049 1.95858 A27 1.94058 0.00526 0.00000 0.01155 0.01159 1.95217 A28 1.78588 0.00053 0.00000 0.00117 0.00116 1.78704 A29 1.90716 -0.00110 0.00000 -0.00242 -0.00242 1.90474 A30 1.90652 -0.00255 0.00000 -0.00560 -0.00563 1.90088 A31 1.57186 -0.00675 0.00000 -0.01481 -0.01478 1.55708 A32 3.14159 -0.02279 0.00000 -0.05000 -0.04999 3.09160 A33 1.45334 0.01279 0.00000 0.02805 0.02804 1.48138 A34 1.56973 -0.01528 0.00000 -0.03351 -0.03355 1.53618 A35 1.68825 0.00939 0.00000 0.02061 0.02061 1.70886 A36 3.02520 0.00604 0.00000 0.01325 0.01326 3.03846 A37 3.11358 0.00066 0.00000 0.00146 0.00145 3.11502 D1 -0.00121 0.00020 0.00000 0.00044 0.00045 -0.00076 D2 3.13978 -0.00035 0.00000 -0.00077 -0.00077 3.13902 D3 3.13804 0.00035 0.00000 0.00078 0.00079 3.13883 D4 -0.00415 -0.00020 0.00000 -0.00044 -0.00043 -0.00458 D5 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00007 D6 3.14145 0.00001 0.00000 0.00003 0.00003 3.14147 D7 -3.13899 -0.00017 0.00000 -0.00038 -0.00040 -3.13938 D8 0.00251 -0.00016 0.00000 -0.00034 -0.00035 0.00216 D9 2.13248 0.00063 0.00000 0.00138 0.00137 2.13385 D10 -2.15722 -0.00090 0.00000 -0.00198 -0.00198 -2.15919 D11 -0.01626 -0.00069 0.00000 -0.00151 -0.00150 -0.01776 D12 -1.01161 0.00079 0.00000 0.00173 0.00173 -1.00988 D13 0.98187 -0.00074 0.00000 -0.00163 -0.00162 0.98026 D14 3.12283 -0.00053 0.00000 -0.00116 -0.00115 3.12169 D15 0.00144 -0.00027 0.00000 -0.00060 -0.00060 0.00083 D16 -3.14068 -0.00024 0.00000 -0.00052 -0.00052 -3.14121 D17 -3.13948 0.00036 0.00000 0.00079 0.00078 -3.13870 D18 0.00159 0.00039 0.00000 0.00086 0.00086 0.00245 D19 -2.11945 0.00048 0.00000 0.00106 0.00107 -2.11838 D20 2.16394 0.00152 0.00000 0.00334 0.00335 2.16729 D21 0.02235 0.00113 0.00000 0.00249 0.00249 0.02485 D22 1.02150 -0.00011 0.00000 -0.00024 -0.00023 1.02127 D23 -0.97829 0.00093 0.00000 0.00204 0.00205 -0.97623 D24 -3.11988 0.00054 0.00000 0.00119 0.00120 -3.11868 D25 -0.00041 0.00015 0.00000 0.00033 0.00033 -0.00009 D26 -3.14153 0.00007 0.00000 0.00015 0.00015 -3.14138 D27 -3.14148 0.00012 0.00000 0.00025 0.00025 -3.14123 D28 0.00058 0.00003 0.00000 0.00008 0.00007 0.00066 D29 -0.00085 0.00005 0.00000 0.00010 0.00010 -0.00075 D30 -3.14118 -0.00007 0.00000 -0.00016 -0.00016 -3.14134 D31 3.14027 0.00013 0.00000 0.00028 0.00028 3.14055 D32 -0.00007 0.00001 0.00000 0.00002 0.00002 -0.00005 D33 0.00108 -0.00012 0.00000 -0.00026 -0.00026 0.00082 D34 -3.14042 -0.00013 0.00000 -0.00029 -0.00030 -3.14072 D35 3.14141 0.00000 0.00000 0.00000 0.00001 3.14142 D36 -0.00009 -0.00002 0.00000 -0.00003 -0.00004 -0.00012 D37 0.02402 0.00103 0.00000 0.00226 0.00224 0.02627 D38 0.28335 0.00037 0.00000 0.00082 0.00082 0.28416 D39 -3.08955 0.00037 0.00000 0.00080 0.00079 -3.08876 D40 -2.15500 0.00046 0.00000 0.00100 0.00100 -2.15400 D41 -1.89568 -0.00020 0.00000 -0.00043 -0.00043 -1.89611 D42 1.01461 -0.00021 0.00000 -0.00045 -0.00045 1.01416 D43 2.19743 0.00048 0.00000 0.00105 0.00104 2.19847 D44 2.45675 -0.00018 0.00000 -0.00039 -0.00039 2.45636 D45 -0.91615 -0.00019 0.00000 -0.00041 -0.00041 -0.91656 D46 -0.02615 -0.00115 0.00000 -0.00253 -0.00252 -0.02866 D47 3.11545 0.00469 0.00000 0.01029 0.01024 3.12568 D48 2.14480 -0.00145 0.00000 -0.00318 -0.00314 2.14167 D49 -0.99679 0.00440 0.00000 0.00964 0.00961 -0.98718 D50 -2.19774 -0.00269 0.00000 -0.00590 -0.00586 -2.20359 D51 0.94386 0.00316 0.00000 0.00692 0.00690 0.95075 Item Value Threshold Converged? Maximum Force 0.022794 0.000450 NO RMS Force 0.003930 0.000300 NO Maximum Displacement 0.085082 0.001800 NO RMS Displacement 0.015824 0.001200 NO Predicted change in Energy=-1.525962D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.585909 -0.457527 -0.006793 2 6 0 -3.176724 -0.471825 -0.013209 3 6 0 -2.459030 0.722715 -0.006731 4 6 0 -3.158783 1.937469 0.007272 5 6 0 -4.555860 1.951452 0.014532 6 6 0 -5.279741 0.751054 0.007026 7 6 0 -5.183612 -1.805959 -0.018804 8 6 0 -2.602100 -1.831723 -0.024352 9 1 0 -1.371544 0.715684 -0.012013 10 1 0 -2.605807 2.875590 0.012215 11 1 0 -5.089710 2.900854 0.025174 12 1 0 -6.367642 0.764688 0.011890 13 1 0 -5.850788 -1.975690 0.851395 14 1 0 -1.944532 -2.009314 0.849139 15 1 0 -1.911806 -1.988087 -0.877390 16 1 0 -5.878732 -1.945422 -0.874163 17 16 0 -3.908110 -3.126541 -0.069066 18 8 0 -2.836176 -4.134690 -0.088844 19 8 0 -5.065547 -4.057108 -0.140180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409272 0.000000 3 C 2.432403 1.393575 0.000000 4 C 2.787990 2.409448 1.401955 0.000000 5 C 2.409260 2.788379 2.430420 1.397165 0.000000 6 C 1.393650 2.432801 2.820886 2.430235 1.401790 7 C 1.475012 2.409884 3.717214 4.256038 3.809635 8 C 2.413342 1.476359 2.558501 3.810210 4.258062 9 H 3.421782 2.160753 1.087522 2.165030 3.415800 10 H 3.876962 3.395848 2.157956 1.088980 2.157948 11 H 3.396109 3.877622 3.415521 2.157987 1.089253 12 H 2.160724 3.422215 3.908882 3.416462 2.165866 13 H 2.154350 3.187439 4.418347 4.824132 4.218960 14 H 3.180807 2.150770 2.908814 4.214290 4.816977 15 H 3.201778 2.155429 2.899301 4.212786 4.827682 16 H 2.153498 3.195868 4.423319 4.822021 4.210154 17 S 2.754438 2.754190 4.113452 5.119719 5.119823 18 O 4.073062 3.679439 4.872717 6.081483 6.325277 19 O 3.633845 4.054384 5.445957 6.292253 6.032123 6 7 8 9 10 6 C 0.000000 7 C 2.558949 0.000000 8 C 3.720413 2.581646 0.000000 9 H 3.908403 4.570622 2.829081 0.000000 10 H 3.415202 5.344431 4.707456 2.487807 0.000000 11 H 2.158259 4.707954 5.346768 4.312900 2.484065 12 H 1.087998 2.830387 4.574053 4.996396 4.313620 13 H 2.911045 1.109585 3.367734 5.296470 5.896528 14 H 4.410487 3.359512 1.107665 2.914706 5.000001 15 H 4.430358 3.387485 1.108436 2.889834 4.992834 16 H 2.899356 1.110982 3.386949 5.304670 5.894052 17 S 4.113745 1.836673 1.839624 4.604359 6.142327 18 O 5.463579 3.307318 2.315731 5.067266 7.014792 19 O 4.815181 2.257509 3.321796 6.036690 7.357707 11 12 13 14 15 11 H 0.000000 12 H 2.489276 0.000000 13 H 5.004254 2.912314 0.000000 14 H 5.889041 5.287719 3.906402 0.000000 15 H 5.900461 5.312538 4.301678 1.726969 0.000000 16 H 4.991768 2.892890 1.726049 4.295554 3.967157 17 S 6.142845 4.604076 2.438382 2.438634 2.436123 18 O 7.388525 6.040307 3.825340 2.488386 2.466611 19 O 6.959968 4.996828 2.435596 3.861729 3.843229 16 17 18 19 16 H 0.000000 17 S 2.434456 0.000000 18 O 3.829722 1.471666 0.000000 19 O 2.378912 1.486833 2.231312 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 0.800078 0.701413 0.015301 2 6 0 0.804394 -0.707825 0.006533 3 6 0 2.008273 -1.409545 -0.011249 4 6 0 3.213663 -0.693688 -0.019253 5 6 0 3.209209 0.703437 -0.009658 6 6 0 1.999371 1.411267 0.007221 7 6 0 -0.556162 1.281111 0.030281 8 6 0 -0.547707 -1.300503 0.020416 9 1 0 2.015600 -2.497018 -0.018422 10 1 0 4.158974 -1.234120 -0.033343 11 1 0 4.151459 1.249875 -0.016240 12 1 0 1.998632 2.499244 0.013850 13 1 0 -0.717998 1.944565 0.904819 14 1 0 -0.699727 -1.961784 0.895926 15 1 0 -0.711241 -1.991447 -0.830750 16 1 0 -0.721260 1.975686 -0.820947 17 16 0 -1.860394 -0.011795 0.002990 18 8 0 -2.854397 -1.097037 0.000562 19 8 0 -2.807459 1.133250 -0.048097 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7238244 0.6469109 0.5261024 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 338.0623510186 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 -0.000047 0.000064 Ang= 0.02 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) = 0.129880787748E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 1.0004 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 -0.001056856 -0.000812561 0.000082323 2 6 0.001257076 -0.001027841 -0.000018326 3 6 0.000326081 0.000454419 0.000018643 4 6 0.000157417 -0.000103254 -0.000024516 5 6 -0.000165558 0.000075209 -0.000069075 6 6 -0.000351770 0.000424393 0.000007724 7 6 -0.000419127 0.010823314 0.001740440 8 6 0.000291719 0.003334209 -0.000773011 9 1 0.000109637 -0.000054270 -0.000004960 10 1 -0.000031127 0.000059422 0.000017615 11 1 0.000065738 -0.000045750 0.000025096 12 1 0.000115944 -0.000027131 0.000004260 13 1 0.000319988 -0.000145414 -0.000665462 14 1 0.000205480 -0.000549628 0.000043208 15 1 0.000175322 -0.000050755 0.000136996 16 1 0.000316897 -0.000212107 0.000717891 17 16 -0.012264725 -0.024321923 -0.003121875 18 8 0.005299502 0.007204285 0.002160266 19 8 0.005648364 0.004975384 -0.000277237 ------------------------------------------------------------------- Cartesian Forces: Max 0.024321923 RMS 0.004255113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010978562 RMS 0.001934619 Search for a local minimum. Step number 22 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 6 11 21 20 22 ITU= 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00271 0.01598 0.01670 0.01892 Eigenvalues --- 0.02085 0.02128 0.02133 0.02187 0.02222 Eigenvalues --- 0.02240 0.03895 0.04549 0.05236 0.05478 Eigenvalues --- 0.06470 0.07534 0.08734 0.10634 0.11625 Eigenvalues --- 0.11766 0.15751 0.15974 0.16000 0.16025 Eigenvalues --- 0.18000 0.21989 0.22339 0.23239 0.24416 Eigenvalues --- 0.25132 0.30989 0.33155 0.33555 0.33657 Eigenvalues --- 0.33795 0.34312 0.35500 0.37125 0.37232 Eigenvalues --- 0.37984 0.39850 0.41700 0.41939 0.44824 Eigenvalues --- 0.46082 0.48245 0.51124 0.62924 0.70865 Eigenvalues --- 1.54798 RFO step: Lambda=-1.58105369D-02 EMin= 2.59007804D-04 Quartic linear search produced a step of 0.09557. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.07427695 RMS(Int)= 0.04457594 Iteration 2 RMS(Cart)= 0.01862552 RMS(Int)= 0.01673680 Iteration 3 RMS(Cart)= 0.00527966 RMS(Int)= 0.01153422 Iteration 4 RMS(Cart)= 0.00104546 RMS(Int)= 0.01150932 Iteration 5 RMS(Cart)= 0.00004006 RMS(Int)= 0.01150923 Iteration 6 RMS(Cart)= 0.00000404 RMS(Int)= 0.01150923 Iteration 7 RMS(Cart)= 0.00000017 RMS(Int)= 0.01150923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 0.00009 -0.00012 -0.00404 0.00196 2.66510 R2 2.63362 0.00043 -0.00012 -0.00601 -0.00618 2.62744 R3 2.78737 -0.00087 -0.00041 -0.02934 -0.02745 2.75992 R4 2.63348 0.00048 0.00001 0.00188 0.00185 2.63533 R5 2.78991 -0.00113 -0.00030 -0.01877 -0.01639 2.77353 R6 2.64931 0.00001 -0.00018 -0.01256 -0.01269 2.63662 R7 2.05512 0.00011 0.00004 0.00275 0.00279 2.05791 R8 2.64026 0.00022 0.00011 0.00737 0.00757 2.64783 R9 2.05787 0.00004 0.00001 0.00068 0.00069 2.05856 R10 2.64900 0.00008 -0.00002 -0.00278 -0.00276 2.64624 R11 2.05839 -0.00007 -0.00004 -0.00108 -0.00112 2.05727 R12 2.05602 -0.00012 -0.00008 -0.00323 -0.00330 2.05271 R13 2.09681 -0.00069 0.00011 0.00407 0.00418 2.10100 R14 2.09945 -0.00072 0.00009 0.00299 0.00308 2.10253 R15 3.47081 0.00783 0.00436 0.30271 0.30214 3.77295 R16 2.09318 0.00024 0.00003 -0.00375 -0.00372 2.08946 R17 2.09464 0.00001 -0.00005 -0.00706 -0.00711 2.08753 R18 3.47639 0.00307 0.00016 0.01606 0.01285 3.48924 R19 2.78105 -0.00110 -0.00030 -0.03041 -0.03071 2.75034 R20 2.80971 -0.00750 0.00059 0.03562 0.03622 2.84592 A1 2.10211 -0.00004 0.00010 0.00486 0.00419 2.10630 A2 1.97782 -0.00028 -0.00027 -0.01102 -0.00949 1.96833 A3 2.20325 0.00032 0.00017 0.00617 0.00529 2.20854 A4 2.10163 0.00007 -0.00003 -0.00378 -0.00469 2.09693 A5 1.98076 0.00005 0.00031 0.02809 0.03014 2.01090 A6 2.20080 -0.00012 -0.00027 -0.02432 -0.02554 2.17525 A7 2.07798 -0.00011 0.00000 0.00207 0.00243 2.08041 A8 2.10531 0.00000 0.00000 -0.00213 -0.00231 2.10300 A9 2.09990 0.00011 -0.00001 0.00006 -0.00012 2.09978 A10 2.10345 0.00007 0.00002 0.00043 0.00093 2.10438 A11 2.08636 0.00003 -0.00001 -0.00021 -0.00046 2.08590 A12 2.09337 -0.00009 0.00000 -0.00022 -0.00047 2.09291 A13 2.10339 0.00009 -0.00003 -0.00186 -0.00142 2.10196 A14 2.09307 -0.00008 0.00002 0.00027 0.00005 2.09312 A15 2.08673 -0.00001 0.00001 0.00159 0.00137 2.08810 A16 2.07782 -0.00007 -0.00005 -0.00172 -0.00145 2.07638 A17 2.10449 0.00001 0.00000 -0.00196 -0.00212 2.10237 A18 2.10087 0.00006 0.00005 0.00369 0.00357 2.10444 A19 1.95747 -0.00001 -0.00005 0.00203 0.00517 1.96264 A20 1.95472 -0.00040 -0.00031 -0.00529 -0.00316 1.95157 A21 1.95640 0.00127 0.00026 0.00315 -0.00581 1.95059 A22 1.78073 0.00005 0.00000 -0.00497 -0.00619 1.77454 A23 1.90609 -0.00046 0.00008 0.00490 0.01258 1.91867 A24 1.89989 -0.00060 0.00000 -0.00040 -0.00234 1.89754 A25 1.95281 -0.00094 -0.00052 -0.02535 -0.03517 1.91764 A26 1.95858 -0.00011 -0.00005 0.00010 0.01404 1.97262 A27 1.95217 0.00257 0.00112 0.06139 0.05511 2.00728 A28 1.78704 0.00012 0.00009 0.00774 0.00694 1.79398 A29 1.90474 -0.00084 -0.00022 -0.01592 -0.00482 1.89992 A30 1.90088 -0.00108 -0.00053 -0.03455 -0.04186 1.85903 A31 1.55708 -0.00362 -0.00142 -0.08215 -0.07181 1.48527 A32 3.09160 -0.01098 -0.00478 -0.26979 -0.25716 2.83444 A33 1.48138 0.00447 0.00263 0.14853 0.13149 1.61287 A34 1.53618 -0.00700 -0.00320 -0.17891 -0.14768 1.38850 A35 1.70886 0.00622 0.00202 0.11405 0.08815 1.79701 A36 3.03846 0.00085 0.00122 0.06638 0.05968 3.09814 A37 3.11502 -0.00032 0.00012 0.01158 0.02021 3.13523 D1 -0.00076 0.00013 0.00005 0.00237 0.00454 0.00378 D2 3.13902 -0.00014 -0.00007 -0.00298 -0.00784 3.13117 D3 3.13883 0.00017 0.00008 0.00481 0.01077 -3.13358 D4 -0.00458 -0.00010 -0.00004 -0.00054 -0.00161 -0.00619 D5 -0.00007 -0.00003 0.00000 0.00013 0.00043 0.00036 D6 3.14147 -0.00001 -0.00001 0.00033 0.00111 -3.14061 D7 -3.13938 -0.00007 -0.00003 -0.00263 -0.00670 3.13710 D8 0.00216 -0.00006 -0.00004 -0.00242 -0.00602 -0.00386 D9 2.13385 0.00010 0.00012 0.00065 -0.00478 2.12907 D10 -2.15919 -0.00010 -0.00011 -0.00759 -0.01127 -2.17046 D11 -0.01776 -0.00025 -0.00014 -0.00970 -0.02088 -0.03865 D12 -1.00988 0.00014 0.00015 0.00326 0.00188 -1.00800 D13 0.98026 -0.00005 -0.00008 -0.00499 -0.00460 0.97566 D14 3.12169 -0.00021 -0.00011 -0.00709 -0.01422 3.10747 D15 0.00083 -0.00015 -0.00007 -0.00332 -0.00660 -0.00576 D16 -3.14121 -0.00013 -0.00005 -0.00272 -0.00550 3.13648 D17 -3.13870 0.00016 0.00007 0.00270 0.00696 -3.13174 D18 0.00245 0.00018 0.00009 0.00330 0.00805 0.01050 D19 -2.11838 0.00034 0.00009 0.00701 0.02080 -2.09759 D20 2.16729 0.00086 0.00033 0.01329 0.02581 2.19310 D21 0.02485 0.00045 0.00024 0.01279 0.02816 0.05300 D22 1.02127 0.00005 -0.00005 0.00133 0.00781 1.02908 D23 -0.97623 0.00057 0.00020 0.00760 0.01282 -0.96342 D24 -3.11868 0.00016 0.00011 0.00711 0.01517 -3.10351 D25 -0.00009 0.00007 0.00005 0.00183 0.00379 0.00370 D26 -3.14138 0.00003 0.00002 0.00075 0.00174 -3.13964 D27 -3.14123 0.00004 0.00002 0.00123 0.00269 -3.13854 D28 0.00066 0.00001 -0.00001 0.00015 0.00065 0.00131 D29 -0.00075 0.00003 0.00000 0.00065 0.00117 0.00042 D30 -3.14134 -0.00004 -0.00002 -0.00106 -0.00199 3.13985 D31 3.14055 0.00007 0.00003 0.00174 0.00322 -3.13942 D32 -0.00005 0.00000 0.00001 0.00002 0.00006 0.00001 D33 0.00082 -0.00005 -0.00003 -0.00162 -0.00326 -0.00244 D34 -3.14072 -0.00007 -0.00002 -0.00183 -0.00394 3.13852 D35 3.14142 0.00001 0.00000 0.00008 -0.00012 3.14130 D36 -0.00012 0.00000 0.00000 -0.00012 -0.00080 -0.00092 D37 0.02627 0.00036 0.00021 0.01288 0.02844 0.05471 D38 0.28416 0.00014 0.29795 -0.00299 0.28183 0.56599 D39 -3.08876 0.00068 0.00009 0.00130 0.00823 -3.08053 D40 -2.15400 -0.00018 0.00004 0.00441 0.01656 -2.13745 D41 -1.89611 -0.00040 0.29778 -0.01146 0.26994 -1.62617 D42 1.01416 0.00014 -0.00008 -0.00717 -0.00366 1.01050 D43 2.19847 0.00029 0.00000 0.00800 0.01875 2.21722 D44 2.45636 0.00006 0.29774 -0.00787 0.27214 2.72850 D45 -0.91656 0.00060 -0.00012 -0.00359 -0.00146 -0.91801 D46 -0.02866 -0.00043 -0.00024 -0.01349 -0.03007 -0.05873 D47 3.12568 0.00236 0.00098 0.05459 0.10818 -3.04932 D48 2.14167 -0.00046 -0.00029 -0.01486 -0.04040 2.10127 D49 -0.98718 0.00233 0.00093 0.05322 0.09785 -0.88932 D50 -2.20359 -0.00129 -0.00057 -0.03116 -0.05506 -2.25865 D51 0.95075 0.00151 0.00065 0.03692 0.08319 1.03395 Item Value Threshold Converged? Maximum Force 0.010979 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.430092 0.001800 NO RMS Displacement 0.084195 0.001200 NO Predicted change in Energy=-4.991609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.629068 -0.435310 -0.012266 2 6 0 -3.219940 -0.489760 -0.031508 3 6 0 -2.473320 0.688025 -0.018478 4 6 0 -3.137558 1.914748 0.006688 5 6 0 -4.537664 1.966852 0.023255 6 6 0 -5.291536 0.786791 0.015286 7 6 0 -5.246210 -1.758983 -0.018990 8 6 0 -2.646534 -1.840722 -0.046054 9 1 0 -1.384946 0.652492 -0.028414 10 1 0 -2.559421 2.837980 0.015105 11 1 0 -5.045116 2.929774 0.044493 12 1 0 -6.377019 0.824453 0.030965 13 1 0 -5.907375 -1.923661 0.859554 14 1 0 -2.006399 -1.986931 0.843558 15 1 0 -1.943386 -2.002631 -0.882517 16 1 0 -5.960494 -1.877895 -0.863718 17 16 0 -3.880759 -3.211756 -0.125032 18 8 0 -2.650219 -3.973142 0.030857 19 8 0 -4.935190 -4.284703 -0.195686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410311 0.000000 3 C 2.430878 1.394557 0.000000 4 C 2.783475 2.406222 1.395241 0.000000 5 C 2.404162 2.788249 2.428715 1.401173 0.000000 6 C 1.390379 2.433780 2.820148 2.431457 1.400332 7 C 1.460486 2.390994 3.698211 4.235962 3.792844 8 C 2.430384 1.467687 2.534822 3.787802 4.251916 9 H 3.421682 2.161471 1.089000 2.160132 3.416115 10 H 3.872805 3.392980 2.151941 1.089345 2.161569 11 H 3.391181 3.876888 3.412263 2.161130 1.088659 12 H 2.155042 3.420264 3.906395 3.418105 2.165263 13 H 2.146935 3.173700 4.402792 4.809642 4.208515 14 H 3.165179 2.116588 2.848949 4.147647 4.765774 15 H 3.229044 2.154667 2.875243 4.190775 4.827784 16 H 2.139794 3.182787 4.411208 4.807361 4.194430 17 S 2.877731 2.802622 4.147352 5.181770 5.222211 18 O 4.053882 3.530216 4.664783 5.908074 6.232659 19 O 3.865900 4.167808 5.551597 6.457990 6.268006 6 7 8 9 10 6 C 0.000000 7 C 2.546409 0.000000 8 C 3.728757 2.601102 0.000000 9 H 3.909142 4.552435 2.794286 0.000000 10 H 3.416406 5.324667 4.679913 2.481460 0.000000 11 H 2.157302 4.693497 5.340321 4.311400 2.487564 12 H 1.086250 2.820526 4.585369 4.995387 4.316087 13 H 2.904927 1.111800 3.385275 5.279907 5.881762 14 H 4.378550 3.360405 1.105694 2.848350 4.926656 15 H 4.449386 3.422527 1.104673 2.844474 4.961527 16 H 2.884564 1.112613 3.413545 5.294926 5.880401 17 S 4.242448 1.996559 1.846425 4.601178 6.193939 18 O 5.443691 3.412353 2.133810 4.795928 6.811746 19 O 5.088374 2.550924 3.351624 6.083429 7.511413 11 12 13 14 15 11 H 0.000000 12 H 2.491290 0.000000 13 H 4.996364 2.908480 0.000000 14 H 5.834921 5.259896 3.901521 0.000000 15 H 5.899890 5.337037 4.330619 1.727296 0.000000 16 H 4.977595 2.876914 1.724699 4.308312 4.019088 17 S 6.253228 4.748329 2.595336 2.439588 2.406071 18 O 7.306571 6.075027 3.936518 2.240540 2.284027 19 O 7.219311 5.313541 2.762824 3.864919 3.824981 16 17 18 19 16 H 0.000000 17 S 2.578787 0.000000 18 O 4.018488 1.455417 0.000000 19 O 2.700044 1.505998 2.317214 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 0.853001 0.749141 0.021276 2 6 0 0.791266 -0.659419 -0.012229 3 6 0 1.965399 -1.411622 -0.032046 4 6 0 3.195616 -0.753429 -0.025327 5 6 0 3.254904 0.646150 0.005455 6 6 0 2.078638 1.405559 0.030458 7 6 0 -0.467488 1.372485 0.049038 8 6 0 -0.562494 -1.226325 -0.004735 9 1 0 1.924342 -2.499643 -0.053137 10 1 0 4.115983 -1.335924 -0.042580 11 1 0 4.220532 1.148841 0.012061 12 1 0 2.121930 2.490615 0.057215 13 1 0 -0.610531 2.024675 0.938018 14 1 0 -0.693209 -1.875549 0.880691 15 1 0 -0.745289 -1.919436 -0.845262 16 1 0 -0.600533 2.096595 -0.785151 17 16 0 -1.928824 0.015077 -0.041467 18 8 0 -2.692797 -1.213545 0.116875 19 8 0 -2.997841 1.075215 -0.078089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6732124 0.6339365 0.5160346 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 336.5810768679 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 -0.000673 0.000781 Ang= 0.12 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) = 0.294755894813E-01 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 1.0009 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 0.009268817 -0.007454251 0.000488659 2 6 -0.001327224 0.004736478 -0.001314734 3 6 0.003203127 -0.001858525 -0.000633734 4 6 -0.004637035 0.005171642 0.000214837 5 6 0.002583423 0.000836203 0.000027961 6 6 -0.001597654 0.003736820 -0.000129062 7 6 -0.003878001 -0.037746598 -0.003635196 8 6 -0.000898234 0.021906851 -0.010014003 9 1 -0.000352330 -0.000124646 -0.000008211 10 1 -0.000550224 0.000182623 0.000018128 11 1 0.000224811 0.000005511 -0.000024912 12 1 -0.000713111 0.000422075 0.000036571 13 1 0.007730172 -0.003343893 -0.003199957 14 1 0.001565387 -0.002198781 0.002614773 15 1 0.003287647 0.003381024 -0.001467843 16 1 0.006511308 -0.003485510 0.002987781 17 16 -0.038742418 0.009662757 0.019586451 18 8 -0.006956411 -0.036772769 0.000078951 19 8 0.025277947 0.042942989 -0.005626458 ------------------------------------------------------------------- Cartesian Forces: Max 0.042942989 RMS 0.012114754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048029174 RMS 0.009204304 Search for a local minimum. Step number 23 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 6 11 21 23 22 DE= 1.65D-02 DEPred=-4.99D-03 R=-3.30D+00 Trust test=-3.30D+00 RLast= 7.01D-01 DXMaxT set to 2.52D-01 ITU= -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86302. Iteration 1 RMS(Cart)= 0.03044693 RMS(Int)= 0.02967416 Iteration 2 RMS(Cart)= 0.02463419 RMS(Int)= 0.01049616 Iteration 3 RMS(Cart)= 0.01753146 RMS(Int)= 0.00158364 Iteration 4 RMS(Cart)= 0.00082718 RMS(Int)= 0.00105278 Iteration 5 RMS(Cart)= 0.00001214 RMS(Int)= 0.00105273 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00105273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66510 -0.00334 -0.00169 0.00000 -0.00213 2.66297 R2 2.62744 0.00596 0.00533 0.00000 0.00534 2.63278 R3 2.75992 0.00528 0.02369 0.00000 0.02354 2.78346 R4 2.63533 0.00265 -0.00160 0.00000 -0.00160 2.63373 R5 2.77353 0.00060 0.01414 0.00000 0.01395 2.78747 R6 2.63662 0.00538 0.01095 0.00000 0.01094 2.64757 R7 2.05791 -0.00035 -0.00241 0.00000 -0.00241 2.05550 R8 2.64783 -0.00282 -0.00654 0.00000 -0.00655 2.64129 R9 2.05856 -0.00014 -0.00059 0.00000 -0.00059 2.05797 R10 2.64624 0.00116 0.00238 0.00000 0.00237 2.64862 R11 2.05727 -0.00010 0.00097 0.00000 0.00097 2.05824 R12 2.05271 0.00073 0.00285 0.00000 0.00285 2.05557 R13 2.10100 -0.00663 -0.00361 0.00000 -0.00361 2.09739 R14 2.10253 -0.00608 -0.00266 0.00000 -0.00266 2.09987 R15 3.77295 -0.03942 -0.26075 0.00000 -0.26039 3.51256 R16 2.08946 0.00330 0.00321 0.00000 0.00321 2.09267 R17 2.08753 0.00271 0.00614 0.00000 0.00614 2.09367 R18 3.48924 0.02206 -0.01109 0.00000 -0.01083 3.47841 R19 2.75034 0.01336 0.02650 0.00000 0.02650 2.77684 R20 2.84592 -0.04803 -0.03126 0.00000 -0.03126 2.81467 A1 2.10630 -0.00224 -0.00362 0.00000 -0.00357 2.10273 A2 1.96833 0.00438 0.00819 0.00000 0.00809 1.97643 A3 2.20854 -0.00213 -0.00457 0.00000 -0.00452 2.20403 A4 2.09693 0.00177 0.00405 0.00000 0.00412 2.10105 A5 2.01090 -0.00711 -0.02601 0.00000 -0.02613 1.98477 A6 2.17525 0.00536 0.02204 0.00000 0.02211 2.19736 A7 2.08041 -0.00055 -0.00210 0.00000 -0.00212 2.07829 A8 2.10300 0.00014 0.00199 0.00000 0.00200 2.10500 A9 2.09978 0.00042 0.00011 0.00000 0.00012 2.09989 A10 2.10438 -0.00061 -0.00080 0.00000 -0.00084 2.10354 A11 2.08590 0.00089 0.00040 0.00000 0.00042 2.08632 A12 2.09291 -0.00027 0.00040 0.00000 0.00042 2.09333 A13 2.10196 0.00038 0.00123 0.00000 0.00119 2.10316 A14 2.09312 -0.00040 -0.00004 0.00000 -0.00003 2.09309 A15 2.08810 0.00002 -0.00118 0.00000 -0.00117 2.08694 A16 2.07638 0.00126 0.00125 0.00000 0.00123 2.07761 A17 2.10237 -0.00022 0.00183 0.00000 0.00184 2.10421 A18 2.10444 -0.00104 -0.00308 0.00000 -0.00307 2.10137 A19 1.96264 0.00258 -0.00446 0.00000 -0.00497 1.95767 A20 1.95157 -0.00068 0.00272 0.00000 0.00278 1.95435 A21 1.95059 0.00569 0.00501 0.00000 0.00575 1.95634 A22 1.77454 0.00291 0.00534 0.00000 0.00544 1.77998 A23 1.91867 -0.00799 -0.01085 0.00000 -0.01141 1.90725 A24 1.89754 -0.00325 0.00202 0.00000 0.00213 1.89968 A25 1.91764 0.00440 0.03035 0.00000 0.03150 1.94914 A26 1.97262 -0.00323 -0.01212 0.00000 -0.01362 1.95900 A27 2.00728 -0.00471 -0.04756 0.00000 -0.04704 1.96024 A28 1.79398 -0.00085 -0.00599 0.00000 -0.00592 1.78806 A29 1.89992 -0.00250 0.00416 0.00000 0.00305 1.90297 A30 1.85903 0.00727 0.03612 0.00000 0.03692 1.89595 A31 1.48527 0.00220 0.06197 0.00000 0.06106 1.54633 A32 2.83444 0.03591 0.22193 0.00000 0.22185 3.05629 A33 1.61287 -0.02223 -0.11348 0.00000 -0.11202 1.50085 A34 1.38850 0.03064 0.12745 0.00000 0.12512 1.51362 A35 1.79701 -0.00922 -0.07607 0.00000 -0.07407 1.72294 A36 3.09814 -0.02004 -0.05150 0.00000 -0.05096 3.04719 A37 3.13523 -0.01069 -0.01744 0.00000 -0.01811 3.11713 D1 0.00378 -0.00012 -0.00392 0.00000 -0.00419 -0.00041 D2 3.13117 0.00126 0.00677 0.00000 0.00720 3.13838 D3 -3.13358 -0.00179 -0.00930 0.00000 -0.00982 3.13978 D4 -0.00619 -0.00040 0.00139 0.00000 0.00157 -0.00462 D5 0.00036 -0.00046 -0.00037 0.00000 -0.00034 0.00002 D6 -3.14061 -0.00053 -0.00096 0.00000 -0.00098 -3.14159 D7 3.13710 0.00147 0.00578 0.00000 0.00611 -3.13997 D8 -0.00386 0.00140 0.00520 0.00000 0.00547 0.00161 D9 2.12907 -0.00017 0.00413 0.00000 0.00444 2.13351 D10 -2.17046 0.00463 0.00972 0.00000 0.00988 -2.16058 D11 -0.03865 0.00405 0.01802 0.00000 0.01890 -0.01975 D12 -1.00800 -0.00195 -0.00162 0.00000 -0.00159 -1.00959 D13 0.97566 0.00285 0.00397 0.00000 0.00385 0.97951 D14 3.10747 0.00227 0.01227 0.00000 0.01287 3.12034 D15 -0.00576 0.00061 0.00569 0.00000 0.00604 0.00027 D16 3.13648 0.00047 0.00475 0.00000 0.00504 3.14151 D17 -3.13174 -0.00080 -0.00600 0.00000 -0.00641 -3.13815 D18 0.01050 -0.00094 -0.00695 0.00000 -0.00741 0.00309 D19 -2.09759 -0.00153 -0.01795 0.00000 -0.01933 -2.11691 D20 2.19310 -0.00136 -0.02227 0.00000 -0.02355 2.16955 D21 0.05300 -0.00483 -0.02430 0.00000 -0.02577 0.02724 D22 1.02908 -0.00012 -0.00674 0.00000 -0.00739 1.02169 D23 -0.96342 0.00005 -0.01106 0.00000 -0.01161 -0.97503 D24 -3.10351 -0.00342 -0.01309 0.00000 -0.01383 -3.11734 D25 0.00370 -0.00053 -0.00327 0.00000 -0.00345 0.00025 D26 -3.13964 -0.00023 -0.00151 0.00000 -0.00161 -3.14124 D27 -3.13854 -0.00039 -0.00233 0.00000 -0.00245 -3.14099 D28 0.00131 -0.00009 -0.00056 0.00000 -0.00061 0.00070 D29 0.00042 -0.00005 -0.00101 0.00000 -0.00107 -0.00065 D30 3.13985 0.00035 0.00172 0.00000 0.00179 -3.14155 D31 -3.13942 -0.00035 -0.00278 0.00000 -0.00292 3.14085 D32 0.00001 0.00005 -0.00005 0.00000 -0.00006 -0.00005 D33 -0.00244 0.00054 0.00282 0.00000 0.00295 0.00051 D34 3.13852 0.00062 0.00340 0.00000 0.00359 -3.14107 D35 3.14130 0.00014 0.00010 0.00000 0.00011 3.14141 D36 -0.00092 0.00022 0.00069 0.00000 0.00075 -0.00017 D37 0.05471 -0.00546 -0.02455 0.00000 -0.02585 0.02886 D38 0.56599 0.00538 -0.24322 0.00000 -0.24319 0.32280 D39 -3.08053 0.00523 -0.00710 0.00000 -0.00774 -3.08827 D40 -2.13745 -0.00699 -0.01429 0.00000 -0.01504 -2.15249 D41 -1.62617 0.00385 -0.23296 0.00000 -0.23239 -1.85855 D42 1.01050 0.00370 0.00315 0.00000 0.00306 1.01357 D43 2.21722 -0.00477 -0.01619 0.00000 -0.01683 2.20039 D44 2.72850 0.00607 -0.23486 0.00000 -0.23417 2.49433 D45 -0.91801 0.00592 0.00126 0.00000 0.00128 -0.91674 D46 -0.05873 0.00535 0.02595 0.00000 0.02740 -0.03133 D47 -3.04932 -0.00979 -0.09336 0.00000 -0.09887 3.13499 D48 2.10127 0.00578 0.03486 0.00000 0.03734 2.13861 D49 -0.88932 -0.00936 -0.08445 0.00000 -0.08893 -0.97825 D50 -2.25865 0.00715 0.04751 0.00000 0.04985 -2.20880 D51 1.03395 -0.00800 -0.07180 0.00000 -0.07643 0.95752 Item Value Threshold Converged? Maximum Force 0.048029 0.000450 NO RMS Force 0.009204 0.000300 NO Maximum Displacement 0.367104 0.001800 NO RMS Displacement 0.072438 0.001200 NO Predicted change in Energy=-2.665917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.592030 -0.454211 -0.007239 2 6 0 -3.183012 -0.474310 -0.014899 3 6 0 -2.461014 0.717791 -0.008042 4 6 0 -3.155613 1.934426 0.006889 5 6 0 -4.553161 1.953923 0.015116 6 6 0 -5.281396 0.756397 0.007770 7 6 0 -5.192566 -1.799121 -0.018570 8 6 0 -2.609045 -1.833079 -0.026343 9 1 0 -1.373363 0.706575 -0.013843 10 1 0 -2.598954 2.870423 0.011999 11 1 0 -5.083238 2.905333 0.026672 12 1 0 -6.369004 0.773522 0.013704 13 1 0 -5.859398 -1.967323 0.852576 14 1 0 -1.952832 -2.007310 0.848500 15 1 0 -1.917977 -1.989258 -0.878118 16 1 0 -5.889950 -1.935944 -0.872801 17 16 0 -3.905408 -3.138965 -0.073836 18 8 0 -2.805016 -4.112809 -0.078119 19 8 0 -5.049179 -4.090440 -0.144317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409182 0.000000 3 C 2.432040 1.393712 0.000000 4 C 2.787306 2.408990 1.401032 0.000000 5 C 2.408551 2.788284 2.430152 1.397708 0.000000 6 C 1.393205 2.432770 2.820691 2.430371 1.401588 7 C 1.472941 2.406958 3.714341 4.253139 3.807271 8 C 2.415341 1.475067 2.555228 3.807090 4.257076 9 H 3.421590 2.160860 1.087724 2.164362 3.415821 10 H 3.876327 3.395451 2.157140 1.089030 2.158450 11 H 3.395434 3.877445 3.415055 2.158423 1.089172 12 H 2.159954 3.421761 3.908447 3.416668 2.165787 13 H 2.152908 3.185066 4.415826 4.821751 4.217081 14 H 3.179586 2.146832 2.901394 4.206218 4.811196 15 H 3.203960 2.154188 2.894829 4.208357 4.826048 16 H 2.151588 3.193726 4.421281 4.819773 4.207906 17 S 2.771966 2.761470 4.118880 5.129133 5.134687 18 O 4.072320 3.658628 4.843341 6.057986 6.314266 19 O 3.667416 4.071330 5.462258 6.317235 6.066777 6 7 8 9 10 6 C 0.000000 7 C 2.557196 0.000000 8 C 3.721291 2.583756 0.000000 9 H 3.908410 4.567805 2.824342 0.000000 10 H 3.415351 5.341572 4.703669 2.486962 0.000000 11 H 2.158137 4.705942 5.345745 4.312696 2.484573 12 H 1.087759 2.829053 4.575288 4.996165 4.313962 13 H 2.909714 1.109889 3.369765 5.293857 5.894137 14 H 4.407294 3.360212 1.107395 2.905957 4.990940 15 H 4.431253 3.390856 1.107920 2.882896 4.987237 16 H 2.897317 1.111205 3.389899 5.302855 5.891918 17 S 4.132051 1.858767 1.840693 4.604674 6.150361 18 O 5.463424 3.325221 2.288724 5.027944 6.986853 19 O 4.854779 2.299243 3.326237 6.044832 7.381169 11 12 13 14 15 11 H 0.000000 12 H 2.489575 0.000000 13 H 5.002732 2.911295 0.000000 14 H 5.882933 5.285119 3.906773 0.000000 15 H 5.898690 5.314126 4.304716 1.727065 0.000000 16 H 4.989770 2.890777 1.725933 4.297542 3.972335 17 S 6.158809 4.624340 2.459484 2.438012 2.432813 18 O 7.379404 6.048692 3.846889 2.453155 2.436454 19 O 6.997946 5.042324 2.481507 3.861669 3.841596 16 17 18 19 16 H 0.000000 17 S 2.454386 0.000000 18 O 3.858378 1.469440 0.000000 19 O 2.424755 1.489458 2.245251 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 0.807866 0.708191 0.015662 2 6 0 0.802560 -0.700941 0.005024 3 6 0 2.002160 -1.410222 -0.012707 4 6 0 3.211425 -0.702747 -0.019455 5 6 0 3.216261 0.694908 -0.008266 6 6 0 2.011162 1.410369 0.009096 7 6 0 -0.543304 1.294401 0.031561 8 6 0 -0.550018 -1.289312 0.018271 9 1 0 2.002364 -2.497916 -0.020889 10 1 0 4.153196 -1.249422 -0.033626 11 1 0 4.162046 1.235055 -0.013692 12 1 0 2.016869 2.498082 0.017298 13 1 0 -0.701806 1.957500 0.907362 14 1 0 -0.700450 -1.949251 0.894726 15 1 0 -0.715190 -1.980141 -0.832000 16 1 0 -0.703891 1.992153 -0.818222 17 16 0 -1.870244 -0.006822 -0.001072 18 8 0 -2.832271 -1.117506 0.010696 19 8 0 -2.834967 1.126908 -0.050561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7152874 0.6450233 0.5245422 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 337.8197917424 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 Lowest energy guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000078 -0.000046 0.000153 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000606 -0.000618 Ang= 0.10 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) = 0.123998475871E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0004 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 0.000244022 -0.001932347 0.000110554 2 6 0.001104446 -0.000273245 -0.000114304 3 6 0.000732445 0.000205570 -0.000034955 4 6 -0.000481330 0.000581199 -0.000003889 5 6 0.000179847 0.000173548 -0.000057362 6 6 -0.000568127 0.000893081 -0.000007885 7 6 -0.000125295 0.001383309 0.001038068 8 6 0.000030655 0.005497080 -0.001390283 9 1 0.000045430 -0.000068911 -0.000005195 10 1 -0.000103447 0.000074155 0.000016569 11 1 0.000087687 -0.000041540 0.000020121 12 1 0.000004765 0.000036493 0.000007136 13 1 0.001484932 -0.000722089 -0.001124263 14 1 0.000394379 -0.000780712 0.000275179 15 1 0.000567837 0.000174409 -0.000060479 16 1 0.001381742 -0.000819558 0.001163546 17 16 -0.016432943 -0.017919339 -0.000853513 18 8 0.002002504 0.001824655 0.001675495 19 8 0.009450452 0.011714242 -0.000654543 ------------------------------------------------------------------- Cartesian Forces: Max 0.017919339 RMS 0.003930865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014709264 RMS 0.001694058 Search for a local minimum. Step number 24 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 6 11 21 22 24 ITU= 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.01586 0.01668 0.01888 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02222 0.02240 Eigenvalues --- 0.03818 0.04169 0.04892 0.05274 0.05557 Eigenvalues --- 0.06454 0.08176 0.10485 0.11629 0.11788 Eigenvalues --- 0.15715 0.15890 0.15999 0.16020 0.16172 Eigenvalues --- 0.20103 0.21690 0.22021 0.23197 0.24193 Eigenvalues --- 0.28401 0.28983 0.32357 0.33509 0.33655 Eigenvalues --- 0.33781 0.33895 0.35794 0.37111 0.37214 Eigenvalues --- 0.37453 0.38647 0.41796 0.42450 0.44569 Eigenvalues --- 0.46094 0.47861 0.50451 0.53287 0.68653 Eigenvalues --- 0.89595 RFO step: Lambda=-8.92329941D-04 EMin= 3.90066198D-04 Quartic linear search produced a step of 0.02649. Iteration 1 RMS(Cart)= 0.00578571 RMS(Int)= 0.00240514 Iteration 2 RMS(Cart)= 0.00028798 RMS(Int)= 0.00019191 Iteration 3 RMS(Cart)= 0.00000462 RMS(Int)= 0.00019189 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66297 0.00005 0.00000 0.00135 0.00134 2.66431 R2 2.63278 0.00119 -0.00002 0.00614 0.00612 2.63889 R3 2.78346 0.00003 -0.00010 -0.00787 -0.00799 2.77547 R4 2.63373 0.00078 0.00001 0.00445 0.00446 2.63819 R5 2.78747 -0.00093 -0.00006 -0.00288 -0.00293 2.78454 R6 2.64757 0.00073 -0.00005 -0.00236 -0.00240 2.64517 R7 2.05550 0.00005 0.00001 -0.00014 -0.00013 2.05537 R8 2.64129 -0.00013 0.00003 0.00221 0.00224 2.64352 R9 2.05797 0.00001 0.00000 -0.00018 -0.00017 2.05779 R10 2.64862 0.00025 -0.00001 -0.00391 -0.00392 2.64470 R11 2.05824 -0.00008 0.00000 -0.00015 -0.00016 2.05808 R12 2.05557 0.00000 -0.00001 0.00006 0.00005 2.05561 R13 2.09739 -0.00167 0.00002 -0.00926 -0.00925 2.08814 R14 2.09987 -0.00166 0.00001 -0.00991 -0.00990 2.08998 R15 3.51256 -0.00185 0.00111 0.03567 0.03678 3.54934 R16 2.09267 0.00057 -0.00001 -0.00525 -0.00527 2.08741 R17 2.09367 0.00038 -0.00003 -0.00545 -0.00547 2.08819 R18 3.47841 0.00480 0.00005 0.02323 0.02329 3.50169 R19 2.77684 0.00029 -0.00011 -0.01771 -0.01782 2.75902 R20 2.81467 -0.01471 0.00013 -0.03681 -0.03667 2.77799 A1 2.10273 -0.00042 0.00002 -0.00168 -0.00165 2.10108 A2 1.97643 0.00045 -0.00004 0.00593 0.00586 1.98229 A3 2.20403 -0.00003 0.00002 -0.00426 -0.00422 2.19981 A4 2.10105 0.00033 -0.00002 -0.00122 -0.00123 2.09982 A5 1.98477 -0.00116 0.00011 0.00356 0.00366 1.98843 A6 2.19736 0.00083 -0.00009 -0.00234 -0.00242 2.19494 A7 2.07829 -0.00021 0.00001 0.00108 0.00109 2.07937 A8 2.10500 0.00004 -0.00001 -0.00297 -0.00298 2.10202 A9 2.09989 0.00018 0.00000 0.00189 0.00189 2.10179 A10 2.10354 0.00002 0.00000 0.00031 0.00031 2.10385 A11 2.08632 0.00012 0.00000 0.00174 0.00173 2.08805 A12 2.09333 -0.00014 0.00000 -0.00204 -0.00204 2.09128 A13 2.10316 0.00019 -0.00001 0.00018 0.00017 2.10333 A14 2.09309 -0.00015 0.00000 -0.00170 -0.00169 2.09140 A15 2.08694 -0.00004 0.00001 0.00151 0.00152 2.08846 A16 2.07761 0.00010 -0.00001 0.00133 0.00132 2.07892 A17 2.10421 -0.00001 -0.00001 -0.00271 -0.00271 2.10150 A18 2.10137 -0.00009 0.00001 0.00138 0.00139 2.10276 A19 1.95767 0.00040 0.00001 0.01435 0.01425 1.97192 A20 1.95435 -0.00004 -0.00001 0.01297 0.01295 1.96730 A21 1.95634 0.00155 0.00000 -0.00217 -0.00216 1.95418 A22 1.77998 0.00043 -0.00002 0.00456 0.00424 1.78422 A23 1.90725 -0.00138 0.00003 -0.01672 -0.01675 1.89050 A24 1.89968 -0.00116 -0.00001 -0.01367 -0.01361 1.88607 A25 1.94914 -0.00001 -0.00010 0.01147 0.01160 1.96074 A26 1.95900 -0.00011 0.00001 0.00570 0.00547 1.96447 A27 1.96024 0.00084 0.00021 0.00092 0.00113 1.96137 A28 1.78806 -0.00013 0.00003 0.00029 0.00021 1.78827 A29 1.90297 -0.00071 -0.00005 -0.01394 -0.01415 1.88882 A30 1.89595 -0.00001 -0.00013 -0.00539 -0.00537 1.89058 A31 1.54633 -0.00167 -0.00028 -0.00793 -0.00821 1.53812 A32 3.05629 -0.00289 -0.00094 -0.00807 -0.00955 3.04674 A33 1.50085 -0.00124 0.00052 -0.00452 -0.00408 1.49677 A34 1.51362 -0.00109 -0.00060 -0.00323 -0.00385 1.50977 A35 1.72294 0.00405 0.00037 0.01593 0.01615 1.73908 A36 3.04719 -0.00291 0.00023 -0.01245 -0.01229 3.03489 A37 3.11713 -0.00120 0.00006 -0.01991 -0.01997 3.09715 D1 -0.00041 0.00010 0.00001 0.00059 0.00056 0.00015 D2 3.13838 0.00000 -0.00002 0.00309 0.00316 3.14154 D3 3.13978 0.00003 0.00003 -0.00294 -0.00301 3.13677 D4 -0.00462 -0.00007 0.00000 -0.00044 -0.00041 -0.00503 D5 0.00002 -0.00006 0.00000 -0.00097 -0.00097 -0.00095 D6 -3.14159 -0.00004 0.00000 -0.00116 -0.00116 3.14044 D7 -3.13997 0.00002 -0.00002 0.00304 0.00307 -3.13690 D8 0.00161 0.00004 -0.00001 0.00285 0.00288 0.00449 D9 2.13351 -0.00025 -0.00001 -0.00702 -0.00706 2.12645 D10 -2.16058 0.00051 -0.00004 0.01571 0.01580 -2.14478 D11 -0.01975 0.00010 -0.00005 0.00582 0.00595 -0.01381 D12 -1.00959 -0.00032 0.00001 -0.01078 -0.01087 -1.02045 D13 0.97951 0.00044 -0.00002 0.01194 0.01200 0.99151 D14 3.12034 0.00003 -0.00004 0.00205 0.00214 3.12248 D15 0.00027 -0.00008 -0.00001 0.00025 0.00029 0.00056 D16 3.14151 -0.00006 -0.00001 0.00043 0.00047 -3.14120 D17 -3.13815 0.00004 0.00001 -0.00258 -0.00265 -3.14080 D18 0.00309 0.00005 0.00002 -0.00240 -0.00247 0.00062 D19 -2.11691 0.00026 0.00004 0.00391 0.00374 -2.11317 D20 2.16955 0.00049 0.00006 -0.00722 -0.00742 2.16213 D21 0.02724 -0.00005 0.00006 -0.00511 -0.00532 0.02192 D22 1.02169 0.00015 0.00001 0.00657 0.00651 1.02820 D23 -0.97503 0.00039 0.00003 -0.00457 -0.00465 -0.97969 D24 -3.11734 -0.00015 0.00004 -0.00245 -0.00255 -3.11989 D25 0.00025 0.00001 0.00001 -0.00070 -0.00072 -0.00047 D26 -3.14124 0.00001 0.00000 -0.00063 -0.00064 3.14130 D27 -3.14099 0.00000 0.00001 -0.00088 -0.00090 3.14129 D28 0.00070 -0.00001 0.00000 -0.00081 -0.00082 -0.00012 D29 -0.00065 0.00003 0.00000 0.00032 0.00031 -0.00034 D30 -3.14155 0.00000 -0.00001 0.00002 0.00003 -3.14151 D31 3.14085 0.00003 0.00001 0.00024 0.00023 3.14107 D32 -0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00010 D33 0.00051 -0.00001 -0.00001 0.00052 0.00054 0.00104 D34 -3.14107 -0.00002 -0.00001 0.00071 0.00073 -3.14035 D35 3.14141 0.00003 0.00000 0.00081 0.00081 -3.14096 D36 -0.00017 0.00001 0.00000 0.00100 0.00100 0.00083 D37 0.02886 -0.00014 0.00007 -0.00731 -0.00747 0.02139 D38 0.32280 0.00017 0.00102 -0.14651 -0.14547 0.17733 D39 -3.08827 0.00107 0.00001 0.01260 0.01250 -3.07576 D40 -2.15249 -0.00073 0.00004 -0.01194 -0.01199 -2.16448 D41 -1.85855 -0.00042 0.00100 -0.15114 -0.14999 -2.00854 D42 1.01357 0.00047 -0.00002 0.00797 0.00798 1.02155 D43 2.20039 0.00003 0.00005 -0.00211 -0.00223 2.19816 D44 2.49433 0.00034 0.00101 -0.14131 -0.14023 2.35410 D45 -0.91674 0.00124 0.00000 0.01779 0.01775 -0.89899 D46 -0.03133 0.00009 -0.00007 0.00705 0.00724 -0.02409 D47 3.13499 0.00095 0.00025 -0.00199 -0.00275 3.13224 D48 2.13861 0.00016 -0.00008 0.01224 0.01258 2.15119 D49 -0.97825 0.00102 0.00024 0.00321 0.00259 -0.97566 D50 -2.20880 -0.00035 -0.00014 0.00303 0.00337 -2.20544 D51 0.95752 0.00052 0.00018 -0.00600 -0.00662 0.95089 Item Value Threshold Converged? Maximum Force 0.014709 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.023232 0.001800 NO RMS Displacement 0.005778 0.001200 NO Predicted change in Energy=-4.610056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.593356 -0.454696 -0.003604 2 6 0 -3.183642 -0.475330 -0.012211 3 6 0 -2.461457 0.719426 -0.007971 4 6 0 -3.155151 1.935130 0.005600 5 6 0 -4.553869 1.955398 0.014251 6 6 0 -5.281869 0.760145 0.009063 7 6 0 -5.200531 -1.791970 -0.016049 8 6 0 -2.605836 -1.830771 -0.025128 9 1 0 -1.373909 0.705907 -0.014960 10 1 0 -2.599954 2.871895 0.009269 11 1 0 -5.081784 2.907927 0.024715 12 1 0 -6.369514 0.776535 0.014627 13 1 0 -5.862370 -1.973383 0.850017 14 1 0 -1.950809 -2.016310 0.844742 15 1 0 -1.921393 -1.991669 -0.877612 16 1 0 -5.886553 -1.941640 -0.870530 17 16 0 -3.905244 -3.151259 -0.064090 18 8 0 -2.803915 -4.109663 -0.077041 19 8 0 -5.041002 -4.080053 -0.155990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409891 0.000000 3 C 2.433840 1.396070 0.000000 4 C 2.789227 2.410695 1.399761 0.000000 5 C 2.410484 2.790460 2.430290 1.398892 0.000000 6 C 1.396442 2.435038 2.820758 2.429718 1.399514 7 C 1.468713 2.408609 3.716141 4.251509 3.802875 8 C 2.417495 1.473514 2.554338 3.805877 4.258105 9 H 3.422275 2.161126 1.087655 2.164310 3.416757 10 H 3.878147 3.397804 2.156989 1.088938 2.158188 11 H 3.398029 3.879528 3.414194 2.158382 1.089089 12 H 2.161249 3.423108 3.908540 3.416804 2.164782 13 H 2.155337 3.187975 4.421943 4.828929 4.224453 14 H 3.184554 2.151479 2.910693 4.215267 4.820799 15 H 3.203992 2.154408 2.897927 4.209748 4.827494 16 H 2.152888 3.192571 4.422281 4.822605 4.212576 17 S 2.783633 2.772002 4.131571 5.141873 5.148281 18 O 4.070169 3.654691 4.841709 6.055553 6.313132 19 O 3.656067 4.057646 5.450777 6.305948 6.057471 6 7 8 9 10 6 C 0.000000 7 C 2.553535 0.000000 8 C 3.724939 2.595001 0.000000 9 H 3.908411 4.569730 2.820015 0.000000 10 H 3.413526 5.339970 4.702795 2.489031 0.000000 11 H 2.157139 4.701574 5.346780 4.312633 2.482140 12 H 1.087782 2.822177 4.578744 4.996192 4.312789 13 H 2.918281 1.104994 3.375090 5.298403 5.901436 14 H 4.416223 3.369270 1.104607 2.912450 5.001395 15 H 4.432999 3.396309 1.105025 2.884584 4.990116 16 H 2.904991 1.105968 3.389706 5.301459 5.894566 17 S 4.147232 1.878228 1.853016 4.613871 6.163404 18 O 5.464678 3.334545 2.288073 5.023792 6.985070 19 O 4.848998 2.297903 3.317594 6.030993 7.369913 11 12 13 14 15 11 H 0.000000 12 H 2.490218 0.000000 13 H 5.011749 2.918411 0.000000 14 H 5.892670 5.292828 3.911801 0.000000 15 H 5.899857 5.314586 4.303062 1.722781 0.000000 16 H 4.996742 2.899178 1.721010 4.293928 3.965483 17 S 6.172996 4.637498 2.460351 2.435960 2.437649 18 O 7.378727 6.049531 3.844123 2.441229 2.430155 19 O 6.990436 5.037907 2.474824 3.848349 3.822832 16 17 18 19 16 H 0.000000 17 S 2.457460 0.000000 18 O 3.851312 1.460011 0.000000 19 O 2.407974 1.470051 2.238676 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 0.808380 0.708858 0.018643 2 6 0 0.800863 -0.700958 0.006064 3 6 0 2.002233 -1.411799 -0.014576 4 6 0 3.211389 -0.706660 -0.021900 5 6 0 3.218643 0.692157 -0.009304 6 6 0 2.016704 1.408811 0.010416 7 6 0 -0.534549 1.303369 0.033424 8 6 0 -0.549077 -1.291540 0.017049 9 1 0 1.998827 -2.499402 -0.024675 10 1 0 4.153242 -1.252965 -0.037705 11 1 0 4.166185 1.229040 -0.015260 12 1 0 2.022952 2.496541 0.019035 13 1 0 -0.705716 1.960931 0.904818 14 1 0 -0.711895 -1.950830 0.888246 15 1 0 -0.719674 -1.974987 -0.834348 16 1 0 -0.706865 1.990432 -0.815939 17 16 0 -1.882246 -0.004593 0.007144 18 8 0 -2.830308 -1.114912 0.008949 19 8 0 -2.823272 1.122576 -0.063620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7133641 0.6445282 0.5241582 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 337.8751791010 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000027 0.000504 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) = 0.120803817342E-01 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0004 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 0.000889768 0.001265424 -0.000063089 2 6 0.000308123 0.000873405 -0.000019247 3 6 0.000077327 -0.001185426 0.000023803 4 6 -0.000772695 0.000689148 0.000014123 5 6 0.000894975 0.000720493 0.000003380 6 6 0.000031141 -0.001447746 0.000036474 7 6 0.003776478 -0.004030622 0.002497955 8 6 -0.002824050 0.002538887 -0.000596990 9 1 0.000019237 0.000028740 -0.000000247 10 1 0.000001762 0.000026890 -0.000001656 11 1 0.000029582 -0.000020469 -0.000003001 12 1 0.000073939 0.000007013 0.000011181 13 1 0.000224197 0.000275916 0.000382915 14 1 0.001073117 0.000196595 0.001174643 15 1 0.000945190 0.000408535 -0.001080982 16 1 0.000242145 -0.000101152 -0.000550022 17 16 -0.011552874 0.002037821 -0.004496639 18 8 0.007638323 -0.004193179 0.003103804 19 8 -0.001075687 0.001909726 -0.000436407 ------------------------------------------------------------------- Cartesian Forces: Max 0.011552874 RMS 0.002349061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008486833 RMS 0.001161813 Search for a local minimum. Step number 25 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 11 21 22 24 25 DE= -3.19D-04 DEPred=-4.61D-04 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 4.2426D-01 8.0216D-01 Trust test= 6.93D-01 RLast= 2.67D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 ITU= 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.01592 0.01669 0.01885 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02221 0.02240 Eigenvalues --- 0.03773 0.04427 0.05209 0.05315 0.06296 Eigenvalues --- 0.06464 0.08088 0.10445 0.11631 0.11774 Eigenvalues --- 0.12427 0.15748 0.15959 0.15999 0.16023 Eigenvalues --- 0.19376 0.21946 0.22104 0.23239 0.24289 Eigenvalues --- 0.27685 0.31618 0.31885 0.33503 0.33655 Eigenvalues --- 0.33781 0.33857 0.35752 0.37117 0.37208 Eigenvalues --- 0.37409 0.39220 0.41803 0.42369 0.44609 Eigenvalues --- 0.46179 0.47801 0.50496 0.58120 0.68389 Eigenvalues --- 0.85376 RFO step: Lambda=-3.81841587D-04 EMin= 8.60521368D-04 Quartic linear search produced a step of -0.22513. Iteration 1 RMS(Cart)= 0.00715410 RMS(Int)= 0.00606275 Iteration 2 RMS(Cart)= 0.00082487 RMS(Int)= 0.00045533 Iteration 3 RMS(Cart)= 0.00002814 RMS(Int)= 0.00045491 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00045491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66431 -0.00170 -0.00030 -0.00119 -0.00117 2.66314 R2 2.63889 -0.00076 -0.00138 -0.00288 -0.00426 2.63463 R3 2.77547 0.00119 0.00180 0.00188 0.00381 2.77928 R4 2.63819 -0.00055 -0.00100 -0.00017 -0.00117 2.63702 R5 2.78454 -0.00120 0.00066 -0.00488 -0.00410 2.78043 R6 2.64517 0.00061 0.00054 0.00077 0.00131 2.64648 R7 2.05537 0.00002 0.00003 -0.00086 -0.00083 2.05454 R8 2.64352 -0.00056 -0.00050 -0.00046 -0.00096 2.64256 R9 2.05779 0.00002 0.00004 -0.00009 -0.00005 2.05774 R10 2.64470 0.00091 0.00088 0.00181 0.00269 2.64739 R11 2.05808 -0.00003 0.00004 -0.00040 -0.00037 2.05771 R12 2.05561 -0.00007 -0.00001 -0.00154 -0.00155 2.05406 R13 2.08814 0.00012 0.00208 0.00132 0.00340 2.09154 R14 2.08998 0.00029 0.00223 0.00154 0.00377 2.09374 R15 3.54934 -0.00438 -0.00828 0.00916 0.00065 3.54999 R16 2.08741 0.00153 0.00119 0.00548 0.00667 2.09407 R17 2.08819 0.00136 0.00123 0.00420 0.00543 2.09362 R18 3.50169 0.00263 -0.00524 0.00734 0.00189 3.50358 R19 2.75902 0.00849 0.00401 0.00809 0.01210 2.77112 R20 2.77799 -0.00035 0.00826 -0.01104 -0.00278 2.77521 A1 2.10108 -0.00009 0.00037 -0.00029 0.00004 2.10111 A2 1.98229 -0.00003 -0.00132 -0.00171 -0.00290 1.97939 A3 2.19981 0.00012 0.00095 0.00199 0.00286 2.20267 A4 2.09982 0.00073 0.00028 0.00280 0.00303 2.10285 A5 1.98843 -0.00127 -0.00082 -0.00276 -0.00348 1.98495 A6 2.19494 0.00055 0.00055 -0.00004 0.00043 2.19537 A7 2.07937 -0.00021 -0.00024 -0.00245 -0.00267 2.07671 A8 2.10202 0.00013 0.00067 0.00202 0.00268 2.10471 A9 2.10179 0.00007 -0.00043 0.00042 -0.00002 2.10177 A10 2.10385 -0.00036 -0.00007 -0.00019 -0.00023 2.10361 A11 2.08805 0.00019 -0.00039 -0.00009 -0.00049 2.08756 A12 2.09128 0.00017 0.00046 0.00028 0.00072 2.09201 A13 2.10333 -0.00013 -0.00004 0.00113 0.00111 2.10444 A14 2.09140 0.00005 0.00038 -0.00021 0.00016 2.09156 A15 2.08846 0.00008 -0.00034 -0.00092 -0.00127 2.08718 A16 2.07892 0.00006 -0.00030 -0.00101 -0.00128 2.07764 A17 2.10150 -0.00002 0.00061 0.00182 0.00242 2.10392 A18 2.10276 -0.00004 -0.00031 -0.00082 -0.00114 2.10162 A19 1.97192 -0.00056 -0.00321 -0.00527 -0.00829 1.96363 A20 1.96730 -0.00058 -0.00292 -0.00667 -0.00956 1.95774 A21 1.95418 0.00163 0.00049 0.00537 0.00545 1.95963 A22 1.78422 0.00051 -0.00096 0.00328 0.00227 1.78649 A23 1.89050 -0.00047 0.00377 0.00390 0.00796 1.89846 A24 1.88607 -0.00068 0.00306 -0.00045 0.00261 1.88867 A25 1.96074 -0.00078 -0.00261 -0.00883 -0.01186 1.94888 A26 1.96447 -0.00065 -0.00123 -0.00223 -0.00290 1.96157 A27 1.96137 0.00116 -0.00025 0.00904 0.00840 1.96977 A28 1.78827 0.00015 -0.00005 -0.00382 -0.00394 1.78433 A29 1.88882 0.00000 0.00319 0.00217 0.00584 1.89467 A30 1.89058 0.00006 0.00121 0.00291 0.00391 1.89449 A31 1.53812 -0.00149 0.00185 -0.00997 -0.00759 1.53053 A32 3.04674 -0.00243 0.00215 -0.01615 -0.01448 3.03226 A33 1.49677 -0.00068 0.00092 0.00469 0.00481 1.50157 A34 1.50977 -0.00090 0.00087 -0.00337 -0.00087 1.50890 A35 1.73908 0.00310 -0.00363 0.00958 0.00487 1.74396 A36 3.03489 -0.00217 0.00277 -0.00528 -0.00278 3.03211 A37 3.09715 -0.00045 0.00450 -0.01093 -0.00617 3.09098 D1 0.00015 0.00004 -0.00013 0.00244 0.00240 0.00255 D2 3.14154 0.00002 -0.00071 -0.00301 -0.00391 3.13763 D3 3.13677 0.00000 0.00068 0.00142 0.00229 3.13906 D4 -0.00503 -0.00002 0.00009 -0.00403 -0.00402 -0.00905 D5 -0.00095 -0.00003 0.00022 -0.00085 -0.00062 -0.00157 D6 3.14044 -0.00002 0.00026 -0.00083 -0.00055 3.13989 D7 -3.13690 0.00002 -0.00069 0.00032 -0.00047 -3.13738 D8 0.00449 0.00003 -0.00065 0.00034 -0.00040 0.00409 D9 2.12645 0.00024 0.00159 0.00792 0.00935 2.13579 D10 -2.14478 0.00013 -0.00356 0.00416 0.00055 -2.14423 D11 -0.01381 0.00003 -0.00134 0.00265 0.00094 -0.01286 D12 -1.02045 0.00020 0.00245 0.00683 0.00921 -1.01124 D13 0.99151 0.00009 -0.00270 0.00306 0.00041 0.99192 D14 3.12248 -0.00001 -0.00048 0.00155 0.00081 3.12329 D15 0.00056 -0.00002 -0.00006 -0.00259 -0.00278 -0.00222 D16 -3.14120 -0.00002 -0.00011 -0.00225 -0.00247 3.13952 D17 -3.14080 0.00000 0.00060 0.00355 0.00434 -3.13646 D18 0.00062 0.00001 0.00056 0.00390 0.00466 0.00528 D19 -2.11317 -0.00032 -0.00084 0.00069 0.00042 -2.11275 D20 2.16213 0.00043 0.00167 0.01271 0.01480 2.17693 D21 0.02192 -0.00003 0.00120 0.00370 0.00544 0.02736 D22 1.02820 -0.00034 -0.00146 -0.00511 -0.00628 1.02192 D23 -0.97969 0.00041 0.00105 0.00690 0.00810 -0.97159 D24 -3.11989 -0.00005 0.00057 -0.00210 -0.00126 -3.12115 D25 -0.00047 0.00000 0.00016 0.00121 0.00144 0.00097 D26 3.14130 0.00001 0.00014 0.00082 0.00100 -3.14088 D27 3.14129 -0.00001 0.00020 0.00086 0.00113 -3.14076 D28 -0.00012 0.00000 0.00018 0.00047 0.00068 0.00056 D29 -0.00034 0.00001 -0.00007 0.00036 0.00031 -0.00003 D30 -3.14151 0.00001 -0.00001 0.00005 0.00001 -3.14150 D31 3.14107 0.00000 -0.00005 0.00075 0.00075 -3.14136 D32 -0.00010 0.00000 0.00001 0.00044 0.00046 0.00036 D33 0.00104 0.00001 -0.00012 -0.00054 -0.00072 0.00033 D34 -3.14035 -0.00001 -0.00016 -0.00056 -0.00079 -3.14114 D35 -3.14096 0.00001 -0.00018 -0.00023 -0.00042 -3.14139 D36 0.00083 0.00000 -0.00023 -0.00025 -0.00050 0.00033 D37 0.02139 -0.00006 0.00168 -0.00055 0.00166 0.02305 D38 0.17733 0.00029 0.03275 0.17730 0.20998 0.38731 D39 -3.07576 0.00039 -0.00281 0.01038 0.00783 -3.06793 D40 -2.16448 -0.00014 0.00270 -0.00034 0.00267 -2.16181 D41 -2.00854 0.00022 0.03377 0.17752 0.21099 -1.79755 D42 1.02155 0.00031 -0.00180 0.01060 0.00884 1.03039 D43 2.19816 -0.00019 0.00050 -0.00573 -0.00496 2.19320 D44 2.35410 0.00017 0.03157 0.17212 0.20336 2.55746 D45 -0.89899 0.00026 -0.00400 0.00520 0.00121 -0.89778 D46 -0.02409 0.00004 -0.00163 -0.00170 -0.00393 -0.02802 D47 3.13224 0.00045 0.00062 0.01748 0.02029 -3.13065 D48 2.15119 -0.00017 -0.00283 -0.00523 -0.00908 2.14212 D49 -0.97566 0.00024 -0.00058 0.01395 0.01514 -0.96052 D50 -2.20544 0.00003 -0.00076 -0.00723 -0.00897 -2.21441 D51 0.95089 0.00044 0.00149 0.01194 0.01525 0.96614 Item Value Threshold Converged? Maximum Force 0.008487 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.049908 0.001800 NO RMS Displacement 0.007544 0.001200 NO Predicted change in Energy=-2.156310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.594926 -0.453955 -0.004403 2 6 0 -3.185871 -0.474486 -0.018078 3 6 0 -2.460417 0.717556 -0.012031 4 6 0 -3.154027 1.934061 0.005108 5 6 0 -4.552211 1.954429 0.017174 6 6 0 -5.282391 0.758839 0.012288 7 6 0 -5.199021 -1.794839 -0.016652 8 6 0 -2.613556 -1.829910 -0.029517 9 1 0 -1.373321 0.703716 -0.020617 10 1 0 -2.598070 2.870340 0.009291 11 1 0 -5.080075 2.906731 0.030374 12 1 0 -6.369150 0.777740 0.021267 13 1 0 -5.863952 -1.967919 0.851050 14 1 0 -1.956576 -2.003934 0.845729 15 1 0 -1.919933 -1.987955 -0.878838 16 1 0 -5.886447 -1.935893 -0.874047 17 16 0 -3.907041 -3.157564 -0.069589 18 8 0 -2.795753 -4.114145 -0.050631 19 8 0 -5.039417 -4.087191 -0.170783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409272 0.000000 3 C 2.434878 1.395451 0.000000 4 C 2.789069 2.408869 1.400455 0.000000 5 C 2.408860 2.787070 2.430290 1.398384 0.000000 6 C 1.394187 2.432573 2.822382 2.431282 1.400937 7 C 1.470731 2.407511 3.716464 4.252901 3.804802 8 C 2.412408 1.471343 2.552125 3.802734 4.252268 9 H 3.423332 2.161828 1.087217 2.164561 3.416292 10 H 3.877959 3.396192 2.157286 1.088910 2.158152 11 H 3.395701 3.875949 3.414219 2.157865 1.088895 12 H 2.160001 3.420948 3.909339 3.416776 2.164690 13 H 2.152745 3.187137 4.420491 4.825428 4.219103 14 H 3.175855 2.143955 2.897606 4.200993 4.805462 15 H 3.205212 2.152695 2.891932 4.205540 4.824326 16 H 2.149522 3.187712 4.418320 4.818255 4.208215 17 S 2.790508 2.778786 4.136737 5.147549 5.153276 18 O 4.078744 3.660652 4.843478 6.059065 6.318017 19 O 3.664104 4.063323 5.455460 6.311982 6.064147 6 7 8 9 10 6 C 0.000000 7 C 2.555202 0.000000 8 C 3.718340 2.585735 0.000000 9 H 3.909597 4.569329 2.820907 0.000000 10 H 3.415264 5.341303 4.700436 2.489009 0.000000 11 H 2.157475 4.703309 5.340699 4.312296 2.482361 12 H 1.086960 2.826447 4.572407 4.996553 4.312791 13 H 2.911519 1.106795 3.370388 5.297471 5.897737 14 H 4.403248 3.361677 1.108135 2.902087 4.986953 15 H 4.432281 3.396038 1.107897 2.877572 4.985146 16 H 2.900354 1.107961 3.381757 5.297564 5.890127 17 S 4.151687 1.878573 1.854016 4.618616 6.168895 18 O 5.471134 3.340065 2.291588 5.023544 6.987540 19 O 4.855570 2.303065 3.316637 6.034534 7.375626 11 12 13 14 15 11 H 0.000000 12 H 2.488855 0.000000 13 H 5.005016 2.912458 0.000000 14 H 5.876707 5.280934 3.907545 0.000000 15 H 5.896704 5.315524 4.306761 1.725030 0.000000 16 H 4.991915 2.897999 1.725541 4.290238 3.966859 17 S 6.177514 4.642936 2.468264 2.443969 2.443659 18 O 7.383589 6.058456 3.851384 2.441448 2.444109 19 O 6.996932 5.047042 2.493053 3.857093 3.826136 16 17 18 19 16 H 0.000000 17 S 2.461236 0.000000 18 O 3.869779 1.466414 0.000000 19 O 2.416635 1.468579 2.247041 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 0.811499 0.710416 0.019830 2 6 0 0.803824 -0.698688 -0.000528 3 6 0 2.002465 -1.412930 -0.020565 4 6 0 3.212571 -0.708010 -0.022851 5 6 0 3.220155 0.690228 -0.004154 6 6 0 2.017944 1.409157 0.017135 7 6 0 -0.534939 1.301936 0.035860 8 6 0 -0.546191 -1.283652 0.010682 9 1 0 1.998579 -2.500053 -0.034344 10 1 0 4.153895 -1.255159 -0.039086 11 1 0 4.167583 1.226947 -0.006236 12 1 0 2.026899 2.495990 0.031210 13 1 0 -0.697792 1.961002 0.909992 14 1 0 -0.697547 -1.946468 0.885741 15 1 0 -0.713778 -1.974608 -0.838983 16 1 0 -0.698539 1.992150 -0.815267 17 16 0 -1.886342 -0.002520 0.002105 18 8 0 -2.832015 -1.122827 0.033491 19 8 0 -2.828208 1.121548 -0.075885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7128398 0.6433029 0.5233926 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 337.7586799161 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000026 -0.000076 Ang= 0.01 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) = 0.117365877713E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0003 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 0.000848914 -0.000999119 -0.000153894 2 6 0.000296152 0.001160737 0.000106154 3 6 -0.000459698 -0.000610801 -0.000137871 4 6 -0.000715002 0.000567075 0.000024844 5 6 0.000509698 0.000363716 -0.000000721 6 6 -0.000035171 0.000456779 0.000020341 7 6 0.001722541 -0.003200990 0.002497721 8 6 0.000880173 0.000592607 -0.001855809 9 1 0.000129548 -0.000054052 -0.000019026 10 1 -0.000031368 0.000044826 0.000000570 11 1 -0.000009629 0.000053501 0.000005057 12 1 -0.000340188 0.000012088 0.000022025 13 1 0.001017271 -0.000355875 -0.000476274 14 1 -0.000082626 -0.000738055 0.000038465 15 1 -0.000103351 0.000136580 -0.000017368 16 1 0.000816696 -0.000656722 0.000338599 17 16 -0.006440800 0.001915979 -0.001662134 18 8 0.002201080 -0.000729794 0.003287669 19 8 -0.000204240 0.002041518 -0.002018349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006440800 RMS 0.001357005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005233755 RMS 0.000797594 Search for a local minimum. Step number 26 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 11 21 23 22 24 25 26 DE= -3.44D-04 DEPred=-2.16D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-01 DXNew= 7.1352D-01 1.0946D+00 Trust test= 1.59D+00 RLast= 3.65D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 ITU= -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.01561 0.01662 0.01840 0.02085 Eigenvalues --- 0.02127 0.02133 0.02187 0.02222 0.02240 Eigenvalues --- 0.02934 0.04335 0.05044 0.05296 0.06427 Eigenvalues --- 0.07647 0.08072 0.10317 0.11590 0.11781 Eigenvalues --- 0.15632 0.15951 0.15999 0.16023 0.16935 Eigenvalues --- 0.19136 0.21943 0.22023 0.23163 0.24114 Eigenvalues --- 0.25674 0.29936 0.33439 0.33644 0.33724 Eigenvalues --- 0.33829 0.35470 0.36375 0.36552 0.37200 Eigenvalues --- 0.37283 0.38474 0.41675 0.42405 0.43355 Eigenvalues --- 0.46199 0.47313 0.49564 0.52323 0.64260 Eigenvalues --- 0.80289 RFO step: Lambda=-1.38970680D-03 EMin= 1.43956520D-04 Quartic linear search produced a step of 1.62707. Iteration 1 RMS(Cart)= 0.03042086 RMS(Int)= 0.08457973 Iteration 2 RMS(Cart)= 0.00733183 RMS(Int)= 0.05110929 Iteration 3 RMS(Cart)= 0.00749236 RMS(Int)= 0.01858541 Iteration 4 RMS(Cart)= 0.00427142 RMS(Int)= 0.00574219 Iteration 5 RMS(Cart)= 0.00061776 RMS(Int)= 0.00572040 Iteration 6 RMS(Cart)= 0.00000853 RMS(Int)= 0.00572039 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00572039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00048 -0.00191 -0.00042 0.00450 2.66763 R2 2.63463 0.00087 -0.00693 -0.00485 -0.01177 2.62286 R3 2.77928 0.00028 0.00620 0.00580 0.01461 2.79389 R4 2.63702 -0.00028 -0.00190 -0.00049 -0.00238 2.63464 R5 2.78043 0.00056 -0.00668 0.00050 -0.00356 2.77688 R6 2.64648 0.00074 0.00213 0.00093 0.00305 2.64953 R7 2.05454 0.00013 -0.00134 -0.00196 -0.00331 2.05124 R8 2.64256 -0.00049 -0.00156 -0.00311 -0.00470 2.63787 R9 2.05774 0.00002 -0.00009 0.00122 0.00114 2.05888 R10 2.64739 0.00029 0.00437 -0.00145 0.00291 2.65030 R11 2.05771 0.00005 -0.00060 0.00177 0.00118 2.05889 R12 2.05406 0.00034 -0.00253 -0.00075 -0.00328 2.05078 R13 2.09154 -0.00093 0.00554 -0.00169 0.00385 2.09539 R14 2.09374 -0.00069 0.00613 -0.00097 0.00516 2.09890 R15 3.54999 -0.00523 0.00106 -0.00361 -0.00729 3.54270 R16 2.09407 0.00010 0.01085 0.00466 0.01550 2.10958 R17 2.09362 -0.00007 0.00883 0.00045 0.00928 2.10290 R18 3.50358 0.00107 0.00307 0.01153 0.01008 3.51366 R19 2.77112 0.00219 0.01969 0.00817 0.02786 2.79898 R20 2.77521 -0.00100 -0.00453 -0.01994 -0.02447 2.75075 A1 2.10111 -0.00011 0.00006 0.00090 -0.00004 2.10107 A2 1.97939 0.00015 -0.00472 -0.00404 -0.00594 1.97345 A3 2.20267 -0.00004 0.00465 0.00307 0.00585 2.20852 A4 2.10285 0.00001 0.00493 -0.00036 0.00353 2.10638 A5 1.98495 -0.00105 -0.00566 -0.00761 -0.01076 1.97418 A6 2.19537 0.00104 0.00070 0.00791 0.00686 2.20223 A7 2.07671 0.00019 -0.00434 -0.00124 -0.00505 2.07166 A8 2.10471 -0.00015 0.00437 0.00032 0.00442 2.10913 A9 2.10177 -0.00004 -0.00003 0.00092 0.00063 2.10240 A10 2.10361 -0.00002 -0.00038 0.00005 0.00016 2.10377 A11 2.08756 0.00006 -0.00080 0.00151 0.00047 2.08803 A12 2.09201 -0.00004 0.00118 -0.00156 -0.00062 2.09139 A13 2.10444 -0.00017 0.00180 0.00061 0.00290 2.10734 A14 2.09156 0.00007 0.00027 -0.00054 -0.00052 2.09104 A15 2.08718 0.00010 -0.00207 -0.00007 -0.00238 2.08480 A16 2.07764 0.00010 -0.00208 0.00003 -0.00154 2.07611 A17 2.10392 -0.00004 0.00394 0.00164 0.00533 2.10925 A18 2.10162 -0.00006 -0.00186 -0.00167 -0.00379 2.09783 A19 1.96363 0.00040 -0.01349 0.00085 -0.00988 1.95375 A20 1.95774 -0.00021 -0.01556 -0.00971 -0.02307 1.93467 A21 1.95963 0.00101 0.00887 0.01265 0.01284 1.97247 A22 1.78649 0.00039 0.00370 0.00827 0.01059 1.79708 A23 1.89846 -0.00100 0.01294 -0.00237 0.01457 1.91302 A24 1.88867 -0.00074 0.00424 -0.01071 -0.00497 1.88370 A25 1.94888 0.00035 -0.01929 -0.00170 -0.02189 1.92699 A26 1.96157 0.00025 -0.00472 0.00978 0.01052 1.97209 A27 1.96977 -0.00029 0.01366 0.01212 0.01709 1.98686 A28 1.78433 -0.00002 -0.00642 -0.00439 -0.01179 1.77254 A29 1.89467 -0.00048 0.00951 -0.01622 -0.00147 1.89319 A30 1.89449 0.00019 0.00636 -0.00208 0.00440 1.89888 A31 1.53053 0.00019 -0.01235 -0.01288 -0.01368 1.51686 A32 3.03226 -0.00132 -0.02356 -0.03846 -0.06114 2.97112 A33 1.50157 -0.00115 0.00782 0.01368 0.00463 1.50621 A34 1.50890 -0.00139 -0.00142 -0.01108 0.02401 1.53291 A35 1.74396 0.00244 0.00793 0.01491 0.00046 1.74442 A36 3.03211 -0.00096 -0.00453 0.00080 -0.00904 3.02306 A37 3.09098 -0.00184 -0.01004 -0.07454 -0.08283 3.00816 D1 0.00255 0.00006 0.00391 0.00448 0.00894 0.01150 D2 3.13763 0.00007 -0.00636 -0.00533 -0.01295 3.12468 D3 3.13906 -0.00009 0.00372 -0.00852 -0.00332 3.13574 D4 -0.00905 -0.00008 -0.00655 -0.01833 -0.02522 -0.03427 D5 -0.00157 -0.00007 -0.00101 -0.00434 -0.00522 -0.00680 D6 3.13989 -0.00005 -0.00090 -0.00433 -0.00505 3.13484 D7 -3.13738 0.00009 -0.00077 0.01046 0.00886 -3.12852 D8 0.00409 0.00011 -0.00065 0.01047 0.00904 0.01312 D9 2.13579 0.00003 0.01521 0.02964 0.04270 2.17849 D10 -2.14423 0.00065 0.00089 0.03433 0.03525 -2.10898 D11 -0.01286 0.00027 0.00153 0.02248 0.02110 0.00824 D12 -1.01124 -0.00013 0.01499 0.01574 0.02950 -0.98174 D13 0.99192 0.00049 0.00067 0.02043 0.02205 1.01397 D14 3.12329 0.00011 0.00131 0.00858 0.00791 3.13120 D15 -0.00222 -0.00001 -0.00453 -0.00240 -0.00778 -0.01000 D16 3.13952 0.00000 -0.00401 -0.00291 -0.00773 3.13179 D17 -3.13646 -0.00001 0.00706 0.00874 0.01724 -3.11922 D18 0.00528 -0.00001 0.00757 0.00823 0.01729 0.02257 D19 -2.11275 0.00039 0.00068 0.01970 0.02491 -2.08784 D20 2.17693 0.00003 0.02408 0.02017 0.04686 2.22379 D21 0.02736 -0.00020 0.00886 0.00608 0.01891 0.04627 D22 1.02192 0.00039 -0.01022 0.00924 0.00157 1.02348 D23 -0.97159 0.00004 0.01318 0.00971 0.02352 -0.94807 D24 -3.12115 -0.00019 -0.00205 -0.00439 -0.00444 -3.12559 D25 0.00097 -0.00002 0.00235 0.00030 0.00319 0.00416 D26 -3.14088 0.00000 0.00162 0.00050 0.00237 -3.13852 D27 -3.14076 -0.00003 0.00183 0.00081 0.00313 -3.13763 D28 0.00056 -0.00001 0.00111 0.00101 0.00231 0.00288 D29 -0.00003 0.00001 0.00050 -0.00023 0.00037 0.00034 D30 -3.14150 0.00002 0.00002 0.00121 0.00098 -3.14052 D31 -3.14136 -0.00001 0.00123 -0.00043 0.00119 -3.14017 D32 0.00036 0.00000 0.00075 0.00101 0.00180 0.00216 D33 0.00033 0.00004 -0.00117 0.00224 0.00065 0.00098 D34 -3.14114 0.00002 -0.00129 0.00224 0.00048 -3.14066 D35 -3.14139 0.00003 -0.00069 0.00081 0.00004 -3.14135 D36 0.00033 0.00001 -0.00081 0.00080 -0.00013 0.00020 D37 0.02305 -0.00030 0.00270 -0.01556 -0.00858 0.01447 D38 0.38731 0.00045 0.34166 0.29212 0.63077 1.01808 D39 -3.06793 0.00154 0.01274 0.05898 0.07425 -2.99369 D40 -2.16181 -0.00080 0.00435 -0.02383 -0.01605 -2.17786 D41 -1.79755 -0.00005 0.34330 0.28385 0.62330 -1.17425 D42 1.03039 0.00105 0.01439 0.05071 0.06677 1.09716 D43 2.19320 -0.00042 -0.00807 -0.02709 -0.03293 2.16027 D44 2.55746 0.00034 0.33088 0.28059 0.60641 -3.11931 D45 -0.89778 0.00143 0.00196 0.04745 0.04989 -0.84789 D46 -0.02802 0.00027 -0.00639 0.00557 -0.00555 -0.03357 D47 -3.13065 0.00081 0.03302 0.05071 0.09917 -3.03148 D48 2.14212 0.00016 -0.01477 -0.00021 -0.02307 2.11905 D49 -0.96052 0.00071 0.02464 0.04493 0.08165 -0.87886 D50 -2.21441 0.00000 -0.01460 -0.01414 -0.03534 -2.24975 D51 0.96614 0.00055 0.02481 0.03100 0.06939 1.03553 Item Value Threshold Converged? Maximum Force 0.005234 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.270981 0.001800 NO RMS Displacement 0.037989 0.001200 NO Predicted change in Energy=-6.847745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.595382 -0.450457 0.003747 2 6 0 -3.184495 -0.468287 -0.039114 3 6 0 -2.457488 0.721348 -0.036734 4 6 0 -3.155497 1.936858 -0.003213 5 6 0 -4.550857 1.952704 0.032139 6 6 0 -5.281551 0.755614 0.035252 7 6 0 -5.192664 -1.802785 -0.013834 8 6 0 -2.624725 -1.826938 -0.045285 9 1 0 -1.372335 0.710462 -0.060501 10 1 0 -2.602727 2.875729 -0.003796 11 1 0 -5.081225 2.904095 0.056959 12 1 0 -6.366209 0.778262 0.061989 13 1 0 -5.871607 -1.967084 0.847297 14 1 0 -1.970799 -1.982589 0.845987 15 1 0 -1.908779 -1.998295 -0.879791 16 1 0 -5.865545 -1.926381 -0.888812 17 16 0 -3.910807 -3.169454 -0.074026 18 8 0 -2.811703 -4.148216 0.092766 19 8 0 -5.027762 -4.078968 -0.283932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411651 0.000000 3 C 2.438310 1.394193 0.000000 4 C 2.787937 2.405587 1.402071 0.000000 5 C 2.403742 2.780867 2.429645 1.395898 0.000000 6 C 1.387959 2.429220 2.825188 2.432472 1.402479 7 C 1.478461 2.411280 3.721957 4.258532 3.810214 8 C 2.404286 1.469461 2.553782 3.801270 4.242838 9 H 3.426353 2.161904 1.085468 2.164947 3.413906 10 H 3.877402 3.394428 2.159522 1.089511 2.156033 11 H 3.389970 3.870371 3.414258 2.155829 1.089518 12 H 2.156147 3.418685 3.910382 3.413981 2.162338 13 H 2.154179 3.201983 4.434568 4.831292 4.215875 14 H 3.153606 2.132973 2.885713 4.181712 4.775519 15 H 3.224015 2.162201 2.899704 4.219967 4.839689 16 H 2.142038 3.167974 4.399018 4.801381 4.198078 17 S 2.804930 2.797329 4.153536 5.162357 5.163084 18 O 4.106440 3.701114 4.884147 6.095534 6.344254 19 O 3.665487 4.061353 5.450729 6.306690 6.058746 6 7 8 9 10 6 C 0.000000 7 C 2.560414 0.000000 8 C 3.706047 2.568246 0.000000 9 H 3.910649 4.573129 2.829684 0.000000 10 H 3.416505 5.347557 4.702902 2.491077 0.000000 11 H 2.157908 4.708731 5.331746 4.310649 2.479405 12 H 1.085224 2.836328 4.560403 4.995836 4.309001 13 H 2.901839 1.108830 3.370251 5.313831 5.904471 14 H 4.372200 3.339467 1.116339 2.903859 4.972396 15 H 4.449372 3.401766 1.112807 2.880342 5.000504 16 H 2.896211 1.110689 3.350275 5.275223 5.872775 17 S 4.158971 1.874717 1.859349 4.636568 6.185486 18 O 5.490993 3.343858 2.332884 5.069716 7.027716 19 O 4.851749 2.298076 3.301996 6.029154 7.370690 11 12 13 14 15 11 H 0.000000 12 H 2.484024 0.000000 13 H 4.997771 2.897976 0.000000 14 H 5.846109 5.249436 3.900840 0.000000 15 H 5.913995 5.335250 4.322940 1.726963 0.000000 16 H 4.984288 2.910288 1.736596 4.264005 3.957430 17 S 6.186681 4.651017 2.477755 2.453304 2.455399 18 O 7.408583 6.075001 3.832710 2.442213 2.526519 19 O 6.991582 5.050127 2.540041 3.875119 3.796354 16 17 18 19 16 H 0.000000 17 S 2.455628 0.000000 18 O 3.902050 1.481156 0.000000 19 O 2.387759 1.455632 2.248913 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 0.818643 0.709731 0.036879 2 6 0 0.813572 -0.700333 -0.029822 3 6 0 2.009971 -1.415485 -0.060854 4 6 0 3.219142 -0.706167 -0.036800 5 6 0 3.222246 0.688482 0.022164 6 6 0 2.018456 1.407152 0.058881 7 6 0 -0.539443 1.293834 0.053359 8 6 0 -0.539549 -1.273316 -0.021646 9 1 0 2.009060 -2.500133 -0.103010 10 1 0 4.163107 -1.249543 -0.063392 11 1 0 4.168803 1.227728 0.039301 12 1 0 2.031183 2.491372 0.103792 13 1 0 -0.694899 1.956420 0.928755 14 1 0 -0.673055 -1.943768 0.860898 15 1 0 -0.718852 -1.976666 -0.865144 16 1 0 -0.685019 1.980201 -0.807651 17 16 0 -1.894623 -0.000261 -0.004696 18 8 0 -2.859690 -1.111653 0.160461 19 8 0 -2.818385 1.111051 -0.179383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7197039 0.6391712 0.5219810 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 337.5059799149 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 0.000045 0.000248 Ang= 0.04 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) = 0.966737954303E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0003 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 0.002865856 -0.008706215 -0.001094668 2 6 -0.001638357 -0.000308983 0.000631847 3 6 -0.001782107 -0.000899631 -0.000455893 4 6 0.000310205 0.000892756 0.000017728 5 6 -0.000419973 0.001590306 -0.000027288 6 6 -0.001629953 0.003518510 0.000235800 7 6 -0.000555054 0.002478722 0.006600975 8 6 0.008078923 -0.007447174 -0.006202814 9 1 0.000804359 -0.000143708 -0.000120286 10 1 0.000027105 -0.000285779 -0.000004992 11 1 0.000025340 -0.000134710 0.000039384 12 1 -0.001426056 -0.000087160 0.000103222 13 1 0.001909809 -0.000736844 -0.001906482 14 1 -0.002422746 -0.001928272 -0.002301818 15 1 -0.002476520 0.001052448 0.001824241 16 1 0.000895983 -0.001497313 0.001543354 17 16 0.009130442 0.004747407 0.004620430 18 8 -0.005523707 0.011715250 0.006347524 19 8 -0.006173550 -0.003819610 -0.009850265 ------------------------------------------------------------------- Cartesian Forces: Max 0.011715250 RMS 0.003854996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011125670 RMS 0.002668302 Search for a local minimum. Step number 27 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 26 27 DE= -2.07D-03 DEPred=-6.85D-05 R= 3.02D+01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.2000D+00 3.3109D+00 Trust test= 3.02D+01 RLast= 1.10D+00 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 ITU= 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.15015 0.00217 0.01584 0.01680 0.01911 Eigenvalues --- 0.02084 0.02128 0.02133 0.02188 0.02223 Eigenvalues --- 0.02240 0.03283 0.04494 0.04939 0.05383 Eigenvalues --- 0.06371 0.08078 0.09160 0.09874 0.11852 Eigenvalues --- 0.11909 0.15627 0.15794 0.15995 0.16020 Eigenvalues --- 0.16418 0.18494 0.21942 0.22111 0.22719 Eigenvalues --- 0.24276 0.25727 0.33353 0.33586 0.33673 Eigenvalues --- 0.33823 0.34755 0.35357 0.36136 0.36908 Eigenvalues --- 0.37259 0.37324 0.38751 0.41762 0.43098 Eigenvalues --- 0.45818 0.46205 0.48544 0.49190 0.59546 Eigenvalues --- 0.69429 RFO step: Lambda=-1.53769123D-01 EMin=-1.50153524D-01 I= 1 Eig= -1.50D-01 Dot1= 1.41D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.41D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.27D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08808780 RMS(Int)= 0.00917439 Iteration 2 RMS(Cart)= 0.00920062 RMS(Int)= 0.00164563 Iteration 3 RMS(Cart)= 0.00012104 RMS(Int)= 0.00163715 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00163715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66763 0.00041 0.00000 -0.01241 -0.01148 2.65615 R2 2.62286 0.00512 0.00000 0.02585 0.02588 2.64874 R3 2.79389 -0.00424 0.00000 -0.06872 -0.06818 2.72570 R4 2.63464 -0.00047 0.00000 0.00600 0.00600 2.64064 R5 2.77688 0.00139 0.00000 0.00355 0.00378 2.78066 R6 2.64953 0.00120 0.00000 -0.00893 -0.00896 2.64057 R7 2.05124 0.00081 0.00000 0.00644 0.00644 2.05767 R8 2.63787 0.00059 0.00000 0.01760 0.01757 2.65544 R9 2.05888 -0.00023 0.00000 0.00178 0.00178 2.06066 R10 2.65030 0.00080 0.00000 -0.00576 -0.00575 2.64455 R11 2.05889 -0.00013 0.00000 0.00732 0.00732 2.06621 R12 2.05078 0.00143 0.00000 0.01550 0.01550 2.06628 R13 2.09539 -0.00254 0.00000 -0.02158 -0.02158 2.07381 R14 2.09890 -0.00159 0.00000 -0.01355 -0.01355 2.08535 R15 3.54270 -0.00495 0.00000 0.10125 0.10072 3.64342 R16 2.10958 -0.00299 0.00000 -0.05031 -0.05031 2.05926 R17 2.10290 -0.00312 0.00000 -0.05819 -0.05819 2.04472 R18 3.51366 -0.00596 0.00000 -0.13355 -0.13431 3.37935 R19 2.79898 -0.01113 0.00000 -0.15869 -0.15869 2.64029 R20 2.75075 0.00854 0.00000 0.12781 0.12781 2.87856 A1 2.10107 0.00000 0.00000 0.01048 0.01025 2.11132 A2 1.97345 0.00084 0.00000 0.00396 0.00462 1.97807 A3 2.20852 -0.00085 0.00000 -0.01467 -0.01519 2.19333 A4 2.10638 -0.00084 0.00000 -0.02009 -0.02015 2.08623 A5 1.97418 0.00080 0.00000 0.04800 0.04826 2.02244 A6 2.20223 0.00003 0.00000 -0.02818 -0.02845 2.17378 A7 2.07166 0.00134 0.00000 0.01941 0.01946 2.09111 A8 2.10913 -0.00081 0.00000 -0.01329 -0.01332 2.09581 A9 2.10240 -0.00053 0.00000 -0.00611 -0.00614 2.09626 A10 2.10377 0.00043 0.00000 -0.00034 -0.00032 2.10345 A11 2.08803 -0.00039 0.00000 -0.00201 -0.00202 2.08601 A12 2.09139 -0.00004 0.00000 0.00235 0.00234 2.09372 A13 2.10734 -0.00076 0.00000 -0.01198 -0.01192 2.09542 A14 2.09104 0.00042 0.00000 0.00439 0.00436 2.09540 A15 2.08480 0.00033 0.00000 0.00759 0.00756 2.09236 A16 2.07611 -0.00018 0.00000 0.00246 0.00258 2.07869 A17 2.10925 -0.00003 0.00000 -0.00809 -0.00815 2.10110 A18 2.09783 0.00021 0.00000 0.00563 0.00556 2.10339 A19 1.95375 0.00296 0.00000 0.06398 0.06387 2.01762 A20 1.93467 0.00012 0.00000 -0.00074 -0.00092 1.93375 A21 1.97247 -0.00205 0.00000 -0.05793 -0.05841 1.91406 A22 1.79708 -0.00028 0.00000 -0.01188 -0.01224 1.78484 A23 1.91302 -0.00078 0.00000 -0.00126 0.00047 1.91350 A24 1.88370 0.00011 0.00000 0.01101 0.00995 1.89365 A25 1.92699 0.00127 0.00000 0.00877 0.00740 1.93438 A26 1.97209 0.00226 0.00000 0.03750 0.03824 2.01032 A27 1.98686 -0.00389 0.00000 -0.03986 -0.04139 1.94548 A28 1.77254 -0.00010 0.00000 0.01397 0.01353 1.78607 A29 1.89319 -0.00036 0.00000 -0.02685 -0.02676 1.86643 A30 1.89888 0.00121 0.00000 0.01039 0.01114 1.91002 A31 1.51686 0.00429 0.00000 0.04565 0.04656 1.56342 A32 2.97112 -0.00623 0.00000 -0.17303 -0.16789 2.80323 A33 1.50621 -0.00042 0.00000 0.09937 0.10350 1.60970 A34 1.53291 -0.00740 0.00000 -0.13192 -0.12171 1.41119 A35 1.74442 0.00507 0.00000 0.02983 0.03924 1.78366 A36 3.02306 0.00387 0.00000 0.14502 0.15006 3.17312 A37 3.00816 -0.00683 0.00000 -0.18839 -0.18762 2.82054 D1 0.01150 0.00024 0.00000 0.00803 0.00779 0.01928 D2 3.12468 -0.00002 0.00000 -0.00211 -0.00297 3.12171 D3 3.13574 -0.00015 0.00000 -0.00547 -0.00566 3.13007 D4 -0.03427 -0.00042 0.00000 -0.01561 -0.01642 -0.05069 D5 -0.00680 -0.00020 0.00000 -0.00636 -0.00620 -0.01299 D6 3.13484 -0.00014 0.00000 -0.00487 -0.00477 3.13007 D7 -3.12852 0.00023 0.00000 0.00885 0.00874 -3.11977 D8 0.01312 0.00029 0.00000 0.01034 0.01017 0.02329 D9 2.17849 0.00025 0.00000 0.02232 0.02110 2.19959 D10 -2.10898 0.00175 0.00000 0.04562 0.04503 -2.06396 D11 0.00824 0.00054 0.00000 0.01856 0.01776 0.02599 D12 -0.98174 -0.00017 0.00000 0.00814 0.00723 -0.97451 D13 1.01397 0.00134 0.00000 0.03144 0.03115 1.04513 D14 3.13120 0.00013 0.00000 0.00438 0.00388 3.13508 D15 -0.01000 -0.00015 0.00000 -0.00527 -0.00520 -0.01520 D16 3.13179 -0.00009 0.00000 -0.00293 -0.00292 3.12887 D17 -3.11922 0.00014 0.00000 0.00495 0.00522 -3.11401 D18 0.02257 0.00020 0.00000 0.00730 0.00749 0.03006 D19 -2.08784 0.00230 0.00000 0.06236 0.06319 -2.02465 D20 2.22379 0.00033 0.00000 0.01782 0.01782 2.24161 D21 0.04627 -0.00001 0.00000 0.00520 0.00578 0.05205 D22 1.02348 0.00200 0.00000 0.05182 0.05208 1.07556 D23 -0.94807 0.00003 0.00000 0.00727 0.00671 -0.94136 D24 -3.12559 -0.00031 0.00000 -0.00534 -0.00533 -3.13092 D25 0.00416 0.00001 0.00000 0.00097 0.00106 0.00522 D26 -3.13852 0.00003 0.00000 0.00193 0.00192 -3.13660 D27 -3.13763 -0.00005 0.00000 -0.00137 -0.00122 -3.13885 D28 0.00288 -0.00002 0.00000 -0.00041 -0.00036 0.00252 D29 0.00034 0.00004 0.00000 0.00078 0.00072 0.00106 D30 -3.14052 0.00002 0.00000 0.00083 0.00074 -3.13978 D31 -3.14017 0.00001 0.00000 -0.00018 -0.00014 -3.14031 D32 0.00216 0.00000 0.00000 -0.00012 -0.00012 0.00204 D33 0.00098 0.00006 0.00000 0.00191 0.00179 0.00277 D34 -3.14066 0.00000 0.00000 0.00043 0.00037 -3.14029 D35 -3.14135 0.00008 0.00000 0.00185 0.00177 -3.13957 D36 0.00020 0.00002 0.00000 0.00037 0.00035 0.00055 D37 0.01447 -0.00037 0.00000 -0.01239 -0.01192 0.00255 D38 1.01808 0.00105 0.00000 0.03228 0.03195 1.05003 D39 -2.99369 0.00646 0.00000 0.17600 0.17570 -2.81799 D40 -2.17786 -0.00214 0.00000 -0.05259 -0.05242 -2.23028 D41 -1.17425 -0.00072 0.00000 -0.00793 -0.00854 -1.18280 D42 1.09716 0.00469 0.00000 0.13580 0.13520 1.23237 D43 2.16027 -0.00149 0.00000 -0.04372 -0.04340 2.11687 D44 -3.11931 -0.00007 0.00000 0.00095 0.00047 -3.11884 D45 -0.84789 0.00534 0.00000 0.14467 0.14422 -0.70367 D46 -0.03357 0.00023 0.00000 0.00529 0.00475 -0.02882 D47 -3.03148 0.00563 0.00000 0.15555 0.15656 -2.87492 D48 2.11905 -0.00109 0.00000 -0.03099 -0.03111 2.08794 D49 -0.87886 0.00432 0.00000 0.11927 0.12070 -0.75816 D50 -2.24975 -0.00080 0.00000 -0.02277 -0.02325 -2.27300 D51 1.03553 0.00460 0.00000 0.12749 0.12857 1.16409 Item Value Threshold Converged? Maximum Force 0.011126 0.000450 NO RMS Force 0.002668 0.000300 NO Maximum Displacement 0.471720 0.001800 NO RMS Displacement 0.089422 0.001200 NO Predicted change in Energy=-4.081777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.615852 -0.458239 0.025923 2 6 0 -3.213381 -0.510301 -0.051552 3 6 0 -2.479688 0.678877 -0.065276 4 6 0 -3.145558 1.906532 -0.020445 5 6 0 -4.548391 1.955486 0.044718 6 6 0 -5.290905 0.769479 0.066505 7 6 0 -5.237329 -1.759825 0.015783 8 6 0 -2.620288 -1.856903 -0.061576 9 1 0 -1.392283 0.648741 -0.113110 10 1 0 -2.568494 2.831649 -0.036126 11 1 0 -5.061763 2.920300 0.077776 12 1 0 -6.382820 0.798867 0.115907 13 1 0 -5.922868 -1.964474 0.847928 14 1 0 -2.005126 -2.016018 0.823713 15 1 0 -1.921490 -2.046241 -0.865686 16 1 0 -5.895043 -1.873104 -0.863040 17 16 0 -3.879476 -3.126687 -0.056141 18 8 0 -2.775354 -3.907375 0.295354 19 8 0 -4.876047 -4.175144 -0.533555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405574 0.000000 3 C 2.421683 1.397368 0.000000 4 C 2.784970 2.417985 1.397330 0.000000 5 C 2.414741 2.805642 2.433385 1.405198 0.000000 6 C 1.401654 2.442925 2.815763 2.429602 1.399434 7 C 1.442381 2.379540 3.682176 4.221254 3.778757 8 C 2.438482 1.471461 2.539678 3.800138 4.273545 9 H 3.411178 2.159529 1.088874 2.159769 3.419578 10 H 3.875421 3.403637 2.154800 1.090454 2.166608 11 H 3.408233 3.899008 3.422215 2.170072 1.093394 12 H 2.170389 3.433265 3.909178 3.424234 2.169785 13 H 2.157018 3.203905 4.435847 4.842748 4.230889 14 H 3.143093 2.119705 2.877146 4.171281 4.779945 15 H 3.252123 2.165850 2.894565 4.223410 4.872706 16 H 2.104384 3.115616 4.337475 4.749241 4.158798 17 S 2.769404 2.699848 4.054850 5.086571 5.126997 18 O 3.918746 3.442721 4.609901 5.834235 6.130222 19 O 3.767771 4.053130 5.433539 6.343868 6.166553 6 7 8 9 10 6 C 0.000000 7 C 2.530379 0.000000 8 C 3.747864 2.619983 0.000000 9 H 3.904625 4.538963 2.790861 0.000000 10 H 3.416812 5.311026 4.688907 2.480824 0.000000 11 H 2.163022 4.683827 5.366739 4.319896 2.497443 12 H 1.093427 2.805188 4.608825 4.998045 4.324859 13 H 2.912816 1.097411 3.427215 5.317771 5.919136 14 H 4.373637 3.341485 1.089714 2.890355 4.955459 15 H 4.488899 3.442936 1.082017 2.847693 4.990049 16 H 2.865708 1.103517 3.371444 5.215070 5.821033 17 S 4.145754 1.928016 1.788277 4.521419 6.100888 18 O 5.315387 3.278941 2.087075 4.778904 6.750342 19 O 4.998147 2.503211 3.268861 5.965170 7.393739 11 12 13 14 15 11 H 0.000000 12 H 2.499425 0.000000 13 H 5.019527 2.895421 0.000000 14 H 5.853775 5.252502 3.918156 0.000000 15 H 5.951299 5.381601 4.353641 1.691738 0.000000 16 H 4.955423 2.887160 1.713632 4.242289 3.977325 17 S 6.162936 4.659002 2.518636 2.349663 2.378327 18 O 7.203621 5.932515 3.739926 2.109418 2.353916 19 O 7.124152 5.237648 2.809162 3.840076 3.656767 16 17 18 19 16 H 0.000000 17 S 2.507003 0.000000 18 O 3.900333 1.397180 0.000000 19 O 2.538957 1.523266 2.274138 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 0.807564 0.731648 0.071240 2 6 0 0.748330 -0.666736 -0.057800 3 6 0 1.934043 -1.403084 -0.125005 4 6 0 3.164986 -0.743197 -0.081886 5 6 0 3.220847 0.656022 0.034935 6 6 0 2.038513 1.400871 0.110458 7 6 0 -0.491486 1.357109 0.112828 8 6 0 -0.600492 -1.254840 -0.060816 9 1 0 1.898609 -2.487813 -0.213054 10 1 0 4.087273 -1.322134 -0.139405 11 1 0 4.188159 1.164780 0.066275 12 1 0 2.073251 2.490050 0.200259 13 1 0 -0.675389 2.011419 0.974437 14 1 0 -0.742830 -1.902445 0.803952 15 1 0 -0.809926 -1.922231 -0.886339 16 1 0 -0.621170 2.047840 -0.737950 17 16 0 -1.864906 0.007191 0.019635 18 8 0 -2.642137 -1.106967 0.346248 19 8 0 -2.919526 1.024308 -0.397006 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6934682 0.6540789 0.5354404 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 338.9672271097 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002020 -0.001993 0.000564 Ang= 0.33 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) = 0.195760244230E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 1.0006 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 0.005432034 0.016791344 0.000906718 2 6 0.005511499 0.013832711 -0.000112938 3 6 0.002370145 0.000999423 -0.000926074 4 6 -0.005041791 0.001766575 0.000261556 5 6 0.003265070 -0.000687866 -0.000233732 6 6 0.000871921 0.000496973 0.000552335 7 6 0.002257315 -0.045135602 0.008214350 8 6 -0.009103387 0.043908382 -0.018444241 9 1 -0.000028977 0.000040503 -0.000070602 10 1 -0.001026155 -0.000508131 0.000078268 11 1 0.001579845 -0.002317601 -0.000080323 12 1 0.003288194 -0.000314323 -0.000068148 13 1 0.000374542 0.000311637 0.002431504 14 1 0.011690905 0.001993093 0.011833424 15 1 0.010311086 0.003128777 -0.011202227 16 1 -0.000113322 -0.005649826 -0.002585599 17 16 -0.090563303 -0.000130845 -0.034044733 18 8 0.034922561 -0.074060375 0.040162973 19 8 0.024001817 0.045535154 0.003327492 ------------------------------------------------------------------- Cartesian Forces: Max 0.090563303 RMS 0.021344923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079083594 RMS 0.012460017 Search for a local minimum. Step number 28 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 28 27 ITU= 0 1 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 ITU= 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69387. Iteration 1 RMS(Cart)= 0.06190562 RMS(Int)= 0.00467517 Iteration 2 RMS(Cart)= 0.00437171 RMS(Int)= 0.00035449 Iteration 3 RMS(Cart)= 0.00004703 RMS(Int)= 0.00034481 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00034481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65615 -0.00527 0.00797 0.00000 0.00776 2.66391 R2 2.64874 -0.00273 -0.01796 0.00000 -0.01796 2.63078 R3 2.72570 0.02354 0.04731 0.00000 0.04719 2.77289 R4 2.64064 0.00131 -0.00416 0.00000 -0.00416 2.63648 R5 2.78066 0.00040 -0.00262 0.00000 -0.00267 2.77799 R6 2.64057 -0.00004 0.00622 0.00000 0.00622 2.64680 R7 2.05767 -0.00003 -0.00447 0.00000 -0.00447 2.05321 R8 2.65544 -0.00535 -0.01219 0.00000 -0.01219 2.64325 R9 2.06066 -0.00098 -0.00124 0.00000 -0.00124 2.05942 R10 2.64455 -0.00131 0.00399 0.00000 0.00399 2.64854 R11 2.06621 -0.00279 -0.00508 0.00000 -0.00508 2.06113 R12 2.06628 -0.00330 -0.01076 0.00000 -0.01076 2.05552 R13 2.07381 0.00155 0.01497 0.00000 0.01497 2.08878 R14 2.08535 0.00271 0.00940 0.00000 0.00940 2.09475 R15 3.64342 -0.02294 -0.06989 0.00000 -0.06978 3.57365 R16 2.05926 0.01592 0.03491 0.00000 0.03491 2.09417 R17 2.04472 0.01444 0.04037 0.00000 0.04037 2.08509 R18 3.37935 0.05676 0.09319 0.00000 0.09336 3.47271 R19 2.64029 0.07908 0.11011 0.00000 0.11011 2.75040 R20 2.87856 -0.04809 -0.08868 0.00000 -0.08868 2.78987 A1 2.11132 -0.00374 -0.00711 0.00000 -0.00706 2.10426 A2 1.97807 0.00230 -0.00321 0.00000 -0.00335 1.97471 A3 2.19333 0.00137 0.01054 0.00000 0.01065 2.20398 A4 2.08623 0.00460 0.01398 0.00000 0.01399 2.10023 A5 2.02244 -0.01093 -0.03349 0.00000 -0.03355 1.98889 A6 2.17378 0.00637 0.01974 0.00000 0.01980 2.19358 A7 2.09111 -0.00308 -0.01350 0.00000 -0.01352 2.07760 A8 2.09581 0.00158 0.00924 0.00000 0.00925 2.10506 A9 2.09626 0.00150 0.00426 0.00000 0.00427 2.10053 A10 2.10345 -0.00103 0.00022 0.00000 0.00021 2.10367 A11 2.08601 0.00114 0.00140 0.00000 0.00140 2.08741 A12 2.09372 -0.00011 -0.00162 0.00000 -0.00162 2.09210 A13 2.09542 0.00192 0.00827 0.00000 0.00826 2.10368 A14 2.09540 -0.00128 -0.00303 0.00000 -0.00302 2.09238 A15 2.09236 -0.00064 -0.00524 0.00000 -0.00524 2.08712 A16 2.07869 0.00133 -0.00179 0.00000 -0.00182 2.07687 A17 2.10110 -0.00090 0.00565 0.00000 0.00567 2.10677 A18 2.10339 -0.00043 -0.00386 0.00000 -0.00385 2.09955 A19 2.01762 -0.00123 -0.04432 0.00000 -0.04433 1.97330 A20 1.93375 -0.00525 0.00064 0.00000 0.00070 1.93445 A21 1.91406 0.01541 0.04053 0.00000 0.04065 1.95471 A22 1.78484 0.00304 0.00850 0.00000 0.00857 1.79342 A23 1.91350 -0.00806 -0.00033 0.00000 -0.00069 1.91281 A24 1.89365 -0.00558 -0.00690 0.00000 -0.00669 1.88696 A25 1.93438 -0.00667 -0.00513 0.00000 -0.00482 1.92956 A26 2.01032 -0.00545 -0.02653 0.00000 -0.02672 1.98360 A27 1.94548 0.00893 0.02872 0.00000 0.02906 1.97453 A28 1.78607 0.00080 -0.00939 0.00000 -0.00929 1.77678 A29 1.86643 0.00024 0.01857 0.00000 0.01855 1.88498 A30 1.91002 0.00164 -0.00773 0.00000 -0.00789 1.90214 A31 1.56342 -0.01566 -0.03231 0.00000 -0.03252 1.53089 A32 2.80323 0.00425 0.11649 0.00000 0.11547 2.91870 A33 1.60970 -0.00934 -0.07181 0.00000 -0.07267 1.53703 A34 1.41119 0.02218 0.08445 0.00000 0.08230 1.49349 A35 1.78366 0.00507 -0.02723 0.00000 -0.02919 1.75447 A36 3.17312 -0.02500 -0.10412 0.00000 -0.10520 3.06793 A37 2.82054 -0.01370 0.13018 0.00000 0.13006 2.95060 D1 0.01928 0.00046 -0.00540 0.00000 -0.00536 0.01393 D2 3.12171 0.00142 0.00206 0.00000 0.00225 3.12396 D3 3.13007 -0.00210 0.00393 0.00000 0.00397 3.13404 D4 -0.05069 -0.00113 0.01139 0.00000 0.01158 -0.03911 D5 -0.01299 -0.00085 0.00430 0.00000 0.00427 -0.00873 D6 3.13007 -0.00089 0.00331 0.00000 0.00330 3.13336 D7 -3.11977 0.00204 -0.00607 0.00000 -0.00605 -3.12582 D8 0.02329 0.00200 -0.00705 0.00000 -0.00702 0.01627 D9 2.19959 0.00556 -0.01464 0.00000 -0.01439 2.18520 D10 -2.06396 0.00492 -0.03124 0.00000 -0.03113 -2.09509 D11 0.02599 0.00459 -0.01232 0.00000 -0.01216 0.01383 D12 -0.97451 0.00276 -0.00501 0.00000 -0.00482 -0.97933 D13 1.04513 0.00212 -0.02162 0.00000 -0.02156 1.02356 D14 3.13508 0.00179 -0.00269 0.00000 -0.00259 3.13249 D15 -0.01520 0.00019 0.00361 0.00000 0.00360 -0.01161 D16 3.12887 0.00013 0.00203 0.00000 0.00203 3.13090 D17 -3.11401 -0.00044 -0.00362 0.00000 -0.00368 -3.11769 D18 0.03006 -0.00051 -0.00520 0.00000 -0.00525 0.02482 D19 -2.02465 -0.00448 -0.04384 0.00000 -0.04404 -2.06870 D20 2.24161 0.00271 -0.01237 0.00000 -0.01239 2.22923 D21 0.05205 -0.00275 -0.00401 0.00000 -0.00414 0.04791 D22 1.07556 -0.00354 -0.03614 0.00000 -0.03620 1.03936 D23 -0.94136 0.00365 -0.00466 0.00000 -0.00455 -0.94590 D24 -3.13092 -0.00181 0.00370 0.00000 0.00370 -3.12722 D25 0.00522 -0.00048 -0.00074 0.00000 -0.00076 0.00446 D26 -3.13660 -0.00016 -0.00133 0.00000 -0.00133 -3.13793 D27 -3.13885 -0.00042 0.00084 0.00000 0.00081 -3.13804 D28 0.00252 -0.00010 0.00025 0.00000 0.00024 0.00275 D29 0.00106 0.00003 -0.00050 0.00000 -0.00049 0.00057 D30 -3.13978 0.00041 -0.00051 0.00000 -0.00049 -3.14027 D31 -3.14031 -0.00029 0.00010 0.00000 0.00009 -3.14022 D32 0.00204 0.00009 0.00008 0.00000 0.00008 0.00212 D33 0.00277 0.00063 -0.00124 0.00000 -0.00122 0.00155 D34 -3.14029 0.00067 -0.00026 0.00000 -0.00024 -3.14054 D35 -3.13957 0.00025 -0.00123 0.00000 -0.00122 -3.14079 D36 0.00055 0.00029 -0.00024 0.00000 -0.00024 0.00031 D37 0.00255 -0.00500 0.00827 0.00000 0.00817 0.01073 D38 1.05003 0.01271 -0.02217 0.00000 -0.02215 1.02788 D39 -2.81799 0.00870 -0.12191 0.00000 -0.12189 -2.93988 D40 -2.23028 -0.00879 0.03637 0.00000 0.03635 -2.19392 D41 -1.18280 0.00892 0.00593 0.00000 0.00603 -1.17677 D42 1.23237 0.00491 -0.09381 0.00000 -0.09371 1.13866 D43 2.11687 -0.00553 0.03011 0.00000 0.03007 2.14694 D44 -3.11884 0.01219 -0.00033 0.00000 -0.00025 -3.11909 D45 -0.70367 0.00818 -0.10007 0.00000 -0.09999 -0.80367 D46 -0.02882 0.00408 -0.00329 0.00000 -0.00317 -0.03200 D47 -2.87492 0.00242 -0.10863 0.00000 -0.10895 -2.98386 D48 2.08794 0.00136 0.02159 0.00000 0.02164 2.10958 D49 -0.75816 -0.00030 -0.08375 0.00000 -0.08413 -0.84229 D50 -2.27300 0.00314 0.01613 0.00000 0.01627 -2.25673 D51 1.16409 0.00149 -0.08921 0.00000 -0.08951 1.07459 Item Value Threshold Converged? Maximum Force 0.079084 0.000450 NO RMS Force 0.012460 0.000300 NO Maximum Displacement 0.328162 0.001800 NO RMS Displacement 0.062077 0.001200 NO Predicted change in Energy=-2.893615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.601571 -0.452552 0.010305 2 6 0 -3.193195 -0.480902 -0.043296 3 6 0 -2.464071 0.708577 -0.045616 4 6 0 -3.152262 1.927896 -0.008191 5 6 0 -4.550061 1.953837 0.036335 6 6 0 -5.284433 0.760121 0.044903 7 6 0 -5.206316 -1.789400 -0.005362 8 6 0 -2.623334 -1.835985 -0.050927 9 1 0 -1.378138 0.691793 -0.076829 10 1 0 -2.591968 2.862620 -0.013137 11 1 0 -5.075269 2.909363 0.063970 12 1 0 -6.371367 0.784795 0.078589 13 1 0 -5.887362 -1.966558 0.847020 14 1 0 -1.981224 -1.993082 0.838509 15 1 0 -1.912736 -2.012716 -0.876316 16 1 0 -5.874521 -1.909626 -0.881607 17 16 0 -3.901233 -3.156482 -0.069197 18 8 0 -2.794583 -4.074147 0.157843 19 8 0 -4.988512 -4.111933 -0.359899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409681 0.000000 3 C 2.433158 1.395165 0.000000 4 C 2.787001 2.409402 1.400624 0.000000 5 C 2.407081 2.788437 2.430791 1.398749 0.000000 6 C 1.392148 2.433351 2.822285 2.431599 1.401547 7 C 1.467352 2.401305 3.709638 4.247050 3.800557 8 C 2.414758 1.470050 2.549546 3.801104 4.252369 9 H 3.421642 2.161196 1.086511 2.163371 3.415649 10 H 3.876780 3.397282 2.158081 1.089799 2.159274 11 H 3.395547 3.879124 3.416698 2.160195 1.090704 12 H 2.160525 3.423101 3.910012 3.417140 2.164624 13 H 2.155356 3.202870 4.435320 4.835176 4.220791 14 H 3.150456 2.129117 2.883362 4.178792 4.777089 15 H 3.232653 2.163319 2.898183 4.221195 4.849944 16 H 2.130486 3.151750 4.380073 4.785408 4.186067 17 S 2.794285 2.767800 4.123672 5.139609 5.152424 18 O 4.050052 3.620878 4.798446 6.014983 6.279575 19 O 3.698357 4.062978 5.450586 6.322583 6.094490 6 7 8 9 10 6 C 0.000000 7 C 2.551213 0.000000 8 C 3.718924 2.583803 0.000000 9 H 3.908789 4.562496 2.817950 0.000000 10 H 3.416613 5.336307 4.698862 2.487957 0.000000 11 H 2.159480 4.701101 5.342612 4.313492 2.484938 12 H 1.087735 2.826813 4.575261 4.996512 4.313888 13 H 2.905459 1.105334 3.387807 5.315395 5.909353 14 H 4.372771 3.339883 1.108188 2.900019 4.967510 15 H 4.461571 3.414103 1.103381 2.870425 4.997533 16 H 2.886897 1.108494 3.356436 5.256662 5.856939 17 S 4.155243 1.891092 1.837681 4.601661 6.160106 18 O 5.438957 3.326133 2.254392 4.977506 6.941831 19 O 4.897790 2.359512 3.296888 6.015871 7.382958 11 12 13 14 15 11 H 0.000000 12 H 2.488749 0.000000 13 H 5.004724 2.897359 0.000000 14 H 5.848674 5.250470 3.906237 0.000000 15 H 5.925589 5.349514 4.332398 1.716304 0.000000 16 H 4.975497 2.903229 1.729612 4.257173 3.963129 17 S 6.179851 4.653716 2.489997 2.421541 2.431823 18 O 7.347091 6.033985 3.805546 2.335742 2.469137 19 O 7.034613 5.107104 2.620538 3.869043 3.759494 16 17 18 19 16 H 0.000000 17 S 2.471543 0.000000 18 O 3.905333 1.455448 0.000000 19 O 2.430503 1.476337 2.254508 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 0.815324 0.716638 0.047800 2 6 0 0.794159 -0.690197 -0.039209 3 6 0 1.987602 -1.411609 -0.080987 4 6 0 3.203391 -0.716910 -0.049418 5 6 0 3.222041 0.679553 0.028310 6 6 0 2.024447 1.406036 0.076538 7 6 0 -0.525071 1.313220 0.071312 8 6 0 -0.557502 -1.268165 -0.035648 9 1 0 1.976544 -2.496563 -0.138059 10 1 0 4.141099 -1.271073 -0.085065 11 1 0 4.174850 1.209906 0.051016 12 1 0 2.043433 2.491981 0.135959 13 1 0 -0.690344 1.972495 0.942980 14 1 0 -0.694353 -1.932403 0.840788 15 1 0 -0.745379 -1.959841 -0.874538 16 1 0 -0.665398 2.001496 -0.786209 17 16 0 -1.885505 0.001529 0.001190 18 8 0 -2.792365 -1.115962 0.218327 19 8 0 -2.852475 1.089481 -0.245589 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7105939 0.6438459 0.5257651 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 337.9115248272 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 Lowest energy guess from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000264 -0.000450 0.000022 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001816 0.001539 -0.000529 Ang= -0.28 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) = 0.748259069940E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0002 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 0.003189089 -0.001331791 -0.000484876 2 6 0.000633708 0.003790404 0.000476111 3 6 -0.000525842 -0.000291044 -0.000583265 4 6 -0.001370928 0.001111351 0.000067637 5 6 0.000752663 0.000898423 -0.000079010 6 6 -0.000799237 0.002520135 0.000332953 7 6 0.000878441 -0.012849240 0.007670754 8 6 0.001758315 0.006139596 -0.008852115 9 1 0.000547515 -0.000094203 -0.000107942 10 1 -0.000295060 -0.000358870 0.000016697 11 1 0.000513949 -0.000799545 0.000009320 12 1 0.000028148 -0.000153034 0.000070896 13 1 0.001470671 -0.000449541 -0.000667931 14 1 0.001466906 -0.001329234 0.001635267 15 1 0.001248987 0.001613483 -0.001939482 16 1 0.000681299 -0.002941713 0.000360773 17 16 -0.020092438 0.003303683 -0.003129287 18 8 0.004731099 -0.011694505 0.013230537 19 8 0.005182715 0.012915645 -0.008027039 ------------------------------------------------------------------- Cartesian Forces: Max 0.020092438 RMS 0.005005428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013034588 RMS 0.003077222 Search for a local minimum. Step number 29 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 28 27 29 ITU= 0 0 1 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 ITU= 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.01511 0.01654 0.01777 0.02081 Eigenvalues --- 0.02118 0.02133 0.02164 0.02187 0.02223 Eigenvalues --- 0.02241 0.04364 0.04720 0.05270 0.06414 Eigenvalues --- 0.07443 0.08087 0.09210 0.11435 0.11831 Eigenvalues --- 0.15429 0.15733 0.15988 0.16020 0.16043 Eigenvalues --- 0.18039 0.21354 0.22015 0.22680 0.23720 Eigenvalues --- 0.24979 0.31478 0.33364 0.33635 0.33697 Eigenvalues --- 0.33830 0.35231 0.35988 0.36869 0.37228 Eigenvalues --- 0.37266 0.38507 0.41270 0.41807 0.45314 Eigenvalues --- 0.45811 0.46334 0.49106 0.49978 0.61521 Eigenvalues --- 0.73295 RFO step: Lambda=-1.13540673D-02 EMin= 2.71406869D-03 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.07457942 RMS(Int)= 0.01807028 Iteration 2 RMS(Cart)= 0.01393917 RMS(Int)= 0.00321010 Iteration 3 RMS(Cart)= 0.00041627 RMS(Int)= 0.00318783 Iteration 4 RMS(Cart)= 0.00000220 RMS(Int)= 0.00318783 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00318783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66391 -0.00108 0.00000 0.00258 0.00634 2.67025 R2 2.63078 0.00258 0.00000 0.02444 0.02444 2.65521 R3 2.77289 0.00377 0.00000 -0.01148 -0.01006 2.76283 R4 2.63648 0.00003 0.00000 -0.00094 -0.00095 2.63553 R5 2.77799 0.00105 0.00000 -0.00047 0.00120 2.77919 R6 2.64680 0.00081 0.00000 0.00939 0.00939 2.65619 R7 2.05321 0.00055 0.00000 0.00471 0.00471 2.05791 R8 2.64325 -0.00123 0.00000 -0.00019 -0.00019 2.64306 R9 2.05942 -0.00046 0.00000 -0.00275 -0.00275 2.05668 R10 2.64854 0.00017 0.00000 0.01362 0.01362 2.66216 R11 2.06113 -0.00095 0.00000 -0.00451 -0.00451 2.05662 R12 2.05552 -0.00003 0.00000 0.00425 0.00424 2.05977 R13 2.08878 -0.00135 0.00000 -0.00865 -0.00865 2.08013 R14 2.09475 -0.00038 0.00000 0.00234 0.00234 2.09709 R15 3.57365 -0.01200 -0.00001 -0.00595 -0.00873 3.56492 R16 2.09417 0.00235 0.00000 0.00461 0.00461 2.09878 R17 2.08509 0.00200 0.00000 -0.00383 -0.00383 2.08126 R18 3.47271 0.00984 0.00001 -0.00709 -0.00960 3.46312 R19 2.75040 0.01303 0.00001 -0.00466 -0.00466 2.74574 R20 2.78987 -0.01060 -0.00001 0.01742 0.01742 2.80729 A1 2.10426 -0.00114 0.00000 -0.00275 -0.00335 2.10091 A2 1.97471 0.00118 0.00000 0.00669 0.00788 1.98260 A3 2.20398 -0.00005 0.00000 -0.00462 -0.00569 2.19829 A4 2.10023 0.00082 0.00000 -0.00008 -0.00061 2.09962 A5 1.98889 -0.00297 0.00000 0.00287 0.00422 1.99311 A6 2.19358 0.00215 0.00000 -0.00311 -0.00400 2.18958 A7 2.07760 -0.00006 0.00000 0.00487 0.00512 2.08272 A8 2.10506 -0.00006 0.00000 0.00034 0.00021 2.10527 A9 2.10053 0.00012 0.00000 -0.00521 -0.00534 2.09519 A10 2.10367 0.00001 0.00000 0.00197 0.00224 2.10590 A11 2.08741 0.00006 0.00000 -0.00362 -0.00376 2.08366 A12 2.09210 -0.00008 0.00000 0.00166 0.00152 2.09363 A13 2.10368 0.00010 0.00000 -0.00339 -0.00311 2.10056 A14 2.09238 -0.00012 0.00000 0.00317 0.00303 2.09541 A15 2.08712 0.00001 0.00000 0.00022 0.00008 2.08721 A16 2.07687 0.00026 0.00000 -0.00073 -0.00046 2.07640 A17 2.10677 -0.00029 0.00000 0.00395 0.00382 2.11059 A18 2.09955 0.00003 0.00000 -0.00322 -0.00335 2.09619 A19 1.97330 0.00163 0.00000 0.02894 0.03009 2.00339 A20 1.93445 -0.00105 0.00000 -0.03111 -0.02927 1.90518 A21 1.95471 0.00285 0.00000 -0.01029 -0.01571 1.93899 A22 1.79342 0.00064 0.00000 0.00005 -0.00039 1.79302 A23 1.91281 -0.00262 0.00000 0.01386 0.01627 1.92907 A24 1.88696 -0.00186 0.00000 -0.00163 -0.00160 1.88536 A25 1.92956 -0.00068 0.00000 -0.02663 -0.02594 1.90362 A26 1.98360 0.00006 0.00000 0.02108 0.02272 2.00633 A27 1.97453 -0.00027 0.00000 -0.01182 -0.01714 1.95739 A28 1.77678 0.00009 0.00000 -0.02184 -0.02216 1.75462 A29 1.88498 -0.00057 0.00000 -0.00296 -0.00144 1.88354 A30 1.90214 0.00138 0.00000 0.04051 0.04139 1.94353 A31 1.53089 -0.00077 0.00000 0.01291 0.01921 1.55010 A32 2.91870 -0.00335 0.00001 -0.12317 -0.12212 2.79658 A33 1.53703 -0.00426 -0.00001 0.02582 0.02345 1.56048 A34 1.49349 -0.00011 0.00001 -0.02311 0.00581 1.49930 A35 1.75447 0.00713 0.00000 0.05547 0.05710 1.81157 A36 3.06793 -0.00503 -0.00001 0.03873 0.04266 3.11058 A37 2.95060 -0.00895 0.00001 -0.28099 -0.27965 2.67096 D1 0.01393 0.00031 0.00000 0.01206 0.01191 0.02584 D2 3.12396 0.00039 0.00000 0.00163 0.00092 3.12488 D3 3.13404 -0.00058 0.00000 -0.02008 -0.01982 3.11422 D4 -0.03911 -0.00050 0.00000 -0.03051 -0.03081 -0.06992 D5 -0.00873 -0.00037 0.00000 -0.01256 -0.01227 -0.02100 D6 3.13336 -0.00032 0.00000 -0.01139 -0.01112 3.12224 D7 -3.12582 0.00063 0.00000 0.02395 0.02347 -3.10235 D8 0.01627 0.00068 0.00000 0.02512 0.02462 0.04089 D9 2.18520 0.00151 0.00000 0.09202 0.09068 2.27588 D10 -2.09509 0.00264 0.00000 0.08984 0.08919 -2.00590 D11 0.01383 0.00148 0.00000 0.05901 0.05755 0.07138 D12 -0.97933 0.00055 0.00000 0.05773 0.05691 -0.92243 D13 1.02356 0.00168 0.00000 0.05555 0.05542 1.07898 D14 3.13249 0.00052 0.00000 0.02472 0.02377 -3.12692 D15 -0.01161 -0.00007 0.00000 -0.00454 -0.00466 -0.01627 D16 3.13090 -0.00003 0.00000 -0.00368 -0.00382 3.12708 D17 -3.11769 -0.00006 0.00000 0.00706 0.00748 -3.11021 D18 0.02482 -0.00002 0.00000 0.00793 0.00831 0.03313 D19 -2.06870 0.00065 0.00000 0.01821 0.01921 -2.04949 D20 2.22923 0.00094 0.00000 0.04988 0.05017 2.27940 D21 0.04791 -0.00077 0.00000 -0.01323 -0.01199 0.03591 D22 1.03936 0.00070 0.00000 0.00720 0.00765 1.04700 D23 -0.94590 0.00099 0.00000 0.03887 0.03861 -0.90730 D24 -3.12722 -0.00072 0.00000 -0.02424 -0.02355 3.13241 D25 0.00446 -0.00012 0.00000 -0.00223 -0.00207 0.00240 D26 -3.13793 -0.00001 0.00000 -0.00085 -0.00081 -3.13874 D27 -3.13804 -0.00015 0.00000 -0.00309 -0.00290 -3.14093 D28 0.00275 -0.00005 0.00000 -0.00170 -0.00164 0.00111 D29 0.00057 0.00004 0.00000 0.00161 0.00158 0.00215 D30 -3.14027 0.00012 0.00000 0.00261 0.00247 -3.13780 D31 -3.14022 -0.00006 0.00000 0.00022 0.00032 -3.13990 D32 0.00212 0.00002 0.00000 0.00123 0.00122 0.00334 D33 0.00155 0.00020 0.00000 0.00580 0.00560 0.00715 D34 -3.14054 0.00015 0.00000 0.00463 0.00446 -3.13607 D35 -3.14079 0.00012 0.00000 0.00480 0.00471 -3.13608 D36 0.00031 0.00008 0.00000 0.00364 0.00357 0.00388 D37 0.01073 -0.00151 0.00000 -0.05405 -0.05248 -0.04175 D38 1.02788 0.00320 0.00000 0.23228 0.22897 1.25685 D39 -2.93988 0.00744 -0.00001 0.22695 0.22717 -2.71271 D40 -2.19392 -0.00375 0.00000 -0.09485 -0.09281 -2.28673 D41 -1.17677 0.00096 0.00000 0.19147 0.18864 -0.98813 D42 1.13866 0.00520 -0.00001 0.18614 0.18684 1.32550 D43 2.14694 -0.00227 0.00000 -0.10087 -0.09956 2.04738 D44 -3.11909 0.00244 0.00000 0.18546 0.18189 -2.93720 D45 -0.80367 0.00668 -0.00001 0.18012 0.18009 -0.62357 D46 -0.03200 0.00121 0.00000 0.03797 0.03646 0.00447 D47 -2.98386 0.00462 -0.00001 0.17666 0.17943 -2.80443 D48 2.10958 -0.00024 0.00000 -0.00583 -0.00799 2.10159 D49 -0.84229 0.00317 -0.00001 0.13287 0.13498 -0.70731 D50 -2.25673 0.00024 0.00000 -0.01350 -0.01490 -2.27163 D51 1.07459 0.00364 -0.00001 0.12519 0.12807 1.20265 Item Value Threshold Converged? Maximum Force 0.013035 0.000450 NO RMS Force 0.003077 0.000300 NO Maximum Displacement 0.533326 0.001800 NO RMS Displacement 0.081502 0.001200 NO Predicted change in Energy=-8.523481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.606116 -0.467885 0.044269 2 6 0 -3.197200 -0.495689 -0.059939 3 6 0 -2.470026 0.694091 -0.086852 4 6 0 -3.154130 1.920617 -0.029174 5 6 0 -4.549665 1.955521 0.057346 6 6 0 -5.291032 0.758080 0.090578 7 6 0 -5.220763 -1.794266 0.023082 8 6 0 -2.620471 -1.848488 -0.075304 9 1 0 -1.383175 0.678571 -0.153464 10 1 0 -2.587698 2.849646 -0.052814 11 1 0 -5.069595 2.910752 0.097893 12 1 0 -6.378763 0.790088 0.152850 13 1 0 -5.945209 -1.980113 0.830734 14 1 0 -1.965769 -1.973939 0.813020 15 1 0 -1.898646 -2.036697 -0.885568 16 1 0 -5.842599 -1.892951 -0.890748 17 16 0 -3.909341 -3.149835 -0.014108 18 8 0 -2.845965 -4.036087 0.427422 19 8 0 -4.895992 -4.065798 -0.642123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413038 0.000000 3 C 2.435213 1.394663 0.000000 4 C 2.796176 2.416886 1.405594 0.000000 5 C 2.424099 2.802026 2.436575 1.398650 0.000000 6 C 1.405078 2.445143 2.827305 2.435607 1.408756 7 C 1.462029 2.405827 3.710871 4.251360 3.809521 8 C 2.421394 1.470686 2.547052 3.806977 4.267302 9 H 3.426487 2.162943 1.089001 2.166659 3.420775 10 H 3.884513 3.400413 2.159033 1.088347 2.158914 11 H 3.410700 3.890323 3.421327 2.159981 1.088318 12 H 2.176364 3.438145 3.917256 3.421912 2.170934 13 H 2.167610 3.247825 4.479982 4.872911 4.246751 14 H 3.135380 2.112748 2.860495 4.158012 4.763215 15 H 3.264378 2.177754 2.902004 4.239103 4.884137 16 H 2.105697 3.104951 4.325886 4.744837 4.169089 17 S 2.771599 2.748406 4.105202 5.126408 5.145851 18 O 3.997126 3.591004 4.772881 5.982122 6.240106 19 O 3.674254 3.996312 5.371236 6.264739 6.071695 6 7 8 9 10 6 C 0.000000 7 C 2.554206 0.000000 8 C 3.735453 2.602718 0.000000 9 H 3.916277 4.568717 2.814789 0.000000 10 H 3.420998 5.338980 4.698302 2.484868 0.000000 11 H 2.164043 4.708040 5.355237 4.316886 2.487219 12 H 1.089981 2.834905 4.597705 5.006212 4.319288 13 H 2.910925 1.100756 3.448495 5.371165 5.948119 14 H 4.363855 3.354291 1.110627 2.882589 4.939984 15 H 4.502436 3.452663 1.101355 2.859086 5.004460 16 H 2.880138 1.109732 3.324008 5.200267 5.812808 17 S 4.146303 1.886472 1.832603 4.588859 6.143452 18 O 5.392204 3.290733 2.255920 4.970432 6.907290 19 O 4.895172 2.389107 3.227342 5.923488 7.314292 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.022382 2.884703 0.000000 14 H 5.831410 5.248827 3.979484 0.000000 15 H 5.958134 5.398191 4.395858 1.701072 0.000000 16 H 4.964928 2.928356 1.726739 4.235468 3.946575 17 S 6.171664 4.652839 2.495349 2.417507 2.457928 18 O 7.301486 5.987322 3.740990 2.275057 2.572726 19 O 7.017835 5.139087 2.760479 3.883235 3.627753 16 17 18 19 16 H 0.000000 17 S 2.466929 0.000000 18 O 3.912853 1.452984 0.000000 19 O 2.383094 1.485554 2.312449 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 0.799164 0.715404 0.090940 2 6 0 0.772465 -0.687091 -0.079265 3 6 0 1.963088 -1.408953 -0.159357 4 6 0 3.189034 -0.725008 -0.088868 5 6 0 3.222576 0.664976 0.062925 6 6 0 2.024365 1.400695 0.150121 7 6 0 -0.528591 1.326764 0.119842 8 6 0 -0.579273 -1.266121 -0.100418 9 1 0 1.948640 -2.491485 -0.276991 10 1 0 4.118677 -1.287169 -0.153966 11 1 0 4.177309 1.185003 0.112847 12 1 0 2.055228 2.484356 0.263200 13 1 0 -0.702946 2.011767 0.963663 14 1 0 -0.689246 -1.962368 0.757858 15 1 0 -0.778973 -1.949398 -0.940796 16 1 0 -0.643068 1.990777 -0.761910 17 16 0 -1.882004 0.014886 0.042222 18 8 0 -2.759009 -1.070551 0.447009 19 8 0 -2.809807 1.027595 -0.523880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6637594 0.6464422 0.5333410 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 337.8996209158 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002943 -0.000016 0.001368 Ang= 0.37 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) = -0.826414643899E-02 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9998 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 0.001165695 0.014932015 -0.000344746 2 6 -0.002373915 0.005767201 -0.000372074 3 6 -0.001798312 0.003533914 -0.000425964 4 6 -0.000665522 -0.003559587 -0.000005473 5 6 -0.001053420 -0.007555280 -0.000015361 6 6 0.008131775 -0.002033521 0.000621096 7 6 0.001011878 -0.019338715 0.017330203 8 6 0.000139172 0.006969431 -0.011498468 9 1 -0.000792587 -0.000123826 -0.000111018 10 1 -0.000032254 0.000189692 -0.000018542 11 1 0.000000732 -0.000231041 -0.000018273 12 1 0.002191174 -0.000843283 -0.000009101 13 1 0.000484247 0.001175499 0.000890780 14 1 0.002021846 -0.002658677 0.002340520 15 1 -0.000913728 0.001397218 -0.003444352 16 1 0.000046341 -0.005441978 -0.001083186 17 16 -0.017135897 0.004315661 -0.029043042 18 8 -0.009266853 -0.014560475 0.026721463 19 8 0.018839630 0.018065752 -0.001514461 ------------------------------------------------------------------- Cartesian Forces: Max 0.029043042 RMS 0.008583449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023011342 RMS 0.004829285 Search for a local minimum. Step number 30 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 28 29 30 DE= -1.57D-02 DEPred=-8.52D-03 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 2.0182D+00 2.0600D+00 Trust test= 1.85D+00 RLast= 6.87D-01 DXMaxT set to 2.02D+00 ITU= 1 0 0 1 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 ITU= 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03209 0.01058 0.01606 0.01700 0.01991 Eigenvalues --- 0.02085 0.02129 0.02133 0.02188 0.02223 Eigenvalues --- 0.02240 0.04124 0.04433 0.05333 0.06424 Eigenvalues --- 0.06817 0.08063 0.08403 0.11158 0.11811 Eigenvalues --- 0.13421 0.15736 0.15941 0.16003 0.16019 Eigenvalues --- 0.17128 0.21300 0.22011 0.22602 0.23826 Eigenvalues --- 0.24865 0.28728 0.33254 0.33529 0.33665 Eigenvalues --- 0.33804 0.34483 0.35206 0.36250 0.36933 Eigenvalues --- 0.37250 0.37325 0.39166 0.41881 0.42822 Eigenvalues --- 0.46169 0.46563 0.46962 0.49206 0.58840 Eigenvalues --- 0.72906 RFO step: Lambda=-5.86567458D-02 EMin=-3.20920524D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10601298 RMS(Int)= 0.03327920 Iteration 2 RMS(Cart)= 0.03247599 RMS(Int)= 0.00826787 Iteration 3 RMS(Cart)= 0.00255904 RMS(Int)= 0.00770271 Iteration 4 RMS(Cart)= 0.00004913 RMS(Int)= 0.00770259 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00770259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67025 -0.00546 0.00000 -0.03574 -0.02790 2.64236 R2 2.65521 -0.01132 0.00000 -0.12154 -0.12133 2.53388 R3 2.76283 0.00746 0.00000 0.05436 0.05796 2.82080 R4 2.63553 -0.00128 0.00000 -0.01908 -0.01908 2.61645 R5 2.77919 0.00116 0.00000 0.00166 0.00416 2.78336 R6 2.65619 -0.00509 0.00000 -0.03703 -0.03725 2.61894 R7 2.05791 -0.00078 0.00000 -0.02326 -0.02326 2.03465 R8 2.64306 -0.00286 0.00000 -0.02695 -0.02716 2.61591 R9 2.05668 0.00015 0.00000 0.00907 0.00907 2.06575 R10 2.66216 -0.00758 0.00000 -0.07087 -0.07087 2.59130 R11 2.05662 -0.00020 0.00000 0.01446 0.01446 2.07108 R12 2.05977 -0.00221 0.00000 -0.02096 -0.02096 2.03881 R13 2.08013 0.00014 0.00000 0.00414 0.00414 2.08427 R14 2.09709 0.00135 0.00000 0.01579 0.01579 2.11288 R15 3.56492 -0.01355 0.00000 -0.18006 -0.18508 3.37984 R16 2.09878 0.00336 0.00000 0.02296 0.02296 2.12174 R17 2.08126 0.00170 0.00000 -0.01775 -0.01775 2.06350 R18 3.46312 0.00913 0.00000 0.06183 0.05606 3.51917 R19 2.74574 0.01022 0.00000 0.00477 0.00477 2.75051 R20 2.80729 -0.02301 0.00000 -0.14819 -0.14819 2.65910 A1 2.10091 0.00000 0.00000 0.01602 0.01437 2.11528 A2 1.98260 -0.00009 0.00000 -0.02018 -0.01598 1.96661 A3 2.19829 0.00002 0.00000 0.00195 -0.00132 2.19697 A4 2.09962 0.00086 0.00000 -0.00175 -0.00281 2.09681 A5 1.99311 -0.00390 0.00000 -0.04648 -0.04337 1.94975 A6 2.18958 0.00302 0.00000 0.04730 0.04502 2.23460 A7 2.08272 -0.00197 0.00000 -0.02148 -0.02091 2.06181 A8 2.10527 0.00085 0.00000 0.00893 0.00864 2.11392 A9 2.09519 0.00113 0.00000 0.01255 0.01226 2.10745 A10 2.10590 -0.00127 0.00000 -0.00851 -0.00814 2.09776 A11 2.08366 0.00076 0.00000 0.00909 0.00890 2.09255 A12 2.09363 0.00050 0.00000 -0.00058 -0.00076 2.09286 A13 2.10056 0.00100 0.00000 0.01189 0.01248 2.11304 A14 2.09541 -0.00039 0.00000 -0.00157 -0.00187 2.09354 A15 2.08721 -0.00061 0.00000 -0.01033 -0.01063 2.07658 A16 2.07640 0.00137 0.00000 0.00342 0.00442 2.08082 A17 2.11059 -0.00148 0.00000 -0.00433 -0.00482 2.10576 A18 2.09619 0.00012 0.00000 0.00090 0.00040 2.09660 A19 2.00339 0.00137 0.00000 0.01625 0.01534 2.01873 A20 1.90518 -0.00188 0.00000 -0.04826 -0.04157 1.86361 A21 1.93899 0.00469 0.00000 0.06689 0.05662 1.99561 A22 1.79302 0.00109 0.00000 0.02063 0.01927 1.81229 A23 1.92907 -0.00245 0.00000 -0.00323 -0.00077 1.92831 A24 1.88536 -0.00355 0.00000 -0.06459 -0.06237 1.82299 A25 1.90362 -0.00280 0.00000 -0.00245 0.00228 1.90590 A26 2.00633 0.00125 0.00000 0.07315 0.07468 2.08101 A27 1.95739 0.00265 0.00000 0.03289 0.02210 1.97949 A28 1.75462 0.00118 0.00000 -0.00140 -0.00500 1.74961 A29 1.88354 -0.00107 0.00000 -0.06971 -0.06605 1.81749 A30 1.94353 -0.00167 0.00000 -0.04590 -0.04500 1.89852 A31 1.55010 -0.00345 0.00000 -0.03698 -0.02441 1.52570 A32 2.79658 -0.01304 0.00000 -0.29169 -0.29667 2.49991 A33 1.56048 0.00399 0.00000 0.12536 0.12138 1.68186 A34 1.49930 0.00284 0.00000 0.07260 0.14206 1.64136 A35 1.81157 0.00496 0.00000 0.05629 0.06153 1.87309 A36 3.11058 0.00054 0.00000 0.08839 0.09697 3.20756 A37 2.67096 -0.01033 0.00000 -0.29877 -0.29415 2.37681 D1 0.02584 0.00075 0.00000 0.02160 0.02173 0.04757 D2 3.12488 0.00015 0.00000 0.00004 0.00121 3.12609 D3 3.11422 -0.00056 0.00000 -0.02111 -0.01920 3.09502 D4 -0.06992 -0.00115 0.00000 -0.04268 -0.03972 -0.10964 D5 -0.02100 -0.00060 0.00000 -0.01944 -0.01915 -0.04015 D6 3.12224 -0.00054 0.00000 -0.01761 -0.01708 3.10516 D7 -3.10235 0.00088 0.00000 0.02956 0.02785 -3.07450 D8 0.04089 0.00094 0.00000 0.03138 0.02992 0.07081 D9 2.27588 0.00340 0.00000 0.12674 0.12339 2.39926 D10 -2.00590 0.00432 0.00000 0.13000 0.12842 -1.87748 D11 0.07138 0.00162 0.00000 0.06059 0.05805 0.12943 D12 -0.92243 0.00201 0.00000 0.08166 0.08070 -0.84172 D13 1.07898 0.00293 0.00000 0.08492 0.08573 1.16471 D14 -3.12692 0.00022 0.00000 0.01551 0.01536 -3.11156 D15 -0.01627 -0.00045 0.00000 -0.01152 -0.01170 -0.02797 D16 3.12708 -0.00033 0.00000 -0.00805 -0.00799 3.11908 D17 -3.11021 0.00041 0.00000 0.01523 0.01507 -3.09514 D18 0.03313 0.00053 0.00000 0.01870 0.01878 0.05191 D19 -2.04949 0.00223 0.00000 0.07933 0.08063 -1.96886 D20 2.27940 0.00187 0.00000 0.04163 0.04089 2.32029 D21 0.03591 0.00069 0.00000 0.01129 0.01341 0.04932 D22 1.04700 0.00153 0.00000 0.05491 0.05647 1.10347 D23 -0.90730 0.00116 0.00000 0.01721 0.01673 -0.89057 D24 3.13241 -0.00001 0.00000 -0.01314 -0.01076 3.12165 D25 0.00240 0.00004 0.00000 0.00046 0.00084 0.00324 D26 -3.13874 0.00012 0.00000 0.00452 0.00477 -3.13398 D27 -3.14093 -0.00008 0.00000 -0.00299 -0.00285 3.13940 D28 0.00111 0.00000 0.00000 0.00107 0.00107 0.00218 D29 0.00215 0.00010 0.00000 0.00146 0.00160 0.00375 D30 -3.13780 0.00016 0.00000 0.00727 0.00705 -3.13075 D31 -3.13990 0.00001 0.00000 -0.00263 -0.00232 3.14096 D32 0.00334 0.00007 0.00000 0.00319 0.00312 0.00646 D33 0.00715 0.00019 0.00000 0.00799 0.00758 0.01473 D34 -3.13607 0.00012 0.00000 0.00618 0.00551 -3.13056 D35 -3.13608 0.00013 0.00000 0.00221 0.00219 -3.13389 D36 0.00388 0.00007 0.00000 0.00040 0.00013 0.00401 D37 -0.04175 -0.00081 0.00000 -0.04314 -0.03930 -0.08105 D38 1.25685 0.00831 0.00000 0.30500 0.29044 1.54729 D39 -2.71271 0.00952 0.00000 0.25563 0.25485 -2.45785 D40 -2.28673 -0.00439 0.00000 -0.11487 -0.10801 -2.39474 D41 -0.98813 0.00473 0.00000 0.23327 0.22173 -0.76641 D42 1.32550 0.00594 0.00000 0.18390 0.18614 1.51164 D43 2.04738 -0.00256 0.00000 -0.10319 -0.09789 1.94949 D44 -2.93720 0.00655 0.00000 0.24494 0.23184 -2.70536 D45 -0.62357 0.00777 0.00000 0.19558 0.19626 -0.42732 D46 0.00447 0.00012 0.00000 0.01835 0.01520 0.01967 D47 -2.80443 0.01347 0.00000 0.33058 0.32482 -2.47962 D48 2.10159 -0.00244 0.00000 -0.01053 -0.01202 2.08957 D49 -0.70731 0.01091 0.00000 0.30170 0.29759 -0.40972 D50 -2.27163 -0.00243 0.00000 -0.07110 -0.06808 -2.33971 D51 1.20265 0.01093 0.00000 0.24113 0.24153 1.44419 Item Value Threshold Converged? Maximum Force 0.023011 0.000450 NO RMS Force 0.004829 0.000300 NO Maximum Displacement 0.757994 0.001800 NO RMS Displacement 0.131234 0.001200 NO Predicted change in Energy=-5.339903D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560500 -0.437532 0.079025 2 6 0 -3.174046 -0.456130 -0.101451 3 6 0 -2.463447 0.731149 -0.150840 4 6 0 -3.169135 1.919721 -0.050991 5 6 0 -4.545310 1.901909 0.097511 6 6 0 -5.235800 0.718496 0.153212 7 6 0 -5.163882 -1.802385 0.043420 8 6 0 -2.646970 -1.831135 -0.132301 9 1 0 -1.393220 0.734614 -0.268576 10 1 0 -2.637769 2.874074 -0.093755 11 1 0 -5.100533 2.844356 0.165860 12 1 0 -6.309483 0.722488 0.259001 13 1 0 -5.934758 -2.003923 0.806064 14 1 0 -2.008267 -2.002195 0.775129 15 1 0 -1.946061 -2.116030 -0.919663 16 1 0 -5.717234 -1.885463 -0.924577 17 16 0 -3.971439 -3.134391 -0.008429 18 8 0 -3.170434 -4.015514 0.828535 19 8 0 -4.683868 -3.946490 -0.910075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398275 0.000000 3 C 2.411697 1.384565 0.000000 4 C 2.740336 2.376392 1.385882 0.000000 5 C 2.339563 2.735013 2.401356 1.384279 0.000000 6 C 1.340871 2.386510 2.789005 2.399113 1.371256 7 C 1.492702 2.406831 3.707948 4.223979 3.755975 8 C 2.376633 1.472888 2.568915 3.787900 4.194297 9 H 3.395057 2.148754 1.076690 2.146088 3.381164 10 H 3.833208 3.373117 2.150762 1.093146 2.149512 11 H 3.327155 3.830929 3.394137 2.152271 1.095970 12 H 2.106414 3.368981 3.867821 3.375093 2.128243 13 H 2.206978 3.292533 4.521756 4.876289 4.205726 14 H 3.073536 2.125500 2.921605 4.172711 4.705080 15 H 3.263437 2.220964 2.994195 4.305552 4.892297 16 H 2.107547 3.031226 4.246464 4.662122 4.094173 17 S 2.761827 2.795991 4.151712 5.117572 5.069996 18 O 3.911011 3.678872 4.897939 6.000048 6.118870 19 O 3.647783 3.887936 5.233260 6.119221 5.936177 6 7 8 9 10 6 C 0.000000 7 C 2.524296 0.000000 8 C 3.644747 2.523202 0.000000 9 H 3.865694 4.555392 2.858938 0.000000 10 H 3.384859 5.316891 4.705377 2.481281 0.000000 11 H 2.130196 4.648785 5.288581 4.287647 2.476588 12 H 1.078889 2.780981 4.481976 4.944505 4.270275 13 H 2.885537 1.102947 3.423439 5.411100 5.956061 14 H 4.266839 3.245493 1.122779 2.992946 4.992919 15 H 4.473028 3.373466 1.091960 2.975856 5.105068 16 H 2.859023 1.118087 3.171305 5.098258 5.729447 17 S 4.058260 1.788532 1.862267 4.656618 6.155291 18 O 5.208901 3.080289 2.443099 5.189013 6.971426 19 O 4.816358 2.395152 3.037863 5.757831 7.167496 11 12 13 14 15 11 H 0.000000 12 H 2.443882 0.000000 13 H 4.961008 2.805889 0.000000 14 H 5.781208 5.117689 3.926613 0.000000 15 H 5.977832 5.337216 4.347459 1.699749 0.000000 16 H 4.892909 2.924555 1.748276 4.081551 3.778218 17 S 6.086923 4.518128 2.407484 2.397889 2.443268 18 O 7.156971 5.711975 3.418843 2.325282 2.857153 19 O 6.888166 5.080228 2.878094 3.712012 3.293366 16 17 18 19 16 H 0.000000 17 S 2.333870 0.000000 18 O 3.754559 1.455506 0.000000 19 O 2.305621 1.407134 2.306082 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 0.802336 0.672343 0.117354 2 6 0 0.809851 -0.704974 -0.123710 3 6 0 2.010595 -1.388524 -0.213128 4 6 0 3.185667 -0.663941 -0.091250 5 6 0 3.141687 0.703771 0.117693 6 6 0 1.945263 1.367037 0.212504 7 6 0 -0.574514 1.248923 0.118478 8 6 0 -0.554592 -1.257951 -0.167421 9 1 0 2.034394 -2.452282 -0.377788 10 1 0 4.150025 -1.173477 -0.164437 11 1 0 4.073426 1.274454 0.203330 12 1 0 1.928750 2.434921 0.365325 13 1 0 -0.784995 1.981436 0.915733 14 1 0 -0.705318 -1.939095 0.712327 15 1 0 -0.832031 -1.929354 -0.982665 16 1 0 -0.676673 1.842317 -0.823629 17 16 0 -1.882891 0.033144 0.024239 18 8 0 -2.740869 -0.821419 0.831761 19 8 0 -2.716516 0.767752 -0.839153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7460296 0.6474474 0.5560176 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 340.4844307736 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999700 0.023988 0.001877 -0.004605 Ang= 2.81 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) = -0.377519534484E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9989 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 0.009676474 -0.063253919 -0.003335415 2 6 0.012874043 -0.019344421 -0.001873231 3 6 0.011742805 -0.008521773 -0.002443315 4 6 0.006319430 0.020073143 -0.000451313 5 6 0.000886864 0.039933764 0.000221428 6 6 -0.045630539 0.019297375 0.006895300 7 6 -0.020171118 -0.006146834 0.017815723 8 6 0.010830737 -0.027001653 -0.002251294 9 1 0.006503177 -0.000580447 -0.000906946 10 1 -0.000201202 -0.000714601 0.000114516 11 1 0.001751348 -0.000012843 -0.000046727 12 1 -0.009235976 0.000962925 0.001196811 13 1 -0.001224621 0.006815055 0.001345101 14 1 0.000381686 0.001797540 -0.001513516 15 1 0.001236899 0.007688030 -0.006705180 16 1 -0.005517072 0.000705932 -0.000346216 17 16 0.048189035 0.041068504 0.012775614 18 8 -0.012781316 0.007763000 0.024045269 19 8 -0.015630655 -0.020528775 -0.044536612 ------------------------------------------------------------------- Cartesian Forces: Max 0.063253919 RMS 0.018242936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065387151 RMS 0.011697441 Search for a local minimum. Step number 31 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 30 31 DE= -2.95D-02 DEPred=-5.34D-02 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 3.3941D+00 3.0168D+00 Trust test= 5.52D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 ITU= -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.01616 0.01672 0.01832 0.02085 Eigenvalues --- 0.02128 0.02133 0.02188 0.02222 0.02241 Eigenvalues --- 0.02975 0.04489 0.04959 0.05874 0.06849 Eigenvalues --- 0.07656 0.08625 0.09423 0.12065 0.12367 Eigenvalues --- 0.15232 0.15757 0.15953 0.16005 0.16025 Eigenvalues --- 0.19138 0.21670 0.22028 0.22789 0.23842 Eigenvalues --- 0.25174 0.32319 0.33452 0.33644 0.33689 Eigenvalues --- 0.33886 0.34914 0.35743 0.36732 0.37210 Eigenvalues --- 0.37322 0.38960 0.40449 0.42384 0.43973 Eigenvalues --- 0.46112 0.47015 0.48676 0.58130 0.72809 Eigenvalues --- 0.94503 RFO step: Lambda=-3.93712279D-02 EMin= 4.41254780D-03 Quartic linear search produced a step of 0.15764. Iteration 1 RMS(Cart)= 0.09390720 RMS(Int)= 0.01638702 Iteration 2 RMS(Cart)= 0.01884354 RMS(Int)= 0.00508267 Iteration 3 RMS(Cart)= 0.00057033 RMS(Int)= 0.00505768 Iteration 4 RMS(Cart)= 0.00000460 RMS(Int)= 0.00505768 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00505768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 0.02735 -0.00440 0.03096 0.02835 2.67071 R2 2.53388 0.06539 -0.01913 0.06268 0.04359 2.57747 R3 2.82080 -0.00645 0.00914 0.00355 0.01396 2.83476 R4 2.61645 0.01554 -0.00301 0.01073 0.00769 2.62414 R5 2.78336 -0.00106 0.00066 0.00881 0.01032 2.79367 R6 2.61894 0.02685 -0.00587 0.01879 0.01287 2.63181 R7 2.03465 0.00656 -0.00367 0.01299 0.00933 2.04398 R8 2.61591 0.01869 -0.00428 0.01351 0.00923 2.62514 R9 2.06575 -0.00073 0.00143 -0.00386 -0.00243 2.06332 R10 2.59130 0.04147 -0.01117 0.03501 0.02387 2.61517 R11 2.07108 -0.00090 0.00228 -0.00802 -0.00574 2.06535 R12 2.03881 0.00931 -0.00330 0.00928 0.00597 2.04478 R13 2.08427 0.00054 0.00065 -0.00941 -0.00876 2.07551 R14 2.11288 0.00298 0.00249 0.00812 0.01061 2.12348 R15 3.37984 0.01181 -0.02918 -0.01940 -0.05037 3.32946 R16 2.12174 -0.00128 0.00362 0.00868 0.01230 2.13404 R17 2.06350 0.00362 -0.00280 0.00477 0.00197 2.06547 R18 3.51917 -0.01157 0.00884 -0.00783 -0.00035 3.51883 R19 2.75051 0.00209 0.00075 0.01170 0.01245 2.76296 R20 2.65910 0.04830 -0.02336 0.00951 -0.01385 2.64525 A1 2.11528 -0.00453 0.00227 -0.01247 -0.01056 2.10472 A2 1.96661 0.00171 -0.00252 0.01926 0.01753 1.98415 A3 2.19697 0.00274 -0.00021 -0.00934 -0.01054 2.18643 A4 2.09681 -0.00004 -0.00044 0.00042 -0.00014 2.09667 A5 1.94975 0.00693 -0.00684 0.01365 0.00730 1.95704 A6 2.23460 -0.00699 0.00710 -0.01392 -0.00720 2.22740 A7 2.06181 0.00854 -0.00330 0.01143 0.00817 2.06998 A8 2.11392 -0.00489 0.00136 -0.00597 -0.00463 2.10928 A9 2.10745 -0.00365 0.00193 -0.00546 -0.00354 2.10390 A10 2.09776 0.00563 -0.00128 0.00491 0.00369 2.10145 A11 2.09255 -0.00298 0.00140 -0.00547 -0.00410 2.08846 A12 2.09286 -0.00265 -0.00012 0.00056 0.00040 2.09326 A13 2.11304 -0.00356 0.00197 -0.00453 -0.00242 2.11062 A14 2.09354 0.00023 -0.00029 -0.00063 -0.00099 2.09255 A15 2.07658 0.00333 -0.00168 0.00516 0.00341 2.07999 A16 2.08082 -0.00602 0.00070 0.00003 0.00092 2.08174 A17 2.10576 0.00396 -0.00076 -0.00237 -0.00323 2.10254 A18 2.09660 0.00207 0.00006 0.00234 0.00230 2.09890 A19 2.01873 0.00411 0.00242 0.04982 0.05089 2.06962 A20 1.86361 -0.00093 -0.00655 -0.02420 -0.02711 1.83650 A21 1.99561 -0.01534 0.00892 -0.04843 -0.04387 1.95174 A22 1.81229 -0.00316 0.00304 -0.00425 -0.00146 1.81083 A23 1.92831 0.00942 -0.00012 0.01318 0.01596 1.94426 A24 1.82299 0.00697 -0.00983 0.01241 0.00097 1.82396 A25 1.90590 -0.00319 0.00036 -0.04134 -0.03778 1.86812 A26 2.08101 0.00156 0.01177 0.00569 0.01609 2.09710 A27 1.97949 -0.01255 0.00348 -0.04692 -0.04666 1.93284 A28 1.74961 0.00074 -0.00079 0.00544 0.00355 1.75316 A29 1.81749 0.00643 -0.01041 0.02291 0.01092 1.82842 A30 1.89852 0.00918 -0.00709 0.06008 0.05451 1.95303 A31 1.52570 0.01900 -0.00385 0.05725 0.05771 1.58341 A32 2.49991 -0.01923 -0.04677 -0.16035 -0.21425 2.28566 A33 1.68186 -0.00198 0.01913 0.05056 0.07427 1.75613 A34 1.64136 -0.00913 0.02239 0.05687 0.12021 1.76157 A35 1.87309 0.01467 0.00970 0.10310 0.12921 2.00230 A36 3.20756 0.01703 0.01529 0.10781 0.13199 3.33954 A37 2.37681 -0.01204 -0.04637 -0.27107 -0.31317 2.06363 D1 0.04757 -0.00036 0.00343 0.00466 0.00713 0.05470 D2 3.12609 -0.00225 0.00019 0.00633 0.00624 3.13232 D3 3.09502 -0.00102 -0.00303 -0.02339 -0.02641 3.06862 D4 -0.10964 -0.00290 -0.00626 -0.02171 -0.02730 -0.13694 D5 -0.04015 0.00035 -0.00302 -0.00723 -0.00942 -0.04956 D6 3.10516 0.00005 -0.00269 -0.00728 -0.00923 3.09593 D7 -3.07450 0.00123 0.00439 0.02315 0.02665 -3.04785 D8 0.07081 0.00093 0.00472 0.02311 0.02684 0.09765 D9 2.39926 0.00357 0.01945 0.06882 0.08539 2.48465 D10 -1.87748 0.00131 0.02024 0.07503 0.09294 -1.78455 D11 0.12943 0.00092 0.00915 0.04844 0.05594 0.18537 D12 -0.84172 0.00241 0.01272 0.03912 0.05013 -0.79160 D13 1.16471 0.00015 0.01351 0.04533 0.05768 1.22239 D14 -3.11156 -0.00025 0.00242 0.01873 0.02068 -3.09088 D15 -0.02797 -0.00009 -0.00184 0.00035 -0.00101 -0.02898 D16 3.11908 -0.00039 -0.00126 0.00068 -0.00020 3.11889 D17 -3.09514 0.00152 0.00238 -0.00285 -0.00060 -3.09574 D18 0.05191 0.00122 0.00296 -0.00252 0.00021 0.05212 D19 -1.96886 0.00281 0.01271 0.00830 0.01932 -1.94953 D20 2.32029 0.00331 0.00645 0.02943 0.03391 2.35420 D21 0.04932 0.00127 0.00211 -0.01790 -0.01547 0.03386 D22 1.10347 0.00112 0.00890 0.01091 0.01873 1.12220 D23 -0.89057 0.00162 0.00264 0.03204 0.03332 -0.85725 D24 3.12165 -0.00042 -0.00170 -0.01529 -0.01606 3.10559 D25 0.00324 0.00013 0.00013 -0.00337 -0.00318 0.00006 D26 -3.13398 -0.00017 0.00075 -0.00271 -0.00205 -3.13603 D27 3.13940 0.00042 -0.00045 -0.00370 -0.00400 3.13540 D28 0.00218 0.00013 0.00017 -0.00304 -0.00287 -0.00068 D29 0.00375 -0.00024 0.00025 0.00085 0.00094 0.00468 D30 -3.13075 -0.00020 0.00111 0.00057 0.00146 -3.12929 D31 3.14096 0.00006 -0.00037 0.00018 -0.00021 3.14075 D32 0.00646 0.00010 0.00049 -0.00011 0.00031 0.00678 D33 0.01473 -0.00003 0.00119 0.00464 0.00559 0.02032 D34 -3.13056 0.00027 0.00087 0.00467 0.00539 -3.12516 D35 -3.13389 -0.00008 0.00035 0.00490 0.00505 -3.12884 D36 0.00401 0.00022 0.00002 0.00493 0.00485 0.00887 D37 -0.08105 -0.00094 -0.00619 -0.04776 -0.05322 -0.13426 D38 1.54729 0.00861 0.04578 0.11876 0.15440 1.70168 D39 -2.45785 0.01110 0.04017 0.22331 0.25996 -2.19789 D40 -2.39474 -0.00170 -0.01703 -0.08712 -0.10042 -2.49516 D41 -0.76641 0.00786 0.03495 0.07940 0.10719 -0.65922 D42 1.51164 0.01034 0.02934 0.18395 0.21275 1.72439 D43 1.94949 -0.00551 -0.01543 -0.09399 -0.10603 1.84346 D44 -2.70536 0.00405 0.03655 0.07253 0.10158 -2.60378 D45 -0.42732 0.00653 0.03094 0.17708 0.20714 -0.22017 D46 0.01967 -0.00024 0.00240 0.03841 0.04102 0.06070 D47 -2.47962 0.01811 0.05120 0.19481 0.23515 -2.24447 D48 2.08957 -0.00660 -0.00190 -0.02164 -0.02050 2.06907 D49 -0.40972 0.01175 0.04691 0.13475 0.17363 -0.23610 D50 -2.33971 0.00028 -0.01073 0.01592 0.00953 -2.33017 D51 1.44419 0.01864 0.03807 0.17232 0.20366 1.64785 Item Value Threshold Converged? Maximum Force 0.065387 0.000450 NO RMS Force 0.011697 0.000300 NO Maximum Displacement 0.548341 0.001800 NO RMS Displacement 0.106269 0.001200 NO Predicted change in Energy=-3.113307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.565034 -0.468542 0.113422 2 6 0 -3.171648 -0.479997 -0.122585 3 6 0 -2.467477 0.714520 -0.197262 4 6 0 -3.168868 1.910973 -0.070182 5 6 0 -4.543932 1.902297 0.127034 6 6 0 -5.243562 0.710952 0.206819 7 6 0 -5.195117 -1.829124 0.067755 8 6 0 -2.627255 -1.853391 -0.176810 9 1 0 -1.397659 0.718741 -0.356584 10 1 0 -2.633196 2.860428 -0.131427 11 1 0 -5.087703 2.846348 0.214141 12 1 0 -6.316678 0.717072 0.345439 13 1 0 -6.000080 -2.059503 0.778562 14 1 0 -1.972605 -1.985970 0.733763 15 1 0 -1.927028 -2.135645 -0.967168 16 1 0 -5.699259 -1.887326 -0.934818 17 16 0 -3.985960 -3.109991 0.028690 18 8 0 -3.435395 -3.941220 1.098112 19 8 0 -4.393698 -3.815003 -1.109801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413279 0.000000 3 C 2.428149 1.388633 0.000000 4 C 2.764974 2.391546 1.392695 0.000000 5 C 2.370972 2.760579 2.414052 1.389162 0.000000 6 C 1.363938 2.412404 2.805342 2.412703 1.383890 7 C 1.500091 2.439426 3.739034 4.255941 3.788279 8 C 2.399381 1.478349 2.572958 3.804622 4.227430 9 H 3.415086 2.153779 1.081625 2.154212 3.396135 10 H 3.856682 3.383555 2.153304 1.091861 2.153075 11 H 3.357353 3.853468 3.402870 2.153530 1.092934 12 H 2.127855 3.397533 3.887271 3.392174 2.143615 13 H 2.243418 3.362579 4.596381 4.949829 4.270915 14 H 3.067263 2.106892 2.899026 4.154941 4.700900 15 H 3.302421 2.236866 3.001379 4.326877 4.934617 16 H 2.097194 3.004849 4.214025 4.645164 4.101653 17 S 2.705506 2.757328 4.121132 5.087975 5.044208 18 O 3.782221 3.679637 4.928567 5.973618 6.026487 19 O 3.567132 3.686498 5.005959 5.947084 5.851482 6 7 8 9 10 6 C 0.000000 7 C 2.544341 0.000000 8 C 3.683488 2.579595 0.000000 9 H 3.886960 4.592642 2.856587 0.000000 10 H 3.398334 5.347430 4.714041 2.482755 0.000000 11 H 2.141089 4.678995 5.319228 4.297542 2.478754 12 H 1.082049 2.796090 4.526794 4.968862 4.288288 13 H 2.928247 1.098311 3.511576 5.494496 6.030731 14 H 4.272027 3.294351 1.129287 2.972352 4.967143 15 H 4.525567 3.441718 1.093001 2.966574 5.114477 16 H 2.874377 1.123699 3.164322 5.062579 5.708533 17 S 4.026524 1.761876 1.862082 4.637556 6.123848 18 O 5.070165 2.935848 2.576344 5.289967 6.958284 19 O 4.789574 2.443895 2.799770 5.486202 6.972658 11 12 13 14 15 11 H 0.000000 12 H 2.461998 0.000000 13 H 5.021790 2.827932 0.000000 14 H 5.772792 5.131101 4.028396 0.000000 15 H 6.017109 5.397218 4.432057 1.708112 0.000000 16 H 4.909356 2.967011 1.748087 4.084342 3.780534 17 S 6.060215 4.492103 2.392178 2.411255 2.486018 18 O 7.041491 5.528833 3.196964 2.468909 3.130600 19 O 6.827009 5.133739 3.037788 3.550462 2.987482 16 17 18 19 16 H 0.000000 17 S 2.314876 0.000000 18 O 3.671017 1.462097 0.000000 19 O 2.334747 1.399804 2.410218 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 0.758235 0.680301 0.102941 2 6 0 0.773527 -0.717194 -0.107132 3 6 0 1.981384 -1.399376 -0.170474 4 6 0 3.164159 -0.672713 -0.058201 5 6 0 3.129051 0.705355 0.113457 6 6 0 1.924458 1.383154 0.181987 7 6 0 -0.614354 1.282968 0.047580 8 6 0 -0.589117 -1.288986 -0.149219 9 1 0 2.006164 -2.471690 -0.309907 10 1 0 4.123749 -1.190951 -0.110883 11 1 0 4.062480 1.268825 0.189063 12 1 0 1.909931 2.458579 0.300644 13 1 0 -0.859504 2.096400 0.743653 14 1 0 -0.707971 -1.929034 0.773549 15 1 0 -0.858622 -2.009123 -0.926020 16 1 0 -0.683430 1.767158 -0.964096 17 16 0 -1.871587 0.048724 0.032860 18 8 0 -2.690801 -0.497846 1.113543 19 8 0 -2.585632 0.421496 -1.111968 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6432846 0.6525233 0.5761981 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 340.4596729764 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998689 0.051160 0.001554 0.000714 Ang= 5.87 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) = -0.699051094723E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9980 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 0.005090242 -0.036553835 -0.004012928 2 6 0.000655606 -0.015757110 -0.001788878 3 6 0.005885581 -0.007150159 -0.001831689 4 6 0.003175878 0.011636225 -0.000338007 5 6 0.001103431 0.023034510 0.000123784 6 6 -0.023824896 0.006532343 0.005979078 7 6 -0.016659026 -0.001976199 0.010665609 8 6 0.006517718 -0.025536957 0.017414849 9 1 0.003568421 -0.000477586 -0.000796910 10 1 -0.000236019 -0.000470769 0.000080476 11 1 0.000924137 0.000056255 -0.000055010 12 1 -0.005535911 0.000733135 0.001111997 13 1 -0.001758897 0.009691913 0.004134559 14 1 -0.000183078 0.000143753 -0.004380749 15 1 -0.003458816 0.006509981 -0.006673869 16 1 -0.006365536 0.001109665 0.000032096 17 16 0.060506795 0.041561365 0.019074386 18 8 -0.021266634 0.014797597 0.003071273 19 8 -0.008138996 -0.027884125 -0.041810068 ------------------------------------------------------------------- Cartesian Forces: Max 0.060506795 RMS 0.015549422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050419598 RMS 0.008780594 Search for a local minimum. Step number 32 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 31 32 DE= -3.22D-02 DEPred=-3.11D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.80D-01 DXNew= 5.0454D+00 2.3406D+00 Trust test= 1.03D+00 RLast= 7.80D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 ITU= 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01602 0.01644 0.01819 0.02006 0.02085 Eigenvalues --- 0.02128 0.02133 0.02187 0.02225 0.02241 Eigenvalues --- 0.03250 0.04518 0.05275 0.06039 0.07374 Eigenvalues --- 0.08029 0.08670 0.10347 0.11451 0.12714 Eigenvalues --- 0.15297 0.15797 0.15845 0.16016 0.16025 Eigenvalues --- 0.16792 0.21122 0.22033 0.22777 0.23606 Eigenvalues --- 0.24622 0.29131 0.33486 0.33638 0.33700 Eigenvalues --- 0.33907 0.34853 0.35245 0.36067 0.37209 Eigenvalues --- 0.37312 0.37725 0.39504 0.42223 0.43408 Eigenvalues --- 0.45985 0.47140 0.48577 0.49925 0.59553 Eigenvalues --- 0.72691 RFO step: Lambda=-2.99254518D-02 EMin= 1.60244776D-02 Quartic linear search produced a step of 0.59998. Iteration 1 RMS(Cart)= 0.07991876 RMS(Int)= 0.00858784 Iteration 2 RMS(Cart)= 0.00726645 RMS(Int)= 0.00498033 Iteration 3 RMS(Cart)= 0.00009518 RMS(Int)= 0.00497957 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00497957 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00497957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67071 0.01231 0.01701 0.02985 0.04646 2.71717 R2 2.57747 0.03308 0.02615 0.11211 0.13827 2.71574 R3 2.83476 -0.01148 0.00838 -0.04038 -0.03119 2.80357 R4 2.62414 0.00689 0.00461 0.02093 0.02537 2.64950 R5 2.79367 -0.00256 0.00619 0.00689 0.01319 2.80687 R6 2.63181 0.01544 0.00772 0.03887 0.04658 2.67839 R7 2.04398 0.00364 0.00560 0.02271 0.02831 2.07228 R8 2.62514 0.00972 0.00554 0.02935 0.03505 2.66018 R9 2.06332 -0.00053 -0.00146 -0.00532 -0.00677 2.05654 R10 2.61517 0.02348 0.01432 0.06641 0.08091 2.69608 R11 2.06535 -0.00042 -0.00344 -0.00839 -0.01184 2.05351 R12 2.04478 0.00564 0.00358 0.02418 0.02776 2.07254 R13 2.07551 0.00193 -0.00526 0.00200 -0.00326 2.07225 R14 2.12348 0.00277 0.00636 0.00774 0.01411 2.13759 R15 3.32946 0.01525 -0.03022 0.06635 0.03561 3.36507 R16 2.13404 -0.00366 0.00738 -0.01951 -0.01213 2.12191 R17 2.06547 0.00093 0.00118 0.00332 0.00450 2.06997 R18 3.51883 -0.02170 -0.00021 -0.08461 -0.08488 3.43395 R19 2.76296 -0.01417 0.00747 -0.03399 -0.02652 2.73644 R20 2.64525 0.05042 -0.00831 0.15748 0.14917 2.79441 A1 2.10472 -0.00050 -0.00633 -0.00273 -0.00909 2.09564 A2 1.98415 0.00060 0.01052 0.01198 0.02238 2.00653 A3 2.18643 -0.00006 -0.00632 -0.00619 -0.01252 2.17391 A4 2.09667 -0.00096 -0.00008 -0.00959 -0.00949 2.08718 A5 1.95704 0.00867 0.00438 0.04859 0.05192 2.00897 A6 2.22740 -0.00781 -0.00432 -0.03940 -0.04283 2.18457 A7 2.06998 0.00524 0.00490 0.02574 0.03017 2.10015 A8 2.10928 -0.00313 -0.00278 -0.01783 -0.02040 2.08889 A9 2.10390 -0.00211 -0.00213 -0.00785 -0.00976 2.09414 A10 2.10145 0.00263 0.00222 0.00810 0.01019 2.11165 A11 2.08846 -0.00133 -0.00246 -0.00409 -0.00651 2.08195 A12 2.09326 -0.00130 0.00024 -0.00396 -0.00368 2.08959 A13 2.11062 -0.00288 -0.00145 -0.01523 -0.01660 2.09402 A14 2.09255 0.00059 -0.00060 0.00067 0.00003 2.09258 A15 2.07999 0.00229 0.00205 0.01454 0.01654 2.09652 A16 2.08174 -0.00347 0.00055 -0.00473 -0.00425 2.07750 A17 2.10254 0.00245 -0.00194 0.00086 -0.00105 2.10148 A18 2.09890 0.00102 0.00138 0.00390 0.00530 2.10420 A19 2.06962 -0.00090 0.03053 -0.01630 0.01239 2.08201 A20 1.83650 0.00094 -0.01627 0.01763 0.00784 1.84434 A21 1.95174 -0.01395 -0.02632 -0.07272 -0.10006 1.85168 A22 1.81083 -0.00293 -0.00088 -0.03325 -0.03668 1.77415 A23 1.94426 0.01228 0.00957 0.05077 0.06219 2.00646 A24 1.82396 0.00578 0.00058 0.06863 0.06591 1.88987 A25 1.86812 -0.00010 -0.02267 0.01316 -0.00363 1.86449 A26 2.09710 0.00052 0.00965 -0.04503 -0.03743 2.05967 A27 1.93284 -0.01052 -0.02799 -0.06542 -0.09549 1.83735 A28 1.75316 0.00078 0.00213 0.03378 0.03232 1.78548 A29 1.82842 0.00520 0.00655 0.05478 0.05790 1.88632 A30 1.95303 0.00604 0.03270 0.03571 0.06609 2.01912 A31 1.58341 0.01515 0.03463 0.07987 0.11758 1.70099 A32 2.28566 -0.01730 -0.12855 -0.03226 -0.17342 2.11224 A33 1.75613 0.00328 0.04456 -0.00292 0.04451 1.80065 A34 1.76157 -0.00264 0.07212 -0.01720 0.09084 1.85241 A35 2.00230 0.00573 0.07752 -0.04580 0.04404 2.04635 A36 3.33954 0.01843 0.07919 0.07696 0.16210 3.50164 A37 2.06363 -0.00025 -0.18790 0.08326 -0.10055 1.96309 D1 0.05470 -0.00146 0.00428 -0.03763 -0.03443 0.02027 D2 3.13232 -0.00334 0.00374 -0.04520 -0.04208 3.09024 D3 3.06862 -0.00124 -0.01584 -0.01329 -0.02887 3.03975 D4 -0.13694 -0.00312 -0.01638 -0.02087 -0.03652 -0.17346 D5 -0.04956 0.00123 -0.00565 0.02939 0.02484 -0.02473 D6 3.09593 0.00070 -0.00554 0.02138 0.01667 3.11260 D7 -3.04785 0.00093 0.01599 0.00064 0.01601 -3.03184 D8 0.09765 0.00040 0.01610 -0.00737 0.00785 0.10549 D9 2.48465 0.00170 0.05123 -0.03657 0.01168 2.49633 D10 -1.78455 -0.00183 0.05576 -0.07498 -0.02229 -1.80684 D11 0.18537 -0.00101 0.03356 -0.01855 0.01208 0.19745 D12 -0.79160 0.00191 0.03007 -0.01051 0.01799 -0.77361 D13 1.22239 -0.00163 0.03461 -0.04892 -0.01598 1.20641 D14 -3.09088 -0.00080 0.01241 0.00751 0.01839 -3.07249 D15 -0.02898 0.00060 -0.00061 0.01972 0.02008 -0.00890 D16 3.11889 0.00003 -0.00012 0.00942 0.01004 3.12892 D17 -3.09574 0.00208 -0.00036 0.02482 0.02460 -3.07114 D18 0.05212 0.00151 0.00013 0.01453 0.01456 0.06668 D19 -1.94953 0.00184 0.01159 -0.00492 0.00443 -1.94510 D20 2.35420 0.00061 0.02034 -0.03242 -0.01264 2.34156 D21 0.03386 0.00266 -0.00928 0.03423 0.02379 0.05765 D22 1.12220 0.00017 0.01124 -0.01146 -0.00191 1.12030 D23 -0.85725 -0.00106 0.01999 -0.03896 -0.01898 -0.87623 D24 3.10559 0.00099 -0.00963 0.02769 0.01745 3.12304 D25 0.00006 0.00027 -0.00191 0.00392 0.00217 0.00223 D26 -3.13603 -0.00029 -0.00123 -0.00502 -0.00638 3.14078 D27 3.13540 0.00083 -0.00240 0.01414 0.01221 -3.13558 D28 -0.00068 0.00028 -0.00172 0.00521 0.00366 0.00297 D29 0.00468 -0.00057 0.00056 -0.01189 -0.01159 -0.00690 D30 -3.12929 -0.00046 0.00088 -0.00831 -0.00775 -3.13704 D31 3.14075 -0.00001 -0.00013 -0.00293 -0.00301 3.13775 D32 0.00678 0.00010 0.00019 0.00065 0.00083 0.00761 D33 0.02032 -0.00026 0.00335 -0.00530 -0.00227 0.01805 D34 -3.12516 0.00027 0.00324 0.00269 0.00589 -3.11927 D35 -3.12884 -0.00038 0.00303 -0.00892 -0.00619 -3.13503 D36 0.00887 0.00015 0.00291 -0.00093 0.00197 0.01084 D37 -0.13426 0.00083 -0.03193 0.02643 -0.00485 -0.13911 D38 1.70168 0.00666 0.09263 0.06734 0.14786 1.84955 D39 -2.19789 0.00108 0.15597 -0.05683 0.09570 -2.10219 D40 -2.49516 0.00369 -0.06025 0.07087 0.01552 -2.47965 D41 -0.65922 0.00951 0.06431 0.11178 0.16822 -0.49099 D42 1.72439 0.00394 0.12765 -0.01240 0.11606 1.84045 D43 1.84346 -0.00124 -0.06362 0.05159 -0.00960 1.83386 D44 -2.60378 0.00458 0.06095 0.09250 0.14311 -2.46067 D45 -0.22017 -0.00099 0.12428 -0.03167 0.09095 -0.12922 D46 0.06070 -0.00205 0.02461 -0.03418 -0.00875 0.05195 D47 -2.24447 0.01226 0.14108 -0.01915 0.10816 -2.13631 D48 2.06907 -0.00428 -0.01230 -0.01979 -0.02956 2.03951 D49 -0.23610 0.01004 0.10417 -0.00476 0.08735 -0.14875 D50 -2.33017 0.00172 0.00572 0.06149 0.07503 -2.25515 D51 1.64785 0.01603 0.12219 0.07652 0.19193 1.83978 Item Value Threshold Converged? Maximum Force 0.050420 0.000450 NO RMS Force 0.008781 0.000300 NO Maximum Displacement 0.417081 0.001800 NO RMS Displacement 0.080195 0.001200 NO Predicted change in Energy=-2.565026D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591961 -0.527531 0.122228 2 6 0 -3.176361 -0.540545 -0.129482 3 6 0 -2.479489 0.672116 -0.227405 4 6 0 -3.165387 1.904849 -0.090355 5 6 0 -4.552272 1.939968 0.148302 6 6 0 -5.289674 0.722615 0.247197 7 6 0 -5.249195 -1.856636 0.071719 8 6 0 -2.555972 -1.889482 -0.170654 9 1 0 -1.397797 0.663849 -0.407445 10 1 0 -2.607572 2.836010 -0.168622 11 1 0 -5.060993 2.895199 0.246237 12 1 0 -6.373817 0.739167 0.412122 13 1 0 -6.059763 -2.081393 0.775255 14 1 0 -1.894503 -1.970778 0.733050 15 1 0 -1.862061 -2.111827 -0.988523 16 1 0 -5.791454 -1.891884 -0.920374 17 16 0 -3.933997 -3.056498 0.032375 18 8 0 -3.616899 -3.854727 1.198208 19 8 0 -4.172988 -3.776851 -1.236736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437863 0.000000 3 C 2.454370 1.402058 0.000000 4 C 2.827857 2.445731 1.417345 0.000000 5 C 2.467956 2.850130 2.458665 1.407708 0.000000 6 C 1.437110 2.490693 2.850426 2.454427 1.426706 7 C 1.483587 2.463579 3.762357 4.303173 3.860800 8 C 2.466970 1.485331 2.563368 3.843797 4.330316 9 H 3.450017 2.165898 1.096604 2.182888 3.447905 10 H 3.916095 3.424351 2.168478 1.088276 2.164530 11 H 3.456943 3.936666 3.439563 2.165043 1.086671 12 H 2.205351 3.486362 3.947059 3.450408 2.197624 13 H 2.235034 3.392164 4.626608 5.001682 4.340156 14 H 3.119671 2.105395 2.872207 4.160965 4.764411 15 H 3.346059 2.221320 2.951416 4.317296 4.994662 16 H 2.094579 3.048006 4.245399 4.690452 4.166622 17 S 2.614702 2.632533 4.010691 5.022030 5.035909 18 O 3.630249 3.597309 4.880408 5.919203 5.962861 19 O 3.546886 3.562718 4.866210 5.883125 5.894422 6 7 8 9 10 6 C 0.000000 7 C 2.585530 0.000000 8 C 3.804046 2.704306 0.000000 9 H 3.946988 4.627711 2.813705 0.000000 10 H 3.439915 5.390443 4.725774 2.497774 0.000000 11 H 2.184587 4.758762 5.416835 4.338805 2.488953 12 H 1.096741 2.849358 4.671762 5.043623 4.349554 13 H 2.955393 1.096586 3.634299 5.537966 6.081890 14 H 4.360918 3.421162 1.122868 2.913538 4.942337 15 H 4.616231 3.558358 1.095381 2.873598 5.070416 16 H 2.906993 1.131165 3.321208 5.108726 5.749367 17 S 4.020659 1.780720 1.817168 4.524017 6.043299 18 O 4.965345 2.815268 2.619454 5.283944 6.903110 19 O 4.867673 2.560762 2.704336 5.301813 6.879050 11 12 13 14 15 11 H 0.000000 12 H 2.529723 0.000000 13 H 5.103320 2.861128 0.000000 14 H 5.825924 5.245098 4.166943 0.000000 15 H 6.068617 5.517782 4.553301 1.727646 0.000000 16 H 4.981036 3.006181 1.727154 4.233942 3.936134 17 S 6.061234 4.528134 2.453892 2.414388 2.495507 18 O 6.968009 5.415015 3.048145 2.594665 3.301356 19 O 6.892316 5.287419 3.237686 3.511901 2.859074 16 17 18 19 16 H 0.000000 17 S 2.390440 0.000000 18 O 3.615221 1.448063 0.000000 19 O 2.504519 1.478739 2.498850 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 0.699360 0.710736 0.058736 2 6 0 0.694604 -0.721813 -0.064684 3 6 0 1.911405 -1.417150 -0.105518 4 6 0 3.140163 -0.714098 -0.036683 5 6 0 3.167157 0.688816 0.076211 6 6 0 1.945400 1.424577 0.114393 7 6 0 -0.634260 1.352535 -0.044129 8 6 0 -0.650373 -1.351723 -0.043349 9 1 0 1.909501 -2.510677 -0.187588 10 1 0 4.074640 -1.270919 -0.069059 11 1 0 4.119423 1.210180 0.123366 12 1 0 1.955508 2.519238 0.181148 13 1 0 -0.861326 2.221655 0.584816 14 1 0 -0.723404 -1.929774 0.916524 15 1 0 -0.871658 -2.117705 -0.794459 16 1 0 -0.677364 1.803193 -1.080750 17 16 0 -1.825573 0.031727 0.040734 18 8 0 -2.616657 -0.184225 1.234232 19 8 0 -2.552954 0.151212 -1.241183 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4964248 0.6598441 0.5855934 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 338.7668067463 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998738 0.050037 -0.001495 0.004027 Ang= 5.76 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) = -0.873327259637E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9975 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 -0.002807633 0.037860159 -0.001847865 2 6 -0.015501488 0.012615483 0.002690098 3 6 -0.008919345 0.003632214 0.001697651 4 6 -0.006263673 -0.015048153 0.001028891 5 6 0.001859149 -0.026848040 -0.001182932 6 6 0.029366883 -0.013339018 -0.003525102 7 6 -0.000233847 -0.005623201 -0.002417751 8 6 -0.008592358 -0.005982318 0.021095606 9 1 -0.004843020 0.000768202 0.000415077 10 1 -0.000099594 -0.000572660 -0.000160351 11 1 -0.000649410 -0.001323583 0.000276536 12 1 0.007839889 -0.000677659 -0.000743242 13 1 0.001536978 0.005283561 0.005824527 14 1 0.001857023 -0.002141792 -0.003142094 15 1 -0.004504807 0.001759534 -0.005582618 16 1 -0.000666767 -0.003099020 0.002884032 17 16 0.017229053 -0.005506854 -0.040719324 18 8 -0.011868197 0.009003833 0.000802518 19 8 0.005261164 0.009239314 0.022606343 ------------------------------------------------------------------- Cartesian Forces: Max 0.040719324 RMS 0.011592929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044899208 RMS 0.007340837 Search for a local minimum. Step number 33 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 32 33 DE= -1.74D-02 DEPred=-2.57D-02 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 5.0454D+00 1.8531D+00 Trust test= 6.79D-01 RLast= 6.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 0 -1 0 -1 0 1 1 1 1 0 0 ITU= 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01598 0.01660 0.01874 0.02083 0.02121 Eigenvalues --- 0.02132 0.02146 0.02187 0.02237 0.02243 Eigenvalues --- 0.03471 0.04604 0.05528 0.06352 0.07562 Eigenvalues --- 0.08021 0.09103 0.10267 0.10824 0.13305 Eigenvalues --- 0.15701 0.15865 0.16005 0.16021 0.17733 Eigenvalues --- 0.19148 0.21067 0.22029 0.22711 0.23436 Eigenvalues --- 0.24514 0.29745 0.33521 0.33636 0.33717 Eigenvalues --- 0.33967 0.35155 0.35354 0.36985 0.37209 Eigenvalues --- 0.37351 0.37855 0.40569 0.42321 0.45522 Eigenvalues --- 0.46068 0.48238 0.48541 0.58658 0.68945 Eigenvalues --- 0.73810 RFO step: Lambda=-1.34324751D-02 EMin= 1.59769153D-02 Quartic linear search produced a step of -0.14851. Iteration 1 RMS(Cart)= 0.06060602 RMS(Int)= 0.00373587 Iteration 2 RMS(Cart)= 0.00382238 RMS(Int)= 0.00052558 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00052547 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71717 -0.01979 -0.00690 -0.02829 -0.03523 2.68194 R2 2.71574 -0.04490 -0.02053 -0.05169 -0.07220 2.64354 R3 2.80357 -0.00144 0.00463 -0.00422 0.00029 2.80387 R4 2.64950 -0.01460 -0.00377 -0.01748 -0.02126 2.62825 R5 2.80687 -0.00099 -0.00196 0.00489 0.00292 2.80979 R6 2.67839 -0.02132 -0.00692 -0.02704 -0.03398 2.64442 R7 2.07228 -0.00485 -0.00420 -0.00920 -0.01340 2.05888 R8 2.66018 -0.01636 -0.00520 -0.01808 -0.02329 2.63689 R9 2.05654 -0.00053 0.00101 -0.00044 0.00057 2.05711 R10 2.69608 -0.02902 -0.01202 -0.04210 -0.05411 2.64198 R11 2.05351 -0.00083 0.00176 0.00133 0.00308 2.05660 R12 2.07254 -0.00787 -0.00412 -0.00983 -0.01396 2.05858 R13 2.07225 0.00152 0.00048 -0.00396 -0.00348 2.06877 R14 2.13759 -0.00211 -0.00210 -0.00283 -0.00492 2.13267 R15 3.36507 -0.00403 -0.00529 -0.03815 -0.04337 3.32171 R16 2.12191 -0.00128 0.00180 -0.00335 -0.00155 2.12036 R17 2.06997 0.00096 -0.00067 -0.00721 -0.00788 2.06209 R18 3.43395 -0.01478 0.01260 -0.04061 -0.02793 3.40602 R19 2.73644 -0.00692 0.00394 -0.02885 -0.02492 2.71153 R20 2.79441 -0.02475 -0.02215 -0.02089 -0.04304 2.75137 A1 2.09564 0.00209 0.00135 0.00589 0.00719 2.10282 A2 2.00653 0.00049 -0.00332 0.00513 0.00175 2.00828 A3 2.17391 -0.00250 0.00186 -0.00948 -0.00760 2.16631 A4 2.08718 0.00046 0.00141 -0.00137 -0.00009 2.08709 A5 2.00897 0.00089 -0.00771 0.00328 -0.00426 2.00471 A6 2.18457 -0.00138 0.00636 -0.00164 0.00467 2.18924 A7 2.10015 -0.00501 -0.00448 -0.00607 -0.01061 2.08954 A8 2.08889 0.00326 0.00303 0.00235 0.00541 2.09430 A9 2.09414 0.00175 0.00145 0.00369 0.00518 2.09932 A10 2.11165 -0.00333 -0.00151 -0.00392 -0.00550 2.10615 A11 2.08195 0.00142 0.00097 0.00297 0.00397 2.08591 A12 2.08959 0.00191 0.00055 0.00094 0.00151 2.09110 A13 2.09402 0.00248 0.00247 0.00381 0.00625 2.10027 A14 2.09258 0.00003 0.00000 0.00115 0.00116 2.09374 A15 2.09652 -0.00251 -0.00246 -0.00500 -0.00744 2.08909 A16 2.07750 0.00333 0.00063 0.00219 0.00282 2.08032 A17 2.10148 -0.00224 0.00016 -0.00392 -0.00377 2.09771 A18 2.10420 -0.00109 -0.00079 0.00172 0.00093 2.10513 A19 2.08201 -0.00326 -0.00184 -0.01970 -0.02140 2.06061 A20 1.84434 0.00185 -0.00116 0.01171 0.00981 1.85414 A21 1.85168 -0.00101 0.01486 -0.01786 -0.00302 1.84867 A22 1.77415 0.00051 0.00545 0.01595 0.02191 1.79607 A23 2.00646 0.00309 -0.00924 0.02273 0.01331 2.01977 A24 1.88987 -0.00103 -0.00979 -0.01136 -0.02080 1.86907 A25 1.86449 0.00047 0.00054 0.02429 0.02426 1.88876 A26 2.05967 -0.00117 0.00556 -0.01610 -0.01087 2.04880 A27 1.83735 0.00115 0.01418 -0.01870 -0.00439 1.83296 A28 1.78548 0.00098 -0.00480 0.01864 0.01439 1.79988 A29 1.88632 0.00183 -0.00860 0.00884 0.00046 1.88678 A30 2.01912 -0.00274 -0.00982 -0.00951 -0.01909 2.00003 A31 1.70099 -0.00128 -0.01746 0.02542 0.00762 1.70861 A32 2.11224 -0.00940 0.02575 -0.16008 -0.13156 1.98068 A33 1.80065 0.00476 -0.00661 0.08666 0.08101 1.88166 A34 1.85241 0.00279 -0.01349 0.08453 0.06899 1.92140 A35 2.04635 0.00028 -0.00654 0.08187 0.07763 2.12398 A36 3.50164 0.00348 -0.02407 0.11208 0.08863 3.59027 A37 1.96309 0.00431 0.01493 -0.12541 -0.11021 1.85288 D1 0.02027 -0.00083 0.00511 -0.03671 -0.03160 -0.01133 D2 3.09024 -0.00145 0.00625 -0.03276 -0.02651 3.06373 D3 3.03975 -0.00037 0.00429 -0.02431 -0.02005 3.01970 D4 -0.17346 -0.00100 0.00542 -0.02036 -0.01497 -0.18843 D5 -0.02473 0.00076 -0.00369 0.02592 0.02215 -0.00258 D6 3.11260 0.00071 -0.00248 0.02156 0.01906 3.13166 D7 -3.03184 -0.00001 -0.00238 0.01105 0.00869 -3.02315 D8 0.10549 -0.00006 -0.00117 0.00669 0.00560 0.11109 D9 2.49633 -0.00069 -0.00173 0.01006 0.00868 2.50501 D10 -1.80684 -0.00047 0.00331 0.02811 0.03169 -1.77515 D11 0.19745 -0.00126 -0.00179 0.01260 0.01119 0.20863 D12 -0.77361 0.00017 -0.00267 0.02439 0.02191 -0.75169 D13 1.20641 0.00039 0.00237 0.04243 0.04492 1.25133 D14 -3.07249 -0.00040 -0.00273 0.02692 0.02442 -3.04808 D15 -0.00890 0.00035 -0.00298 0.02299 0.01980 0.01090 D16 3.12892 0.00028 -0.00149 0.01769 0.01605 -3.13821 D17 -3.07114 0.00093 -0.00365 0.01839 0.01455 -3.05659 D18 0.06668 0.00086 -0.00216 0.01310 0.01080 0.07748 D19 -1.94510 -0.00004 -0.00066 0.00317 0.00259 -1.94251 D20 2.34156 -0.00095 0.00188 -0.02879 -0.02700 2.31455 D21 0.05765 0.00277 -0.00353 0.01530 0.01186 0.06950 D22 1.12030 -0.00061 0.00028 0.00740 0.00777 1.12806 D23 -0.87623 -0.00152 0.00282 -0.02456 -0.02183 -0.89806 D24 3.12304 0.00220 -0.00259 0.01953 0.01703 3.14007 D25 0.00223 0.00025 -0.00032 0.00156 0.00110 0.00334 D26 3.14078 0.00003 0.00095 -0.00427 -0.00335 3.13743 D27 -3.13558 0.00033 -0.00181 0.00687 0.00487 -3.13071 D28 0.00297 0.00010 -0.00054 0.00104 0.00041 0.00339 D29 -0.00690 -0.00028 0.00172 -0.01234 -0.01059 -0.01749 D30 -3.13704 -0.00035 0.00115 -0.00869 -0.00745 3.13870 D31 3.13775 -0.00005 0.00045 -0.00648 -0.00612 3.13162 D32 0.00761 -0.00012 -0.00012 -0.00284 -0.00298 0.00463 D33 0.01805 -0.00019 0.00034 -0.00160 -0.00115 0.01689 D34 -3.11927 -0.00013 -0.00087 0.00279 0.00196 -3.11731 D35 -3.13503 -0.00009 0.00092 -0.00521 -0.00423 -3.13926 D36 0.01084 -0.00004 -0.00029 -0.00083 -0.00111 0.00972 D37 -0.13911 0.00275 0.00072 -0.00348 -0.00286 -0.14197 D38 1.84955 0.00143 -0.02196 0.05360 0.03302 1.88257 D39 -2.10219 -0.00157 -0.01421 0.12193 0.10735 -1.99485 D40 -2.47965 0.00559 -0.00230 0.02117 0.01847 -2.46118 D41 -0.49099 0.00428 -0.02498 0.07825 0.05435 -0.43664 D42 1.84045 0.00128 -0.01724 0.14658 0.12868 1.96913 D43 1.83386 0.00391 0.00143 -0.00382 -0.00239 1.83147 D44 -2.46067 0.00259 -0.02125 0.05326 0.03349 -2.42718 D45 -0.12922 -0.00040 -0.01351 0.12160 0.10782 -0.02141 D46 0.05195 -0.00282 0.00130 -0.00528 -0.00393 0.04801 D47 -2.13631 0.00711 -0.01606 0.12904 0.11390 -2.02241 D48 2.03951 -0.00092 0.00439 0.01743 0.02189 2.06140 D49 -0.14875 0.00901 -0.01297 0.15175 0.13972 -0.00903 D50 -2.25515 -0.00004 -0.01114 0.04120 0.02922 -2.22592 D51 1.83978 0.00989 -0.02850 0.17552 0.14706 1.98683 Item Value Threshold Converged? Maximum Force 0.044899 0.000450 NO RMS Force 0.007341 0.000300 NO Maximum Displacement 0.356019 0.001800 NO RMS Displacement 0.060997 0.001200 NO Predicted change in Energy=-9.088224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.576294 -0.519162 0.120812 2 6 0 -3.180600 -0.534792 -0.136050 3 6 0 -2.490495 0.667057 -0.252944 4 6 0 -3.175741 1.877952 -0.103300 5 6 0 -4.544780 1.892556 0.166173 6 6 0 -5.256849 0.693896 0.270027 7 6 0 -5.240479 -1.844800 0.065730 8 6 0 -2.566200 -1.888387 -0.169181 9 1 0 -1.419557 0.662943 -0.453214 10 1 0 -2.631515 2.816581 -0.191597 11 1 0 -5.065652 2.840942 0.283044 12 1 0 -6.329865 0.700534 0.457882 13 1 0 -6.049503 -2.045406 0.775451 14 1 0 -1.895737 -1.991265 0.724621 15 1 0 -1.902654 -2.118151 -1.004442 16 1 0 -5.763335 -1.894472 -0.933170 17 16 0 -3.944837 -3.032155 0.030206 18 8 0 -3.805296 -3.763101 1.257040 19 8 0 -3.992766 -3.705151 -1.259990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419220 0.000000 3 C 2.428450 1.390809 0.000000 4 C 2.785307 2.412971 1.399365 0.000000 5 C 2.412351 2.800775 2.428496 1.395384 0.000000 6 C 1.398903 2.446504 2.815481 2.423298 1.398075 7 C 1.483742 2.449477 3.738100 4.260352 3.802883 8 C 2.449358 1.486878 2.557937 3.815913 4.280511 9 H 3.419338 2.153238 1.089511 2.163994 3.415056 10 H 3.873881 3.396510 2.155019 1.088578 2.154624 11 H 3.399426 3.889042 3.412404 2.156010 1.088303 12 H 2.162472 3.434626 3.904761 3.413171 2.166227 13 H 2.219981 3.367996 4.591469 4.942009 4.259455 14 H 3.117220 2.124368 2.894139 4.158690 4.734274 15 H 3.312297 2.212301 2.944094 4.289714 4.943373 16 H 2.100338 3.025665 4.211368 4.649249 4.127349 17 S 2.592697 2.616968 3.984903 4.971769 4.962982 18 O 3.522583 3.571124 4.861589 5.836809 5.807175 19 O 3.521028 3.460351 4.731507 5.759904 5.802842 6 7 8 9 10 6 C 0.000000 7 C 2.546956 0.000000 8 C 3.755088 2.684930 0.000000 9 H 3.904977 4.599731 2.811540 0.000000 10 H 3.407531 5.348027 4.705476 2.485044 0.000000 11 H 2.155582 4.694036 5.368271 4.310426 2.480101 12 H 1.089356 2.796296 4.610954 4.994260 4.310136 13 H 2.896123 1.094745 3.612532 5.502834 6.021357 14 H 4.325947 3.412167 1.122046 2.942595 4.949365 15 H 4.558783 3.515831 1.091213 2.876060 5.054062 16 H 2.898941 1.128560 3.287155 5.063511 5.705458 17 S 3.957568 1.757772 1.802387 4.501609 5.998477 18 O 4.790201 2.675602 2.661582 5.310988 6.838752 19 O 4.826020 2.602926 2.554522 5.133472 6.747403 11 12 13 14 15 11 H 0.000000 12 H 2.492017 0.000000 13 H 5.008675 2.778424 0.000000 14 H 5.795997 5.194075 4.154429 0.000000 15 H 6.021195 5.448263 4.513277 1.733727 0.000000 16 H 4.938632 2.998339 1.738982 4.209032 3.867812 17 S 5.984432 4.450195 2.441041 2.400932 2.465038 18 O 6.793420 5.190003 2.866857 2.658813 3.382338 19 O 6.810534 5.274767 3.335856 3.357620 2.636748 16 17 18 19 16 H 0.000000 17 S 2.351457 0.000000 18 O 3.481768 1.434878 0.000000 19 O 2.553484 1.455962 2.524666 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 0.692636 0.698915 0.004243 2 6 0 0.690511 -0.720132 -0.017825 3 6 0 1.898999 -1.408508 -0.024493 4 6 0 3.103268 -0.696358 0.003849 5 6 0 3.104679 0.698482 0.042773 6 6 0 1.899114 1.406388 0.032929 7 6 0 -0.639899 1.332051 -0.153807 8 6 0 -0.656816 -1.344483 0.057678 9 1 0 1.905238 -2.497815 -0.044595 10 1 0 4.047146 -1.238664 0.002466 11 1 0 4.048036 1.240590 0.067263 12 1 0 1.895340 2.495711 0.040432 13 1 0 -0.846592 2.245513 0.413055 14 1 0 -0.750064 -1.858561 1.050661 15 1 0 -0.882344 -2.139410 -0.655045 16 1 0 -0.698003 1.681694 -1.225264 17 16 0 -1.814024 0.037101 0.031383 18 8 0 -2.539717 0.095734 1.267832 19 8 0 -2.491450 -0.135835 -1.245729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5189731 0.6796392 0.6045721 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 341.4434388334 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998743 0.050101 -0.000336 -0.001162 Ang= 5.75 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) = -0.940592163368E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9973 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 -0.003524268 0.008014715 -0.001557101 2 6 -0.001820080 -0.001978492 0.001267220 3 6 0.004462481 -0.000135176 -0.000152191 4 6 0.000661150 0.001968939 0.000267356 5 6 -0.000172678 0.001664835 -0.000388599 6 6 0.000618751 -0.006473351 0.000488703 7 6 -0.007980743 -0.005168196 -0.011379011 8 6 -0.002216534 -0.001875224 0.027596587 9 1 -0.000116123 0.000363254 -0.000263476 10 1 0.000378752 0.000574786 -0.000311262 11 1 -0.000271207 0.000562682 0.000338973 12 1 0.000809864 0.000175971 0.000194782 13 1 0.000272704 0.003633405 0.006335882 14 1 0.002213001 0.000627400 -0.003854931 15 1 -0.001712804 0.001318725 -0.007182022 16 1 -0.003965042 -0.000104580 0.002541518 17 16 0.023684328 0.007876242 -0.028302928 18 8 -0.003551132 -0.003677072 0.005218838 19 8 -0.007770420 -0.007368864 0.009141660 ------------------------------------------------------------------- Cartesian Forces: Max 0.028302928 RMS 0.007227270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011690471 RMS 0.002843372 Search for a local minimum. Step number 34 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 33 34 DE= -6.73D-03 DEPred=-9.09D-03 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D+00 1.2958D+00 Trust test= 7.40D-01 RLast= 4.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 -1 0 -1 0 1 1 1 1 0 ITU= 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01605 0.01714 0.01837 0.02085 0.02128 Eigenvalues --- 0.02133 0.02186 0.02220 0.02240 0.03399 Eigenvalues --- 0.03812 0.04859 0.06037 0.06444 0.07523 Eigenvalues --- 0.07904 0.08935 0.09997 0.10671 0.13138 Eigenvalues --- 0.15706 0.15822 0.16002 0.16021 0.17209 Eigenvalues --- 0.19966 0.21299 0.22033 0.22645 0.23266 Eigenvalues --- 0.24594 0.29400 0.33498 0.33617 0.33715 Eigenvalues --- 0.33931 0.35077 0.35301 0.37051 0.37273 Eigenvalues --- 0.37699 0.37816 0.40712 0.42070 0.45453 Eigenvalues --- 0.45716 0.47926 0.49208 0.58095 0.60083 Eigenvalues --- 0.73147 RFO step: Lambda=-7.33937645D-03 EMin= 1.60477992D-02 Quartic linear search produced a step of -0.12100. Iteration 1 RMS(Cart)= 0.03095926 RMS(Int)= 0.00120612 Iteration 2 RMS(Cart)= 0.00123189 RMS(Int)= 0.00031602 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00031602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68194 0.00071 0.00426 -0.01169 -0.00729 2.67465 R2 2.64354 -0.00419 0.00874 -0.02783 -0.01906 2.62448 R3 2.80387 0.00452 -0.00004 0.01002 0.00988 2.81375 R4 2.62825 0.00339 0.00257 -0.00141 0.00119 2.62944 R5 2.80979 0.00036 -0.00035 0.00552 0.00530 2.81509 R6 2.64442 0.00194 0.00411 -0.00874 -0.00466 2.63976 R7 2.05888 -0.00007 0.00162 -0.00625 -0.00463 2.05425 R8 2.63689 0.00196 0.00282 -0.00347 -0.00072 2.63618 R9 2.05711 0.00071 -0.00007 0.00196 0.00189 2.05901 R10 2.64198 0.00342 0.00655 -0.01320 -0.00668 2.63529 R11 2.05660 0.00066 -0.00037 0.00354 0.00317 2.05976 R12 2.05858 -0.00076 0.00169 -0.00652 -0.00483 2.05375 R13 2.06877 0.00324 0.00042 0.00557 0.00599 2.07476 R14 2.13267 -0.00041 0.00060 -0.00879 -0.00819 2.12448 R15 3.32171 0.00958 0.00525 0.01799 0.02312 3.34483 R16 2.12036 -0.00181 0.00019 -0.00872 -0.00853 2.11182 R17 2.06209 0.00418 0.00095 0.01046 0.01142 2.07351 R18 3.40602 -0.00242 0.00338 -0.02276 -0.01935 3.38666 R19 2.71153 0.00599 0.00301 -0.00247 0.00054 2.71207 R20 2.75137 -0.00444 0.00521 -0.02704 -0.02183 2.72953 A1 2.10282 -0.00005 -0.00087 0.00056 -0.00075 2.10208 A2 2.00828 -0.00061 -0.00021 -0.00085 -0.00132 2.00696 A3 2.16631 0.00081 0.00092 0.00580 0.00618 2.17249 A4 2.08709 0.00126 0.00001 0.00523 0.00508 2.09217 A5 2.00471 0.00078 0.00052 -0.00341 -0.00254 2.00217 A6 2.18924 -0.00206 -0.00057 -0.00096 -0.00179 2.18745 A7 2.08954 -0.00121 0.00128 -0.00777 -0.00647 2.08307 A8 2.09430 0.00098 -0.00066 0.00490 0.00423 2.09853 A9 2.09932 0.00023 -0.00063 0.00286 0.00222 2.10154 A10 2.10615 -0.00110 0.00066 -0.00354 -0.00294 2.10321 A11 2.08591 0.00046 -0.00048 0.00268 0.00223 2.08814 A12 2.09110 0.00063 -0.00018 0.00084 0.00068 2.09178 A13 2.10027 0.00038 -0.00076 0.00427 0.00345 2.10372 A14 2.09374 -0.00017 -0.00014 -0.00134 -0.00145 2.09229 A15 2.08909 -0.00020 0.00090 -0.00289 -0.00196 2.08712 A16 2.08032 0.00071 -0.00034 0.00089 0.00058 2.08089 A17 2.09771 -0.00016 0.00046 -0.00056 -0.00012 2.09759 A18 2.10513 -0.00055 -0.00011 -0.00034 -0.00046 2.10467 A19 2.06061 -0.00413 0.00259 -0.05761 -0.05508 2.00552 A20 1.85414 0.00247 -0.00119 0.03222 0.03097 1.88511 A21 1.84867 -0.00132 0.00036 0.00473 0.00439 1.85305 A22 1.79607 -0.00058 -0.00265 0.01756 0.01533 1.81140 A23 2.01977 0.00287 -0.00161 -0.00028 -0.00288 2.01689 A24 1.86907 0.00134 0.00252 0.01411 0.01633 1.88540 A25 1.88876 0.00029 -0.00294 0.02949 0.02576 1.91452 A26 2.04880 -0.00344 0.00132 -0.05106 -0.05031 1.99849 A27 1.83296 0.00235 0.00053 0.01492 0.01469 1.84765 A28 1.79988 0.00074 -0.00174 0.01842 0.01750 1.81738 A29 1.88678 0.00267 -0.00006 0.03420 0.03355 1.92032 A30 2.00003 -0.00208 0.00231 -0.03540 -0.03406 1.96597 A31 1.70861 -0.00091 -0.00092 -0.00747 -0.00812 1.70049 A32 1.98068 -0.00216 0.01592 -0.00194 0.01334 1.99402 A33 1.88166 -0.00053 -0.00980 -0.00438 -0.01461 1.86705 A34 1.92140 -0.00091 -0.00835 -0.02598 -0.03443 1.88697 A35 2.12398 -0.00464 -0.00939 -0.04470 -0.05499 2.06899 A36 3.59027 -0.00144 -0.01072 -0.01185 -0.02273 3.56754 A37 1.85288 0.01169 0.01334 0.10584 0.11908 1.97196 D1 -0.01133 -0.00142 0.00382 -0.04680 -0.04288 -0.05421 D2 3.06373 -0.00177 0.00321 -0.03352 -0.03016 3.03357 D3 3.01970 0.00004 0.00243 0.00622 0.00860 3.02830 D4 -0.18843 -0.00031 0.00181 0.01950 0.02132 -0.16711 D5 -0.00258 0.00125 -0.00268 0.03872 0.03590 0.03332 D6 3.13166 0.00100 -0.00231 0.03668 0.03434 -3.11719 D7 -3.02315 -0.00025 -0.00105 -0.01884 -0.02015 -3.04329 D8 0.11109 -0.00050 -0.00068 -0.02088 -0.02171 0.08938 D9 2.50501 -0.00259 -0.00105 -0.08550 -0.08597 2.41904 D10 -1.77515 -0.00388 -0.00383 -0.07264 -0.07679 -1.85194 D11 0.20863 -0.00186 -0.00135 -0.04046 -0.04188 0.16675 D12 -0.75169 -0.00114 -0.00265 -0.03069 -0.03266 -0.78435 D13 1.25133 -0.00243 -0.00543 -0.01783 -0.02347 1.22785 D14 -3.04808 -0.00041 -0.00295 0.01435 0.01143 -3.03664 D15 0.01090 0.00067 -0.00240 0.02508 0.02257 0.03347 D16 -3.13821 0.00044 -0.00194 0.02288 0.02091 -3.11730 D17 -3.05659 0.00093 -0.00176 0.01035 0.00839 -3.04820 D18 0.07748 0.00069 -0.00131 0.00815 0.00673 0.08422 D19 -1.94251 -0.00232 -0.00031 -0.04773 -0.04840 -1.99091 D20 2.31455 -0.00134 0.00327 -0.06152 -0.05768 2.25688 D21 0.06950 0.00202 -0.00143 0.01212 0.01085 0.08036 D22 1.12806 -0.00254 -0.00094 -0.03329 -0.03458 1.09348 D23 -0.89806 -0.00156 0.00264 -0.04708 -0.04386 -0.94192 D24 3.14007 0.00180 -0.00206 0.02656 0.02467 -3.11844 D25 0.00334 0.00022 -0.00013 0.00383 0.00371 0.00705 D26 3.13743 -0.00006 0.00041 -0.00094 -0.00050 3.13694 D27 -3.13071 0.00045 -0.00059 0.00603 0.00536 -3.12535 D28 0.00339 0.00018 -0.00005 0.00126 0.00115 0.00454 D29 -0.01749 -0.00037 0.00128 -0.01187 -0.01053 -0.02802 D30 3.13870 -0.00049 0.00090 -0.01515 -0.01426 3.12444 D31 3.13162 -0.00010 0.00074 -0.00709 -0.00632 3.12530 D32 0.00463 -0.00021 0.00036 -0.01037 -0.01005 -0.00542 D33 0.01689 -0.00034 0.00014 -0.00950 -0.00940 0.00749 D34 -3.11731 -0.00010 -0.00024 -0.00746 -0.00783 -3.12514 D35 -3.13926 -0.00023 0.00051 -0.00622 -0.00568 3.13825 D36 0.00972 0.00002 0.00013 -0.00417 -0.00411 0.00561 D37 -0.14197 0.00254 0.00035 0.04119 0.04151 -0.10046 D38 1.88257 0.00019 -0.00400 0.00649 0.00219 1.88476 D39 -1.99485 -0.00915 -0.01299 -0.06465 -0.07758 -2.07242 D40 -2.46118 0.00709 -0.00223 0.11714 0.11507 -2.34610 D41 -0.43664 0.00475 -0.00658 0.08244 0.07576 -0.36088 D42 1.96913 -0.00460 -0.01557 0.01130 -0.00401 1.96512 D43 1.83147 0.00534 0.00029 0.08615 0.08656 1.91803 D44 -2.42718 0.00299 -0.00405 0.05145 0.04724 -2.37994 D45 -0.02141 -0.00635 -0.01305 -0.01969 -0.03253 -0.05393 D46 0.04801 -0.00253 0.00048 -0.03134 -0.03091 0.01710 D47 -2.02241 0.00068 -0.01378 -0.01620 -0.03017 -2.05258 D48 2.06140 0.00016 -0.00265 0.02518 0.02312 2.08451 D49 -0.00903 0.00336 -0.01691 0.04032 0.02386 0.01483 D50 -2.22592 0.00162 -0.00354 0.05017 0.04645 -2.17947 D51 1.98683 0.00483 -0.01779 0.06532 0.04720 2.03403 Item Value Threshold Converged? Maximum Force 0.011690 0.000450 NO RMS Force 0.002843 0.000300 NO Maximum Displacement 0.136231 0.001800 NO RMS Displacement 0.030800 0.001200 NO Predicted change in Energy=-4.185965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.579558 -0.510161 0.087634 2 6 0 -3.180343 -0.524840 -0.125046 3 6 0 -2.483831 0.674460 -0.237544 4 6 0 -3.172422 1.881843 -0.098259 5 6 0 -4.543373 1.889496 0.159563 6 6 0 -5.254122 0.693028 0.249219 7 6 0 -5.237015 -1.845292 0.040608 8 6 0 -2.566393 -1.882066 -0.137322 9 1 0 -1.412794 0.670124 -0.423454 10 1 0 -2.630913 2.823695 -0.181131 11 1 0 -5.067528 2.837256 0.282313 12 1 0 -6.324926 0.698450 0.434904 13 1 0 -6.004519 -2.010070 0.808205 14 1 0 -1.880874 -1.993236 0.738223 15 1 0 -1.926816 -2.084423 -1.005631 16 1 0 -5.805305 -1.919004 -0.926603 17 16 0 -3.929423 -3.037543 -0.000183 18 8 0 -3.767141 -3.776344 1.219462 19 8 0 -4.064856 -3.769753 -1.237858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415362 0.000000 3 C 2.429226 1.391440 0.000000 4 C 2.781416 2.406845 1.396901 0.000000 5 C 2.401008 2.787090 2.423989 1.395005 0.000000 6 C 1.388817 2.433893 2.812791 2.422291 1.394538 7 C 1.488971 2.449680 3.742531 4.263023 3.800517 8 C 2.446540 1.489680 2.559821 3.812585 4.268638 9 H 3.417993 2.154348 1.087061 2.161089 3.409883 10 H 3.870923 3.393774 2.155000 1.089580 2.155529 11 H 3.388395 3.876996 3.409315 2.156172 1.089980 12 H 2.151197 3.420290 3.899586 3.409246 2.160632 13 H 2.190768 3.324581 4.549235 4.897902 4.214534 14 H 3.147327 2.142438 2.903839 4.169417 4.743348 15 H 3.272700 2.186106 2.917474 4.255129 4.898579 16 H 2.125081 3.078410 4.270016 4.697303 4.156548 17 S 2.611138 2.624954 3.990619 4.978255 4.967712 18 O 3.550916 3.567115 4.855863 5.839962 5.816155 19 O 3.556232 3.542623 4.821960 5.834009 5.848834 6 7 8 9 10 6 C 0.000000 7 C 2.546935 0.000000 8 C 3.742247 2.676796 0.000000 9 H 3.899848 4.600797 2.815375 0.000000 10 H 3.406782 5.351670 4.706407 2.486041 0.000000 11 H 2.152586 4.691844 5.357590 4.307163 2.480334 12 H 1.086798 2.794574 4.594897 4.986644 4.306030 13 H 2.860473 1.097916 3.568070 5.457506 5.977063 14 H 4.339809 3.431069 1.117530 2.943141 4.960906 15 H 4.512189 3.479830 1.097255 2.861936 5.026447 16 H 2.917031 1.124226 3.333899 5.123562 5.755491 17 S 3.966634 1.770006 1.792146 4.501041 6.006078 18 O 4.809134 2.697997 2.621250 5.292750 6.842016 19 O 4.852027 2.590749 2.649517 5.235380 6.829818 11 12 13 14 15 11 H 0.000000 12 H 2.485724 0.000000 13 H 4.964986 2.752835 0.000000 14 H 5.804849 5.204495 4.124273 0.000000 15 H 5.978779 5.400268 4.463541 1.746841 0.000000 16 H 4.962640 2.995792 1.748582 4.263603 3.882819 17 S 5.990689 4.459303 2.452594 2.415030 2.435118 18 O 6.805069 5.213595 2.880055 2.639899 3.346705 19 O 6.853382 5.279289 3.323424 3.439576 2.732304 16 17 18 19 16 H 0.000000 17 S 2.372407 0.000000 18 O 3.494198 1.435164 0.000000 19 O 2.559553 1.444408 2.475298 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 0.705623 0.700299 0.002577 2 6 0 0.706888 -0.714667 -0.030903 3 6 0 1.913947 -1.406009 -0.064927 4 6 0 3.113614 -0.691499 -0.024837 5 6 0 3.106013 0.701079 0.057064 6 6 0 1.901438 1.403677 0.066600 7 6 0 -0.637945 1.331111 -0.115467 8 6 0 -0.642599 -1.340754 0.046866 9 1 0 1.921643 -2.491955 -0.113541 10 1 0 4.061531 -1.228298 -0.046820 11 1 0 4.048020 1.247414 0.103914 12 1 0 1.894829 2.489376 0.115012 13 1 0 -0.806628 2.187839 0.550103 14 1 0 -0.738688 -1.910907 1.003195 15 1 0 -0.843361 -2.087585 -0.731534 16 1 0 -0.725930 1.771241 -1.146208 17 16 0 -1.814002 0.015308 0.020460 18 8 0 -2.541657 0.000573 1.257391 19 8 0 -2.557000 -0.015759 -1.217805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5510681 0.6743353 0.5999476 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 341.2931636764 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 -0.020358 -0.001664 -0.000753 Ang= -2.34 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) = -0.984777405255E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9971 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 -0.000907153 -0.004963752 -0.000824077 2 6 0.001512485 -0.004366846 0.001494106 3 6 0.004217322 -0.002480250 0.000196073 4 6 0.000388726 0.004570905 0.000339745 5 6 0.000539167 0.007065439 -0.000168525 6 6 -0.005533729 -0.001574398 0.000174726 7 6 -0.004585052 -0.001742632 -0.006062597 8 6 -0.001143879 -0.002656097 0.007900844 9 1 0.001060348 0.000152821 -0.000138373 10 1 0.000126810 0.000196998 -0.000246668 11 1 0.000090744 0.000233392 0.000177559 12 1 -0.001314843 0.000510128 0.000183496 13 1 0.000265051 0.000713791 0.003907938 14 1 0.000488005 0.000361067 -0.002544174 15 1 0.001060554 0.001194094 -0.004100465 16 1 -0.002405085 0.000295615 0.003098303 17 16 0.009969008 0.008400458 -0.009602929 18 8 -0.003593348 -0.002557052 0.009161355 19 8 -0.000235129 -0.003353679 -0.002946337 ------------------------------------------------------------------- Cartesian Forces: Max 0.009969008 RMS 0.003642574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008695603 RMS 0.002043467 Search for a local minimum. Step number 35 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 33 34 35 DE= -4.42D-03 DEPred=-4.19D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D+00 1.0039D+00 Trust test= 1.06D+00 RLast= 3.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 -1 0 1 1 1 1 ITU= 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01463 0.01614 0.01749 0.02084 0.02128 Eigenvalues --- 0.02132 0.02186 0.02221 0.02240 0.02885 Eigenvalues --- 0.03668 0.04891 0.06158 0.07171 0.07530 Eigenvalues --- 0.07968 0.08887 0.09931 0.10577 0.13145 Eigenvalues --- 0.15706 0.15838 0.16003 0.16020 0.17433 Eigenvalues --- 0.20312 0.21087 0.22017 0.22390 0.23253 Eigenvalues --- 0.24523 0.29370 0.33491 0.33624 0.33718 Eigenvalues --- 0.33910 0.35203 0.35325 0.36580 0.37240 Eigenvalues --- 0.37538 0.37870 0.40613 0.42178 0.45356 Eigenvalues --- 0.45981 0.48607 0.49301 0.58427 0.67833 Eigenvalues --- 0.78186 RFO step: Lambda=-2.96501774D-03 EMin= 1.46274787D-02 Quartic linear search produced a step of 0.21319. Iteration 1 RMS(Cart)= 0.03155472 RMS(Int)= 0.00103037 Iteration 2 RMS(Cart)= 0.00099213 RMS(Int)= 0.00030784 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00030784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67465 0.00460 -0.00155 0.00549 0.00397 2.67862 R2 2.62448 0.00663 -0.00406 0.00583 0.00181 2.62630 R3 2.81375 0.00102 0.00211 0.00331 0.00541 2.81916 R4 2.62944 0.00360 0.00025 0.00356 0.00383 2.63327 R5 2.81509 -0.00089 0.00113 0.00220 0.00327 2.81836 R6 2.63976 0.00573 -0.00099 0.00637 0.00533 2.64509 R7 2.05425 0.00107 -0.00099 0.00210 0.00111 2.05536 R8 2.63618 0.00320 -0.00015 0.00323 0.00301 2.63918 R9 2.05901 0.00025 0.00040 -0.00003 0.00038 2.05938 R10 2.63529 0.00799 -0.00143 0.00912 0.00767 2.64297 R11 2.05976 0.00018 0.00068 -0.00054 0.00014 2.05990 R12 2.05375 0.00133 -0.00103 0.00157 0.00054 2.05429 R13 2.07476 0.00244 0.00128 0.00518 0.00645 2.08122 R14 2.12448 -0.00147 -0.00175 -0.00779 -0.00954 2.11494 R15 3.34483 0.00428 0.00493 0.00419 0.00919 3.35402 R16 2.11182 -0.00173 -0.00182 -0.00849 -0.01031 2.10151 R17 2.07351 0.00364 0.00243 0.01295 0.01538 2.08889 R18 3.38666 -0.00196 -0.00413 -0.02545 -0.02957 3.35709 R19 2.71207 0.00870 0.00012 0.00645 0.00657 2.71863 R20 2.72953 0.00425 -0.00465 0.00167 -0.00298 2.72655 A1 2.10208 -0.00068 -0.00016 -0.00377 -0.00421 2.09787 A2 2.00696 -0.00025 -0.00028 0.00596 0.00540 2.01236 A3 2.17249 0.00095 0.00132 -0.00050 0.00031 2.17280 A4 2.09217 0.00067 0.00108 0.00327 0.00436 2.09652 A5 2.00217 0.00135 -0.00054 0.00874 0.00821 2.01039 A6 2.18745 -0.00203 -0.00038 -0.01127 -0.01182 2.17563 A7 2.08307 0.00047 -0.00138 -0.00029 -0.00164 2.08143 A8 2.09853 -0.00007 0.00090 0.00103 0.00191 2.10045 A9 2.10154 -0.00040 0.00047 -0.00069 -0.00024 2.10131 A10 2.10321 0.00020 -0.00063 -0.00067 -0.00135 2.10186 A11 2.08814 -0.00015 0.00047 0.00023 0.00073 2.08886 A12 2.09178 -0.00005 0.00015 0.00051 0.00067 2.09245 A13 2.10372 -0.00039 0.00074 -0.00004 0.00067 2.10439 A14 2.09229 0.00002 -0.00031 -0.00017 -0.00048 2.09181 A15 2.08712 0.00037 -0.00042 0.00027 -0.00014 2.08698 A16 2.08089 -0.00028 0.00012 0.00128 0.00149 2.08239 A17 2.09759 0.00065 -0.00003 0.00118 0.00110 2.09869 A18 2.10467 -0.00037 -0.00010 -0.00241 -0.00257 2.10210 A19 2.00552 -0.00004 -0.01174 -0.02155 -0.03395 1.97157 A20 1.88511 0.00096 0.00660 0.02340 0.03011 1.91522 A21 1.85305 -0.00255 0.00094 -0.01912 -0.01882 1.83423 A22 1.81140 -0.00079 0.00327 0.00429 0.00798 1.81937 A23 2.01689 0.00075 -0.00061 -0.00694 -0.00915 2.00774 A24 1.88540 0.00203 0.00348 0.02705 0.03069 1.91609 A25 1.91452 -0.00043 0.00549 0.01297 0.01842 1.93294 A26 1.99849 -0.00041 -0.01073 -0.02803 -0.03935 1.95914 A27 1.84765 -0.00107 0.00313 -0.01344 -0.01095 1.83670 A28 1.81738 -0.00017 0.00373 0.00953 0.01360 1.83098 A29 1.92032 0.00127 0.00715 0.02121 0.02826 1.94859 A30 1.96597 0.00092 -0.00726 0.00079 -0.00766 1.95831 A31 1.70049 0.00257 -0.00173 0.02393 0.02259 1.72309 A32 1.99402 -0.00403 0.00284 -0.06847 -0.06597 1.92805 A33 1.86705 0.00024 -0.00311 0.02613 0.02273 1.88978 A34 1.88697 0.00060 -0.00734 0.02745 0.02058 1.90756 A35 2.06899 0.00067 -0.01172 0.01560 0.00357 2.07256 A36 3.56754 0.00281 -0.00484 0.05006 0.04532 3.61286 A37 1.97196 0.00153 0.02539 -0.00886 0.01659 1.98855 D1 -0.05421 -0.00007 -0.00914 -0.00635 -0.01529 -0.06950 D2 3.03357 -0.00039 -0.00643 0.00745 0.00152 3.03509 D3 3.02830 0.00038 0.00183 0.02367 0.02569 3.05399 D4 -0.16711 0.00006 0.00454 0.03747 0.04250 -0.12461 D5 0.03332 0.00015 0.00765 0.00716 0.01463 0.04795 D6 -3.11719 0.00012 0.00732 0.01354 0.02077 -3.09642 D7 -3.04329 -0.00029 -0.00430 -0.02606 -0.03049 -3.07378 D8 0.08938 -0.00032 -0.00463 -0.01968 -0.02434 0.06503 D9 2.41904 -0.00168 -0.01833 -0.07555 -0.09317 2.32587 D10 -1.85194 -0.00205 -0.01637 -0.06707 -0.08358 -1.93552 D11 0.16675 -0.00052 -0.00893 -0.03420 -0.04310 0.12365 D12 -0.78435 -0.00128 -0.00696 -0.04426 -0.05036 -0.83471 D13 1.22785 -0.00164 -0.00500 -0.03578 -0.04077 1.18709 D14 -3.03664 -0.00012 0.00244 -0.00292 -0.00028 -3.03693 D15 0.03347 -0.00002 0.00481 0.00292 0.00762 0.04109 D16 -3.11730 -0.00004 0.00446 0.00953 0.01397 -3.10333 D17 -3.04820 0.00020 0.00179 -0.01318 -0.01159 -3.05979 D18 0.08422 0.00019 0.00144 -0.00656 -0.00524 0.07898 D19 -1.99091 -0.00072 -0.01032 -0.04842 -0.05892 -2.04983 D20 2.25688 0.00005 -0.01230 -0.05180 -0.06358 2.19330 D21 0.08036 -0.00005 0.00231 -0.02417 -0.02188 0.05848 D22 1.09348 -0.00095 -0.00737 -0.03318 -0.04063 1.05285 D23 -0.94192 -0.00018 -0.00935 -0.03656 -0.04529 -0.98721 D24 -3.11844 -0.00028 0.00526 -0.00894 -0.00359 -3.12203 D25 0.00705 0.00009 0.00079 -0.00031 0.00048 0.00753 D26 3.13694 0.00012 -0.00011 0.00664 0.00658 -3.13967 D27 -3.12535 0.00010 0.00114 -0.00695 -0.00589 -3.13124 D28 0.00454 0.00013 0.00025 0.00001 0.00021 0.00475 D29 -0.02802 0.00002 -0.00225 0.00127 -0.00091 -0.02893 D30 3.12444 -0.00013 -0.00304 -0.00619 -0.00920 3.11524 D31 3.12530 0.00000 -0.00135 -0.00569 -0.00702 3.11828 D32 -0.00542 -0.00016 -0.00214 -0.01315 -0.01532 -0.02074 D33 0.00749 -0.00014 -0.00200 -0.00473 -0.00674 0.00076 D34 -3.12514 -0.00012 -0.00167 -0.01116 -0.01291 -3.13805 D35 3.13825 0.00001 -0.00121 0.00271 0.00154 3.13978 D36 0.00561 0.00003 -0.00088 -0.00372 -0.00464 0.00097 D37 -0.10046 0.00017 0.00885 0.01570 0.02468 -0.07579 D38 1.88476 0.00089 0.00047 0.03705 0.03723 1.92199 D39 -2.07242 -0.00136 -0.01654 0.02456 0.00809 -2.06434 D40 -2.34610 0.00182 0.02453 0.06597 0.09065 -2.25546 D41 -0.36088 0.00254 0.01615 0.08732 0.10320 -0.25768 D42 1.96512 0.00029 -0.00085 0.07483 0.07406 2.03918 D43 1.91803 0.00097 0.01845 0.04609 0.06477 1.98280 D44 -2.37994 0.00170 0.01007 0.06744 0.07732 -2.30262 D45 -0.05393 -0.00055 -0.00693 0.05496 0.04818 -0.00575 D46 0.01710 -0.00007 -0.00659 0.00414 -0.00264 0.01446 D47 -2.05258 0.00304 -0.00643 0.05999 0.05332 -1.99926 D48 2.08451 -0.00053 0.00493 0.02291 0.02795 2.11247 D49 0.01483 0.00258 0.00509 0.07876 0.08391 0.09874 D50 -2.17947 0.00062 0.00990 0.04876 0.05858 -2.12089 D51 2.03403 0.00373 0.01006 0.10460 0.11454 2.14857 Item Value Threshold Converged? Maximum Force 0.008696 0.000450 NO RMS Force 0.002043 0.000300 NO Maximum Displacement 0.123074 0.001800 NO RMS Displacement 0.031632 0.001200 NO Predicted change in Energy=-1.718578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.587635 -0.516046 0.061185 2 6 0 -3.181522 -0.529883 -0.117310 3 6 0 -2.477113 0.668502 -0.214417 4 6 0 -3.166458 1.879711 -0.084028 5 6 0 -4.543307 1.888305 0.149836 6 6 0 -5.259941 0.689487 0.222964 7 6 0 -5.246884 -1.854048 0.034492 8 6 0 -2.557602 -1.884365 -0.137574 9 1 0 -1.403255 0.662276 -0.386958 10 1 0 -2.622743 2.821056 -0.160584 11 1 0 -5.066599 2.836388 0.274404 12 1 0 -6.332170 0.698791 0.401823 13 1 0 -5.962031 -1.997217 0.859719 14 1 0 -1.845139 -2.002641 0.708071 15 1 0 -1.950856 -2.052163 -1.046200 16 1 0 -5.870432 -1.949721 -0.889950 17 16 0 -3.914076 -3.025044 -0.016021 18 8 0 -3.824420 -3.739276 1.229578 19 8 0 -4.019972 -3.778491 -1.241932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417464 0.000000 3 C 2.435860 1.393466 0.000000 4 C 2.789352 2.409871 1.399723 0.000000 5 C 2.406394 2.788093 2.426882 1.396595 0.000000 6 C 1.389776 2.433613 2.817068 2.427663 1.398599 7 C 1.491834 2.458083 3.754576 4.275883 3.809663 8 C 2.456183 1.491411 2.555291 3.813377 4.273016 9 H 3.424843 2.157820 1.087649 2.163977 3.413388 10 H 3.878947 3.397484 2.158146 1.089778 2.157533 11 H 3.393183 3.877982 3.412347 2.157369 1.090052 12 H 2.152966 3.421362 3.904117 3.413555 2.162978 13 H 2.172668 3.292246 4.517131 4.872008 4.196903 14 H 3.185861 2.153181 2.895752 4.176837 4.767725 15 H 3.246314 2.166728 2.893238 4.226475 4.866065 16 H 2.146077 3.137379 4.338899 4.756631 4.192000 17 S 2.598983 2.602446 3.968187 4.961873 4.956253 18 O 3.512385 3.539439 4.829997 5.807882 5.775147 19 O 3.558638 3.538535 4.817878 5.838192 5.858625 6 7 8 9 10 6 C 0.000000 7 C 2.550541 0.000000 8 C 3.749311 2.694951 0.000000 9 H 3.904711 4.613349 2.807151 0.000000 10 H 3.412552 5.364770 4.705928 2.489723 0.000000 11 H 2.156204 4.700027 5.361931 4.310946 2.482314 12 H 1.087084 2.798171 4.605540 4.991764 4.310471 13 H 2.848994 1.101332 3.549290 5.423057 5.950430 14 H 4.375357 3.470973 1.112074 2.914813 4.962588 15 H 4.480788 3.474326 1.105395 2.846515 4.998400 16 H 2.928599 1.119178 3.397821 5.199154 5.817196 17 S 3.958056 1.774869 1.776498 4.476399 5.988767 18 O 4.763185 2.646832 2.629568 5.277206 6.812821 19 O 4.862743 2.614967 2.635497 5.224807 6.831953 11 12 13 14 15 11 H 0.000000 12 H 2.487414 0.000000 13 H 4.950569 2.759553 0.000000 14 H 5.829415 5.246424 4.119687 0.000000 15 H 5.945568 5.372189 4.441291 1.758150 0.000000 16 H 4.990862 2.982698 1.752708 4.331219 3.924027 17 S 5.980723 4.459677 2.453052 2.418702 2.421156 18 O 6.759788 5.164342 2.782255 2.684292 3.396433 19 O 6.866683 5.300400 3.370677 3.418487 2.701807 16 17 18 19 16 H 0.000000 17 S 2.397374 0.000000 18 O 3.446894 1.438639 0.000000 19 O 2.625357 1.442829 2.479545 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 0.697050 0.706590 -0.025556 2 6 0 0.699377 -0.710858 -0.019120 3 6 0 1.905627 -1.408266 -0.037342 4 6 0 3.109179 -0.694099 -0.011799 5 6 0 3.102530 0.701500 0.040531 6 6 0 1.895454 1.407896 0.033392 7 6 0 -0.649447 1.341492 -0.122583 8 6 0 -0.647174 -1.347425 0.057634 9 1 0 1.911388 -2.495457 -0.068389 10 1 0 4.056576 -1.232433 -0.027641 11 1 0 4.045050 1.247299 0.084960 12 1 0 1.892855 2.494330 0.070879 13 1 0 -0.793553 2.156504 0.603999 14 1 0 -0.747985 -1.944787 0.990213 15 1 0 -0.816201 -2.069378 -0.762190 16 1 0 -0.762203 1.837997 -1.119242 17 16 0 -1.803797 0.000278 0.014455 18 8 0 -2.504471 0.065768 1.269226 19 8 0 -2.570623 -0.063205 -1.206078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5364019 0.6783982 0.6022672 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 341.3506602621 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008293 -0.001360 -0.000159 Ang= 0.96 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) = -0.100523210656 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9971 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 0.000117251 -0.003834030 0.000169555 2 6 0.001571130 -0.000881996 0.001427559 3 6 0.000950876 -0.001675293 0.000341460 4 6 -0.000750367 0.002027793 -0.000095360 5 6 0.001119698 0.003710630 0.000171444 6 6 -0.002922332 0.000536255 -0.000592791 7 6 -0.000501121 0.002725754 -0.006074621 8 6 -0.000150805 0.001527351 0.000297171 9 1 0.000520565 0.000094745 0.000381838 10 1 0.000032234 -0.000141926 0.000091742 11 1 0.000061455 -0.000061157 -0.000094562 12 1 -0.001078550 0.000439770 -0.000305577 13 1 0.000285792 -0.001144597 0.002445109 14 1 0.000701516 0.000157607 -0.001117469 15 1 0.001381569 0.000106598 -0.001080181 16 1 -0.000998445 0.000524223 0.002822260 17 16 -0.000757889 0.001535145 -0.000892748 18 8 0.000112762 -0.002986787 0.006420677 19 8 0.000304661 -0.002660083 -0.004315506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006420677 RMS 0.001886496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007048994 RMS 0.001249302 Search for a local minimum. Step number 36 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 35 36 DE= -2.05D-03 DEPred=-1.72D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D+00 1.0486D+00 Trust test= 1.19D+00 RLast= 3.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 -1 0 1 1 1 ITU= 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01063 0.01605 0.01815 0.02084 0.02126 Eigenvalues --- 0.02133 0.02187 0.02237 0.02242 0.03167 Eigenvalues --- 0.03764 0.04865 0.06148 0.07221 0.07560 Eigenvalues --- 0.08160 0.08801 0.10048 0.10359 0.13187 Eigenvalues --- 0.15725 0.15810 0.16004 0.16022 0.17170 Eigenvalues --- 0.20432 0.21685 0.22053 0.22836 0.23361 Eigenvalues --- 0.24564 0.29447 0.33537 0.33624 0.33718 Eigenvalues --- 0.33933 0.35120 0.35327 0.36104 0.37313 Eigenvalues --- 0.37715 0.37896 0.40665 0.42207 0.45527 Eigenvalues --- 0.46044 0.48538 0.50705 0.58506 0.67144 Eigenvalues --- 0.70972 RFO step: Lambda=-8.59383288D-04 EMin= 1.06271986D-02 Quartic linear search produced a step of 0.36700. Iteration 1 RMS(Cart)= 0.03566707 RMS(Int)= 0.00069608 Iteration 2 RMS(Cart)= 0.00075895 RMS(Int)= 0.00017201 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67862 0.00177 0.00146 0.00090 0.00217 2.68079 R2 2.62630 0.00467 0.00067 0.00412 0.00477 2.63107 R3 2.81916 -0.00001 0.00199 -0.00210 -0.00010 2.81906 R4 2.63327 0.00075 0.00141 -0.00189 -0.00051 2.63276 R5 2.81836 0.00007 0.00120 -0.00053 0.00053 2.81889 R6 2.64509 0.00260 0.00196 0.00201 0.00398 2.64908 R7 2.05536 0.00045 0.00041 0.00039 0.00080 2.05615 R8 2.63918 0.00045 0.00110 -0.00343 -0.00229 2.63690 R9 2.05938 -0.00011 0.00014 -0.00096 -0.00082 2.05856 R10 2.64297 0.00357 0.00282 0.00329 0.00613 2.64910 R11 2.05990 -0.00009 0.00005 -0.00127 -0.00122 2.05868 R12 2.05429 0.00102 0.00020 0.00129 0.00149 2.05578 R13 2.08122 0.00180 0.00237 0.00644 0.00881 2.09002 R14 2.11494 -0.00182 -0.00350 -0.00566 -0.00916 2.10578 R15 3.35402 0.00266 0.00337 0.00524 0.00879 3.36281 R16 2.10151 -0.00042 -0.00378 -0.00149 -0.00527 2.09624 R17 2.08889 0.00163 0.00565 0.00429 0.00993 2.09883 R18 3.35709 0.00269 -0.01085 0.00882 -0.00198 3.35511 R19 2.71863 0.00705 0.00241 0.01051 0.01292 2.73155 R20 2.72655 0.00503 -0.00110 0.00822 0.00712 2.73367 A1 2.09787 -0.00039 -0.00155 -0.00028 -0.00194 2.09592 A2 2.01236 -0.00014 0.00198 0.00028 0.00194 2.01430 A3 2.17280 0.00053 0.00011 -0.00006 0.00014 2.17294 A4 2.09652 -0.00002 0.00160 -0.00055 0.00105 2.09757 A5 2.01039 0.00051 0.00301 0.00406 0.00668 2.01706 A6 2.17563 -0.00049 -0.00434 -0.00320 -0.00730 2.16833 A7 2.08143 0.00071 -0.00060 0.00223 0.00152 2.08295 A8 2.10045 -0.00025 0.00070 0.00054 0.00129 2.10173 A9 2.10131 -0.00046 -0.00009 -0.00277 -0.00281 2.09850 A10 2.10186 0.00042 -0.00050 0.00092 0.00038 2.10224 A11 2.08886 -0.00030 0.00027 -0.00166 -0.00139 2.08748 A12 2.09245 -0.00012 0.00025 0.00076 0.00102 2.09347 A13 2.10439 -0.00044 0.00025 -0.00142 -0.00120 2.10319 A14 2.09181 0.00019 -0.00018 0.00168 0.00151 2.09332 A15 2.08698 0.00026 -0.00005 -0.00026 -0.00031 2.08667 A16 2.08239 -0.00026 0.00055 0.00097 0.00144 2.08383 A17 2.09869 0.00055 0.00040 0.00269 0.00312 2.10182 A18 2.10210 -0.00029 -0.00094 -0.00365 -0.00457 2.09754 A19 1.97157 0.00008 -0.01246 0.00130 -0.01173 1.95984 A20 1.91522 0.00010 0.01105 0.00521 0.01608 1.93130 A21 1.83423 0.00034 -0.00691 0.00320 -0.00433 1.82990 A22 1.81937 -0.00019 0.00293 -0.00657 -0.00323 1.81615 A23 2.00774 -0.00129 -0.00336 -0.02035 -0.02441 1.98333 A24 1.91609 0.00105 0.01126 0.01895 0.03032 1.94641 A25 1.93294 -0.00030 0.00676 -0.00127 0.00566 1.93859 A26 1.95914 0.00010 -0.01444 0.00511 -0.00946 1.94968 A27 1.83670 -0.00003 -0.00402 -0.00070 -0.00520 1.83150 A28 1.83098 -0.00061 0.00499 -0.00984 -0.00483 1.82615 A29 1.94859 0.00017 0.01037 0.00035 0.01082 1.95941 A30 1.95831 0.00067 -0.00281 0.00660 0.00344 1.96176 A31 1.72309 -0.00065 0.00829 -0.00285 0.00558 1.72867 A32 1.92805 -0.00005 -0.02421 0.00395 -0.02038 1.90767 A33 1.88978 0.00101 0.00834 0.00168 0.00993 1.89970 A34 1.90756 0.00005 0.00755 -0.00536 0.00238 1.90994 A35 2.07256 -0.00024 0.00131 -0.00389 -0.00264 2.06991 A36 3.61286 0.00036 0.01663 -0.00118 0.01551 3.62837 A37 1.98855 -0.00018 0.00609 0.00678 0.01291 2.00146 D1 -0.06950 0.00040 -0.00561 0.03456 0.02903 -0.04047 D2 3.03509 0.00040 0.00056 0.04355 0.04441 3.07950 D3 3.05399 0.00050 0.00943 0.03122 0.04075 3.09474 D4 -0.12461 0.00051 0.01560 0.04021 0.05613 -0.06848 D5 0.04795 -0.00025 0.00537 -0.02519 -0.01990 0.02805 D6 -3.09642 -0.00032 0.00762 -0.02325 -0.01565 -3.11207 D7 -3.07378 -0.00035 -0.01119 -0.02153 -0.03276 -3.10654 D8 0.06503 -0.00043 -0.00893 -0.01959 -0.02851 0.03652 D9 2.32587 -0.00143 -0.03419 -0.04885 -0.08274 2.24313 D10 -1.93552 -0.00156 -0.03068 -0.05288 -0.08361 -2.01913 D11 0.12365 -0.00010 -0.01582 -0.02631 -0.04202 0.08163 D12 -0.83471 -0.00134 -0.01848 -0.05236 -0.07046 -0.90517 D13 1.18709 -0.00147 -0.01496 -0.05638 -0.07133 1.11576 D14 -3.03693 -0.00001 -0.00010 -0.02982 -0.02974 -3.06666 D15 0.04109 -0.00025 0.00280 -0.02045 -0.01773 0.02335 D16 -3.10333 -0.00031 0.00513 -0.01813 -0.01303 -3.11636 D17 -3.05979 -0.00028 -0.00426 -0.03051 -0.03485 -3.09464 D18 0.07898 -0.00034 -0.00192 -0.02818 -0.03015 0.04883 D19 -2.04983 -0.00071 -0.02162 -0.03181 -0.05345 -2.10328 D20 2.19330 0.00019 -0.02333 -0.02189 -0.04510 2.14820 D21 0.05848 -0.00068 -0.00803 -0.03250 -0.04053 0.01795 D22 1.05285 -0.00069 -0.01491 -0.02228 -0.03715 1.01570 D23 -0.98721 0.00020 -0.01662 -0.01237 -0.02880 -1.01601 D24 -3.12203 -0.00066 -0.00132 -0.02297 -0.02423 3.13693 D25 0.00753 0.00002 0.00017 -0.00215 -0.00199 0.00554 D26 -3.13967 0.00002 0.00241 0.00142 0.00384 -3.13583 D27 -3.13124 0.00009 -0.00216 -0.00448 -0.00669 -3.13793 D28 0.00475 0.00008 0.00008 -0.00092 -0.00086 0.00389 D29 -0.02893 0.00014 -0.00033 0.01137 0.01106 -0.01787 D30 3.11524 0.00011 -0.00338 0.00974 0.00639 3.12162 D31 3.11828 0.00015 -0.00258 0.00780 0.00522 3.12350 D32 -0.02074 0.00012 -0.00562 0.00618 0.00054 -0.02019 D33 0.00076 -0.00002 -0.00247 0.00250 0.00004 0.00080 D34 -3.13805 0.00005 -0.00474 0.00055 -0.00420 3.14093 D35 3.13978 0.00000 0.00056 0.00412 0.00471 -3.13870 D36 0.00097 0.00008 -0.00170 0.00217 0.00046 0.00143 D37 -0.07579 -0.00029 0.00906 0.00553 0.01466 -0.06113 D38 1.92199 -0.00056 0.01366 -0.00050 0.01309 1.93507 D39 -2.06434 -0.00010 0.00297 -0.00125 0.00176 -2.06258 D40 -2.25546 0.00020 0.03327 0.01475 0.04793 -2.20753 D41 -0.25768 -0.00007 0.03787 0.00872 0.04635 -0.21133 D42 2.03918 0.00038 0.02718 0.00797 0.03502 2.07420 D43 1.98280 0.00053 0.02377 0.02280 0.04678 2.02958 D44 -2.30262 0.00026 0.02838 0.01677 0.04521 -2.25741 D45 -0.00575 0.00071 0.01768 0.01602 0.03388 0.02812 D46 0.01446 0.00052 -0.00097 0.01423 0.01310 0.02757 D47 -1.99926 0.00085 0.01957 0.01296 0.03240 -1.96687 D48 2.11247 0.00023 0.01026 0.01246 0.02265 2.13511 D49 0.09874 0.00057 0.03080 0.01118 0.04194 0.14068 D50 -2.12089 0.00002 0.02150 0.00459 0.02609 -2.09480 D51 2.14857 0.00036 0.04204 0.00331 0.04538 2.19395 Item Value Threshold Converged? Maximum Force 0.007049 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.135213 0.001800 NO RMS Displacement 0.035638 0.001200 NO Predicted change in Energy=-6.221651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.592192 -0.518035 0.048539 2 6 0 -3.182265 -0.532344 -0.107551 3 6 0 -2.472905 0.664808 -0.175580 4 6 0 -3.162789 1.879642 -0.059962 5 6 0 -4.545379 1.892590 0.128124 6 6 0 -5.267337 0.692192 0.182813 7 6 0 -5.250126 -1.856889 0.046145 8 6 0 -2.553964 -1.884258 -0.159562 9 1 0 -1.394314 0.658720 -0.318765 10 1 0 -2.613058 2.818313 -0.117961 11 1 0 -5.070598 2.840955 0.235595 12 1 0 -6.345047 0.708409 0.330271 13 1 0 -5.915383 -1.998957 0.918193 14 1 0 -1.814655 -2.012189 0.657484 15 1 0 -1.969100 -2.029843 -1.092453 16 1 0 -5.928821 -1.959774 -0.831645 17 16 0 -3.908691 -3.023982 -0.025525 18 8 0 -3.821125 -3.729144 1.233236 19 8 0 -4.024406 -3.794597 -1.244298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418614 0.000000 3 C 2.437361 1.393195 0.000000 4 C 2.793532 2.412534 1.401831 0.000000 5 C 2.412393 2.791760 2.427928 1.395385 0.000000 6 C 1.392301 2.435432 2.817455 2.428600 1.401845 7 C 1.491781 2.460507 3.757802 4.281343 3.816016 8 C 2.462569 1.491690 2.550405 3.814122 4.279378 9 H 3.427257 2.158706 1.088070 2.164517 3.413409 10 H 3.882772 3.398677 2.158830 1.089345 2.156707 11 H 3.398041 3.881069 3.413604 2.156667 1.089404 12 H 2.157786 3.425544 3.905288 3.413332 2.163782 13 H 2.168008 3.266962 4.488056 4.855625 4.200625 14 H 3.212168 2.155360 2.879862 4.180735 4.794202 15 H 3.235434 2.164325 2.890609 4.216041 4.848969 16 H 2.154045 3.178906 4.388873 4.794532 4.204257 17 S 2.598544 2.596668 3.961208 4.960150 4.960006 18 O 3.508457 3.524966 4.807211 5.793466 5.774920 19 O 3.567866 3.555797 4.841034 5.860207 5.873589 6 7 8 9 10 6 C 0.000000 7 C 2.552800 0.000000 8 C 3.757355 2.704137 0.000000 9 H 3.905511 4.618304 2.799440 0.000000 10 H 3.414096 5.370156 4.703126 2.487871 0.000000 11 H 2.158396 4.705089 5.368169 4.310978 2.482945 12 H 1.087872 2.803629 4.618893 4.993343 4.310493 13 H 2.864093 1.105992 3.531834 5.388263 5.931699 14 H 4.411350 3.492896 1.109283 2.874631 4.957067 15 H 4.462527 3.477276 1.110651 2.856106 4.986876 16 H 2.915409 1.114328 3.441956 5.261303 5.859500 17 S 3.962232 1.779521 1.775450 4.468822 5.984950 18 O 4.768976 2.637531 2.636132 5.248949 6.793699 19 O 4.869579 2.631035 2.643529 5.254144 6.855007 11 12 13 14 15 11 H 0.000000 12 H 2.486149 0.000000 13 H 4.960277 2.803586 0.000000 14 H 5.859366 5.294637 4.109029 0.000000 15 H 5.925173 5.354538 4.429085 1.756828 0.000000 16 H 4.992249 2.939812 1.750328 4.375685 3.968919 17 S 5.984622 4.471372 2.442969 2.423884 2.426655 18 O 6.761854 5.184342 2.734724 2.702841 3.424390 19 O 6.878601 5.304876 3.387696 3.417127 2.713244 16 17 18 19 16 H 0.000000 17 S 2.421424 0.000000 18 O 3.440463 1.445476 0.000000 19 O 2.676500 1.446597 2.486721 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 0.695937 0.710108 -0.026709 2 6 0 0.696946 -0.708486 -0.019365 3 6 0 1.901756 -1.408074 -0.020728 4 6 0 3.109379 -0.696468 -0.000876 5 6 0 3.107711 0.698643 0.026724 6 6 0 1.899349 1.409173 0.013428 7 6 0 -0.650743 1.348983 -0.087557 8 6 0 -0.647751 -1.353067 0.018641 9 1 0 1.907110 -2.495981 -0.038789 10 1 0 4.053922 -1.239116 -0.007315 11 1 0 4.050807 1.242891 0.060853 12 1 0 1.904182 2.496806 0.035705 13 1 0 -0.790804 2.108693 0.703923 14 1 0 -0.757261 -1.994676 0.916892 15 1 0 -0.796982 -2.043017 -0.838822 16 1 0 -0.771983 1.920911 -1.036202 17 16 0 -1.802215 -0.004226 0.010585 18 8 0 -2.491689 0.046216 1.280027 19 8 0 -2.588192 -0.037937 -1.203395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273562 0.6777049 0.6013544 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 341.0911066848 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005469 -0.000740 0.000251 Ang= -0.63 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) = -0.101310079056 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9971 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 -0.000399753 -0.001092780 0.000265876 2 6 0.001189530 0.000143760 0.000769664 3 6 -0.000011243 -0.000138251 -0.000058422 4 6 0.000189758 0.000442217 -0.000439492 5 6 -0.000194611 0.000600669 0.000406745 6 6 -0.000563450 0.000410764 -0.000368283 7 6 0.001061779 0.002379560 -0.003176449 8 6 -0.000833419 0.001489190 -0.002036667 9 1 0.000245112 0.000008226 0.000381386 10 1 0.000159629 0.000021520 0.000226819 11 1 -0.000134578 0.000061294 -0.000193592 12 1 -0.000425604 0.000010256 -0.000343639 13 1 0.000495155 -0.000749672 0.001080982 14 1 0.000789845 -0.000352266 -0.000047643 15 1 0.000062359 -0.000053050 0.000672224 16 1 0.000071987 -0.000141894 0.001462548 17 16 -0.003449132 -0.003149510 0.001331707 18 8 0.000769620 -0.000298834 0.000978365 19 8 0.000977015 0.000408800 -0.000912131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003449132 RMS 0.001044604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611676 RMS 0.000481002 Search for a local minimum. Step number 37 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 35 36 37 DE= -7.87D-04 DEPred=-6.22D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 5.0454D+00 7.9737D-01 Trust test= 1.26D+00 RLast= 2.66D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 -1 0 1 1 ITU= 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00757 0.01602 0.01810 0.02084 0.02124 Eigenvalues --- 0.02136 0.02187 0.02227 0.02241 0.03300 Eigenvalues --- 0.03826 0.04807 0.06135 0.07213 0.07581 Eigenvalues --- 0.08121 0.08724 0.10110 0.10300 0.13217 Eigenvalues --- 0.15713 0.15800 0.16003 0.16023 0.17203 Eigenvalues --- 0.20492 0.21962 0.22139 0.23274 0.23579 Eigenvalues --- 0.25199 0.29696 0.33521 0.33627 0.33735 Eigenvalues --- 0.33947 0.35146 0.35338 0.36117 0.37376 Eigenvalues --- 0.37826 0.38151 0.40733 0.42200 0.45573 Eigenvalues --- 0.46216 0.48573 0.51039 0.58519 0.66154 Eigenvalues --- 0.70915 RFO step: Lambda=-1.86989493D-04 EMin= 7.56849646D-03 Quartic linear search produced a step of 0.50062. Iteration 1 RMS(Cart)= 0.02820472 RMS(Int)= 0.00035344 Iteration 2 RMS(Cart)= 0.00042205 RMS(Int)= 0.00010849 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68079 0.00041 0.00109 0.00073 0.00159 2.68238 R2 2.63107 0.00110 0.00239 -0.00203 0.00031 2.63138 R3 2.81906 -0.00033 -0.00005 -0.00022 -0.00029 2.81877 R4 2.63276 0.00033 -0.00026 0.00099 0.00069 2.63345 R5 2.81889 0.00023 0.00026 -0.00029 -0.00014 2.81875 R6 2.64908 0.00065 0.00199 0.00035 0.00239 2.65146 R7 2.05615 0.00019 0.00040 0.00006 0.00046 2.05662 R8 2.63690 0.00068 -0.00115 0.00207 0.00100 2.63790 R9 2.05856 0.00009 -0.00041 0.00090 0.00049 2.05905 R10 2.64910 0.00064 0.00307 -0.00047 0.00263 2.65174 R11 2.05868 0.00010 -0.00061 0.00109 0.00048 2.05915 R12 2.05578 0.00038 0.00075 0.00035 0.00110 2.05688 R13 2.09002 0.00065 0.00441 0.00117 0.00558 2.09560 R14 2.10578 -0.00118 -0.00459 -0.00234 -0.00693 2.09885 R15 3.36281 0.00013 0.00440 -0.00199 0.00256 3.36537 R16 2.09624 0.00053 -0.00264 0.00229 -0.00035 2.09589 R17 2.09883 -0.00052 0.00497 -0.00381 0.00116 2.09998 R18 3.35511 0.00161 -0.00099 0.00398 0.00307 3.35818 R19 2.73155 0.00104 0.00647 -0.00157 0.00490 2.73646 R20 2.73367 0.00047 0.00357 -0.00386 -0.00030 2.73338 A1 2.09592 0.00009 -0.00097 0.00109 0.00004 2.09597 A2 2.01430 -0.00017 0.00097 -0.00082 -0.00015 2.01415 A3 2.17294 0.00008 0.00007 -0.00028 0.00012 2.17306 A4 2.09757 -0.00007 0.00053 -0.00029 0.00019 2.09776 A5 2.01706 -0.00049 0.00334 -0.00289 0.00002 2.01708 A6 2.16833 0.00056 -0.00365 0.00329 -0.00002 2.16832 A7 2.08295 0.00015 0.00076 -0.00024 0.00038 2.08333 A8 2.10173 -0.00006 0.00064 0.00010 0.00081 2.10255 A9 2.09850 -0.00009 -0.00141 0.00015 -0.00119 2.09731 A10 2.10224 0.00006 0.00019 -0.00034 -0.00018 2.10206 A11 2.08748 -0.00013 -0.00069 -0.00048 -0.00116 2.08632 A12 2.09347 0.00007 0.00051 0.00081 0.00134 2.09480 A13 2.10319 -0.00014 -0.00060 0.00014 -0.00049 2.10270 A14 2.09332 0.00014 0.00075 0.00055 0.00132 2.09464 A15 2.08667 0.00000 -0.00015 -0.00069 -0.00082 2.08585 A16 2.08383 -0.00008 0.00072 0.00010 0.00067 2.08450 A17 2.10182 0.00003 0.00156 -0.00088 0.00076 2.10258 A18 2.09754 0.00005 -0.00229 0.00078 -0.00143 2.09611 A19 1.95984 -0.00012 -0.00587 0.00153 -0.00455 1.95529 A20 1.93130 -0.00009 0.00805 -0.00003 0.00782 1.93913 A21 1.82990 0.00114 -0.00217 0.00533 0.00271 1.83261 A22 1.81615 0.00024 -0.00162 0.00155 0.00015 1.81630 A23 1.98333 -0.00109 -0.01222 -0.00734 -0.01962 1.96371 A24 1.94641 -0.00013 0.01518 -0.00119 0.01396 1.96037 A25 1.93859 -0.00003 0.00283 -0.00078 0.00215 1.94074 A26 1.94968 -0.00006 -0.00473 0.00337 -0.00128 1.94841 A27 1.83150 0.00074 -0.00260 0.00472 0.00178 1.83328 A28 1.82615 -0.00029 -0.00242 -0.00364 -0.00610 1.82005 A29 1.95941 -0.00042 0.00542 -0.00312 0.00237 1.96178 A30 1.96176 0.00003 0.00172 -0.00058 0.00121 1.96297 A31 1.72867 -0.00122 0.00279 -0.00546 -0.00267 1.72600 A32 1.90767 0.00085 -0.01020 0.00088 -0.00932 1.89835 A33 1.89970 0.00109 0.00497 0.00331 0.00829 1.90799 A34 1.90994 -0.00021 0.00119 0.00103 0.00220 1.91214 A35 2.06991 -0.00010 -0.00132 0.00294 0.00162 2.07153 A36 3.62837 -0.00013 0.00776 -0.00215 0.00562 3.63399 A37 2.00146 -0.00084 0.00646 -0.00596 0.00051 2.00197 D1 -0.04047 0.00029 0.01453 0.01442 0.02895 -0.01152 D2 3.07950 0.00040 0.02223 0.01980 0.04209 3.12158 D3 3.09474 0.00027 0.02040 0.01138 0.03177 3.12651 D4 -0.06848 0.00038 0.02810 0.01676 0.04491 -0.02357 D5 0.02805 -0.00020 -0.00996 -0.01044 -0.02040 0.00765 D6 -3.11207 -0.00029 -0.00784 -0.01306 -0.02089 -3.13297 D7 -3.10654 -0.00018 -0.01640 -0.00711 -0.02350 -3.13004 D8 0.03652 -0.00027 -0.01427 -0.00972 -0.02398 0.01253 D9 2.24313 -0.00068 -0.04142 -0.01545 -0.05683 2.18629 D10 -2.01913 -0.00051 -0.04186 -0.01260 -0.05448 -2.07361 D11 0.08163 -0.00003 -0.02103 -0.01088 -0.03187 0.04976 D12 -0.90517 -0.00070 -0.03528 -0.01864 -0.05387 -0.95904 D13 1.11576 -0.00053 -0.03571 -0.01579 -0.05152 1.06424 D14 -3.06666 -0.00005 -0.01489 -0.01407 -0.02891 -3.09558 D15 0.02335 -0.00017 -0.00888 -0.00831 -0.01721 0.00615 D16 -3.11636 -0.00026 -0.00652 -0.01141 -0.01795 -3.13431 D17 -3.09464 -0.00028 -0.01745 -0.01410 -0.03154 -3.12618 D18 0.04883 -0.00037 -0.01509 -0.01720 -0.03229 0.01655 D19 -2.10328 -0.00040 -0.02676 -0.01186 -0.03859 -2.14187 D20 2.14820 0.00003 -0.02258 -0.00895 -0.03156 2.11664 D21 0.01795 -0.00046 -0.02029 -0.01314 -0.03344 -0.01549 D22 1.01570 -0.00029 -0.01860 -0.00628 -0.02485 0.99085 D23 -1.01601 0.00014 -0.01442 -0.00337 -0.01782 -1.03383 D24 3.13693 -0.00035 -0.01213 -0.00757 -0.01970 3.11723 D25 0.00554 -0.00002 -0.00100 -0.00159 -0.00260 0.00294 D26 -3.13583 -0.00008 0.00192 -0.00407 -0.00215 -3.13798 D27 -3.13793 0.00007 -0.00335 0.00150 -0.00186 -3.13979 D28 0.00389 0.00002 -0.00043 -0.00097 -0.00141 0.00248 D29 -0.01787 0.00011 0.00554 0.00552 0.01106 -0.00680 D30 3.12162 0.00016 0.00320 0.00808 0.01128 3.13291 D31 3.12350 0.00016 0.00261 0.00800 0.01061 3.13411 D32 -0.02019 0.00022 0.00027 0.01056 0.01083 -0.00936 D33 0.00080 0.00001 0.00002 0.00059 0.00062 0.00142 D34 3.14093 0.00010 -0.00210 0.00320 0.00111 -3.14114 D35 -3.13870 -0.00005 0.00236 -0.00196 0.00040 -3.13830 D36 0.00143 0.00004 0.00023 0.00065 0.00089 0.00232 D37 -0.06113 -0.00018 0.00734 0.00264 0.01000 -0.05113 D38 1.93507 -0.00068 0.00655 0.00159 0.00816 1.94323 D39 -2.06258 0.00066 0.00088 0.00859 0.00948 -2.05310 D40 -2.20753 -0.00017 0.02399 0.00144 0.02533 -2.18220 D41 -0.21133 -0.00068 0.02321 0.00039 0.02349 -0.18784 D42 2.07420 0.00067 0.01753 0.00739 0.02482 2.09902 D43 2.02958 0.00034 0.02342 0.00520 0.02873 2.05831 D44 -2.25741 -0.00016 0.02263 0.00415 0.02689 -2.23051 D45 0.02812 0.00118 0.01696 0.01116 0.02822 0.05634 D46 0.02757 0.00033 0.00656 0.00544 0.01197 0.03954 D47 -1.96687 0.00002 0.01622 0.00662 0.02282 -1.94405 D48 2.13511 0.00054 0.01134 0.00576 0.01704 2.15215 D49 0.14068 0.00022 0.02099 0.00694 0.02790 0.16857 D50 -2.09480 -0.00009 0.01306 -0.00140 0.01168 -2.08312 D51 2.19395 -0.00041 0.02272 -0.00023 0.02254 2.21649 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.112583 0.001800 NO RMS Displacement 0.028204 0.001200 NO Predicted change in Energy=-1.903246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.593313 -0.517429 0.043934 2 6 0 -3.181189 -0.532180 -0.099382 3 6 0 -2.468928 0.664708 -0.145848 4 6 0 -3.160255 1.881259 -0.042200 5 6 0 -4.547818 1.895461 0.109625 6 6 0 -5.271388 0.693927 0.152527 7 6 0 -5.248752 -1.857229 0.061147 8 6 0 -2.556366 -1.884213 -0.180161 9 1 0 -1.386891 0.658767 -0.262418 10 1 0 -2.606498 2.818830 -0.081597 11 1 0 -5.076824 2.844021 0.197591 12 1 0 -6.353254 0.712182 0.270695 13 1 0 -5.876949 -2.001409 0.963551 14 1 0 -1.796258 -2.022891 0.615518 15 1 0 -1.989829 -2.017862 -1.126775 16 1 0 -5.961465 -1.964642 -0.783881 17 16 0 -3.909085 -3.026977 -0.031080 18 8 0 -3.814636 -3.727728 1.232619 19 8 0 -4.032454 -3.800975 -1.246768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419454 0.000000 3 C 2.438540 1.393562 0.000000 4 C 2.795493 2.414207 1.403093 0.000000 5 C 2.414213 2.793707 2.429362 1.395916 0.000000 6 C 1.392467 2.436335 2.818451 2.429930 1.403239 7 C 1.491630 2.460963 3.759047 4.283549 3.817898 8 C 2.463223 1.491617 2.550651 3.816083 4.282031 9 H 3.429057 2.159732 1.088315 2.165133 3.414570 10 H 3.885076 3.399978 2.159466 1.089605 2.158216 11 H 3.399521 3.883343 3.415915 2.158158 1.089656 12 H 2.158878 3.427446 3.906885 3.414658 2.164647 13 H 2.166936 3.248936 4.466940 4.844283 4.204923 14 H 3.227482 2.156696 2.873213 4.187537 4.814612 15 H 3.224902 2.163823 2.896194 4.212997 4.835917 16 H 2.156744 3.201627 4.417961 4.815373 4.206798 17 S 2.602235 2.599714 3.964312 4.965043 4.965701 18 O 3.510745 3.519518 4.796311 5.789138 5.780911 19 O 3.572415 3.567375 4.857876 5.873627 5.878332 6 7 8 9 10 6 C 0.000000 7 C 2.552893 0.000000 8 C 3.758834 2.703313 0.000000 9 H 3.906755 4.620487 2.800211 0.000000 10 H 3.416382 5.372840 4.704343 2.487169 0.000000 11 H 2.159349 4.706371 5.371368 4.313067 2.486180 12 H 1.088453 2.804587 4.621785 4.995180 4.312801 13 H 2.879115 1.108942 3.513984 5.360985 5.918014 14 H 4.435312 3.500641 1.109100 2.851252 4.958298 15 H 4.445115 3.472398 1.111263 2.876628 4.986609 16 H 2.901906 1.110662 3.459139 5.299144 5.884778 17 S 3.966701 1.780877 1.777072 4.472102 5.989386 18 O 4.779097 2.632072 2.641541 5.231675 6.785587 19 O 4.867970 2.639730 2.643948 5.277996 6.871156 11 12 13 14 15 11 H 0.000000 12 H 2.485831 0.000000 13 H 4.970421 2.840861 0.000000 14 H 5.884183 5.325950 4.095563 0.000000 15 H 5.909433 5.333437 4.413552 1.753021 0.000000 16 H 4.986895 2.903621 1.749861 4.394390 3.986766 17 S 5.990369 4.477314 2.431783 2.426998 2.429487 18 O 6.771432 5.204102 2.702908 2.713142 3.438067 19 O 6.879887 5.296923 3.395013 3.410318 2.714076 16 17 18 19 16 H 0.000000 17 S 2.430540 0.000000 18 O 3.432727 1.448070 0.000000 19 O 2.703232 1.446441 2.490014 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 0.696970 0.710949 -0.022401 2 6 0 0.697790 -0.708499 -0.018466 3 6 0 1.902667 -1.408611 -0.007118 4 6 0 3.111825 -0.697005 0.007874 5 6 0 3.110864 0.698893 0.014954 6 6 0 1.901158 1.409832 -0.001048 7 6 0 -0.650462 1.349952 -0.055021 8 6 0 -0.647364 -1.353074 -0.015768 9 1 0 1.908573 -2.496903 -0.010894 10 1 0 4.055567 -1.241578 0.013348 11 1 0 4.053870 1.244509 0.034793 12 1 0 1.907585 2.498254 0.004167 13 1 0 -0.791196 2.066753 0.779331 14 1 0 -0.766869 -2.028017 0.856168 15 1 0 -0.785720 -2.016175 -0.896711 16 1 0 -0.777038 1.969948 -0.967793 17 16 0 -1.804724 -0.004762 0.007866 18 8 0 -2.488613 0.024727 1.283927 19 8 0 -2.595122 -0.016631 -1.203464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5251839 0.6765288 0.6003807 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 340.9479097615 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004763 -0.000214 0.000012 Ang= -0.55 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) = -0.101541315467 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9971 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 0.000082101 -0.000784469 -0.000009003 2 6 0.000724831 0.000521452 0.000064130 3 6 -0.000816079 0.000212206 -0.000049813 4 6 -0.000156229 -0.000447026 -0.000157120 5 6 0.000117660 -0.000425013 0.000130451 6 6 0.000043227 0.000989520 -0.000039059 7 6 0.001257406 0.001471876 -0.001263456 8 6 -0.000535084 0.000911439 -0.000997740 9 1 -0.000002629 -0.000047852 0.000131084 10 1 -0.000069795 -0.000129930 0.000146683 11 1 0.000072929 -0.000125470 -0.000152105 12 1 -0.000025250 -0.000079242 -0.000104042 13 1 0.000344906 0.000004012 0.000235572 14 1 0.000505017 -0.000480279 0.000190057 15 1 -0.000359454 0.000006859 0.000691279 16 1 0.000005281 -0.000427778 0.000318222 17 16 -0.002960867 -0.002301330 0.002549897 18 8 0.001005904 0.000482771 -0.001214946 19 8 0.000766125 0.000648253 -0.000470091 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960867 RMS 0.000808538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228270 RMS 0.000352502 Search for a local minimum. Step number 38 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 36 37 38 DE= -2.31D-04 DEPred=-1.90D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D+00 5.7836D-01 Trust test= 1.21D+00 RLast= 1.93D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 -1 0 1 ITU= 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Eigenvalues --- 0.00646 0.01600 0.01802 0.02085 0.02126 Eigenvalues --- 0.02136 0.02187 0.02207 0.02241 0.03280 Eigenvalues --- 0.03832 0.04795 0.06204 0.07244 0.07581 Eigenvalues --- 0.07974 0.08682 0.10044 0.10340 0.13285 Eigenvalues --- 0.15704 0.15786 0.16003 0.16025 0.17099 Eigenvalues --- 0.20493 0.21977 0.22162 0.23032 0.23555 Eigenvalues --- 0.25066 0.29426 0.33488 0.33628 0.33732 Eigenvalues --- 0.33914 0.35172 0.35336 0.36472 0.37257 Eigenvalues --- 0.37749 0.37944 0.41036 0.42188 0.45558 Eigenvalues --- 0.46228 0.48541 0.50576 0.58519 0.66553 Eigenvalues --- 0.75282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-2.43169416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27316 -0.27316 Iteration 1 RMS(Cart)= 0.01017576 RMS(Int)= 0.00004495 Iteration 2 RMS(Cart)= 0.00005158 RMS(Int)= 0.00002364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68238 -0.00034 0.00043 -0.00062 -0.00024 2.68214 R2 2.63138 0.00034 0.00009 0.00071 0.00079 2.63217 R3 2.81877 -0.00061 -0.00008 -0.00122 -0.00131 2.81747 R4 2.63345 -0.00058 0.00019 -0.00120 -0.00102 2.63243 R5 2.81875 -0.00009 -0.00004 -0.00073 -0.00078 2.81796 R6 2.65146 -0.00054 0.00065 -0.00148 -0.00081 2.65065 R7 2.05662 -0.00002 0.00013 -0.00004 0.00008 2.05670 R8 2.63790 -0.00045 0.00027 -0.00129 -0.00099 2.63691 R9 2.05905 -0.00015 0.00013 -0.00058 -0.00044 2.05861 R10 2.65174 -0.00068 0.00072 -0.00142 -0.00069 2.65105 R11 2.05915 -0.00016 0.00013 -0.00063 -0.00050 2.05865 R12 2.05688 0.00001 0.00030 -0.00015 0.00015 2.05703 R13 2.09560 0.00000 0.00152 -0.00010 0.00143 2.09702 R14 2.09885 -0.00020 -0.00189 0.00047 -0.00142 2.09742 R15 3.36537 -0.00048 0.00070 -0.00065 0.00008 3.36545 R16 2.09589 0.00054 -0.00009 0.00166 0.00156 2.09746 R17 2.09998 -0.00077 0.00032 -0.00189 -0.00157 2.09841 R18 3.35818 0.00043 0.00084 0.00131 0.00216 3.36034 R19 2.73646 -0.00123 0.00134 -0.00130 0.00004 2.73649 R20 2.73338 -0.00002 -0.00008 0.00029 0.00021 2.73358 A1 2.09597 0.00003 0.00001 0.00011 0.00010 2.09606 A2 2.01415 -0.00001 -0.00004 0.00015 0.00004 2.01419 A3 2.17306 -0.00002 0.00003 -0.00026 -0.00014 2.17293 A4 2.09776 -0.00015 0.00005 -0.00047 -0.00044 2.09732 A5 2.01708 -0.00039 0.00000 -0.00089 -0.00098 2.01609 A6 2.16832 0.00054 0.00000 0.00137 0.00145 2.16976 A7 2.08333 0.00011 0.00010 0.00032 0.00038 2.08372 A8 2.10255 -0.00010 0.00022 -0.00043 -0.00019 2.10235 A9 2.09731 -0.00001 -0.00032 0.00012 -0.00019 2.09712 A10 2.10206 0.00016 -0.00005 0.00045 0.00040 2.10246 A11 2.08632 -0.00007 -0.00032 -0.00007 -0.00038 2.08594 A12 2.09480 -0.00009 0.00036 -0.00038 -0.00001 2.09479 A13 2.10270 -0.00001 -0.00013 0.00000 -0.00014 2.10255 A14 2.09464 -0.00001 0.00036 -0.00032 0.00005 2.09469 A15 2.08585 0.00002 -0.00023 0.00031 0.00009 2.08594 A16 2.08450 -0.00015 0.00018 -0.00039 -0.00025 2.08426 A17 2.10258 -0.00001 0.00021 -0.00038 -0.00015 2.10242 A18 2.09611 0.00016 -0.00039 0.00077 0.00040 2.09651 A19 1.95529 -0.00026 -0.00124 0.00055 -0.00070 1.95459 A20 1.93913 0.00008 0.00214 0.00048 0.00259 1.94172 A21 1.83261 0.00067 0.00074 0.00141 0.00207 1.83468 A22 1.81630 0.00017 0.00004 -0.00014 -0.00008 1.81622 A23 1.96371 -0.00032 -0.00536 -0.00029 -0.00563 1.95808 A24 1.96037 -0.00038 0.00381 -0.00207 0.00173 1.96210 A25 1.94074 0.00033 0.00059 0.00103 0.00163 1.94238 A26 1.94841 -0.00024 -0.00035 0.00038 0.00005 1.94846 A27 1.83328 0.00046 0.00049 0.00123 0.00164 1.83492 A28 1.82005 -0.00007 -0.00167 -0.00121 -0.00289 1.81716 A29 1.96178 -0.00041 0.00065 -0.00108 -0.00042 1.96135 A30 1.96297 -0.00008 0.00033 -0.00033 0.00002 1.96299 A31 1.72600 -0.00074 -0.00073 -0.00181 -0.00255 1.72345 A32 1.89835 0.00110 -0.00255 0.00554 0.00299 1.90134 A33 1.90799 0.00061 0.00226 -0.00095 0.00132 1.90931 A34 1.91214 -0.00052 0.00060 -0.00207 -0.00147 1.91066 A35 2.07153 -0.00007 0.00044 0.00033 0.00076 2.07230 A36 3.63399 -0.00013 0.00153 -0.00275 -0.00123 3.63276 A37 2.00197 -0.00066 0.00014 -0.00263 -0.00249 1.99948 D1 -0.01152 0.00007 0.00791 0.00278 0.01068 -0.00084 D2 3.12158 0.00017 0.01150 0.00462 0.01610 3.13768 D3 3.12651 0.00005 0.00868 0.00193 0.01060 3.13711 D4 -0.02357 0.00015 0.01227 0.00377 0.01602 -0.00756 D5 0.00765 -0.00005 -0.00557 -0.00181 -0.00738 0.00027 D6 -3.13297 -0.00009 -0.00571 -0.00231 -0.00802 -3.14098 D7 -3.13004 -0.00004 -0.00642 -0.00087 -0.00729 -3.13732 D8 0.01253 -0.00007 -0.00655 -0.00138 -0.00793 0.00460 D9 2.18629 -0.00013 -0.01552 -0.00202 -0.01755 2.16874 D10 -2.07361 -0.00003 -0.01488 -0.00154 -0.01643 -2.09005 D11 0.04976 -0.00002 -0.00871 -0.00289 -0.01161 0.03815 D12 -0.95904 -0.00015 -0.01471 -0.00291 -0.01764 -0.97668 D13 1.06424 -0.00005 -0.01407 -0.00244 -0.01652 1.04772 D14 -3.09558 -0.00004 -0.00790 -0.00379 -0.01169 -3.10727 D15 0.00615 -0.00002 -0.00470 -0.00124 -0.00594 0.00021 D16 -3.13431 -0.00007 -0.00490 -0.00211 -0.00702 -3.14132 D17 -3.12618 -0.00013 -0.00862 -0.00323 -0.01184 -3.13802 D18 0.01655 -0.00017 -0.00882 -0.00410 -0.01292 0.00363 D19 -2.14187 -0.00015 -0.01054 -0.00258 -0.01311 -2.15499 D20 2.11664 -0.00012 -0.00862 -0.00196 -0.01058 2.10606 D21 -0.01549 -0.00018 -0.00914 -0.00255 -0.01169 -0.02718 D22 0.99085 -0.00005 -0.00679 -0.00067 -0.00746 0.98339 D23 -1.03383 -0.00002 -0.00487 -0.00005 -0.00493 -1.03875 D24 3.11723 -0.00007 -0.00538 -0.00064 -0.00603 3.11120 D25 0.00294 -0.00004 -0.00071 -0.00124 -0.00195 0.00098 D26 -3.13798 -0.00006 -0.00059 -0.00172 -0.00230 -3.14029 D27 -3.13979 0.00001 -0.00051 -0.00037 -0.00088 -3.14067 D28 0.00248 -0.00001 -0.00038 -0.00084 -0.00123 0.00125 D29 -0.00680 0.00005 0.00302 0.00222 0.00524 -0.00156 D30 3.13291 0.00009 0.00308 0.00300 0.00608 3.13899 D31 3.13411 0.00007 0.00290 0.00270 0.00560 3.13971 D32 -0.00936 0.00011 0.00296 0.00347 0.00643 -0.00293 D33 0.00142 0.00000 0.00017 -0.00067 -0.00050 0.00092 D34 -3.14114 0.00003 0.00030 -0.00017 0.00014 -3.14101 D35 -3.13830 -0.00004 0.00011 -0.00144 -0.00134 -3.13963 D36 0.00232 -0.00001 0.00024 -0.00094 -0.00070 0.00162 D37 -0.05113 -0.00005 0.00273 0.00122 0.00395 -0.04718 D38 1.94323 -0.00060 0.00223 -0.00007 0.00216 1.94539 D39 -2.05310 0.00061 0.00259 0.00385 0.00645 -2.04665 D40 -2.18220 0.00001 0.00692 -0.00022 0.00669 -2.17550 D41 -0.18784 -0.00053 0.00642 -0.00150 0.00490 -0.18293 D42 2.09902 0.00067 0.00678 0.00242 0.00919 2.10821 D43 2.05831 0.00026 0.00785 0.00155 0.00941 2.06772 D44 -2.23051 -0.00028 0.00735 0.00027 0.00762 -2.22289 D45 0.05634 0.00092 0.00771 0.00419 0.01191 0.06825 D46 0.03954 0.00012 0.00327 0.00063 0.00390 0.04344 D47 -1.94405 -0.00060 0.00623 -0.00402 0.00222 -1.94182 D48 2.15215 0.00059 0.00465 0.00207 0.00671 2.15887 D49 0.16857 -0.00013 0.00762 -0.00258 0.00503 0.17360 D50 -2.08312 0.00016 0.00319 -0.00045 0.00276 -2.08036 D51 2.21649 -0.00055 0.00616 -0.00509 0.00107 2.21756 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.039890 0.001800 NO RMS Displacement 0.010175 0.001200 NO Predicted change in Energy=-3.432424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.593046 -0.516840 0.043708 2 6 0 -3.180642 -0.531729 -0.095489 3 6 0 -2.468480 0.664830 -0.135281 4 6 0 -3.160117 1.881099 -0.036342 5 6 0 -4.548557 1.896133 0.101946 6 6 0 -5.272451 0.695122 0.142094 7 6 0 -5.247510 -1.856234 0.068151 8 6 0 -2.558429 -1.883850 -0.186617 9 1 0 -1.385396 0.658891 -0.242137 10 1 0 -2.605382 2.818096 -0.068458 11 1 0 -5.078151 2.844876 0.180609 12 1 0 -6.355510 0.713444 0.249586 13 1 0 -5.864171 -2.000820 0.979334 14 1 0 -1.790547 -2.028075 0.601731 15 1 0 -1.998748 -2.013848 -1.136835 16 1 0 -5.970356 -1.966108 -0.766905 17 16 0 -3.910514 -3.028431 -0.032151 18 8 0 -3.806153 -3.731419 1.229545 19 8 0 -4.037995 -3.799520 -1.249392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419325 0.000000 3 C 2.437655 1.393022 0.000000 4 C 2.794603 2.413640 1.402662 0.000000 5 C 2.414085 2.793686 2.428808 1.395391 0.000000 6 C 1.392883 2.436653 2.817820 2.429061 1.402876 7 C 1.490938 2.460292 3.757680 4.282031 3.817058 8 C 2.461998 1.491202 2.550782 3.815684 4.281605 9 H 3.428275 2.159164 1.088358 2.164665 3.413905 10 H 3.883966 3.398968 2.158649 1.089370 2.157542 11 H 3.399294 3.883070 3.415080 2.157496 1.089391 12 H 2.159228 3.427728 3.906340 3.414046 2.164631 13 H 2.166414 3.242654 4.458562 4.838677 4.205578 14 H 3.232525 2.158131 2.873067 4.191002 4.822427 15 H 3.219487 2.162857 2.898115 4.210757 4.829498 16 H 2.157418 3.207920 4.425372 4.819976 4.206342 17 S 2.603784 2.601969 3.966140 4.966547 4.967535 18 O 3.515527 3.519232 4.793654 5.789662 5.787225 19 O 3.571579 3.570015 4.861588 5.874657 5.875989 6 7 8 9 10 6 C 0.000000 7 C 2.552549 0.000000 8 C 3.758332 2.701264 0.000000 9 H 3.906167 4.619314 2.800825 0.000000 10 H 3.415349 5.371114 4.703664 2.486100 0.000000 11 H 2.158860 4.705504 5.370726 4.312039 2.485426 12 H 1.088534 2.804252 4.621042 4.994677 4.312096 13 H 2.884303 1.109698 3.507286 5.350278 5.910967 14 H 4.444179 3.502118 1.109926 2.845356 4.959686 15 H 4.437489 3.468615 1.110430 2.884479 4.985691 16 H 2.897498 1.109908 3.461899 5.309224 5.890627 17 S 3.968637 1.780917 1.778218 4.473998 5.990539 18 O 4.788199 2.634894 2.641182 5.225011 6.784011 19 O 4.864352 2.641062 2.643558 5.284721 6.873124 11 12 13 14 15 11 H 0.000000 12 H 2.485841 0.000000 13 H 4.973586 2.853275 0.000000 14 H 5.893330 5.336555 4.091178 0.000000 15 H 5.901320 5.323689 4.406794 1.751045 0.000000 16 H 4.983912 2.891642 1.749808 4.398614 3.989085 17 S 5.992026 4.478729 2.428140 2.428328 2.429928 18 O 6.779816 5.216930 2.700559 2.712600 3.437516 19 O 6.875669 5.290053 3.396684 3.408181 2.712900 16 17 18 19 16 H 0.000000 17 S 2.431326 0.000000 18 O 3.433061 1.448089 0.000000 19 O 2.707067 1.446549 2.490686 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 0.697902 0.710602 -0.018273 2 6 0 0.698333 -0.708723 -0.018046 3 6 0 1.902814 -1.408395 -0.004075 4 6 0 3.111783 -0.697299 0.009986 5 6 0 3.111775 0.698091 0.011203 6 6 0 1.902706 1.409425 -0.003505 7 6 0 -0.648887 1.349810 -0.039915 8 6 0 -0.647208 -1.351433 -0.029295 9 1 0 1.908621 -2.496738 -0.004090 10 1 0 4.054936 -1.242362 0.019687 11 1 0 4.054963 1.243058 0.024622 12 1 0 1.909289 2.497939 -0.003023 13 1 0 -0.789522 2.051402 0.808272 14 1 0 -0.772297 -2.039668 0.832459 15 1 0 -0.782292 -2.003122 -0.918176 16 1 0 -0.777898 1.985900 -0.940272 17 16 0 -1.806015 -0.003145 0.007369 18 8 0 -2.491885 0.009362 1.282667 19 8 0 -2.593724 -0.004184 -1.205899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5263354 0.6761065 0.6001428 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 340.9389252447 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002784 0.000135 0.000089 Ang= -0.32 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) = -0.101588052048 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9971 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 -0.000117372 -0.000303978 -0.000075054 2 6 0.000285894 0.000004048 -0.000187444 3 6 -0.000173421 0.000223255 -0.000039547 4 6 0.000204647 -0.000110978 -0.000075065 5 6 -0.000270732 -0.000275658 0.000080005 6 6 -0.000022946 0.000386876 0.000059598 7 6 0.000842037 0.000460936 -0.000526148 8 6 -0.000135757 0.000437733 0.000015106 9 1 0.000022198 -0.000039740 0.000004135 10 1 0.000000503 0.000035506 0.000052855 11 1 -0.000009690 0.000016801 -0.000058512 12 1 0.000043976 -0.000085600 0.000001204 13 1 0.000226972 0.000314711 0.000039553 14 1 0.000113705 -0.000382998 0.000016044 15 1 -0.000273734 -0.000003692 0.000272188 16 1 -0.000053853 -0.000403027 0.000036679 17 16 -0.001793840 -0.001440439 0.001879774 18 8 0.000594937 0.000548778 -0.001308397 19 8 0.000516474 0.000617467 -0.000186972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001879774 RMS 0.000506297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001363519 RMS 0.000238482 Search for a local minimum. Step number 39 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 36 37 38 39 DE= -4.67D-05 DEPred=-3.43D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-02 DXNew= 5.0454D+00 1.9453D-01 Trust test= 1.36D+00 RLast= 6.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 -1 0 ITU= 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Eigenvalues --- 0.00610 0.01601 0.01814 0.02084 0.02125 Eigenvalues --- 0.02128 0.02187 0.02197 0.02240 0.03335 Eigenvalues --- 0.03732 0.04805 0.06371 0.07242 0.07563 Eigenvalues --- 0.07760 0.08654 0.09932 0.10454 0.13077 Eigenvalues --- 0.15689 0.15795 0.16004 0.16023 0.17114 Eigenvalues --- 0.18341 0.21310 0.22004 0.22299 0.23462 Eigenvalues --- 0.24383 0.29321 0.33487 0.33656 0.33738 Eigenvalues --- 0.33877 0.35116 0.35335 0.36117 0.36847 Eigenvalues --- 0.37582 0.37906 0.40750 0.42477 0.45589 Eigenvalues --- 0.46569 0.48744 0.49290 0.58537 0.66835 Eigenvalues --- 0.72817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 RFO step: Lambda=-1.21459214D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81637 -0.94950 0.13313 Iteration 1 RMS(Cart)= 0.00557050 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00001634 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68214 -0.00007 -0.00041 0.00056 0.00016 2.68230 R2 2.63217 0.00007 0.00060 -0.00044 0.00016 2.63233 R3 2.81747 -0.00032 -0.00103 0.00013 -0.00090 2.81656 R4 2.63243 0.00003 -0.00093 0.00113 0.00020 2.63263 R5 2.81796 -0.00004 -0.00062 0.00003 -0.00058 2.81738 R6 2.65065 -0.00007 -0.00098 0.00082 -0.00016 2.65048 R7 2.05670 0.00002 0.00001 0.00019 0.00019 2.05689 R8 2.63691 0.00019 -0.00094 0.00156 0.00061 2.63751 R9 2.05861 0.00003 -0.00043 0.00057 0.00015 2.05876 R10 2.65105 -0.00028 -0.00091 0.00018 -0.00073 2.65032 R11 2.05865 0.00002 -0.00047 0.00052 0.00005 2.05870 R12 2.05703 -0.00005 -0.00002 -0.00016 -0.00018 2.05685 R13 2.09702 -0.00013 0.00042 -0.00003 0.00040 2.09742 R14 2.09742 0.00005 -0.00024 0.00026 0.00002 2.09744 R15 3.36545 -0.00050 -0.00028 -0.00148 -0.00177 3.36368 R16 2.09746 0.00014 0.00132 -0.00007 0.00125 2.09870 R17 2.09841 -0.00037 -0.00144 -0.00028 -0.00172 2.09669 R18 3.36034 0.00002 0.00136 0.00049 0.00184 3.36219 R19 2.73649 -0.00136 -0.00062 -0.00128 -0.00190 2.73459 R20 2.73358 -0.00022 0.00021 -0.00074 -0.00054 2.73305 A1 2.09606 0.00009 0.00008 0.00036 0.00045 2.09651 A2 2.01419 -0.00002 0.00005 -0.00006 0.00000 2.01419 A3 2.17293 -0.00008 -0.00013 -0.00030 -0.00045 2.17248 A4 2.09732 -0.00007 -0.00038 -0.00008 -0.00045 2.09687 A5 2.01609 -0.00029 -0.00081 -0.00090 -0.00168 2.01441 A6 2.16976 0.00035 0.00118 0.00098 0.00214 2.17190 A7 2.08372 -0.00001 0.00026 -0.00018 0.00009 2.08381 A8 2.10235 -0.00004 -0.00027 -0.00009 -0.00036 2.10200 A9 2.09712 0.00005 0.00000 0.00027 0.00027 2.09738 A10 2.10246 0.00001 0.00035 -0.00031 0.00004 2.10250 A11 2.08594 0.00002 -0.00016 0.00024 0.00008 2.08601 A12 2.09479 -0.00003 -0.00019 0.00007 -0.00012 2.09467 A13 2.10255 0.00001 -0.00005 0.00009 0.00004 2.10259 A14 2.09469 -0.00001 -0.00014 0.00004 -0.00010 2.09459 A15 2.08594 0.00000 0.00018 -0.00012 0.00006 2.08600 A16 2.08426 -0.00004 -0.00029 0.00012 -0.00017 2.08409 A17 2.10242 -0.00007 -0.00023 -0.00060 -0.00083 2.10159 A18 2.09651 0.00010 0.00052 0.00048 0.00100 2.09750 A19 1.95459 -0.00028 0.00003 -0.00196 -0.00192 1.95268 A20 1.94172 0.00011 0.00108 0.00090 0.00200 1.94372 A21 1.83468 0.00034 0.00133 0.00080 0.00215 1.83682 A22 1.81622 0.00010 -0.00009 0.00014 0.00004 1.81626 A23 1.95808 0.00001 -0.00199 0.00122 -0.00076 1.95731 A24 1.96210 -0.00031 -0.00044 -0.00116 -0.00161 1.96050 A25 1.94238 0.00034 0.00105 0.00208 0.00312 1.94550 A26 1.94846 -0.00020 0.00021 -0.00085 -0.00064 1.94782 A27 1.83492 0.00025 0.00110 0.00075 0.00187 1.83679 A28 1.81716 0.00002 -0.00155 0.00005 -0.00149 1.81567 A29 1.96135 -0.00030 -0.00066 -0.00067 -0.00134 1.96001 A30 1.96299 -0.00011 -0.00014 -0.00136 -0.00151 1.96148 A31 1.72345 -0.00029 -0.00172 -0.00049 -0.00221 1.72124 A32 1.90134 0.00069 0.00368 0.00053 0.00421 1.90556 A33 1.90931 0.00025 -0.00003 0.00039 0.00036 1.90967 A34 1.91066 -0.00040 -0.00150 0.00037 -0.00111 1.90955 A35 2.07230 0.00004 0.00041 0.00100 0.00139 2.07368 A36 3.63276 -0.00004 -0.00175 -0.00009 -0.00185 3.63091 A37 1.99948 -0.00043 -0.00210 -0.00239 -0.00450 1.99498 D1 -0.00084 -0.00001 0.00487 -0.00058 0.00429 0.00345 D2 3.13768 0.00004 0.00754 -0.00030 0.00723 -3.13828 D3 3.13711 -0.00001 0.00442 0.00107 0.00550 -3.14058 D4 -0.00756 0.00004 0.00710 0.00135 0.00844 0.00088 D5 0.00027 0.00000 -0.00331 0.00077 -0.00254 -0.00227 D6 -3.14098 0.00000 -0.00377 0.00086 -0.00290 3.13930 D7 -3.13732 0.00000 -0.00282 -0.00104 -0.00386 -3.14119 D8 0.00460 0.00000 -0.00328 -0.00095 -0.00423 0.00037 D9 2.16874 0.00006 -0.00676 -0.00121 -0.00798 2.16076 D10 -2.09005 0.00007 -0.00616 -0.00170 -0.00786 -2.09791 D11 0.03815 -0.00002 -0.00523 -0.00209 -0.00734 0.03081 D12 -0.97668 0.00006 -0.00723 0.00052 -0.00671 -0.98339 D13 1.04772 0.00007 -0.00663 0.00004 -0.00659 1.04113 D14 -3.10727 -0.00002 -0.00570 -0.00036 -0.00607 -3.11334 D15 0.00021 0.00002 -0.00256 0.00002 -0.00253 -0.00232 D16 -3.14132 0.00001 -0.00334 0.00020 -0.00314 3.13872 D17 -3.13802 -0.00004 -0.00547 -0.00028 -0.00574 3.13942 D18 0.00363 -0.00004 -0.00625 -0.00010 -0.00635 -0.00273 D19 -2.15499 -0.00001 -0.00557 -0.00066 -0.00624 -2.16122 D20 2.10606 -0.00012 -0.00444 -0.00150 -0.00594 2.10012 D21 -0.02718 -0.00003 -0.00509 0.00016 -0.00493 -0.03211 D22 0.98339 0.00004 -0.00278 -0.00038 -0.00316 0.98023 D23 -1.03875 -0.00007 -0.00165 -0.00122 -0.00286 -1.04162 D24 3.11120 0.00002 -0.00230 0.00044 -0.00185 3.10934 D25 0.00098 -0.00001 -0.00125 0.00034 -0.00091 0.00007 D26 -3.14029 -0.00002 -0.00160 -0.00033 -0.00192 3.14098 D27 -3.14067 -0.00001 -0.00047 0.00016 -0.00030 -3.14097 D28 0.00125 -0.00002 -0.00082 -0.00050 -0.00131 -0.00006 D29 -0.00156 0.00001 0.00281 -0.00015 0.00266 0.00110 D30 3.13899 0.00003 0.00346 0.00023 0.00370 -3.14050 D31 3.13971 0.00002 0.00316 0.00052 0.00368 -3.13980 D32 -0.00293 0.00004 0.00381 0.00090 0.00471 0.00178 D33 0.00092 0.00000 -0.00049 -0.00041 -0.00090 0.00002 D34 -3.14101 0.00000 -0.00004 -0.00050 -0.00054 -3.14155 D35 -3.13963 -0.00002 -0.00114 -0.00079 -0.00193 -3.14157 D36 0.00162 -0.00002 -0.00069 -0.00088 -0.00157 0.00006 D37 -0.04718 0.00001 0.00189 0.00190 0.00380 -0.04338 D38 1.94539 -0.00034 0.00068 0.00227 0.00294 1.94833 D39 -2.04665 0.00043 0.00400 0.00429 0.00830 -2.03836 D40 -2.17550 0.00012 0.00209 0.00308 0.00518 -2.17032 D41 -0.18293 -0.00023 0.00087 0.00345 0.00432 -0.17861 D42 2.10821 0.00054 0.00420 0.00547 0.00968 2.11789 D43 2.06772 0.00019 0.00386 0.00286 0.00671 2.07443 D44 -2.22289 -0.00015 0.00264 0.00323 0.00585 -2.21704 D45 0.06825 0.00062 0.00596 0.00525 0.01121 0.07946 D46 0.04344 0.00001 0.00159 -0.00123 0.00036 0.04380 D47 -1.94182 -0.00050 -0.00122 -0.00172 -0.00295 -1.94477 D48 2.15887 0.00041 0.00321 0.00141 0.00462 2.16349 D49 0.17360 -0.00009 0.00039 0.00092 0.00131 0.17491 D50 -2.08036 0.00016 0.00069 0.00010 0.00080 -2.07956 D51 2.21756 -0.00035 -0.00212 -0.00039 -0.00251 2.21505 Item Value Threshold Converged? Maximum Force 0.001364 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.019423 0.001800 NO RMS Displacement 0.005570 0.001200 NO Predicted change in Energy=-1.609534D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.592316 -0.516309 0.043633 2 6 0 -3.179582 -0.531216 -0.093056 3 6 0 -2.467696 0.665716 -0.130231 4 6 0 -3.160060 1.881711 -0.034278 5 6 0 -4.549467 1.896419 0.097424 6 6 0 -5.272833 0.695523 0.137010 7 6 0 -5.246062 -1.855426 0.072824 8 6 0 -2.560139 -1.883987 -0.188245 9 1 0 -1.384041 0.659795 -0.232225 10 1 0 -2.605358 2.818941 -0.062545 11 1 0 -5.079877 2.845194 0.170331 12 1 0 -6.356273 0.712532 0.239799 13 1 0 -5.857302 -1.997437 0.988310 14 1 0 -1.788393 -2.033766 0.596214 15 1 0 -2.004740 -2.012872 -1.140063 16 1 0 -5.973801 -1.968339 -0.757577 17 16 0 -3.912451 -3.029625 -0.032396 18 8 0 -3.801199 -3.736677 1.225281 19 8 0 -4.040564 -3.794558 -1.253113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419410 0.000000 3 C 2.437504 1.393130 0.000000 4 C 2.794267 2.413722 1.402576 0.000000 5 C 2.413708 2.793971 2.429038 1.395712 0.000000 6 C 1.392968 2.437113 2.817996 2.429031 1.402489 7 C 1.490460 2.459957 3.757221 4.281247 3.816044 8 C 2.460499 1.490893 2.552038 3.816293 4.281414 9 H 3.428169 2.159130 1.088460 2.164833 3.414356 10 H 3.883706 3.399149 2.158683 1.089447 2.157823 11 H 3.399040 3.883380 3.415253 2.157744 1.089415 12 H 2.158720 3.427691 3.906424 3.414363 2.164811 13 H 2.164797 3.238726 4.453421 4.834108 4.203121 14 H 3.235739 2.160592 2.876869 4.196421 4.828941 15 H 3.215025 2.161431 2.899814 4.210143 4.825926 16 H 2.158432 3.211631 4.429965 4.823193 4.206674 17 S 2.604757 2.604386 3.968934 4.968634 4.968758 18 O 3.520360 3.521279 4.795489 5.793431 5.793422 19 O 3.568318 3.568812 4.860949 5.872042 5.871128 6 7 8 9 10 6 C 0.000000 7 C 2.551897 0.000000 8 C 3.757443 2.698733 0.000000 9 H 3.906445 4.618939 2.802850 0.000000 10 H 3.415282 5.370415 4.704825 2.486427 0.000000 11 H 2.158571 4.704568 5.370551 4.312449 2.485591 12 H 1.088438 2.802652 4.619065 4.994865 4.312510 13 H 2.884156 1.109908 3.502633 5.344217 5.905671 14 H 4.449855 3.501602 1.110586 2.846942 4.964893 15 H 4.432466 3.464398 1.109522 2.890084 4.986803 16 H 2.896171 1.109919 3.461841 5.314977 5.894704 17 S 3.969392 1.779982 1.779192 4.477121 5.992924 18 O 4.795252 2.637213 2.640217 5.224552 6.787096 19 O 4.859193 2.640372 2.641190 5.285885 6.871364 11 12 13 14 15 11 H 0.000000 12 H 2.486416 0.000000 13 H 4.972380 2.855376 0.000000 14 H 5.900804 5.341789 4.087919 0.000000 15 H 5.896983 5.316736 4.401414 1.749830 0.000000 16 H 4.982993 2.885847 1.750011 4.399395 3.987697 17 S 5.993120 4.477733 2.426870 2.428685 2.429007 18 O 6.787413 5.224465 2.703456 2.710539 3.434185 19 O 6.869692 5.282532 3.399140 3.404802 2.707723 16 17 18 19 16 H 0.000000 17 S 2.429276 0.000000 18 O 3.432047 1.447084 0.000000 19 O 2.705187 1.446266 2.490599 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 0.698496 0.709854 -0.015692 2 6 0 0.698861 -0.709555 -0.017057 3 6 0 1.903704 -1.408807 -0.002517 4 6 0 3.112394 -0.697389 0.010595 5 6 0 3.112047 0.698323 0.009221 6 6 0 1.903134 1.409189 -0.003959 7 6 0 -0.647912 1.348941 -0.030716 8 6 0 -0.647451 -1.349789 -0.034496 9 1 0 1.909533 -2.497250 -0.000797 10 1 0 4.055796 -1.242130 0.022559 11 1 0 4.055216 1.243457 0.018433 12 1 0 1.908403 2.497613 -0.005017 13 1 0 -0.785831 2.043118 0.824265 14 1 0 -0.778153 -2.044793 0.821827 15 1 0 -0.781511 -1.994766 -0.927284 16 1 0 -0.779906 1.992930 -0.925017 17 16 0 -1.807223 -0.001199 0.007426 18 8 0 -2.497151 0.000359 1.279452 19 8 0 -2.588801 0.001693 -1.209460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274844 0.6758381 0.5999917 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 340.9444047937 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001483 0.000258 0.000029 Ang= -0.17 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) = -0.101611908592 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9971 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 0.000146256 -0.000123486 -0.000102248 2 6 -0.000032845 -0.000101412 -0.000216205 3 6 -0.000085958 0.000072987 0.000002316 4 6 0.000041719 -0.000102462 0.000051119 5 6 0.000013371 -0.000029896 -0.000033441 6 6 -0.000062198 0.000128001 0.000064701 7 6 0.000116462 -0.000106019 -0.000199490 8 6 0.000218434 0.000157164 0.000733134 9 1 -0.000035639 -0.000019460 -0.000046137 10 1 -0.000039140 -0.000007321 -0.000026654 11 1 0.000024150 0.000013139 0.000015052 12 1 -0.000003256 0.000002449 0.000043112 13 1 0.000123377 0.000339933 0.000008810 14 1 -0.000207554 -0.000111970 -0.000157665 15 1 -0.000033950 -0.000020196 -0.000156106 16 1 -0.000084903 -0.000222027 -0.000002721 17 16 -0.000495332 -0.000230418 0.000902622 18 8 0.000235171 0.000160943 -0.000592084 19 8 0.000161833 0.000200053 -0.000288117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902622 RMS 0.000222851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000575144 RMS 0.000108563 Search for a local minimum. Step number 40 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 36 37 38 39 40 DE= -2.39D-05 DEPred=-1.61D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 5.0454D+00 1.1190D-01 Trust test= 1.48D+00 RLast= 3.73D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 -1 ITU= 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 0 Eigenvalues --- 0.00570 0.01602 0.01827 0.02083 0.02112 Eigenvalues --- 0.02132 0.02187 0.02218 0.02240 0.03329 Eigenvalues --- 0.03619 0.04840 0.05587 0.07127 0.07495 Eigenvalues --- 0.07937 0.08578 0.09672 0.10401 0.12156 Eigenvalues --- 0.15406 0.15755 0.15925 0.16004 0.16135 Eigenvalues --- 0.18077 0.21343 0.22004 0.22321 0.23401 Eigenvalues --- 0.24380 0.29824 0.33560 0.33659 0.33681 Eigenvalues --- 0.33868 0.34858 0.35343 0.36055 0.36991 Eigenvalues --- 0.37742 0.38411 0.40508 0.42499 0.45664 Eigenvalues --- 0.46443 0.48454 0.49150 0.58764 0.66606 Eigenvalues --- 0.68772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 RFO step: Lambda=-3.40515423D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47071 -0.42842 -0.13331 0.09102 Iteration 1 RMS(Cart)= 0.00231209 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68230 -0.00009 -0.00008 -0.00021 -0.00027 2.68203 R2 2.63233 0.00013 0.00008 0.00040 0.00049 2.63282 R3 2.81656 -0.00004 -0.00045 0.00016 -0.00029 2.81627 R4 2.63263 -0.00006 -0.00001 -0.00017 -0.00018 2.63246 R5 2.81738 -0.00013 -0.00030 -0.00021 -0.00049 2.81688 R6 2.65048 -0.00010 -0.00033 -0.00028 -0.00061 2.64987 R7 2.05689 -0.00003 0.00005 -0.00006 0.00000 2.05689 R8 2.63751 -0.00005 0.00015 -0.00018 -0.00003 2.63748 R9 2.05876 -0.00003 0.00001 -0.00014 -0.00014 2.05862 R10 2.65032 -0.00004 -0.00061 0.00009 -0.00052 2.64980 R11 2.05870 0.00000 -0.00004 -0.00007 -0.00011 2.05859 R12 2.05685 0.00001 -0.00018 0.00010 -0.00008 2.05677 R13 2.09742 -0.00010 -0.00026 0.00008 -0.00018 2.09724 R14 2.09744 0.00008 0.00058 -0.00023 0.00035 2.09780 R15 3.36368 -0.00013 -0.00106 0.00056 -0.00052 3.36316 R16 2.09870 -0.00024 0.00068 -0.00089 -0.00021 2.09850 R17 2.09669 0.00012 -0.00098 0.00091 -0.00007 2.09662 R18 3.36219 -0.00011 0.00068 -0.00021 0.00046 3.36265 R19 2.73459 -0.00058 -0.00134 -0.00007 -0.00141 2.73318 R20 2.73305 0.00012 -0.00022 0.00036 0.00014 2.73319 A1 2.09651 0.00001 0.00021 -0.00012 0.00010 2.09661 A2 2.01419 0.00000 0.00002 0.00018 0.00023 2.01442 A3 2.17248 -0.00001 -0.00023 -0.00006 -0.00032 2.17216 A4 2.09687 -0.00002 -0.00025 0.00003 -0.00021 2.09666 A5 2.01441 0.00000 -0.00083 0.00035 -0.00045 2.01397 A6 2.17190 0.00001 0.00107 -0.00038 0.00065 2.17256 A7 2.08381 0.00003 0.00002 0.00013 0.00017 2.08397 A8 2.10200 -0.00004 -0.00025 -0.00011 -0.00036 2.10163 A9 2.09738 0.00001 0.00023 -0.00002 0.00020 2.09758 A10 2.10250 0.00003 0.00005 0.00006 0.00012 2.10262 A11 2.08601 0.00001 0.00013 0.00004 0.00016 2.08618 A12 2.09467 -0.00004 -0.00018 -0.00010 -0.00028 2.09439 A13 2.10259 -0.00001 0.00006 -0.00007 -0.00001 2.10258 A14 2.09459 -0.00002 -0.00017 -0.00010 -0.00027 2.09432 A15 2.08600 0.00003 0.00011 0.00017 0.00028 2.08628 A16 2.08409 -0.00004 -0.00015 -0.00004 -0.00017 2.08392 A17 2.10159 0.00002 -0.00047 0.00016 -0.00032 2.10127 A18 2.09750 0.00002 0.00062 -0.00012 0.00049 2.09799 A19 1.95268 -0.00016 -0.00052 -0.00155 -0.00206 1.95061 A20 1.94372 0.00011 0.00034 0.00125 0.00161 1.94532 A21 1.83682 -0.00002 0.00085 -0.00052 0.00037 1.83719 A22 1.81626 0.00001 0.00000 0.00016 0.00015 1.81641 A23 1.95731 0.00016 0.00119 0.00031 0.00149 1.95880 A24 1.96050 -0.00009 -0.00195 0.00036 -0.00159 1.95891 A25 1.94550 0.00020 0.00134 0.00126 0.00260 1.94809 A26 1.94782 -0.00011 -0.00018 -0.00122 -0.00141 1.94641 A27 1.83679 0.00000 0.00079 -0.00030 0.00052 1.83730 A28 1.81567 0.00004 -0.00027 0.00035 0.00008 1.81575 A29 1.96001 -0.00008 -0.00087 0.00063 -0.00025 1.95976 A30 1.96148 -0.00005 -0.00082 -0.00071 -0.00155 1.95993 A31 1.72124 0.00002 -0.00090 0.00039 -0.00051 1.72073 A32 1.90556 0.00028 0.00296 0.00039 0.00334 1.90890 A33 1.90967 -0.00004 -0.00053 -0.00036 -0.00089 1.90878 A34 1.90955 -0.00021 -0.00079 0.00000 -0.00078 1.90877 A35 2.07368 0.00007 0.00054 0.00023 0.00075 2.07444 A36 3.63091 -0.00002 -0.00143 0.00003 -0.00140 3.62951 A37 1.99498 -0.00014 -0.00227 -0.00062 -0.00289 1.99208 D1 0.00345 -0.00004 -0.00016 -0.00066 -0.00082 0.00263 D2 -3.13828 -0.00004 0.00025 -0.00029 -0.00004 -3.13832 D3 -3.14058 -0.00003 0.00014 0.00072 0.00087 -3.13971 D4 0.00088 -0.00002 0.00056 0.00109 0.00165 0.00253 D5 -0.00227 0.00003 0.00035 0.00053 0.00088 -0.00138 D6 3.13930 0.00004 0.00020 0.00068 0.00087 3.14017 D7 -3.14119 0.00001 0.00001 -0.00098 -0.00097 3.14103 D8 0.00037 0.00002 -0.00014 -0.00083 -0.00098 -0.00060 D9 2.16076 0.00007 0.00067 -0.00290 -0.00223 2.15853 D10 -2.09791 0.00005 0.00056 -0.00288 -0.00232 -2.10023 D11 0.03081 -0.00002 -0.00104 -0.00206 -0.00310 0.02771 D12 -0.98339 0.00009 0.00100 -0.00145 -0.00045 -0.98384 D13 1.04113 0.00006 0.00089 -0.00143 -0.00054 1.04058 D14 -3.11334 -0.00001 -0.00072 -0.00061 -0.00133 -3.11466 D15 -0.00232 0.00003 0.00012 0.00039 0.00051 -0.00181 D16 3.13872 0.00004 -0.00014 0.00066 0.00052 3.13924 D17 3.13942 0.00002 -0.00033 -0.00002 -0.00035 3.13907 D18 -0.00273 0.00003 -0.00060 0.00026 -0.00034 -0.00306 D19 -2.16122 0.00004 0.00002 -0.00082 -0.00081 -2.16203 D20 2.10012 -0.00007 -0.00037 -0.00129 -0.00166 2.09846 D21 -0.03211 0.00005 0.00023 0.00046 0.00070 -0.03141 D22 0.98023 0.00005 0.00046 -0.00044 0.00002 0.98025 D23 -1.04162 -0.00007 0.00007 -0.00091 -0.00084 -1.04245 D24 3.10934 0.00006 0.00067 0.00085 0.00152 3.11086 D25 0.00007 0.00000 -0.00027 0.00000 -0.00027 -0.00020 D26 3.14098 0.00001 -0.00081 0.00049 -0.00031 3.14067 D27 -3.14097 -0.00001 -0.00001 -0.00028 -0.00029 -3.14126 D28 -0.00006 0.00000 -0.00054 0.00021 -0.00033 -0.00039 D29 0.00110 -0.00001 0.00047 -0.00012 0.00035 0.00145 D30 -3.14050 -0.00001 0.00097 -0.00042 0.00055 -3.13995 D31 -3.13980 -0.00002 0.00100 -0.00062 0.00039 -3.13942 D32 0.00178 -0.00002 0.00150 -0.00091 0.00059 0.00237 D33 0.00002 0.00000 -0.00050 -0.00015 -0.00065 -0.00064 D34 -3.14155 -0.00001 -0.00035 -0.00029 -0.00064 3.14100 D35 -3.14157 0.00000 -0.00100 0.00014 -0.00086 3.14076 D36 0.00006 -0.00001 -0.00085 0.00000 -0.00085 -0.00079 D37 -0.04338 0.00004 0.00104 0.00201 0.00305 -0.04033 D38 1.94833 -0.00009 0.00073 0.00231 0.00304 1.95137 D39 -2.03836 0.00019 0.00331 0.00263 0.00595 -2.03241 D40 -2.17032 0.00016 0.00042 0.00406 0.00448 -2.16584 D41 -0.17861 0.00003 0.00010 0.00436 0.00446 -0.17415 D42 2.11789 0.00031 0.00269 0.00468 0.00738 2.12526 D43 2.07443 0.00011 0.00094 0.00341 0.00435 2.07878 D44 -2.21704 -0.00003 0.00063 0.00371 0.00433 -2.21271 D45 0.07946 0.00025 0.00321 0.00403 0.00724 0.08670 D46 0.04380 -0.00005 -0.00075 -0.00147 -0.00223 0.04157 D47 -1.94477 -0.00030 -0.00337 -0.00208 -0.00545 -1.95022 D48 2.16349 0.00014 0.00091 0.00023 0.00114 2.16463 D49 0.17491 -0.00010 -0.00171 -0.00037 -0.00208 0.17283 D50 -2.07956 0.00011 -0.00057 0.00062 0.00005 -2.07952 D51 2.21505 -0.00014 -0.00319 0.00002 -0.00317 2.21188 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.010071 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-5.973668D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.592054 -0.516255 0.043449 2 6 0 -3.179329 -0.531151 -0.091875 3 6 0 -2.467822 0.665882 -0.129491 4 6 0 -3.160227 1.881576 -0.034758 5 6 0 -4.549714 1.896376 0.095899 6 6 0 -5.272931 0.695732 0.136035 7 6 0 -5.245817 -1.855150 0.074496 8 6 0 -2.560473 -1.883966 -0.186166 9 1 0 -1.384120 0.659813 -0.230945 10 1 0 -2.605788 2.818876 -0.063078 11 1 0 -5.079933 2.845304 0.167324 12 1 0 -6.356360 0.712257 0.238591 13 1 0 -5.855461 -1.994202 0.991385 14 1 0 -1.788528 -2.036240 0.597462 15 1 0 -2.006059 -2.012430 -1.138570 16 1 0 -5.975024 -1.970350 -0.754552 17 16 0 -3.913160 -3.029850 -0.032590 18 8 0 -3.798908 -3.741376 1.221429 19 8 0 -4.040449 -3.789228 -1.256945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419269 0.000000 3 C 2.437154 1.393035 0.000000 4 C 2.793892 2.413478 1.402252 0.000000 5 C 2.413571 2.793939 2.428824 1.395695 0.000000 6 C 1.393226 2.437284 2.817807 2.428768 1.402212 7 C 1.490305 2.459882 3.756923 4.280740 3.815620 8 C 2.459812 1.490631 2.552160 3.816010 4.281077 9 H 3.427720 2.158822 1.088457 2.164659 3.414220 10 H 3.883258 3.398891 2.158431 1.089374 2.157575 11 H 3.399036 3.883287 3.414835 2.157517 1.089357 12 H 2.158726 3.427651 3.906196 3.414278 2.164825 13 H 2.163125 3.236611 4.450676 4.831036 4.200413 14 H 3.236826 2.162130 2.879473 4.198874 4.831271 15 H 3.212955 2.160167 2.899107 4.208775 4.824194 16 H 2.159585 3.213463 4.431805 4.824782 4.207890 17 S 2.604772 2.604903 3.969487 4.968804 4.968843 18 O 3.523936 3.523378 4.797990 5.796853 5.797825 19 O 3.564779 3.565668 4.857193 5.867414 5.866483 6 7 8 9 10 6 C 0.000000 7 C 2.551768 0.000000 8 C 3.757138 2.698119 0.000000 9 H 3.906253 4.618553 2.802967 0.000000 10 H 3.414826 5.369841 4.704670 2.486403 0.000000 11 H 2.158445 4.704295 5.370160 4.312078 2.484990 12 H 1.088398 2.802108 4.618392 4.994635 4.312266 13 H 2.882137 1.109814 3.500818 5.341421 5.902371 14 H 4.451702 3.501305 1.110477 2.849299 4.967532 15 H 4.430713 3.462989 1.109483 2.889892 4.985767 16 H 2.897253 1.110106 3.462612 5.316796 5.896319 17 S 3.969556 1.779708 1.779437 4.477611 5.993141 18 O 4.799871 2.639480 2.639132 5.225998 6.790464 19 O 4.855335 2.639376 2.639493 5.282303 6.866630 11 12 13 14 15 11 H 0.000000 12 H 2.486812 0.000000 13 H 4.970044 2.853510 0.000000 14 H 5.903205 5.343044 4.086183 0.000000 15 H 5.895052 5.314660 4.399425 1.749770 0.000000 16 H 4.984131 2.885850 1.750189 4.399890 3.987721 17 S 5.993225 4.477290 2.427679 2.428639 2.428038 18 O 6.792387 5.228899 2.708311 2.708958 3.431203 19 O 6.864844 5.278583 3.401673 3.403372 2.703658 16 17 18 19 16 H 0.000000 17 S 2.427973 0.000000 18 O 3.431693 1.446335 0.000000 19 O 2.702461 1.446342 2.490576 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 0.698648 0.709559 -0.014677 2 6 0 0.698765 -0.709709 -0.015996 3 6 0 1.903563 -1.408872 -0.002541 4 6 0 3.112073 -0.697779 0.010053 5 6 0 3.112076 0.697915 0.008918 6 6 0 1.903562 1.408935 -0.003084 7 6 0 -0.647390 1.349116 -0.027312 8 6 0 -0.647710 -1.348996 -0.033231 9 1 0 1.909039 -2.497314 -0.001282 10 1 0 4.055435 -1.242457 0.021466 11 1 0 4.055487 1.242530 0.017207 12 1 0 1.908557 2.497321 -0.003361 13 1 0 -0.782207 2.041106 0.829812 14 1 0 -0.781078 -2.045069 0.821669 15 1 0 -0.781466 -1.992192 -0.927301 16 1 0 -0.781518 1.995522 -0.919782 17 16 0 -1.807500 -0.000064 0.007605 18 8 0 -2.501952 -0.002927 1.276311 19 8 0 -2.583521 0.002998 -1.212922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5279657 0.6758678 0.6000430 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 340.9614594374 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000452 0.000248 0.000057 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) = -0.101620929111 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9971 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 0.000044960 0.000096528 -0.000053323 2 6 -0.000167440 -0.000214449 -0.000136227 3 6 0.000171434 -0.000008825 -0.000001760 4 6 0.000047664 0.000085427 0.000045352 5 6 -0.000035904 0.000096834 -0.000031185 6 6 -0.000059722 -0.000158280 0.000016684 7 6 -0.000099426 -0.000294606 -0.000032784 8 6 0.000275276 0.000041510 0.000609176 9 1 -0.000004938 -0.000002363 -0.000037032 10 1 0.000000564 0.000036890 -0.000039115 11 1 -0.000011741 0.000040325 0.000039574 12 1 -0.000018215 0.000027986 0.000025332 13 1 0.000065818 0.000196538 0.000035008 14 1 -0.000249832 0.000045933 -0.000135641 15 1 0.000095090 -0.000060731 -0.000208802 16 1 -0.000044509 -0.000072009 0.000043956 17 16 0.000010781 0.000204424 0.000112978 18 8 -0.000011402 -0.000085160 -0.000046475 19 8 -0.000008456 0.000024030 -0.000205717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609176 RMS 0.000135326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000275686 RMS 0.000062585 Search for a local minimum. Step number 41 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 36 37 38 39 40 41 DE= -9.02D-06 DEPred=-5.97D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D+00 5.8675D-02 Trust test= 1.51D+00 RLast= 1.96D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 0 ITU= -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 1 ITU= 0 Eigenvalues --- 0.00541 0.01587 0.01709 0.02027 0.02087 Eigenvalues --- 0.02132 0.02176 0.02187 0.02227 0.02244 Eigenvalues --- 0.03707 0.04742 0.05518 0.07189 0.07494 Eigenvalues --- 0.08067 0.08455 0.09672 0.10153 0.12661 Eigenvalues --- 0.15493 0.15789 0.15970 0.16008 0.16257 Eigenvalues --- 0.18625 0.21480 0.22006 0.22350 0.23424 Eigenvalues --- 0.24550 0.29629 0.33533 0.33657 0.33701 Eigenvalues --- 0.33888 0.34869 0.35341 0.36446 0.36937 Eigenvalues --- 0.37849 0.38371 0.40572 0.42761 0.45615 Eigenvalues --- 0.46664 0.48679 0.51005 0.58520 0.65662 Eigenvalues --- 0.75001 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.17850297D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09248 -1.23579 -0.20300 0.45069 -0.10438 Iteration 1 RMS(Cart)= 0.00254162 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68203 0.00002 -0.00006 -0.00006 -0.00014 2.68189 R2 2.63282 0.00002 0.00027 -0.00012 0.00015 2.63297 R3 2.81627 0.00009 0.00023 0.00004 0.00028 2.81654 R4 2.63246 0.00015 0.00020 0.00011 0.00031 2.63276 R5 2.81688 -0.00005 -0.00020 -0.00005 -0.00025 2.81663 R6 2.64987 0.00013 -0.00012 0.00019 0.00008 2.64995 R7 2.05689 0.00000 -0.00001 0.00000 -0.00001 2.05688 R8 2.63748 0.00011 0.00033 -0.00009 0.00024 2.63772 R9 2.05862 0.00003 0.00003 0.00003 0.00007 2.05869 R10 2.64980 0.00015 0.00004 0.00000 0.00005 2.64984 R11 2.05859 0.00004 0.00010 0.00000 0.00010 2.05869 R12 2.05677 0.00002 0.00000 0.00002 0.00003 2.05680 R13 2.09724 -0.00003 -0.00016 0.00010 -0.00006 2.09718 R14 2.09780 0.00000 0.00015 -0.00007 0.00008 2.09788 R15 3.36316 -0.00003 -0.00007 -0.00048 -0.00054 3.36262 R16 2.09850 -0.00028 -0.00098 -0.00025 -0.00123 2.09727 R17 2.09662 0.00023 0.00083 0.00017 0.00100 2.09762 R18 3.36265 -0.00001 -0.00019 0.00039 0.00021 3.36286 R19 2.73318 0.00000 -0.00077 0.00020 -0.00057 2.73261 R20 2.73319 0.00016 0.00013 0.00035 0.00048 2.73367 A1 2.09661 0.00002 0.00002 0.00014 0.00015 2.09676 A2 2.01442 -0.00001 0.00022 -0.00018 0.00001 2.01443 A3 2.17216 -0.00001 -0.00023 0.00005 -0.00016 2.17200 A4 2.09666 0.00001 0.00001 -0.00007 -0.00007 2.09659 A5 2.01397 0.00006 0.00010 0.00005 0.00012 2.01408 A6 2.17256 -0.00007 -0.00010 0.00002 -0.00005 2.17251 A7 2.08397 -0.00002 0.00008 -0.00007 0.00000 2.08397 A8 2.10163 0.00000 -0.00019 0.00003 -0.00015 2.10148 A9 2.09758 0.00001 0.00012 0.00003 0.00016 2.09774 A10 2.10262 -0.00002 -0.00003 0.00003 0.00000 2.10261 A11 2.08618 0.00003 0.00018 0.00005 0.00023 2.08640 A12 2.09439 0.00000 -0.00015 -0.00007 -0.00022 2.09417 A13 2.10258 -0.00001 -0.00002 0.00001 -0.00002 2.10257 A14 2.09432 0.00000 -0.00016 0.00003 -0.00013 2.09419 A15 2.08628 0.00001 0.00018 -0.00003 0.00015 2.08642 A16 2.08392 0.00001 -0.00001 -0.00003 -0.00005 2.08387 A17 2.10127 0.00002 -0.00010 0.00021 0.00012 2.10139 A18 2.09799 -0.00003 0.00010 -0.00018 -0.00007 2.09792 A19 1.95061 -0.00006 -0.00221 -0.00013 -0.00235 1.94826 A20 1.94532 0.00003 0.00139 -0.00029 0.00108 1.94641 A21 1.83719 -0.00007 -0.00034 0.00034 -0.00003 1.83716 A22 1.81641 -0.00001 0.00020 -0.00009 0.00013 1.81654 A23 1.95880 0.00011 0.00164 0.00009 0.00173 1.96054 A24 1.95891 0.00000 -0.00064 0.00007 -0.00058 1.95833 A25 1.94809 0.00004 0.00205 0.00006 0.00211 1.95021 A26 1.94641 0.00000 -0.00160 0.00026 -0.00134 1.94507 A27 1.83730 -0.00006 -0.00008 0.00003 -0.00008 1.83723 A28 1.81575 0.00003 0.00067 -0.00003 0.00064 1.81640 A29 1.95976 0.00002 0.00031 -0.00001 0.00030 1.96006 A30 1.95993 -0.00004 -0.00135 -0.00030 -0.00165 1.95828 A31 1.72073 0.00008 0.00036 -0.00015 0.00020 1.72093 A32 1.90890 -0.00001 0.00104 0.00028 0.00132 1.91021 A33 1.90878 -0.00011 -0.00062 -0.00010 -0.00071 1.90807 A34 1.90877 -0.00003 0.00005 0.00000 0.00003 1.90880 A35 2.07444 0.00007 0.00053 -0.00015 0.00040 2.07484 A36 3.62951 -0.00003 -0.00026 -0.00025 -0.00051 3.62900 A37 1.99208 0.00000 -0.00160 0.00004 -0.00155 1.99053 D1 0.00263 -0.00002 -0.00219 0.00010 -0.00209 0.00053 D2 -3.13832 -0.00004 -0.00226 -0.00010 -0.00235 -3.14067 D3 -3.13971 -0.00002 -0.00019 -0.00017 -0.00037 -3.14008 D4 0.00253 -0.00003 -0.00026 -0.00037 -0.00063 0.00190 D5 -0.00138 0.00002 0.00175 -0.00024 0.00151 0.00013 D6 3.14017 0.00002 0.00197 -0.00026 0.00170 -3.14131 D7 3.14103 0.00001 -0.00043 0.00006 -0.00037 3.14066 D8 -0.00060 0.00001 -0.00022 0.00003 -0.00018 -0.00079 D9 2.15853 0.00003 -0.00114 -0.00065 -0.00179 2.15674 D10 -2.10023 0.00000 -0.00140 -0.00103 -0.00243 -2.10266 D11 0.02771 -0.00002 -0.00164 -0.00090 -0.00254 0.02517 D12 -0.98384 0.00004 0.00095 -0.00094 0.00002 -0.98383 D13 1.04058 0.00001 0.00069 -0.00131 -0.00062 1.03996 D14 -3.11466 -0.00001 0.00045 -0.00118 -0.00073 -3.11540 D15 -0.00181 0.00001 0.00118 -0.00001 0.00117 -0.00064 D16 3.13924 0.00002 0.00158 -0.00002 0.00156 3.14080 D17 3.13907 0.00003 0.00125 0.00021 0.00146 3.14052 D18 -0.00306 0.00004 0.00165 0.00020 0.00185 -0.00122 D19 -2.16203 0.00006 0.00053 0.00141 0.00194 -2.16009 D20 2.09846 -0.00001 -0.00059 0.00124 0.00065 2.09911 D21 -0.03141 0.00007 0.00202 0.00145 0.00347 -0.02794 D22 0.98025 0.00004 0.00046 0.00120 0.00166 0.98191 D23 -1.04245 -0.00003 -0.00066 0.00104 0.00038 -1.04208 D24 3.11086 0.00005 0.00196 0.00124 0.00319 3.11406 D25 -0.00020 0.00001 0.00024 0.00006 0.00030 0.00010 D26 3.14067 0.00001 0.00051 0.00010 0.00061 3.14127 D27 -3.14126 0.00000 -0.00016 0.00007 -0.00009 -3.14135 D28 -0.00039 0.00000 0.00011 0.00011 0.00022 -0.00017 D29 0.00145 -0.00002 -0.00066 -0.00021 -0.00087 0.00057 D30 -3.13995 -0.00002 -0.00085 -0.00035 -0.00120 -3.14115 D31 -3.13942 -0.00002 -0.00094 -0.00025 -0.00118 -3.14060 D32 0.00237 -0.00003 -0.00112 -0.00039 -0.00151 0.00086 D33 -0.00064 0.00000 -0.00034 0.00030 -0.00005 -0.00068 D34 3.14100 0.00000 -0.00056 0.00032 -0.00024 3.14076 D35 3.14076 0.00001 -0.00016 0.00044 0.00028 3.14104 D36 -0.00079 0.00000 -0.00037 0.00046 0.00009 -0.00070 D37 -0.04033 0.00006 0.00247 0.00153 0.00400 -0.03632 D38 1.95137 0.00006 0.00300 0.00155 0.00456 1.95592 D39 -2.03241 0.00006 0.00407 0.00149 0.00556 -2.02685 D40 -2.16584 0.00011 0.00448 0.00142 0.00590 -2.15994 D41 -0.17415 0.00012 0.00501 0.00144 0.00645 -0.16769 D42 2.12526 0.00011 0.00608 0.00138 0.00745 2.13272 D43 2.07878 0.00005 0.00353 0.00144 0.00498 2.08376 D44 -2.21271 0.00006 0.00406 0.00145 0.00553 -2.20718 D45 0.08670 0.00005 0.00513 0.00140 0.00653 0.09323 D46 0.04157 -0.00007 -0.00259 -0.00172 -0.00431 0.03726 D47 -1.95022 -0.00009 -0.00392 -0.00196 -0.00587 -1.95609 D48 2.16463 -0.00004 0.00004 -0.00164 -0.00160 2.16302 D49 0.17283 -0.00006 -0.00129 -0.00187 -0.00316 0.16967 D50 -2.07952 -0.00001 0.00020 -0.00188 -0.00168 -2.08120 D51 2.21188 -0.00003 -0.00113 -0.00212 -0.00324 2.20863 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.010338 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-2.160579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591955 -0.516338 0.043243 2 6 0 -3.179220 -0.531295 -0.091192 3 6 0 -2.467816 0.665943 -0.130221 4 6 0 -3.160382 1.881659 -0.036353 5 6 0 -4.549913 1.896365 0.095210 6 6 0 -5.272990 0.695633 0.136074 7 6 0 -5.245725 -1.855364 0.075471 8 6 0 -2.560031 -1.884002 -0.182673 9 1 0 -1.384195 0.659774 -0.232467 10 1 0 -2.606337 2.819183 -0.066325 11 1 0 -5.080045 2.845369 0.167074 12 1 0 -6.356347 0.712140 0.239549 13 1 0 -5.853772 -1.991673 0.993791 14 1 0 -1.789972 -2.037477 0.601655 15 1 0 -2.004555 -2.012483 -1.135074 16 1 0 -5.976518 -1.971776 -0.752070 17 16 0 -3.913425 -3.029840 -0.033748 18 8 0 -3.799589 -3.746441 1.217068 19 8 0 -4.039366 -3.783758 -1.261913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419195 0.000000 3 C 2.437179 1.393197 0.000000 4 C 2.793945 2.413651 1.402293 0.000000 5 C 2.413629 2.794115 2.428968 1.395823 0.000000 6 C 1.393306 2.437391 2.817942 2.428889 1.402236 7 C 1.490451 2.459955 3.757137 4.280946 3.815758 8 C 2.459727 1.490497 2.552151 3.816024 4.281124 9 H 3.427678 2.158870 1.088452 2.164788 3.414425 10 H 3.883347 3.399193 2.158637 1.089410 2.157585 11 H 3.399212 3.883516 3.414970 2.157597 1.089410 12 H 2.158883 3.427777 3.906346 3.414395 2.164816 13 H 2.161559 3.234675 4.448710 4.828897 4.198135 14 H 3.236788 2.163015 2.881596 4.200560 4.832067 15 H 3.212712 2.159502 2.897983 4.208025 4.824059 16 H 2.160518 3.215062 4.433424 4.826162 4.208991 17 S 2.604616 2.604820 3.969623 4.968894 4.968827 18 O 3.526935 3.526126 4.801868 5.801307 5.801966 19 O 3.561575 3.562156 4.852868 5.862726 5.862272 6 7 8 9 10 6 C 0.000000 7 C 2.551863 0.000000 8 C 3.757162 2.698223 0.000000 9 H 3.906384 4.618675 2.802832 0.000000 10 H 3.414889 5.370090 4.704852 2.486822 0.000000 11 H 2.158600 4.704544 5.370265 4.312281 2.484833 12 H 1.088413 2.802227 4.618467 4.994781 4.312281 13 H 2.880035 1.109781 3.499199 5.339569 5.900340 14 H 4.451750 3.500324 1.109828 2.852293 4.969889 15 H 4.430844 3.463422 1.110013 2.887993 4.984913 16 H 2.898072 1.110150 3.464722 5.318315 5.897598 17 S 3.969434 1.779423 1.779550 4.477694 5.993380 18 O 4.803278 2.640213 2.639026 5.229723 6.795466 19 O 4.851921 2.638674 2.638610 5.277752 6.861620 11 12 13 14 15 11 H 0.000000 12 H 2.486940 0.000000 13 H 4.967805 2.851677 0.000000 14 H 5.903866 5.342593 4.082933 0.000000 15 H 5.895164 5.315191 4.398747 1.750114 0.000000 16 H 4.985316 2.886344 1.750283 4.400461 3.990594 17 S 5.993281 4.477161 2.428698 2.428492 2.427287 18 O 6.796618 5.231778 2.710855 2.708847 3.429480 19 O 6.860783 5.275973 3.404679 3.403257 2.700733 16 17 18 19 16 H 0.000000 17 S 2.427311 0.000000 18 O 3.430154 1.446034 0.000000 19 O 2.701069 1.446596 2.490829 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 0.698631 0.709456 -0.014184 2 6 0 0.698564 -0.709739 -0.014462 3 6 0 1.903483 -1.409042 -0.002449 4 6 0 3.112072 -0.697983 0.009091 5 6 0 3.112123 0.697839 0.008703 6 6 0 1.903597 1.408900 -0.002538 7 6 0 -0.647464 1.349257 -0.025600 8 6 0 -0.647826 -1.348965 -0.028688 9 1 0 1.908745 -2.497481 -0.001867 10 1 0 4.055581 -1.242511 0.018799 11 1 0 4.055669 1.242321 0.017296 12 1 0 1.908689 2.497301 -0.002012 13 1 0 -0.779364 2.039926 0.832999 14 1 0 -0.782403 -2.043001 0.826835 15 1 0 -0.781721 -1.993303 -0.922573 16 1 0 -0.782816 1.997287 -0.916762 17 16 0 -1.807506 0.000346 0.007401 18 8 0 -2.506971 -0.002255 1.273006 19 8 0 -2.578200 0.001704 -1.216801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277473 0.6758895 0.6000618 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 340.9621464395 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000252 0.000022 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) = -0.101626314553 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9971 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 0.000006532 0.000107465 -0.000016811 2 6 -0.000076198 -0.000030239 -0.000014780 3 6 0.000062525 -0.000021574 -0.000015431 4 6 -0.000009554 0.000020950 0.000011381 5 6 0.000028571 0.000051458 -0.000013042 6 6 0.000001801 -0.000126870 -0.000024565 7 6 -0.000144822 -0.000105119 0.000089606 8 6 0.000110442 -0.000033435 0.000035051 9 1 -0.000008324 0.000007189 -0.000003719 10 1 0.000007522 0.000001950 -0.000014629 11 1 -0.000005387 0.000004147 0.000017351 12 1 -0.000005110 0.000017343 -0.000003752 13 1 0.000042694 0.000004710 0.000040934 14 1 -0.000106785 0.000125207 0.000038134 15 1 0.000105994 -0.000063901 -0.000018540 16 1 -0.000016752 0.000006003 0.000053675 17 16 0.000134184 0.000184168 -0.000312852 18 8 -0.000082868 -0.000169868 0.000160791 19 8 -0.000044467 0.000020415 -0.000008803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312852 RMS 0.000080009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216740 RMS 0.000044314 Search for a local minimum. Step number 42 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 36 37 38 39 40 41 42 DE= -5.39D-06 DEPred=-2.16D-06 R= 2.49D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D+00 6.5914D-02 Trust test= 2.49D+00 RLast= 2.20D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 -1 ITU= 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 0 ITU= 1 0 Eigenvalues --- 0.00481 0.00938 0.01650 0.01854 0.02085 Eigenvalues --- 0.02130 0.02133 0.02187 0.02212 0.02240 Eigenvalues --- 0.03639 0.04767 0.05918 0.07274 0.07542 Eigenvalues --- 0.07823 0.08523 0.09873 0.10349 0.13504 Eigenvalues --- 0.15629 0.15805 0.16005 0.16028 0.16993 Eigenvalues --- 0.19094 0.21343 0.22006 0.22338 0.23446 Eigenvalues --- 0.24482 0.29429 0.33470 0.33662 0.33760 Eigenvalues --- 0.33889 0.35060 0.35333 0.36290 0.36771 Eigenvalues --- 0.37122 0.37968 0.41064 0.42785 0.45560 Eigenvalues --- 0.46641 0.48949 0.50921 0.58233 0.67896 Eigenvalues --- 0.74278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-5.93808282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78362 -0.90434 0.04954 0.14480 -0.07362 Iteration 1 RMS(Cart)= 0.00281646 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 0.00002 -0.00011 0.00008 -0.00002 2.68187 R2 2.63297 -0.00005 0.00011 -0.00005 0.00005 2.63302 R3 2.81654 0.00007 0.00022 0.00003 0.00024 2.81679 R4 2.63276 0.00002 0.00017 -0.00004 0.00013 2.63289 R5 2.81663 0.00000 -0.00016 0.00003 -0.00013 2.81651 R6 2.64995 0.00002 0.00009 -0.00011 -0.00003 2.64992 R7 2.05688 -0.00001 -0.00001 -0.00003 -0.00004 2.05683 R8 2.63772 0.00001 0.00008 0.00004 0.00011 2.63784 R9 2.05869 0.00001 0.00003 -0.00001 0.00002 2.05870 R10 2.64984 0.00007 0.00010 0.00002 0.00012 2.64996 R11 2.05869 0.00001 0.00005 -0.00001 0.00004 2.05873 R12 2.05680 0.00000 0.00006 -0.00001 0.00005 2.05685 R13 2.09718 0.00001 0.00005 -0.00005 0.00000 2.09718 R14 2.09788 -0.00003 -0.00008 -0.00006 -0.00014 2.09774 R15 3.36262 0.00004 -0.00023 0.00025 0.00002 3.36264 R16 2.09727 -0.00006 -0.00091 0.00000 -0.00091 2.09636 R17 2.09762 0.00008 0.00080 -0.00006 0.00074 2.09836 R18 3.36286 0.00005 0.00014 0.00008 0.00022 3.36308 R19 2.73261 0.00022 -0.00014 -0.00004 -0.00018 2.73243 R20 2.73367 0.00000 0.00041 -0.00017 0.00024 2.73391 A1 2.09676 -0.00001 0.00008 -0.00002 0.00006 2.09682 A2 2.01443 0.00000 -0.00002 0.00003 0.00001 2.01444 A3 2.17200 0.00001 -0.00006 -0.00001 -0.00007 2.17193 A4 2.09659 0.00002 -0.00003 0.00003 0.00000 2.09659 A5 2.01408 0.00005 0.00019 0.00002 0.00021 2.01429 A6 2.17251 -0.00007 -0.00016 -0.00006 -0.00021 2.17230 A7 2.08397 -0.00001 0.00000 -0.00002 -0.00002 2.08395 A8 2.10148 0.00001 -0.00007 0.00001 -0.00006 2.10142 A9 2.09774 0.00000 0.00007 0.00001 0.00008 2.09781 A10 2.10261 -0.00001 0.00001 0.00001 0.00002 2.10263 A11 2.08640 0.00000 0.00012 -0.00006 0.00006 2.08646 A12 2.09417 0.00001 -0.00013 0.00005 -0.00008 2.09409 A13 2.10257 0.00000 -0.00002 0.00003 0.00000 2.10257 A14 2.09419 0.00000 -0.00006 0.00000 -0.00005 2.09414 A15 2.08642 0.00000 0.00008 -0.00003 0.00005 2.08648 A16 2.08387 0.00001 -0.00002 -0.00004 -0.00006 2.08381 A17 2.10139 0.00001 0.00018 0.00001 0.00019 2.10158 A18 2.09792 -0.00002 -0.00016 0.00003 -0.00013 2.09779 A19 1.94826 0.00004 -0.00151 0.00018 -0.00132 1.94694 A20 1.94641 -0.00002 0.00070 -0.00008 0.00062 1.94703 A21 1.83716 -0.00005 -0.00007 0.00000 -0.00008 1.83708 A22 1.81654 0.00000 0.00007 0.00026 0.00033 1.81687 A23 1.96054 0.00000 0.00082 -0.00020 0.00062 1.96115 A24 1.95833 0.00003 -0.00002 -0.00016 -0.00018 1.95815 A25 1.95021 -0.00008 0.00124 -0.00037 0.00087 1.95108 A26 1.94507 0.00006 -0.00083 0.00014 -0.00069 1.94438 A27 1.83723 -0.00005 -0.00014 0.00005 -0.00010 1.83713 A28 1.81640 0.00000 0.00039 0.00011 0.00049 1.81689 A29 1.96006 0.00007 0.00033 0.00010 0.00044 1.96050 A30 1.95828 -0.00001 -0.00100 -0.00003 -0.00103 1.95725 A31 1.72093 0.00005 0.00019 0.00000 0.00018 1.72111 A32 1.91021 -0.00011 0.00055 -0.00003 0.00051 1.91073 A33 1.90807 -0.00008 -0.00038 -0.00015 -0.00052 1.90755 A34 1.90880 0.00006 0.00009 0.00020 0.00029 1.90910 A35 2.07484 0.00004 0.00018 0.00010 0.00028 2.07512 A36 3.62900 -0.00003 -0.00019 -0.00015 -0.00034 3.62866 A37 1.99053 0.00004 -0.00073 -0.00021 -0.00094 1.98959 D1 0.00053 0.00000 -0.00106 0.00001 -0.00105 -0.00052 D2 -3.14067 -0.00002 -0.00117 0.00002 -0.00115 3.14137 D3 -3.14008 0.00000 -0.00001 -0.00018 -0.00018 -3.14027 D4 0.00190 -0.00002 -0.00012 -0.00016 -0.00028 0.00162 D5 0.00013 0.00000 0.00072 -0.00008 0.00064 0.00077 D6 -3.14131 0.00000 0.00085 -0.00020 0.00065 -3.14066 D7 3.14066 0.00000 -0.00044 0.00012 -0.00031 3.14034 D8 -0.00079 0.00000 -0.00031 0.00000 -0.00031 -0.00109 D9 2.15674 -0.00003 -0.00186 -0.00136 -0.00322 2.15352 D10 -2.10266 -0.00002 -0.00227 -0.00098 -0.00325 -2.10591 D11 0.02517 -0.00003 -0.00195 -0.00122 -0.00317 0.02200 D12 -0.98383 -0.00003 -0.00075 -0.00156 -0.00231 -0.98613 D13 1.03996 -0.00002 -0.00117 -0.00117 -0.00234 1.03762 D14 -3.11540 -0.00002 -0.00084 -0.00141 -0.00226 -3.11765 D15 -0.00064 0.00000 0.00060 0.00003 0.00063 -0.00002 D16 3.14080 0.00000 0.00087 0.00001 0.00088 -3.14151 D17 3.14052 0.00002 0.00072 0.00001 0.00073 3.14126 D18 -0.00122 0.00002 0.00099 -0.00001 0.00098 -0.00024 D19 -2.16009 0.00004 0.00109 0.00151 0.00260 -2.15749 D20 2.09911 0.00005 0.00035 0.00152 0.00188 2.10099 D21 -0.02794 0.00005 0.00212 0.00146 0.00358 -0.02437 D22 0.98191 0.00002 0.00098 0.00152 0.00250 0.98441 D23 -1.04208 0.00002 0.00024 0.00154 0.00177 -1.04030 D24 3.11406 0.00003 0.00201 0.00147 0.00348 3.11753 D25 0.00010 0.00001 0.00019 0.00001 0.00020 0.00029 D26 3.14127 0.00001 0.00048 0.00001 0.00049 -3.14142 D27 -3.14135 0.00000 -0.00008 0.00003 -0.00005 -3.14140 D28 -0.00017 0.00000 0.00022 0.00003 0.00024 0.00007 D29 0.00057 0.00000 -0.00053 -0.00008 -0.00061 -0.00004 D30 -3.14115 -0.00001 -0.00082 -0.00002 -0.00085 3.14119 D31 -3.14060 0.00000 -0.00082 -0.00008 -0.00091 -3.14151 D32 0.00086 -0.00001 -0.00112 -0.00002 -0.00114 -0.00028 D33 -0.00068 0.00000 0.00007 0.00012 0.00019 -0.00050 D34 3.14076 0.00000 -0.00006 0.00024 0.00018 3.14094 D35 3.14104 0.00001 0.00036 0.00006 0.00042 3.14146 D36 -0.00070 0.00001 0.00023 0.00018 0.00041 -0.00029 D37 -0.03632 0.00005 0.00279 0.00181 0.00460 -0.03172 D38 1.95592 0.00011 0.00315 0.00203 0.00518 1.96110 D39 -2.02685 0.00001 0.00352 0.00202 0.00554 -2.02131 D40 -2.15994 0.00003 0.00421 0.00171 0.00592 -2.15402 D41 -0.16769 0.00008 0.00457 0.00192 0.00649 -0.16120 D42 2.13272 -0.00001 0.00494 0.00192 0.00686 2.13957 D43 2.08376 0.00001 0.00359 0.00162 0.00521 2.08896 D44 -2.20718 0.00007 0.00395 0.00183 0.00578 -2.20140 D45 0.09323 -0.00002 0.00432 0.00183 0.00615 0.09937 D46 0.03726 -0.00006 -0.00285 -0.00189 -0.00474 0.03252 D47 -1.95609 0.00002 -0.00357 -0.00192 -0.00549 -1.96158 D48 2.16302 -0.00014 -0.00123 -0.00225 -0.00348 2.15954 D49 0.16967 -0.00006 -0.00195 -0.00228 -0.00423 0.16544 D50 -2.08120 -0.00010 -0.00118 -0.00207 -0.00325 -2.08445 D51 2.20863 -0.00002 -0.00190 -0.00210 -0.00400 2.20464 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.010751 0.001800 NO RMS Displacement 0.002816 0.001200 NO Predicted change in Energy=-1.838266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591959 -0.516392 0.043582 2 6 0 -3.179187 -0.531394 -0.090322 3 6 0 -2.467846 0.665917 -0.130707 4 6 0 -3.160505 1.881650 -0.037960 5 6 0 -4.550051 1.896380 0.094075 6 6 0 -5.273110 0.695594 0.135804 7 6 0 -5.245706 -1.855541 0.077133 8 6 0 -2.559571 -1.883976 -0.179650 9 1 0 -1.384288 0.659666 -0.233369 10 1 0 -2.606650 2.819246 -0.069447 11 1 0 -5.080128 2.845447 0.165849 12 1 0 -6.356473 0.712263 0.239481 13 1 0 -5.851053 -1.990729 0.997402 14 1 0 -1.791799 -2.037894 0.606149 15 1 0 -2.002095 -2.012288 -1.131364 16 1 0 -5.978710 -1.972366 -0.748290 17 16 0 -3.913582 -3.029896 -0.035664 18 8 0 -3.800528 -3.752000 1.211945 19 8 0 -4.038914 -3.778069 -1.267548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419183 0.000000 3 C 2.437229 1.393265 0.000000 4 C 2.793979 2.413684 1.402279 0.000000 5 C 2.413664 2.794164 2.429021 1.395883 0.000000 6 C 1.393335 2.437446 2.818051 2.428997 1.402299 7 C 1.490581 2.460062 3.757319 4.281110 3.815905 8 C 2.459821 1.490430 2.552011 3.815906 4.281124 9 H 3.427677 2.158877 1.088429 2.164804 3.414490 10 H 3.883389 3.399268 2.158668 1.089419 2.157598 11 H 3.399297 3.883588 3.415013 2.157637 1.089432 12 H 2.159045 3.427914 3.906482 3.414477 2.164817 13 H 2.160731 3.232904 4.447076 4.827665 4.197407 14 H 3.236100 2.163206 2.882809 4.201316 4.832048 15 H 3.213347 2.159251 2.896726 4.207161 4.824051 16 H 2.161018 3.216620 4.434874 4.827037 4.209256 17 S 2.604645 2.604772 3.969662 4.968945 4.968915 18 O 3.529957 3.529061 4.805907 5.806023 5.806515 19 O 3.558575 3.558917 4.848677 5.857978 5.857871 6 7 8 9 10 6 C 0.000000 7 C 2.551957 0.000000 8 C 3.757258 2.698530 0.000000 9 H 3.906471 4.618790 2.802551 0.000000 10 H 3.414972 5.370264 4.704749 2.486931 0.000000 11 H 2.158706 4.704740 5.370290 4.312337 2.484782 12 H 1.088440 2.802459 4.618721 4.994895 4.312306 13 H 2.879705 1.109782 3.497242 5.337732 5.899168 14 H 4.451147 3.498939 1.109344 2.854415 4.971139 15 H 4.431465 3.464974 1.110407 2.885727 4.983661 16 H 2.897845 1.110076 3.467228 5.319910 5.898403 17 S 3.969508 1.779434 1.779666 4.477643 5.993469 18 O 4.807044 2.640623 2.639323 5.233541 6.800631 19 O 4.848330 2.638300 2.638099 5.273524 6.856485 11 12 13 14 15 11 H 0.000000 12 H 2.486957 0.000000 13 H 4.967334 2.852378 0.000000 14 H 5.903727 5.341727 4.078338 0.000000 15 H 5.895307 5.316296 4.398475 1.750380 0.000000 16 H 4.985421 2.885416 1.750450 4.401025 3.995223 17 S 5.993421 4.477406 2.429174 2.428570 2.426905 18 O 6.801324 5.235282 2.711596 2.709269 3.428127 19 O 6.856363 5.273073 3.407115 3.404185 2.699103 16 17 18 19 16 H 0.000000 17 S 2.427129 0.000000 18 O 3.428424 1.445941 0.000000 19 O 2.700556 1.446724 2.491063 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 0.698647 0.709497 -0.012981 2 6 0 0.698474 -0.709686 -0.012601 3 6 0 1.903415 -1.409111 -0.002087 4 6 0 3.112042 -0.698124 0.008058 5 6 0 3.112191 0.697759 0.008016 6 6 0 1.903655 1.408940 -0.002219 7 6 0 -0.647525 1.349461 -0.022903 8 6 0 -0.647793 -1.349069 -0.024359 9 1 0 1.908538 -2.497528 -0.001829 10 1 0 4.055578 -1.242649 0.016128 11 1 0 4.055827 1.242133 0.016316 12 1 0 1.908964 2.497367 -0.001591 13 1 0 -0.778069 2.037721 0.837836 14 1 0 -0.782708 -2.040611 0.832502 15 1 0 -0.781670 -1.995403 -0.917294 16 1 0 -0.783409 1.999816 -0.912195 17 16 0 -1.807552 0.000448 0.006833 18 8 0 -2.512355 -0.001589 1.269368 19 8 0 -2.572751 0.000837 -1.220961 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274666 0.6758906 0.6000578 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 340.9595627501 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000128 0.000269 0.000010 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) = -0.101629559720 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9971 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 -0.000009772 0.000074379 0.000003465 2 6 -0.000046968 0.000058630 0.000050978 3 6 0.000008396 -0.000045117 -0.000027351 4 6 -0.000060575 0.000019860 -0.000006984 5 6 0.000044925 -0.000001507 0.000000379 6 6 0.000051330 -0.000072179 -0.000045753 7 6 -0.000061228 0.000008461 0.000187058 8 6 -0.000039927 -0.000086450 -0.000340307 9 1 0.000002000 0.000010411 0.000012600 10 1 0.000010231 -0.000005537 0.000006066 11 1 -0.000003461 -0.000013596 -0.000002217 12 1 0.000014926 0.000001554 -0.000013111 13 1 0.000019420 -0.000090133 0.000027611 14 1 0.000011272 0.000132248 0.000167880 15 1 0.000088972 -0.000057516 0.000129016 16 1 -0.000020753 0.000035721 0.000038627 17 16 0.000137309 0.000198381 -0.000509171 18 8 -0.000098802 -0.000171441 0.000213448 19 8 -0.000047295 0.000003831 0.000107766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509171 RMS 0.000110795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262064 RMS 0.000052594 Search for a local minimum. Step number 43 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 36 37 38 39 40 41 42 43 DE= -3.25D-06 DEPred=-1.84D-06 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 5.0454D+00 6.8479D-02 Trust test= 1.77D+00 RLast= 2.28D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 ITU= -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 1 ITU= 0 1 0 Eigenvalues --- 0.00295 0.00695 0.01694 0.01845 0.02084 Eigenvalues --- 0.02118 0.02132 0.02187 0.02222 0.02241 Eigenvalues --- 0.03645 0.04803 0.06026 0.07328 0.07509 Eigenvalues --- 0.07818 0.08605 0.09838 0.10637 0.13675 Eigenvalues --- 0.15709 0.15767 0.16006 0.16026 0.16668 Eigenvalues --- 0.17774 0.21318 0.22003 0.22288 0.23400 Eigenvalues --- 0.24297 0.29792 0.33501 0.33661 0.33733 Eigenvalues --- 0.33881 0.34952 0.35381 0.36156 0.36930 Eigenvalues --- 0.37875 0.38505 0.41344 0.42951 0.45578 Eigenvalues --- 0.46467 0.48713 0.50195 0.59120 0.69035 Eigenvalues --- 0.71412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-7.53102523D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.28416 -2.96168 0.47990 0.25765 -0.06003 Iteration 1 RMS(Cart)= 0.00597308 RMS(Int)= 0.00001880 Iteration 2 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68187 -0.00002 0.00010 -0.00018 -0.00008 2.68178 R2 2.63302 -0.00010 -0.00006 -0.00004 -0.00010 2.63292 R3 2.81679 0.00002 0.00038 -0.00009 0.00029 2.81708 R4 2.63289 -0.00002 0.00014 -0.00002 0.00012 2.63301 R5 2.81651 0.00003 -0.00005 -0.00004 -0.00009 2.81641 R6 2.64992 0.00000 0.00000 0.00016 0.00016 2.65008 R7 2.05683 0.00000 -0.00008 0.00002 -0.00006 2.05677 R8 2.63784 -0.00005 0.00014 -0.00017 -0.00003 2.63781 R9 2.05870 0.00000 0.00003 0.00002 0.00005 2.05875 R10 2.64996 -0.00001 0.00030 -0.00007 0.00023 2.65019 R11 2.05873 -0.00001 0.00005 0.00000 0.00005 2.05878 R12 2.05685 -0.00002 0.00010 -0.00006 0.00004 2.05689 R13 2.09718 0.00002 0.00010 0.00000 0.00011 2.09729 R14 2.09774 -0.00002 -0.00045 0.00024 -0.00021 2.09753 R15 3.36264 0.00001 0.00041 -0.00066 -0.00026 3.36239 R16 2.09636 0.00011 -0.00114 0.00034 -0.00080 2.09556 R17 2.09836 -0.00006 0.00093 -0.00029 0.00064 2.09900 R18 3.36308 0.00004 0.00038 -0.00005 0.00033 3.36341 R19 2.73243 0.00026 0.00015 0.00002 0.00017 2.73260 R20 2.73391 -0.00009 0.00016 0.00015 0.00031 2.73422 A1 2.09682 -0.00001 0.00004 0.00002 0.00006 2.09688 A2 2.01444 0.00001 -0.00003 -0.00003 -0.00007 2.01437 A3 2.17193 0.00000 -0.00001 0.00001 0.00000 2.17193 A4 2.09659 0.00001 0.00007 -0.00005 0.00002 2.09661 A5 2.01429 0.00002 0.00038 -0.00005 0.00032 2.01462 A6 2.17230 -0.00003 -0.00045 0.00009 -0.00035 2.17195 A7 2.08395 -0.00001 -0.00007 0.00002 -0.00005 2.08390 A8 2.10142 0.00002 0.00002 -0.00001 0.00002 2.10144 A9 2.09781 -0.00001 0.00005 -0.00002 0.00003 2.09785 A10 2.10263 -0.00001 0.00003 -0.00003 -0.00001 2.10262 A11 2.08646 0.00000 -0.00004 0.00008 0.00004 2.08650 A12 2.09409 0.00002 0.00002 -0.00005 -0.00003 2.09406 A13 2.10257 0.00000 0.00002 -0.00003 -0.00001 2.10256 A14 2.09414 0.00001 0.00001 0.00001 0.00002 2.09416 A15 2.08648 -0.00001 -0.00003 0.00002 -0.00001 2.08647 A16 2.08381 0.00002 -0.00009 0.00007 -0.00002 2.08379 A17 2.10158 -0.00001 0.00036 -0.00006 0.00030 2.10188 A18 2.09779 -0.00001 -0.00028 -0.00001 -0.00029 2.09751 A19 1.94694 0.00008 -0.00114 0.00010 -0.00103 1.94591 A20 1.94703 -0.00004 0.00049 -0.00020 0.00029 1.94732 A21 1.83708 -0.00002 -0.00010 0.00014 0.00002 1.83711 A22 1.81687 -0.00001 0.00064 -0.00024 0.00040 1.81727 A23 1.96115 -0.00005 -0.00010 0.00020 0.00011 1.96126 A24 1.95815 0.00003 0.00020 -0.00001 0.00019 1.95834 A25 1.95108 -0.00012 0.00024 -0.00025 0.00000 1.95108 A26 1.94438 0.00008 -0.00043 0.00036 -0.00007 1.94431 A27 1.83713 -0.00003 -0.00016 -0.00001 -0.00018 1.83695 A28 1.81689 -0.00001 0.00059 -0.00004 0.00054 1.81743 A29 1.96050 0.00007 0.00076 -0.00032 0.00045 1.96095 A30 1.95725 0.00001 -0.00102 0.00026 -0.00075 1.95650 A31 1.72111 0.00002 0.00025 0.00005 0.00028 1.72139 A32 1.91073 -0.00014 -0.00012 0.00001 -0.00011 1.91062 A33 1.90755 -0.00003 -0.00051 0.00014 -0.00037 1.90718 A34 1.90910 0.00008 0.00074 -0.00024 0.00051 1.90960 A35 2.07512 0.00001 0.00030 -0.00022 0.00007 2.07519 A36 3.62866 -0.00001 -0.00027 0.00018 -0.00009 3.62857 A37 1.98959 0.00006 -0.00079 0.00042 -0.00037 1.98922 D1 -0.00052 0.00001 -0.00056 -0.00011 -0.00067 -0.00119 D2 3.14137 0.00000 -0.00059 -0.00034 -0.00093 3.14044 D3 -3.14027 0.00002 -0.00001 -0.00036 -0.00037 -3.14064 D4 0.00162 0.00000 -0.00003 -0.00060 -0.00063 0.00099 D5 0.00077 -0.00001 0.00010 0.00010 0.00020 0.00097 D6 -3.14066 -0.00001 -0.00002 0.00020 0.00018 -3.14049 D7 3.14034 -0.00001 -0.00051 0.00038 -0.00012 3.14022 D8 -0.00109 -0.00001 -0.00063 0.00049 -0.00015 -0.00124 D9 2.15352 -0.00006 -0.00618 -0.00092 -0.00710 2.14642 D10 -2.10591 -0.00003 -0.00579 -0.00128 -0.00707 -2.11298 D11 0.02200 -0.00003 -0.00534 -0.00131 -0.00666 0.01534 D12 -0.98613 -0.00005 -0.00560 -0.00119 -0.00679 -0.99293 D13 1.03762 -0.00003 -0.00521 -0.00155 -0.00676 1.03086 D14 -3.11765 -0.00003 -0.00476 -0.00159 -0.00635 -3.12400 D15 -0.00002 -0.00001 0.00038 0.00011 0.00049 0.00048 D16 -3.14151 -0.00002 0.00065 0.00003 0.00068 -3.14082 D17 3.14126 0.00001 0.00041 0.00037 0.00078 -3.14115 D18 -0.00024 0.00000 0.00068 0.00029 0.00097 0.00073 D19 -2.15749 0.00004 0.00442 0.00273 0.00715 -2.15033 D20 2.10099 0.00007 0.00382 0.00271 0.00652 2.10751 D21 -0.02437 0.00004 0.00539 0.00219 0.00758 -0.01678 D22 0.98441 0.00002 0.00440 0.00248 0.00688 0.99130 D23 -1.04030 0.00005 0.00379 0.00246 0.00625 -1.03405 D24 3.11753 0.00002 0.00536 0.00195 0.00731 3.12485 D25 0.00029 0.00000 0.00025 -0.00011 0.00014 0.00043 D26 -3.14142 0.00000 0.00066 -0.00014 0.00051 -3.14091 D27 -3.14140 0.00001 -0.00002 -0.00003 -0.00005 -3.14145 D28 0.00007 0.00000 0.00039 -0.00007 0.00032 0.00039 D29 -0.00004 0.00000 -0.00071 0.00010 -0.00061 -0.00065 D30 3.14119 0.00000 -0.00101 0.00010 -0.00090 3.14029 D31 -3.14151 0.00001 -0.00112 0.00014 -0.00098 3.14069 D32 -0.00028 0.00001 -0.00142 0.00014 -0.00128 -0.00156 D33 -0.00050 0.00000 0.00053 -0.00010 0.00043 -0.00006 D34 3.14094 0.00000 0.00066 -0.00020 0.00046 3.14139 D35 3.14146 0.00000 0.00082 -0.00010 0.00072 -3.14100 D36 -0.00029 0.00000 0.00095 -0.00020 0.00075 0.00046 D37 -0.03172 0.00005 0.00743 0.00228 0.00971 -0.02201 D38 1.96110 0.00011 0.00832 0.00204 0.01036 1.97146 D39 -2.02131 -0.00001 0.00821 0.00187 0.01008 -2.01123 D40 -2.15402 -0.00001 0.00895 0.00195 0.01090 -2.14312 D41 -0.16120 0.00004 0.00984 0.00171 0.01155 -0.14965 D42 2.13957 -0.00007 0.00973 0.00153 0.01127 2.15084 D43 2.08896 0.00001 0.00807 0.00212 0.01019 2.09916 D44 -2.20140 0.00006 0.00896 0.00189 0.01084 -2.19056 D45 0.09937 -0.00006 0.00886 0.00171 0.01056 0.10994 D46 0.03252 -0.00005 -0.00745 -0.00258 -0.01002 0.02250 D47 -1.96158 0.00007 -0.00766 -0.00254 -0.01019 -1.97177 D48 2.15954 -0.00018 -0.00681 -0.00307 -0.00989 2.14966 D49 0.16544 -0.00006 -0.00703 -0.00303 -0.01006 0.15539 D50 -2.08445 -0.00014 -0.00624 -0.00316 -0.00940 -2.09385 D51 2.20464 -0.00002 -0.00646 -0.00311 -0.00957 2.19507 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.022089 0.001800 NO RMS Displacement 0.005973 0.001200 NO Predicted change in Energy=-1.384175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591843 -0.516458 0.045071 2 6 0 -3.179100 -0.531508 -0.088668 3 6 0 -2.467918 0.665874 -0.131750 4 6 0 -3.160822 1.881733 -0.041257 5 6 0 -4.550298 1.896449 0.091377 6 6 0 -5.273200 0.695504 0.135246 7 6 0 -5.245373 -1.855818 0.081144 8 6 0 -2.558778 -1.883937 -0.174512 9 1 0 -1.384441 0.659593 -0.234938 10 1 0 -2.607232 2.819425 -0.075331 11 1 0 -5.080497 2.845549 0.162234 12 1 0 -6.356575 0.712468 0.238963 13 1 0 -5.844650 -1.991087 1.005433 14 1 0 -1.796471 -2.038061 0.615958 15 1 0 -1.995419 -2.011961 -1.123189 16 1 0 -5.983516 -1.972003 -0.739627 17 16 0 -3.914000 -3.029921 -0.040653 18 8 0 -3.802711 -3.762947 1.200834 19 8 0 -4.039310 -3.767276 -1.279237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419139 0.000000 3 C 2.437259 1.393327 0.000000 4 C 2.794028 2.413776 1.402362 0.000000 5 C 2.413708 2.794203 2.429076 1.395870 0.000000 6 C 1.393280 2.437406 2.818115 2.429081 1.402419 7 C 1.490734 2.460105 3.757461 4.281311 3.816116 8 C 2.459994 1.490381 2.551788 3.815821 4.281141 9 H 3.427671 2.158915 1.088397 2.164871 3.414520 10 H 3.883464 3.399406 2.158790 1.089445 2.157588 11 H 3.399353 3.883655 3.415110 2.157661 1.089460 12 H 2.159197 3.427997 3.906565 3.414460 2.164769 13 H 2.160174 3.229951 4.444654 4.826720 4.198068 14 H 3.233465 2.162837 2.884645 4.202163 4.831058 15 H 3.216020 2.159416 2.894306 4.205900 4.824754 16 H 2.161277 3.219243 4.437043 4.827692 4.208278 17 S 2.604672 2.604698 3.969679 4.969067 4.969046 18 O 3.535281 3.534672 4.813721 5.815258 5.815371 19 O 3.553436 3.553535 4.841366 5.849414 5.849570 6 7 8 9 10 6 C 0.000000 7 C 2.552047 0.000000 8 C 3.757333 2.698878 0.000000 9 H 3.906503 4.618873 2.802189 0.000000 10 H 3.415080 5.370491 4.704658 2.487080 0.000000 11 H 2.158833 4.704957 5.370336 4.312421 2.484785 12 H 1.088460 2.802815 4.619041 4.994946 4.312264 13 H 2.881241 1.109838 3.492951 5.334611 5.898300 14 H 4.448719 3.494876 1.108922 2.858519 4.972966 15 H 4.433720 3.469438 1.110744 2.880882 4.981427 16 H 2.895781 1.109964 3.472167 5.322734 5.899015 17 S 3.969528 1.779298 1.779838 4.477603 5.993638 18 O 4.814104 2.640477 2.640005 5.241024 6.810682 19 O 4.841451 2.637972 2.638059 5.266503 6.847253 11 12 13 14 15 11 H 0.000000 12 H 2.486825 0.000000 13 H 4.968698 2.856353 0.000000 14 H 5.902571 5.338734 4.067142 0.000000 15 H 5.896221 5.319554 4.398642 1.750684 0.000000 16 H 4.983735 2.881527 1.750681 4.401514 4.006699 17 S 5.993582 4.477704 2.429173 2.428755 2.426743 18 O 6.810554 5.241827 2.710569 2.709670 3.425397 19 O 6.847727 5.267139 3.410839 3.407679 2.698699 16 17 18 19 16 H 0.000000 17 S 2.427066 0.000000 18 O 3.424731 1.446030 0.000000 19 O 2.700763 1.446889 2.491336 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 0.698652 0.709523 -0.009608 2 6 0 0.698468 -0.709616 -0.008704 3 6 0 1.903465 -1.409107 -0.001315 4 6 0 3.112172 -0.698055 0.005778 5 6 0 3.112281 0.697815 0.005984 6 6 0 1.903594 1.409008 -0.001681 7 6 0 -0.647716 1.349472 -0.016486 8 6 0 -0.647582 -1.349405 -0.016096 9 1 0 1.908576 -2.497492 -0.001314 10 1 0 4.055784 -1.242536 0.010913 11 1 0 4.055928 1.242248 0.012750 12 1 0 1.909173 2.497454 -0.001298 13 1 0 -0.777803 2.032286 0.848722 14 1 0 -0.782261 -2.034852 0.845143 15 1 0 -0.781491 -2.001535 -0.905224 16 1 0 -0.783419 2.005162 -0.901741 17 16 0 -1.807571 0.000335 0.005139 18 8 0 -2.522765 -0.000337 1.261920 19 8 0 -2.562654 -0.000151 -1.229096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272353 0.6758599 0.6000280 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 340.9540731272 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000199 0.000514 -0.000010 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) = -0.101635484414 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9971 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 -0.000048657 -0.000017042 0.000018843 2 6 0.000051224 0.000172472 0.000104350 3 6 -0.000087881 -0.000017973 -0.000031421 4 6 -0.000041539 -0.000028769 -0.000033609 5 6 0.000020405 -0.000072647 0.000022440 6 6 0.000077594 0.000053464 -0.000048219 7 6 -0.000001484 0.000185659 0.000248910 8 6 -0.000214715 -0.000166994 -0.000664225 9 1 0.000011280 0.000012499 0.000022935 10 1 0.000010908 -0.000024243 0.000028627 11 1 0.000000476 -0.000032343 -0.000028922 12 1 0.000028788 -0.000024103 -0.000013788 13 1 -0.000007663 -0.000146161 -0.000000543 14 1 0.000135643 0.000090328 0.000278792 15 1 0.000047929 -0.000032245 0.000268563 16 1 -0.000039384 0.000033554 0.000013753 17 16 0.000119769 0.000072399 -0.000602865 18 8 -0.000059898 -0.000094523 0.000151948 19 8 -0.000002793 0.000036668 0.000264433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664225 RMS 0.000156035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279421 RMS 0.000063883 Search for a local minimum. Step number 44 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 36 37 38 39 40 41 42 43 44 DE= -5.92D-06 DEPred=-1.38D-06 R= 4.28D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 5.0454D+00 1.4012D-01 Trust test= 4.28D+00 RLast= 4.67D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 0 ITU= 1 0 1 0 Eigenvalues --- 0.00145 0.00627 0.01715 0.01832 0.02085 Eigenvalues --- 0.02120 0.02135 0.02187 0.02233 0.02251 Eigenvalues --- 0.03771 0.04838 0.05831 0.07214 0.07478 Eigenvalues --- 0.07931 0.08634 0.09818 0.10541 0.11861 Eigenvalues --- 0.15375 0.15800 0.15941 0.16006 0.16109 Eigenvalues --- 0.18012 0.21471 0.22005 0.22303 0.23479 Eigenvalues --- 0.24421 0.29810 0.33557 0.33656 0.33688 Eigenvalues --- 0.33877 0.34787 0.35374 0.36296 0.36986 Eigenvalues --- 0.37886 0.40229 0.41986 0.42915 0.45819 Eigenvalues --- 0.46486 0.48220 0.50128 0.60825 0.66366 Eigenvalues --- 0.76075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-9.71969000D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.65235 -4.28880 0.74852 1.28685 -0.39893 Iteration 1 RMS(Cart)= 0.01077016 RMS(Int)= 0.00005904 Iteration 2 RMS(Cart)= 0.00007351 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68178 -0.00001 -0.00016 0.00026 0.00011 2.68189 R2 2.63292 -0.00009 -0.00031 0.00004 -0.00027 2.63265 R3 2.81708 -0.00004 0.00001 -0.00004 -0.00002 2.81705 R4 2.63301 -0.00008 -0.00025 0.00012 -0.00013 2.63288 R5 2.81641 0.00007 -0.00001 0.00026 0.00025 2.81666 R6 2.65008 -0.00007 0.00015 -0.00010 0.00005 2.65013 R7 2.05677 0.00001 -0.00008 0.00008 -0.00001 2.05676 R8 2.63781 -0.00007 -0.00048 0.00034 -0.00014 2.63767 R9 2.05875 -0.00002 -0.00001 0.00000 -0.00001 2.05874 R10 2.65019 -0.00010 0.00016 -0.00010 0.00006 2.65025 R11 2.05878 -0.00003 -0.00006 0.00002 -0.00004 2.05874 R12 2.05689 -0.00003 -0.00004 -0.00001 -0.00005 2.05684 R13 2.09729 0.00002 0.00027 -0.00016 0.00011 2.09740 R14 2.09753 0.00001 -0.00026 0.00014 -0.00012 2.09741 R15 3.36239 0.00006 -0.00044 0.00058 0.00013 3.36252 R16 2.09556 0.00028 0.00039 0.00032 0.00071 2.09627 R17 2.09900 -0.00020 -0.00044 -0.00020 -0.00064 2.09836 R18 3.36341 -0.00003 0.00050 -0.00041 0.00008 3.36349 R19 2.73260 0.00017 0.00068 -0.00018 0.00050 2.73310 R20 2.73422 -0.00024 0.00006 -0.00045 -0.00039 2.73384 A1 2.09688 -0.00002 -0.00001 -0.00007 -0.00008 2.09680 A2 2.01437 0.00003 -0.00011 0.00019 0.00005 2.01442 A3 2.17193 0.00000 0.00013 -0.00011 0.00004 2.17197 A4 2.09661 0.00000 0.00003 0.00005 0.00009 2.09670 A5 2.01462 -0.00002 0.00024 -0.00007 0.00014 2.01476 A6 2.17195 0.00002 -0.00027 0.00002 -0.00023 2.17173 A7 2.08390 0.00000 -0.00002 -0.00002 -0.00005 2.08386 A8 2.10144 0.00001 0.00013 0.00005 0.00018 2.10161 A9 2.09785 -0.00001 -0.00011 -0.00003 -0.00013 2.09772 A10 2.10262 0.00000 0.00000 -0.00004 -0.00004 2.10259 A11 2.08650 -0.00002 -0.00012 -0.00007 -0.00019 2.08631 A12 2.09406 0.00002 0.00013 0.00010 0.00023 2.09429 A13 2.10256 0.00001 -0.00003 0.00006 0.00003 2.10259 A14 2.09416 0.00001 0.00015 0.00001 0.00016 2.09432 A15 2.08647 -0.00002 -0.00013 -0.00007 -0.00020 2.08627 A16 2.08379 0.00002 0.00003 0.00002 0.00005 2.08384 A17 2.10188 -0.00003 0.00026 -0.00025 0.00002 2.10190 A18 2.09751 0.00002 -0.00029 0.00022 -0.00007 2.09744 A19 1.94591 0.00010 0.00069 0.00004 0.00074 1.94664 A20 1.94732 -0.00003 -0.00056 0.00030 -0.00024 1.94708 A21 1.83711 -0.00001 0.00036 -0.00030 0.00001 1.83712 A22 1.81727 -0.00001 0.00047 -0.00018 0.00029 1.81756 A23 1.96126 -0.00007 -0.00167 0.00029 -0.00136 1.95990 A24 1.95834 0.00002 0.00067 -0.00012 0.00056 1.95890 A25 1.95108 -0.00013 -0.00228 -0.00029 -0.00255 1.94853 A26 1.94431 0.00008 0.00158 0.00014 0.00174 1.94604 A27 1.83695 0.00000 -0.00005 -0.00001 -0.00011 1.83683 A28 1.81743 -0.00003 0.00009 0.00000 0.00009 1.81752 A29 1.96095 0.00005 0.00011 -0.00040 -0.00028 1.96067 A30 1.95650 0.00003 0.00055 0.00056 0.00112 1.95762 A31 1.72139 0.00000 0.00005 0.00024 0.00024 1.72163 A32 1.91062 -0.00012 -0.00097 -0.00013 -0.00109 1.90953 A33 1.90718 0.00005 0.00015 0.00006 0.00023 1.90740 A34 1.90960 0.00006 0.00052 -0.00034 0.00019 1.90980 A35 2.07519 -0.00002 -0.00032 0.00001 -0.00032 2.07487 A36 3.62857 0.00005 0.00020 0.00030 0.00047 3.62903 A37 1.98922 0.00006 0.00077 0.00036 0.00113 1.99035 D1 -0.00119 0.00002 0.00148 -0.00064 0.00084 -0.00035 D2 3.14044 0.00001 0.00149 -0.00068 0.00081 3.14125 D3 -3.14064 0.00003 -0.00001 -0.00047 -0.00049 -3.14112 D4 0.00099 0.00002 0.00000 -0.00052 -0.00051 0.00047 D5 0.00097 -0.00001 -0.00150 0.00064 -0.00085 0.00012 D6 -3.14049 -0.00001 -0.00175 0.00069 -0.00106 -3.14155 D7 3.14022 -0.00001 0.00013 0.00046 0.00060 3.14081 D8 -0.00124 -0.00002 -0.00012 0.00051 0.00039 -0.00085 D9 2.14642 -0.00007 -0.01287 -0.00041 -0.01329 2.13313 D10 -2.11298 -0.00004 -0.01220 -0.00042 -0.01262 -2.12559 D11 0.01534 -0.00003 -0.01147 -0.00059 -0.01206 0.00329 D12 -0.99293 -0.00006 -0.01443 -0.00023 -0.01467 -1.00760 D13 1.03086 -0.00003 -0.01376 -0.00025 -0.01400 1.01686 D14 -3.12400 -0.00003 -0.01303 -0.00042 -0.01345 -3.13745 D15 0.00048 -0.00002 -0.00055 0.00023 -0.00032 0.00015 D16 -3.14082 -0.00002 -0.00079 0.00039 -0.00040 -3.14123 D17 -3.14115 -0.00001 -0.00057 0.00028 -0.00029 -3.14144 D18 0.00073 -0.00001 -0.00081 0.00044 -0.00037 0.00036 D19 -2.15033 0.00003 0.01267 0.00200 0.01468 -2.13566 D20 2.10751 0.00009 0.01299 0.00209 0.01507 2.12258 D21 -0.01678 0.00001 0.01146 0.00134 0.01280 -0.00398 D22 0.99130 0.00002 0.01269 0.00196 0.01465 1.00594 D23 -1.03405 0.00008 0.01300 0.00204 0.01504 -1.01901 D24 3.12485 0.00000 0.01148 0.00129 0.01277 3.13762 D25 0.00043 0.00000 -0.00032 0.00016 -0.00016 0.00027 D26 -3.14091 -0.00001 -0.00011 -0.00009 -0.00020 -3.14111 D27 -3.14145 0.00001 -0.00009 0.00000 -0.00008 -3.14154 D28 0.00039 0.00000 0.00013 -0.00025 -0.00012 0.00027 D29 -0.00065 0.00001 0.00030 -0.00015 0.00014 -0.00050 D30 3.14029 0.00001 0.00028 0.00018 0.00046 3.14075 D31 3.14069 0.00002 0.00008 0.00010 0.00018 3.14087 D32 -0.00156 0.00002 0.00006 0.00043 0.00049 -0.00106 D33 -0.00006 -0.00001 0.00062 -0.00025 0.00037 0.00031 D34 3.14139 0.00000 0.00088 -0.00030 0.00058 -3.14121 D35 -3.14100 -0.00001 0.00064 -0.00058 0.00006 -3.14095 D36 0.00046 -0.00001 0.00089 -0.00063 0.00026 0.00072 D37 -0.02201 0.00003 0.01589 0.00121 0.01709 -0.00492 D38 1.97146 0.00006 0.01617 0.00090 0.01706 1.98853 D39 -2.01123 -0.00003 0.01511 0.00085 0.01597 -1.99527 D40 -2.14312 -0.00004 0.01577 0.00119 0.01696 -2.12616 D41 -0.14965 -0.00002 0.01606 0.00088 0.01693 -0.13271 D42 2.15084 -0.00010 0.01500 0.00083 0.01584 2.16668 D43 2.09916 0.00001 0.01583 0.00131 0.01713 2.11629 D44 -2.19056 0.00003 0.01611 0.00100 0.01710 -2.17346 D45 0.10994 -0.00005 0.01505 0.00095 0.01600 0.12594 D46 0.02250 -0.00003 -0.01589 -0.00146 -0.01735 0.00515 D47 -1.97177 0.00009 -0.01501 -0.00131 -0.01631 -1.98808 D48 2.14966 -0.00016 -0.01865 -0.00205 -0.02071 2.12895 D49 0.15539 -0.00004 -0.01777 -0.00190 -0.01967 0.13572 D50 -2.09385 -0.00014 -0.01809 -0.00194 -0.02003 -2.11387 D51 2.19507 -0.00003 -0.01722 -0.00179 -0.01899 2.17608 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.038821 0.001800 NO RMS Displacement 0.010770 0.001200 NO Predicted change in Energy=-2.548382D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591575 -0.516485 0.048789 2 6 0 -3.178852 -0.531486 -0.085771 3 6 0 -2.468052 0.665874 -0.133316 4 6 0 -3.161335 1.881844 -0.046872 5 6 0 -4.550718 1.896530 0.085976 6 6 0 -5.273231 0.695484 0.134293 7 6 0 -5.244725 -1.855895 0.089112 8 6 0 -2.557853 -1.884009 -0.167445 9 1 0 -1.384605 0.659722 -0.236770 10 1 0 -2.607867 2.819477 -0.084266 11 1 0 -5.081420 2.845583 0.153252 12 1 0 -6.356615 0.712545 0.237621 13 1 0 -5.832618 -1.994607 1.020248 14 1 0 -1.805949 -2.038006 0.633473 15 1 0 -1.981896 -2.011240 -1.108233 16 1 0 -5.992532 -1.969612 -0.723130 17 16 0 -3.914871 -3.029810 -0.050742 18 8 0 -3.805519 -3.781054 1.180291 19 8 0 -4.041922 -3.749236 -1.299413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419196 0.000000 3 C 2.437311 1.393258 0.000000 4 C 2.794051 2.413707 1.402390 0.000000 5 C 2.413647 2.794060 2.429012 1.395796 0.000000 6 C 1.393138 2.437273 2.818070 2.429069 1.402452 7 C 1.490721 2.460177 3.757487 4.281320 3.816064 8 C 2.460265 1.490513 2.551693 3.815807 4.281146 9 H 3.427778 2.158958 1.088392 2.164813 3.414400 10 H 3.883483 3.399261 2.158693 1.089440 2.157656 11 H 3.399171 3.883489 3.415105 2.157676 1.089437 12 H 2.159059 3.427881 3.906493 3.414382 2.164735 13 H 2.160732 3.225906 4.441753 4.827149 4.202032 14 H 3.227475 2.161430 2.887441 4.202995 4.828466 15 H 3.222331 2.160510 2.890286 4.204006 4.826556 16 H 2.161045 3.223542 4.440228 4.827703 4.204823 17 S 2.604734 2.604722 3.969659 4.969123 4.969087 18 O 3.543387 3.543348 4.825925 5.830036 5.829906 19 O 3.545483 3.545664 4.830119 5.835526 5.835482 6 7 8 9 10 6 C 0.000000 7 C 2.551938 0.000000 8 C 3.757406 2.699239 0.000000 9 H 3.906453 4.618988 2.802121 0.000000 10 H 3.415154 5.370491 4.704487 2.486799 0.000000 11 H 2.158722 4.704751 5.370315 4.312371 2.485067 12 H 1.088434 2.802720 4.619173 4.994869 4.312294 13 H 2.886939 1.109897 3.485244 5.330137 5.898675 14 H 4.443331 3.486355 1.109299 2.865761 4.975275 15 H 4.438818 3.479054 1.110404 2.872323 4.977566 16 H 2.890554 1.109903 3.480392 5.327563 5.899108 17 S 3.969533 1.779367 1.779881 4.477667 5.993625 18 O 4.825731 2.639739 2.640424 5.252558 6.826454 19 O 4.829821 2.638082 2.638728 5.256372 6.832356 11 12 13 14 15 11 H 0.000000 12 H 2.486582 0.000000 13 H 4.974275 2.866313 0.000000 14 H 5.899895 5.332053 4.045434 0.000000 15 H 5.898061 5.326208 4.399859 1.750775 0.000000 16 H 4.978381 2.872206 1.750875 4.401423 4.029297 17 S 5.993555 4.477777 2.428254 2.428864 2.427378 18 O 6.826057 5.252537 2.706684 2.708414 3.419822 19 O 6.832455 5.256212 3.415573 3.415250 2.702016 16 17 18 19 16 H 0.000000 17 S 2.427509 0.000000 18 O 3.418678 1.446294 0.000000 19 O 2.702599 1.446684 2.491151 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 0.698637 0.709601 -0.002278 2 6 0 0.698669 -0.709595 -0.001848 3 6 0 1.903671 -1.408978 -0.000061 4 6 0 3.112345 -0.697780 0.001493 5 6 0 3.112254 0.698016 0.001579 6 6 0 1.903437 1.409092 -0.000495 7 6 0 -0.647801 1.349407 -0.003599 8 6 0 -0.647334 -1.349832 -0.003420 9 1 0 1.909042 -2.497357 -0.000069 10 1 0 4.055921 -1.242337 0.002431 11 1 0 4.055734 1.242730 0.003587 12 1 0 1.908971 2.497512 -0.000774 13 1 0 -0.780252 2.021698 0.869529 14 1 0 -0.780851 -2.023735 0.867540 15 1 0 -0.781060 -2.013977 -0.883208 16 1 0 -0.782065 2.015319 -0.881334 17 16 0 -1.807553 -0.000074 0.001481 18 8 0 -2.539783 0.000213 1.248720 19 8 0 -2.546200 0.000007 -1.242422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272567 0.6758333 0.5999873 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 340.9508586207 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000847 -0.000034 Ang= 0.10 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) = -0.101643737171 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9971 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 0.000006446 -0.000117476 0.000019890 2 6 0.000049676 0.000081701 0.000053679 3 6 -0.000081469 -0.000000123 -0.000019170 4 6 -0.000011408 -0.000018235 -0.000012116 5 6 -0.000007695 -0.000054699 0.000011195 6 6 0.000033003 0.000123925 -0.000015129 7 6 0.000074537 0.000175876 0.000133733 8 6 -0.000240347 -0.000110449 -0.000365865 9 1 0.000012239 0.000000756 0.000008689 10 1 -0.000005126 -0.000010709 0.000020711 11 1 0.000006959 -0.000010850 -0.000023829 12 1 0.000008455 -0.000022930 0.000006004 13 1 -0.000034527 -0.000049128 -0.000022982 14 1 0.000105815 -0.000021195 0.000158709 15 1 0.000009478 0.000000932 0.000177547 16 1 -0.000046377 -0.000007141 0.000010987 17 16 0.000034096 0.000016289 -0.000342630 18 8 0.000029782 0.000027982 0.000040050 19 8 0.000056462 -0.000004529 0.000160526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365865 RMS 0.000097339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189254 RMS 0.000040748 Search for a local minimum. Step number 45 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 37 38 39 40 41 42 43 44 45 DE= -8.25D-06 DEPred=-2.55D-06 R= 3.24D+00 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 5.0454D+00 2.5025D-01 Trust test= 3.24D+00 RLast= 8.34D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 -1 ITU= 0 1 0 1 0 Eigenvalues --- 0.00123 0.00616 0.01708 0.01800 0.02086 Eigenvalues --- 0.02127 0.02139 0.02188 0.02227 0.02250 Eigenvalues --- 0.03692 0.04852 0.05123 0.07049 0.07472 Eigenvalues --- 0.07959 0.08457 0.09219 0.10098 0.11341 Eigenvalues --- 0.15349 0.15854 0.15899 0.16006 0.16119 Eigenvalues --- 0.17986 0.21499 0.22004 0.22300 0.23525 Eigenvalues --- 0.24474 0.29700 0.33548 0.33664 0.33675 Eigenvalues --- 0.33877 0.34751 0.35366 0.36404 0.36931 Eigenvalues --- 0.37896 0.39183 0.40562 0.42939 0.45660 Eigenvalues --- 0.46791 0.48238 0.50530 0.60119 0.65551 Eigenvalues --- 0.73118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.49618225D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.69730 -1.23476 -0.50424 1.69157 -0.64988 Iteration 1 RMS(Cart)= 0.00309694 RMS(Int)= 0.00000707 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 -0.00003 0.00005 -0.00009 -0.00003 2.68186 R2 2.63265 0.00003 -0.00009 0.00014 0.00005 2.63270 R3 2.81705 -0.00007 -0.00025 0.00002 -0.00023 2.81683 R4 2.63288 -0.00005 -0.00009 -0.00005 -0.00014 2.63274 R5 2.81666 0.00003 0.00019 -0.00009 0.00010 2.81677 R6 2.65013 -0.00003 0.00003 -0.00008 -0.00005 2.65008 R7 2.05676 0.00001 0.00006 -0.00003 0.00004 2.05680 R8 2.63767 -0.00004 -0.00004 -0.00006 -0.00011 2.63757 R9 2.05874 -0.00001 0.00000 -0.00004 -0.00004 2.05870 R10 2.65025 -0.00008 -0.00017 0.00004 -0.00014 2.65011 R11 2.05874 -0.00001 -0.00004 0.00001 -0.00003 2.05871 R12 2.05684 -0.00001 -0.00009 0.00007 -0.00002 2.05682 R13 2.09740 0.00001 -0.00002 0.00006 0.00003 2.09743 R14 2.09741 0.00002 0.00023 -0.00010 0.00014 2.09755 R15 3.36252 0.00006 -0.00014 0.00013 -0.00001 3.36251 R16 2.09627 0.00019 0.00108 -0.00004 0.00104 2.09731 R17 2.09836 -0.00015 -0.00091 0.00006 -0.00085 2.09751 R18 3.36349 -0.00013 -0.00021 -0.00022 -0.00043 3.36306 R19 2.73310 0.00002 0.00007 0.00012 0.00019 2.73329 R20 2.73384 -0.00014 -0.00037 0.00001 -0.00037 2.73347 A1 2.09680 -0.00001 -0.00006 -0.00004 -0.00010 2.09669 A2 2.01442 0.00001 0.00007 0.00001 0.00009 2.01450 A3 2.17197 0.00000 0.00000 0.00003 0.00002 2.17199 A4 2.09670 -0.00001 0.00000 0.00001 0.00001 2.09671 A5 2.01476 -0.00003 -0.00022 0.00004 -0.00016 2.01459 A6 2.17173 0.00004 0.00022 -0.00005 0.00016 2.17188 A7 2.08386 0.00001 0.00001 0.00005 0.00006 2.08391 A8 2.10161 -0.00001 0.00008 -0.00004 0.00003 2.10165 A9 2.09772 -0.00001 -0.00009 0.00000 -0.00009 2.09762 A10 2.10259 0.00000 -0.00004 0.00002 -0.00003 2.10256 A11 2.08631 0.00000 -0.00007 0.00004 -0.00003 2.08628 A12 2.09429 0.00000 0.00012 -0.00006 0.00006 2.09435 A13 2.10259 0.00000 0.00002 -0.00003 -0.00001 2.10258 A14 2.09432 0.00000 0.00008 -0.00006 0.00001 2.09434 A15 2.08627 0.00000 -0.00009 0.00009 0.00000 2.08627 A16 2.08384 0.00001 0.00008 0.00000 0.00007 2.08392 A17 2.10190 -0.00003 -0.00027 0.00002 -0.00024 2.10166 A18 2.09744 0.00002 0.00019 -0.00002 0.00017 2.09761 A19 1.94664 0.00002 0.00092 -0.00017 0.00074 1.94739 A20 1.94708 0.00002 -0.00027 0.00028 0.00000 1.94708 A21 1.83712 0.00000 0.00006 -0.00010 -0.00002 1.83710 A22 1.81756 -0.00003 -0.00028 -0.00027 -0.00055 1.81701 A23 1.95990 -0.00001 -0.00053 0.00002 -0.00051 1.95939 A24 1.95890 0.00000 0.00011 0.00025 0.00036 1.95926 A25 1.94853 -0.00003 -0.00132 0.00009 -0.00124 1.94729 A26 1.94604 0.00002 0.00110 0.00001 0.00109 1.94714 A27 1.83683 0.00003 0.00007 0.00001 0.00010 1.83693 A28 1.81752 -0.00002 -0.00032 -0.00015 -0.00047 1.81706 A29 1.96067 -0.00002 -0.00069 -0.00018 -0.00089 1.95979 A30 1.95762 0.00002 0.00118 0.00023 0.00140 1.95903 A31 1.72163 -0.00002 -0.00004 0.00004 0.00002 1.72165 A32 1.90953 -0.00002 -0.00038 -0.00025 -0.00063 1.90890 A33 1.90740 0.00011 0.00044 0.00032 0.00075 1.90815 A34 1.90980 -0.00004 -0.00042 -0.00024 -0.00066 1.90913 A35 2.07487 -0.00004 -0.00029 0.00001 -0.00028 2.07459 A36 3.62903 0.00010 0.00040 0.00035 0.00077 3.62980 A37 1.99035 0.00003 0.00095 0.00025 0.00121 1.99156 D1 -0.00035 0.00001 0.00068 -0.00005 0.00063 0.00028 D2 3.14125 0.00001 0.00073 -0.00006 0.00067 -3.14126 D3 -3.14112 0.00002 -0.00019 0.00000 -0.00019 -3.14131 D4 0.00047 0.00001 -0.00014 -0.00001 -0.00014 0.00033 D5 0.00012 0.00000 -0.00038 0.00005 -0.00033 -0.00022 D6 -3.14155 0.00000 -0.00040 0.00012 -0.00028 3.14136 D7 3.14081 -0.00001 0.00057 -0.00001 0.00056 3.14137 D8 -0.00085 -0.00001 0.00055 0.00007 0.00062 -0.00024 D9 2.13313 -0.00002 -0.00326 -0.00033 -0.00358 2.12955 D10 -2.12559 -0.00003 -0.00319 -0.00060 -0.00379 -2.12938 D11 0.00329 -0.00002 -0.00318 -0.00019 -0.00337 -0.00008 D12 -1.00760 -0.00001 -0.00417 -0.00027 -0.00443 -1.01204 D13 1.01686 -0.00002 -0.00410 -0.00054 -0.00464 1.01221 D14 -3.13745 -0.00001 -0.00409 -0.00014 -0.00422 3.14152 D15 0.00015 -0.00001 -0.00038 0.00008 -0.00030 -0.00014 D16 -3.14123 -0.00001 -0.00055 0.00002 -0.00053 3.14143 D17 -3.14144 0.00000 -0.00044 0.00009 -0.00035 3.14139 D18 0.00036 -0.00001 -0.00060 0.00003 -0.00058 -0.00022 D19 -2.13566 0.00002 0.00493 0.00037 0.00530 -2.13036 D20 2.12258 0.00005 0.00547 0.00049 0.00597 2.12854 D21 -0.00398 0.00000 0.00338 0.00020 0.00358 -0.00040 D22 1.00594 0.00002 0.00499 0.00036 0.00534 1.01129 D23 -1.01901 0.00005 0.00553 0.00048 0.00601 -1.01299 D24 3.13762 -0.00001 0.00343 0.00019 0.00362 3.14124 D25 0.00027 0.00000 -0.00020 -0.00011 -0.00031 -0.00005 D26 -3.14111 -0.00001 -0.00053 0.00004 -0.00049 3.14159 D27 -3.14154 0.00000 -0.00004 -0.00005 -0.00009 3.14156 D28 0.00027 0.00000 -0.00037 0.00010 -0.00027 0.00001 D29 -0.00050 0.00001 0.00050 0.00011 0.00061 0.00011 D30 3.14075 0.00001 0.00090 0.00002 0.00092 -3.14152 D31 3.14087 0.00001 0.00083 -0.00004 0.00079 -3.14153 D32 -0.00106 0.00001 0.00124 -0.00014 0.00110 0.00004 D33 0.00031 -0.00001 -0.00020 -0.00008 -0.00028 0.00003 D34 -3.14121 -0.00001 -0.00018 -0.00015 -0.00034 -3.14155 D35 -3.14095 -0.00001 -0.00060 0.00002 -0.00059 -3.14154 D36 0.00072 -0.00001 -0.00059 -0.00006 -0.00064 0.00007 D37 -0.00492 0.00001 0.00451 0.00027 0.00477 -0.00014 D38 1.98853 -0.00004 0.00390 -0.00006 0.00384 1.99237 D39 -1.99527 -0.00002 0.00355 0.00002 0.00357 -1.99170 D40 -2.12616 0.00000 0.00364 0.00053 0.00417 -2.12199 D41 -0.13271 -0.00006 0.00303 0.00021 0.00324 -0.12948 D42 2.16668 -0.00004 0.00269 0.00028 0.00296 2.16964 D43 2.11629 0.00003 0.00427 0.00069 0.00497 2.12126 D44 -2.17346 -0.00002 0.00366 0.00037 0.00404 -2.16942 D45 0.12594 0.00000 0.00332 0.00044 0.00376 0.12970 D46 0.00515 -0.00001 -0.00457 -0.00027 -0.00485 0.00031 D47 -1.98808 0.00004 -0.00399 0.00006 -0.00393 -1.99202 D48 2.12895 -0.00004 -0.00654 -0.00026 -0.00680 2.12215 D49 0.13572 0.00001 -0.00596 0.00007 -0.00589 0.12983 D50 -2.11387 -0.00007 -0.00662 -0.00042 -0.00705 -2.12092 D51 2.17608 -0.00002 -0.00605 -0.00008 -0.00614 2.16994 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011277 0.001800 NO RMS Displacement 0.003097 0.001200 NO Predicted change in Energy=-3.355612D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591421 -0.516498 0.050030 2 6 0 -3.178773 -0.531433 -0.085132 3 6 0 -2.468160 0.665904 -0.133857 4 6 0 -3.161488 1.881887 -0.048367 5 6 0 -4.550829 1.896576 0.084335 6 6 0 -5.273142 0.695557 0.134189 7 6 0 -5.244483 -1.855786 0.091365 8 6 0 -2.557857 -1.884095 -0.166137 9 1 0 -1.384690 0.659822 -0.237287 10 1 0 -2.608017 2.819474 -0.086230 11 1 0 -5.081688 2.845636 0.150007 12 1 0 -6.356497 0.712417 0.237710 13 1 0 -5.829211 -1.996160 1.024263 14 1 0 -1.809389 -2.038370 0.638696 15 1 0 -1.977215 -2.010944 -1.103559 16 1 0 -5.995462 -1.968545 -0.718180 17 16 0 -3.915193 -3.029643 -0.054181 18 8 0 -3.805674 -3.785180 1.174323 19 8 0 -4.042964 -3.745002 -1.304890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437237 1.393183 0.000000 4 C 2.794036 2.413661 1.402365 0.000000 5 C 2.413659 2.794008 2.428923 1.395741 0.000000 6 C 1.393163 2.437208 2.817916 2.428948 1.402380 7 C 1.490601 2.460126 3.757341 4.281190 3.815944 8 C 2.460169 1.490568 2.551780 3.815869 4.281138 9 H 3.427740 2.158929 1.088413 2.164751 3.414299 10 H 3.883448 3.399167 2.158632 1.089419 2.157626 11 H 3.399162 3.883422 3.415016 2.157622 1.089422 12 H 2.158923 3.427728 3.906327 3.414320 2.164762 13 H 2.161170 3.225059 4.441226 4.827684 4.203703 14 H 3.225263 2.161018 2.888584 4.203408 4.827691 15 H 3.224626 2.160993 2.889094 4.203578 4.827348 16 H 2.160999 3.224869 4.441128 4.827617 4.203588 17 S 2.604619 2.604674 3.969549 4.969027 4.968989 18 O 3.544815 3.544870 4.828294 5.833146 5.833153 19 O 3.543987 3.544243 4.827775 5.832472 5.832261 6 7 8 9 10 6 C 0.000000 7 C 2.551863 0.000000 8 C 3.757335 2.699086 0.000000 9 H 3.906319 4.618906 2.802302 0.000000 10 H 3.415040 5.370340 4.704515 2.486653 0.000000 11 H 2.158645 4.704605 5.370291 4.312259 2.485063 12 H 1.088421 2.802438 4.618943 4.994723 4.312277 13 H 2.889080 1.109915 3.483011 5.329120 5.899120 14 H 4.441448 3.483213 1.109848 2.868441 4.976140 15 H 4.440754 3.482378 1.109953 2.869582 4.976525 16 H 2.888895 1.109976 3.482673 5.329051 5.899090 17 S 3.969461 1.779364 1.779655 4.477624 5.993488 18 O 4.828285 2.639229 2.639698 5.254698 6.829702 19 O 4.827302 2.638618 2.639180 5.254395 6.829095 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.976556 2.869335 0.000000 14 H 5.899176 5.329522 4.038491 0.000000 15 H 5.898775 5.328584 4.400650 1.750535 0.000000 16 H 4.976451 2.869081 1.750573 4.401045 4.036908 17 S 5.993439 4.477519 2.427878 2.428396 2.427900 18 O 6.829726 5.254743 2.705145 2.706177 3.417591 19 O 6.828776 5.253630 3.416734 3.417451 2.704591 16 17 18 19 16 H 0.000000 17 S 2.427827 0.000000 18 O 3.417148 1.446394 0.000000 19 O 2.704122 1.446491 2.490867 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 0.698604 0.709569 0.000063 2 6 0 0.698712 -0.709609 -0.000047 3 6 0 1.903680 -1.408902 0.000090 4 6 0 3.112344 -0.697734 0.000163 5 6 0 3.112236 0.698006 0.000043 6 6 0 1.903461 1.409014 -0.000023 7 6 0 -0.647705 1.349366 0.000275 8 6 0 -0.647413 -1.349719 -0.000381 9 1 0 1.909137 -2.497301 0.000156 10 1 0 4.055876 -1.242327 0.000277 11 1 0 4.055692 1.242736 0.000029 12 1 0 1.908782 2.497422 -0.000157 13 1 0 -0.781408 2.018698 0.875506 14 1 0 -0.780828 -2.019793 0.874241 15 1 0 -0.781001 -2.018247 -0.876293 16 1 0 -0.781375 2.018661 -0.875067 17 16 0 -1.807468 -0.000110 0.000171 18 8 0 -2.543518 -0.000225 1.245275 19 8 0 -2.542595 0.000470 -1.245591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275401 0.6758449 0.5999941 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 340.9548779406 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\Chelo\Product\Min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000188 -0.000001 Ang= -0.02 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) = -0.101645077715 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 0.9971 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 -0.000014848 -0.000046231 0.000009675 2 6 0.000024720 -0.000015077 0.000000351 3 6 -0.000000655 0.000023131 0.000000117 4 6 0.000029585 -0.000001346 -0.000004507 5 6 -0.000038190 -0.000006505 0.000004205 6 6 -0.000007455 0.000042542 0.000004590 7 6 -0.000006619 0.000076447 0.000010723 8 6 -0.000084547 -0.000025608 -0.000002952 9 1 0.000007329 -0.000003912 -0.000003413 10 1 -0.000002976 0.000003511 0.000000644 11 1 0.000002789 0.000001327 -0.000001164 12 1 -0.000003767 -0.000004031 0.000004120 13 1 -0.000016256 0.000009990 -0.000004577 14 1 0.000009636 -0.000024251 0.000009077 15 1 0.000018013 -0.000002501 0.000015304 16 1 -0.000007098 -0.000008938 0.000020178 17 16 0.000022409 -0.000025260 -0.000114959 18 8 0.000030168 0.000017740 0.000029754 19 8 0.000037762 -0.000011026 0.000022834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114959 RMS 0.000027431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073932 RMS 0.000016153 Search for a local minimum. Step number 46 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 37 38 39 40 41 42 43 44 45 46 DE= -1.34D-06 DEPred=-3.36D-07 R= 3.99D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 5.0454D+00 7.4769D-02 Trust test= 3.99D+00 RLast= 2.49D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 0 -1 0 -1 0 1 1 1 1 0 0 1 1 -1 1 0 0 1 ITU= -1 0 1 0 1 0 Eigenvalues --- 0.00132 0.00606 0.01597 0.01785 0.02073 Eigenvalues --- 0.02100 0.02130 0.02186 0.02197 0.02235 Eigenvalues --- 0.03114 0.04346 0.05084 0.06953 0.07489 Eigenvalues --- 0.07896 0.08359 0.09276 0.10034 0.11463 Eigenvalues --- 0.15473 0.15629 0.15943 0.16006 0.16189 Eigenvalues --- 0.18246 0.21401 0.22004 0.22315 0.22882 Eigenvalues --- 0.24339 0.29503 0.33464 0.33663 0.33690 Eigenvalues --- 0.33879 0.34482 0.35238 0.35507 0.36492 Eigenvalues --- 0.37079 0.37870 0.40325 0.42929 0.45598 Eigenvalues --- 0.46219 0.48343 0.50192 0.56146 0.65789 Eigenvalues --- 0.72036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-5.08213939D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45703 -0.59957 0.09169 0.25069 -0.19984 Iteration 1 RMS(Cart)= 0.00023069 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68186 0.00002 -0.00003 0.00006 0.00003 2.68188 R2 2.63270 0.00003 0.00008 -0.00001 0.00006 2.63276 R3 2.81683 -0.00002 -0.00007 -0.00001 -0.00008 2.81675 R4 2.63274 0.00002 -0.00003 0.00007 0.00004 2.63277 R5 2.81677 0.00001 -0.00001 0.00002 0.00002 2.81678 R6 2.65008 0.00001 -0.00004 0.00002 -0.00002 2.65006 R7 2.05680 0.00001 0.00001 0.00001 0.00003 2.05683 R8 2.63757 0.00003 0.00000 0.00008 0.00007 2.63764 R9 2.05870 0.00000 -0.00002 0.00001 0.00000 2.05870 R10 2.65011 -0.00001 -0.00006 -0.00002 -0.00008 2.65004 R11 2.05871 0.00000 0.00000 0.00000 -0.00001 2.05870 R12 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R13 2.09743 0.00000 -0.00001 0.00002 0.00001 2.09745 R14 2.09755 -0.00001 0.00006 -0.00008 -0.00002 2.09753 R15 3.36251 0.00007 0.00000 0.00017 0.00017 3.36268 R16 2.09731 0.00002 0.00023 -0.00004 0.00019 2.09750 R17 2.09751 0.00000 -0.00018 0.00008 -0.00010 2.09740 R18 3.36306 -0.00006 -0.00018 -0.00005 -0.00023 3.36283 R19 2.73329 0.00002 -0.00003 0.00007 0.00004 2.73333 R20 2.73347 -0.00002 -0.00008 -0.00002 -0.00010 2.73337 A1 2.09669 0.00000 -0.00003 0.00001 -0.00001 2.09668 A2 2.01450 0.00000 0.00004 -0.00001 0.00003 2.01453 A3 2.17199 0.00000 -0.00001 -0.00001 -0.00002 2.17197 A4 2.09671 -0.00001 -0.00001 0.00000 -0.00001 2.09670 A5 2.01459 -0.00001 -0.00007 0.00000 -0.00007 2.01453 A6 2.17188 0.00001 0.00008 0.00000 0.00008 2.17196 A7 2.08391 0.00000 0.00003 -0.00003 0.00000 2.08392 A8 2.10165 0.00000 -0.00002 -0.00001 -0.00003 2.10162 A9 2.09762 0.00000 -0.00001 0.00003 0.00002 2.09765 A10 2.10256 0.00000 0.00000 0.00000 0.00000 2.10256 A11 2.08628 0.00000 0.00002 0.00001 0.00003 2.08631 A12 2.09435 -0.00001 -0.00002 -0.00001 -0.00003 2.09432 A13 2.10258 0.00000 -0.00001 0.00001 0.00000 2.10258 A14 2.09434 0.00000 -0.00003 0.00000 -0.00003 2.09431 A15 2.08627 0.00000 0.00004 -0.00001 0.00003 2.08630 A16 2.08392 0.00000 0.00002 0.00000 0.00001 2.08393 A17 2.10166 0.00000 -0.00009 0.00001 -0.00008 2.10158 A18 2.09761 0.00000 0.00008 -0.00001 0.00007 2.09767 A19 1.94739 -0.00001 0.00002 -0.00002 0.00000 1.94739 A20 1.94708 0.00001 0.00015 0.00003 0.00017 1.94726 A21 1.83710 0.00000 -0.00003 0.00000 -0.00003 1.83707 A22 1.81701 -0.00001 -0.00025 -0.00002 -0.00027 1.81674 A23 1.95939 0.00001 0.00008 -0.00005 0.00003 1.95942 A24 1.95926 0.00000 0.00004 0.00006 0.00010 1.95936 A25 1.94729 0.00001 -0.00003 -0.00002 -0.00005 1.94724 A26 1.94714 0.00000 0.00012 0.00004 0.00015 1.94729 A27 1.83693 0.00002 0.00005 0.00004 0.00009 1.83703 A28 1.81706 -0.00001 -0.00015 -0.00006 -0.00022 1.81684 A29 1.95979 -0.00002 -0.00030 -0.00002 -0.00032 1.95947 A30 1.95903 0.00000 0.00031 0.00004 0.00035 1.95938 A31 1.72165 -0.00001 0.00000 -0.00002 -0.00002 1.72162 A32 1.90890 0.00001 -0.00003 -0.00011 -0.00013 1.90876 A33 1.90815 0.00006 0.00022 0.00011 0.00033 1.90848 A34 1.90913 -0.00003 -0.00030 -0.00005 -0.00035 1.90879 A35 2.07459 -0.00001 -0.00003 0.00003 0.00001 2.07460 A36 3.62980 0.00005 0.00022 0.00008 0.00030 3.63010 A37 1.99156 0.00000 0.00022 0.00006 0.00028 1.99184 D1 0.00028 0.00000 -0.00001 -0.00011 -0.00012 0.00016 D2 -3.14126 0.00000 0.00001 -0.00013 -0.00012 -3.14138 D3 -3.14131 0.00000 -0.00004 -0.00011 -0.00014 -3.14146 D4 0.00033 0.00000 -0.00002 -0.00013 -0.00014 0.00019 D5 -0.00022 0.00000 0.00009 0.00005 0.00014 -0.00008 D6 3.14136 0.00000 0.00014 0.00002 0.00016 3.14152 D7 3.14137 0.00000 0.00011 0.00005 0.00017 3.14154 D8 -0.00024 0.00000 0.00017 0.00002 0.00019 -0.00005 D9 2.12955 0.00000 -0.00002 0.00002 0.00000 2.12955 D10 -2.12938 -0.00001 -0.00022 0.00000 -0.00022 -2.12961 D11 -0.00008 0.00000 -0.00011 0.00009 -0.00002 -0.00010 D12 -1.01204 0.00001 -0.00005 0.00002 -0.00003 -1.01207 D13 1.01221 0.00000 -0.00025 0.00000 -0.00025 1.01196 D14 3.14152 0.00000 -0.00014 0.00009 -0.00005 3.14147 D15 -0.00014 0.00000 0.00001 0.00002 0.00003 -0.00011 D16 3.14143 0.00000 -0.00004 0.00010 0.00005 3.14149 D17 3.14139 0.00000 -0.00001 0.00004 0.00003 3.14142 D18 -0.00022 0.00000 -0.00006 0.00012 0.00005 -0.00016 D19 -2.13036 0.00001 0.00048 0.00011 0.00059 -2.12977 D20 2.12854 0.00001 0.00062 0.00018 0.00080 2.12935 D21 -0.00040 0.00000 0.00014 0.00009 0.00023 -0.00017 D22 1.01129 0.00001 0.00050 0.00009 0.00059 1.01188 D23 -1.01299 0.00001 0.00064 0.00016 0.00080 -1.01219 D24 3.14124 0.00000 0.00016 0.00007 0.00023 3.14147 D25 -0.00005 0.00000 -0.00009 0.00012 0.00003 -0.00002 D26 3.14159 0.00000 -0.00012 0.00007 -0.00006 3.14153 D27 3.14156 0.00000 -0.00004 0.00004 0.00001 3.14157 D28 0.00001 0.00000 -0.00007 -0.00001 -0.00008 -0.00007 D29 0.00011 0.00000 0.00017 -0.00017 -0.00001 0.00010 D30 -3.14152 0.00000 0.00023 -0.00015 0.00008 -3.14143 D31 -3.14153 0.00000 0.00020 -0.00012 0.00008 -3.14144 D32 0.00004 0.00000 0.00027 -0.00010 0.00017 0.00021 D33 0.00003 0.00000 -0.00017 0.00009 -0.00008 -0.00005 D34 -3.14155 0.00000 -0.00022 0.00012 -0.00010 3.14153 D35 -3.14154 0.00000 -0.00023 0.00006 -0.00017 3.14148 D36 0.00007 0.00000 -0.00029 0.00010 -0.00019 -0.00012 D37 -0.00014 0.00000 0.00017 -0.00003 0.00014 0.00000 D38 1.99237 -0.00004 -0.00017 -0.00013 -0.00030 1.99207 D39 -1.99170 0.00000 -0.00005 -0.00009 -0.00014 -1.99184 D40 -2.12199 0.00001 0.00012 0.00002 0.00014 -2.12185 D41 -0.12948 -0.00003 -0.00022 -0.00008 -0.00030 -0.12978 D42 2.16964 0.00001 -0.00011 -0.00004 -0.00014 2.16950 D43 2.12126 0.00002 0.00035 0.00004 0.00039 2.12165 D44 -2.16942 -0.00002 0.00001 -0.00006 -0.00005 -2.16947 D45 0.12970 0.00001 0.00013 -0.00002 0.00011 0.12981 D46 0.00031 0.00000 -0.00018 -0.00003 -0.00021 0.00009 D47 -1.99202 0.00001 -0.00005 0.00011 0.00006 -1.99196 D48 2.12215 0.00001 -0.00035 -0.00005 -0.00040 2.12175 D49 0.12983 0.00002 -0.00022 0.00010 -0.00013 0.12970 D50 -2.12092 -0.00002 -0.00054 -0.00012 -0.00066 -2.12158 D51 2.16994 -0.00001 -0.00041 0.00002 -0.00039 2.16956 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-5.334238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,16) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7794 -DE/DX = 0.0001 ! ! R16 R(8,14) 1.1098 -DE/DX = 0.0 ! ! R17 R(8,15) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7797 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1318 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4225 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1327 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4277 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4396 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3995 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4156 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1849 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4678 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5349 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9974 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4687 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5346 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3996 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4162 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1841 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5772 -DE/DX = 0.0 ! ! A20 A(1,7,16) 111.5596 -DE/DX = 0.0 ! ! A21 A(1,7,17) 105.2582 -DE/DX = 0.0 ! ! A22 A(13,7,16) 104.107 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2646 -DE/DX = 0.0 ! ! A24 A(16,7,17) 112.2572 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5714 -DE/DX = 0.0 ! ! A26 A(2,8,15) 111.5628 -DE/DX = 0.0 ! ! A27 A(2,8,17) 105.2486 -DE/DX = 0.0 ! ! A28 A(14,8,15) 104.1097 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2876 -DE/DX = 0.0 ! ! A30 A(15,8,17) 112.244 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.643 -DE/DX = 0.0 ! ! A32 A(7,17,18) 109.3717 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.329 -DE/DX = 0.0001 ! ! A34 A(8,17,18) 109.3854 -DE/DX = 0.0 ! ! A35 A(18,17,19) 118.8654 -DE/DX = 0.0 ! ! A36 L(8,17,19,7,-1) 207.972 -DE/DX = 0.0 ! ! A37 L(8,17,19,7,-2) 114.1077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0158 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9812 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.984 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0123 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9867 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9875 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0135 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0144 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -122.0047 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0046 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9855 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 57.9955 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9956 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0082 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.9909 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 179.9886 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0123 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0607 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 121.9566 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -0.0231 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9424 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -58.0403 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 179.98 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0027 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9996 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9982 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0005 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0061 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.9956 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.9961 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0021 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0015 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 180.0025 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0032 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0042 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -0.0081 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 114.1543 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -114.1159 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.5809 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) -7.4184 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 124.3114 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 121.539 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -124.2986 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 7.4313 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) 0.0175 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -114.1342 -DE/DX = 0.0 ! ! D48 D(14,8,17,7) 121.5902 -DE/DX = 0.0 ! ! D49 D(14,8,17,18) 7.4384 -DE/DX = 0.0 ! ! D50 D(15,8,17,7) -121.5198 -DE/DX = 0.0 ! ! D51 D(15,8,17,18) 124.3285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.591421 -0.516498 0.050030 2 6 0 -3.178773 -0.531433 -0.085132 3 6 0 -2.468160 0.665904 -0.133857 4 6 0 -3.161488 1.881887 -0.048367 5 6 0 -4.550829 1.896576 0.084335 6 6 0 -5.273142 0.695557 0.134189 7 6 0 -5.244483 -1.855786 0.091365 8 6 0 -2.557857 -1.884095 -0.166137 9 1 0 -1.384690 0.659822 -0.237287 10 1 0 -2.608017 2.819474 -0.086230 11 1 0 -5.081688 2.845636 0.150007 12 1 0 -6.356497 0.712417 0.237710 13 1 0 -5.829211 -1.996160 1.024263 14 1 0 -1.809389 -2.038370 0.638696 15 1 0 -1.977215 -2.010944 -1.103559 16 1 0 -5.995462 -1.968545 -0.718180 17 16 0 -3.915193 -3.029643 -0.054181 18 8 0 -3.805674 -3.785180 1.174323 19 8 0 -4.042964 -3.745002 -1.304890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437237 1.393183 0.000000 4 C 2.794036 2.413661 1.402365 0.000000 5 C 2.413659 2.794008 2.428923 1.395741 0.000000 6 C 1.393163 2.437208 2.817916 2.428948 1.402380 7 C 1.490601 2.460126 3.757341 4.281190 3.815944 8 C 2.460169 1.490568 2.551780 3.815869 4.281138 9 H 3.427740 2.158929 1.088413 2.164751 3.414299 10 H 3.883448 3.399167 2.158632 1.089419 2.157626 11 H 3.399162 3.883422 3.415016 2.157622 1.089422 12 H 2.158923 3.427728 3.906327 3.414320 2.164762 13 H 2.161170 3.225059 4.441226 4.827684 4.203703 14 H 3.225263 2.161018 2.888584 4.203408 4.827691 15 H 3.224626 2.160993 2.889094 4.203578 4.827348 16 H 2.160999 3.224869 4.441128 4.827617 4.203588 17 S 2.604619 2.604674 3.969549 4.969027 4.968989 18 O 3.544815 3.544870 4.828294 5.833146 5.833153 19 O 3.543987 3.544243 4.827775 5.832472 5.832261 6 7 8 9 10 6 C 0.000000 7 C 2.551863 0.000000 8 C 3.757335 2.699086 0.000000 9 H 3.906319 4.618906 2.802302 0.000000 10 H 3.415040 5.370340 4.704515 2.486653 0.000000 11 H 2.158645 4.704605 5.370291 4.312259 2.485063 12 H 1.088421 2.802438 4.618943 4.994723 4.312277 13 H 2.889080 1.109915 3.483011 5.329120 5.899120 14 H 4.441448 3.483213 1.109848 2.868441 4.976140 15 H 4.440754 3.482378 1.109953 2.869582 4.976525 16 H 2.888895 1.109976 3.482673 5.329051 5.899090 17 S 3.969461 1.779364 1.779655 4.477624 5.993488 18 O 4.828285 2.639229 2.639698 5.254698 6.829702 19 O 4.827302 2.638618 2.639180 5.254395 6.829095 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.976556 2.869335 0.000000 14 H 5.899176 5.329522 4.038491 0.000000 15 H 5.898775 5.328584 4.400650 1.750535 0.000000 16 H 4.976451 2.869081 1.750573 4.401045 4.036908 17 S 5.993439 4.477519 2.427878 2.428396 2.427900 18 O 6.829726 5.254743 2.705145 2.706177 3.417591 19 O 6.828776 5.253630 3.416734 3.417451 2.704591 16 17 18 19 16 H 0.000000 17 S 2.427827 0.000000 18 O 3.417148 1.446394 0.000000 19 O 2.704122 1.446491 2.490867 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 0.698604 0.709569 0.000063 2 6 0 0.698712 -0.709609 -0.000047 3 6 0 1.903680 -1.408902 0.000090 4 6 0 3.112344 -0.697734 0.000163 5 6 0 3.112236 0.698006 0.000043 6 6 0 1.903461 1.409014 -0.000023 7 6 0 -0.647705 1.349366 0.000275 8 6 0 -0.647413 -1.349719 -0.000381 9 1 0 1.909137 -2.497301 0.000156 10 1 0 4.055876 -1.242327 0.000277 11 1 0 4.055692 1.242736 0.000029 12 1 0 1.908782 2.497422 -0.000157 13 1 0 -0.781408 2.018698 0.875506 14 1 0 -0.780828 -2.019793 0.874241 15 1 0 -0.781001 -2.018247 -0.876293 16 1 0 -0.781375 2.018661 -0.875067 17 16 0 -1.807468 -0.000110 0.000171 18 8 0 -2.543518 -0.000225 1.245275 19 8 0 -2.542595 0.000470 -1.245591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275401 0.6758449 0.5999941 ********************************************************************** 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 -- -1.17794 -1.11937 -1.04469 -1.03177 -0.99818 Alpha occ. eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76059 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59576 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45930 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36104 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10709 0.12245 0.13357 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15938 0.16282 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11937 -1.04469 -1.03177 -0.99818 1 1 C 1S 0.19736 0.37293 -0.00077 -0.23067 -0.28949 2 1PX -0.06148 0.09874 0.00082 0.17682 -0.02740 3 1PY -0.04082 -0.06813 0.00015 0.04609 -0.20381 4 1PZ 0.00000 -0.00001 0.01281 -0.00006 -0.00001 5 2 C 1S 0.19734 0.37295 -0.00075 -0.23073 0.28942 6 1PX -0.06146 0.09872 0.00082 0.17683 0.02743 7 1PY 0.04083 0.06812 -0.00016 -0.04601 -0.20385 8 1PZ 0.00000 0.00001 0.01281 -0.00004 -0.00002 9 3 C 1S 0.06682 0.33437 0.00073 0.13759 0.38407 10 1PX -0.03216 -0.01607 0.00057 0.14983 -0.05675 11 1PY 0.02941 0.13000 0.00026 0.04886 0.00717 12 1PZ 0.00000 -0.00001 0.00267 0.00000 -0.00001 13 4 C 1S 0.03572 0.31605 0.00153 0.35826 0.15498 14 1PX -0.02235 -0.11104 -0.00018 -0.02774 -0.07834 15 1PY 0.00805 0.06032 0.00031 0.07520 -0.11341 16 1PZ 0.00000 -0.00001 0.00056 -0.00001 0.00000 17 5 C 1S 0.03572 0.31604 0.00153 0.35827 -0.15493 18 1PX -0.02235 -0.11102 -0.00018 -0.02774 0.07836 19 1PY -0.00806 -0.06034 -0.00031 -0.07519 -0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00001 21 6 C 1S 0.06682 0.33435 0.00071 0.13764 -0.38406 22 1PX -0.03217 -0.01605 0.00057 0.14982 0.05678 23 1PY -0.02942 -0.13000 -0.00026 -0.04884 0.00719 24 1PZ 0.00000 0.00001 0.00267 -0.00001 -0.00001 25 7 C 1S 0.24867 0.08733 -0.00124 -0.28028 -0.30508 26 1PX -0.03786 0.09861 -0.00020 -0.07438 -0.07721 27 1PY -0.10565 -0.02275 0.00030 0.06471 -0.02095 28 1PZ -0.00002 -0.00003 0.05008 -0.00020 0.00001 29 8 C 1S 0.24852 0.08741 -0.00123 -0.28037 0.30508 30 1PX -0.03781 0.09859 -0.00020 -0.07437 0.07720 31 1PY 0.10561 0.02277 -0.00032 -0.06471 -0.02095 32 1PZ 0.00003 0.00000 0.05004 -0.00023 0.00000 33 9 H 1S 0.01993 0.09571 0.00021 0.03824 0.17244 34 10 H 1S 0.00704 0.08881 0.00055 0.13348 0.06551 35 11 H 1S 0.00704 0.08881 0.00055 0.13348 -0.06549 36 12 H 1S 0.01994 0.09570 0.00020 0.03827 -0.17243 37 13 H 1S 0.08552 0.02936 0.02064 -0.09925 -0.13853 38 14 H 1S 0.08545 0.02941 0.02061 -0.09930 0.13857 39 15 H 1S 0.08549 0.02941 -0.02151 -0.09913 0.13853 40 16 H 1S 0.08553 0.02938 -0.02152 -0.09907 -0.13853 41 17 S 1S 0.62021 -0.17522 0.00002 0.05212 0.00005 42 1PX -0.05320 0.13033 -0.00120 -0.25447 -0.00006 43 1PY 0.00010 -0.00004 -0.00013 0.00003 -0.12056 44 1PZ 0.00003 -0.00016 0.45512 -0.00192 -0.00004 45 1D 0 0.04020 -0.02980 0.00014 0.04991 0.00002 46 1D+1 -0.00006 0.00006 -0.09997 0.00040 0.00000 47 1D-1 -0.00002 0.00002 0.00003 -0.00003 0.00000 48 1D+2 0.01767 -0.00610 0.00009 0.01160 0.00001 49 1D-2 0.00000 0.00000 0.00003 -0.00001 -0.01982 50 18 O 1S 0.32668 -0.17562 0.58814 0.24752 0.00006 51 1PX 0.12047 -0.03566 0.13616 0.01028 0.00000 52 1PY 0.00004 -0.00001 0.00000 0.00001 -0.02788 53 1PZ -0.20518 0.09358 -0.15698 -0.09900 -0.00003 54 19 O 1S 0.32645 -0.17514 -0.58623 0.25240 0.00009 55 1PX 0.12028 -0.03547 -0.13601 0.01130 0.00000 56 1PY -0.00008 0.00004 0.00009 -0.00005 -0.02789 57 1PZ 0.20520 -0.09347 -0.15642 0.10029 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76059 -0.72276 1 1 C 1S 0.05256 -0.22495 0.20017 0.24556 -0.06335 2 1PX -0.17193 -0.19148 -0.07527 0.09790 0.11086 3 1PY 0.03516 0.05673 -0.31936 0.15752 -0.09852 4 1PZ 0.00004 0.00002 -0.00001 -0.00002 0.00001 5 2 C 1S -0.05271 -0.22489 0.20015 -0.24559 -0.06337 6 1PX 0.17182 -0.19158 -0.07532 -0.09800 0.11080 7 1PY 0.03518 -0.05680 0.31936 0.15742 0.09856 8 1PZ 0.00005 -0.00003 0.00002 -0.00003 0.00006 9 3 C 1S 0.29556 -0.16086 -0.30736 -0.07734 0.08777 10 1PX 0.13208 0.17522 -0.02060 0.32334 0.06188 11 1PY 0.00996 -0.02235 0.18923 -0.00585 0.02925 12 1PZ 0.00002 0.00001 0.00000 0.00002 0.00002 13 4 C 1S 0.24124 0.32261 0.09273 0.28163 -0.06359 14 1PX -0.06913 0.14488 0.11903 0.05314 -0.14103 15 1PY -0.16974 0.12256 0.19274 -0.18932 -0.07429 16 1PZ 0.00001 0.00000 0.00000 0.00002 0.00000 17 5 C 1S -0.24104 0.32280 0.09269 -0.28160 -0.06365 18 1PX 0.06923 0.14485 0.11906 -0.05306 -0.14106 19 1PY -0.16980 -0.12240 -0.19275 -0.18932 0.07423 20 1PZ 0.00001 0.00002 0.00002 0.00001 -0.00001 21 6 C 1S -0.29565 -0.16066 -0.30737 0.07734 0.08780 22 1PX -0.13196 0.17534 -0.02062 -0.32333 0.06183 23 1PY 0.00995 0.02238 -0.18923 -0.00584 -0.02924 24 1PZ 0.00001 0.00000 0.00001 0.00000 0.00000 25 7 C 1S 0.38432 0.24459 -0.16192 -0.17552 -0.14981 26 1PX -0.02047 -0.09925 0.06438 0.20999 -0.18811 27 1PY 0.02812 -0.01708 -0.16494 -0.04839 -0.22171 28 1PZ 0.00001 0.00003 -0.00003 -0.00005 0.00003 29 8 C 1S -0.38420 0.24482 -0.16188 0.17563 -0.14972 30 1PX 0.02039 -0.09924 0.06428 -0.20995 -0.18817 31 1PY 0.02814 0.01701 0.16497 -0.04849 0.22162 32 1PZ 0.00003 0.00001 0.00003 -0.00009 0.00011 33 9 H 1S 0.12761 -0.05769 -0.25067 -0.02968 0.02036 34 10 H 1S 0.12175 0.18150 0.04465 0.21190 -0.08171 35 11 H 1S -0.12164 0.18160 0.04462 -0.21186 -0.08175 36 12 H 1S -0.12764 -0.05760 -0.25068 0.02971 0.02037 37 13 H 1S 0.17972 0.10670 -0.13435 -0.11077 -0.13514 38 14 H 1S -0.17967 0.10680 -0.13438 0.11079 -0.13514 39 15 H 1S -0.17966 0.10680 -0.13426 0.11084 -0.13503 40 16 H 1S 0.17969 0.10666 -0.13431 -0.11071 -0.13515 41 17 S 1S -0.00001 0.12757 -0.02475 0.00001 0.39206 42 1PX 0.00013 0.20993 -0.00849 -0.00003 0.12891 43 1PY 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0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 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 O 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 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77288 38 14 H 1S 0.00000 0.00000 0.77293 39 15 H 1S 0.00000 0.00000 0.00000 0.77287 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.77282 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 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 O 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 17 S 1S 1.21567 42 1PX 0.00000 0.65772 43 1PY 0.00000 0.00000 0.67442 44 1PZ 0.00000 0.00000 0.00000 0.63878 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12834 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 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 O 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 1D+1 0.09426 47 1D-1 0.00000 0.05866 48 1D+2 0.00000 0.00000 0.01415 49 1D-2 0.00000 0.00000 0.00000 0.07360 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87844 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 O 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 1.72617 52 1PY 0.00000 1.83949 53 1PZ 0.00000 0.00000 1.47998 54 19 O 1S 0.00000 0.00000 0.00000 1.87847 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72663 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 1.83956 57 1PZ 0.00000 1.47964 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92098 3 1PY 0.94870 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92102 7 1PY 0.94870 8 1PZ 1.00445 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01696 13 4 C 1S 1.10574 14 1PX 1.03960 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10574 18 1PX 1.03958 19 1PY 0.99564 20 1PZ 0.99623 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07363 24 1PZ 1.01697 25 7 C 1S 1.14667 26 1PX 1.15814 27 1PY 1.23321 28 1PZ 1.25913 29 8 C 1S 1.14667 30 1PX 1.15815 31 1PY 1.23312 32 1PZ 1.25908 33 9 H 1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77288 38 14 H 1S 0.77293 39 15 H 1S 0.77287 40 16 H 1S 0.77282 41 17 S 1S 1.21567 42 1PX 0.65772 43 1PY 0.67442 44 1PZ 0.63878 45 1D 0 0.12834 46 1D+1 0.09426 47 1D-1 0.05866 48 1D+2 0.01415 49 1D-2 0.07360 50 18 O 1S 1.87844 51 1PX 1.72617 52 1PY 1.83949 53 1PZ 1.47998 54 19 O 1S 1.87847 55 1PX 1.72663 56 1PY 1.83956 57 1PZ 1.47964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957026 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169636 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137219 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169653 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797144 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848851 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842468 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772882 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772928 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772870 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772817 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555602 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924085 19 O 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924298 Mulliken charges: 1 1 C 0.043032 2 C 0.042974 3 C -0.169636 4 C -0.137219 5 C -0.137203 6 C -0.169653 7 C -0.797144 8 C -0.797024 9 H 0.157526 10 H 0.151149 11 H 0.151148 12 H 0.157532 13 H 0.227118 14 H 0.227072 15 H 0.227130 16 H 0.227183 17 S 2.444398 18 O -0.924085 19 O -0.924298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043032 2 C 0.042974 3 C -0.012110 4 C 0.013930 5 C 0.013945 6 C -0.012121 7 C -0.342843 8 C -0.342822 17 S 2.444398 18 O -0.924085 19 O -0.924298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5834 Y= -0.0013 Z= 0.0026 Tot= 5.5834 N-N= 3.409548779406D+02 E-N=-6.097513809112D+02 KE=-3.445640557976D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.008005 2 O -1.119369 -1.081506 3 O -1.044693 -0.846542 4 O -1.031765 -0.985979 5 O -0.998176 -1.003180 6 O -0.914637 -0.917601 7 O -0.892823 -0.861528 8 O -0.793114 -0.778423 9 O -0.760587 -0.732014 10 O -0.722764 -0.650942 11 O -0.645347 -0.624181 12 O -0.598433 -0.585351 13 O -0.595765 -0.562575 14 O -0.595346 -0.506955 15 O -0.555597 -0.499062 16 O -0.548588 -0.543602 17 O -0.539024 -0.473656 18 O -0.534122 -0.487083 19 O -0.523541 -0.436731 20 O -0.522523 -0.393910 21 O -0.480365 -0.458395 22 O -0.476077 -0.442086 23 O -0.459296 -0.434145 24 O -0.433021 -0.302698 25 O -0.428156 -0.264088 26 O -0.421123 -0.258109 27 O -0.406534 -0.303771 28 O -0.372871 -0.395687 29 O -0.361037 -0.390400 30 V -0.007556 -0.287255 31 V -0.007481 -0.285221 32 V 0.024091 -0.191589 33 V 0.076909 -0.243505 34 V 0.096659 -0.192266 35 V 0.107085 -0.157933 36 V 0.122448 -0.172023 37 V 0.133575 -0.123914 38 V 0.138741 -0.114745 39 V 0.145577 -0.223716 40 V 0.159385 -0.193449 41 V 0.162822 -0.175464 42 V 0.164758 -0.183636 43 V 0.169632 -0.270376 44 V 0.172256 -0.200705 45 V 0.177268 -0.212123 46 V 0.187923 -0.248192 47 V 0.197844 -0.259572 48 V 0.204111 -0.266057 49 V 0.206691 -0.257918 50 V 0.209454 -0.234430 51 V 0.211507 -0.228980 52 V 0.214942 -0.200672 53 V 0.322220 -0.117598 54 V 0.327310 -0.116750 55 V 0.329603 -0.111702 56 V 0.345354 -0.076466 57 V 0.362049 -0.039391 Total kinetic energy from orbitals=-3.445640557976D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|SJH115|18-Feb-20 18|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-4.5914210569,-0.5164978 299,0.0500295992|C,-3.1787733347,-0.5314325304,-0.0851323552|C,-2.4681 603933,0.6659041892,-0.1338565088|C,-3.1614882529,1.8818870001,-0.0483 667791|C,-4.5508285692,1.8965759673,0.084334998|C,-5.2731417315,0.6955 566971,0.1341891505|C,-5.2444827219,-1.8557860916,0.0913646971|C,-2.55 78574931,-1.8840948488,-0.1661373722|H,-1.3846900844,0.6598219012,-0.2 37287111|H,-2.6080170703,2.8194738769,-0.0862296791|H,-5.0816880918,2. 8456362154,0.1500067406|H,-6.3564972307,0.7124169251,0.2377101164|H,-5 .82921112,-1.9961602125,1.0242626586|H,-1.809389467,-2.0383700069,0.63 86961894|H,-1.9772146823,-2.0109435571,-1.1035592996|H,-5.9954623641,- 1.9685447622,-0.7181795031|S,-3.915192624,-3.0296425643,-0.0541812109| O,-3.8056741689,-3.7851797742,1.1743234751|O,-4.042964273,-3.745001564 3,-1.3048895159||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1016451|RMSD =2.946e-009|RMSF=2.743e-005|Dipole=0.0270854,2.1962514,0.0332011|PG=C0 1 [X(C8H8O2S1)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 18:18:40 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\Chelo\Product\Min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5914210569,-0.5164978299,0.0500295992 C,0,-3.1787733347,-0.5314325304,-0.0851323552 C,0,-2.4681603933,0.6659041892,-0.1338565088 C,0,-3.1614882529,1.8818870001,-0.0483667791 C,0,-4.5508285692,1.8965759673,0.084334998 C,0,-5.2731417315,0.6955566971,0.1341891505 C,0,-5.2444827219,-1.8557860916,0.0913646971 C,0,-2.5578574931,-1.8840948488,-0.1661373722 H,0,-1.3846900844,0.6598219012,-0.237287111 H,0,-2.6080170703,2.8194738769,-0.0862296791 H,0,-5.0816880918,2.8456362154,0.1500067406 H,0,-6.3564972307,0.7124169251,0.2377101164 H,0,-5.82921112,-1.9961602125,1.0242626586 H,0,-1.809389467,-2.0383700069,0.6386961894 H,0,-1.9772146823,-2.0109435571,-1.1035592996 H,0,-5.9954623641,-1.9685447622,-0.7181795031 S,0,-3.915192624,-3.0296425643,-0.0541812109 O,0,-3.8056741689,-3.7851797742,1.1743234751 O,0,-4.042964273,-3.7450015643,-1.3048895159 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4024 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3957 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.11 calculate D2E/DX2 analytically ! ! R15 R(7,17) 1.7794 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1098 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.7797 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1318 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4225 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4457 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1327 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.4277 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4396 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3995 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4156 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1849 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4678 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5349 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9974 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4687 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9967 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5346 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3996 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.4162 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1841 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5772 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 111.5596 calculate D2E/DX2 analytically ! ! A21 A(1,7,17) 105.2582 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 104.107 calculate D2E/DX2 analytically ! ! A23 A(13,7,17) 112.2646 calculate D2E/DX2 analytically ! ! A24 A(16,7,17) 112.2572 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.5714 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 111.5628 calculate D2E/DX2 analytically ! ! A27 A(2,8,17) 105.2486 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 104.1097 calculate D2E/DX2 analytically ! ! A29 A(14,8,17) 112.2876 calculate D2E/DX2 analytically ! ! A30 A(15,8,17) 112.244 calculate D2E/DX2 analytically ! ! A31 A(7,17,8) 98.643 calculate D2E/DX2 analytically ! ! A32 A(7,17,18) 109.3717 calculate D2E/DX2 analytically ! ! A33 A(7,17,19) 109.329 calculate D2E/DX2 analytically ! ! A34 A(8,17,18) 109.3854 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 118.8654 calculate D2E/DX2 analytically ! ! A36 L(8,17,19,7,-1) 207.972 calculate D2E/DX2 analytically ! ! A37 L(8,17,19,7,-2) 114.1077 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0158 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9812 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.984 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0123 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9867 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9875 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0135 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0144 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -122.0047 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,17) -0.0046 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9855 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 57.9955 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,17) 179.9956 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0082 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.9909 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 179.9886 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0123 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0607 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 121.9566 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -0.0231 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.9424 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -58.0403 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 179.98 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0027 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9996 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9982 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0005 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0061 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9956 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9961 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0021 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0015 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9975 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9968 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0042 calculate D2E/DX2 analytically ! ! D37 D(1,7,17,8) -0.0081 calculate D2E/DX2 analytically ! ! D38 D(1,7,17,18) 114.1543 calculate D2E/DX2 analytically ! ! D39 D(1,7,17,19) -114.1159 calculate D2E/DX2 analytically ! ! D40 D(13,7,17,8) -121.5809 calculate D2E/DX2 analytically ! ! D41 D(13,7,17,18) -7.4184 calculate D2E/DX2 analytically ! ! D42 D(13,7,17,19) 124.3114 calculate D2E/DX2 analytically ! ! D43 D(16,7,17,8) 121.539 calculate D2E/DX2 analytically ! ! D44 D(16,7,17,18) -124.2986 calculate D2E/DX2 analytically ! ! D45 D(16,7,17,19) 7.4313 calculate D2E/DX2 analytically ! ! D46 D(2,8,17,7) 0.0175 calculate D2E/DX2 analytically ! ! D47 D(2,8,17,18) -114.1342 calculate D2E/DX2 analytically ! ! D48 D(14,8,17,7) 121.5902 calculate D2E/DX2 analytically ! ! D49 D(14,8,17,18) 7.4384 calculate D2E/DX2 analytically ! ! D50 D(15,8,17,7) -121.5198 calculate D2E/DX2 analytically ! ! D51 D(15,8,17,18) 124.3285 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 -4.591421 -0.516498 0.050030 2 6 0 -3.178773 -0.531433 -0.085132 3 6 0 -2.468160 0.665904 -0.133857 4 6 0 -3.161488 1.881887 -0.048367 5 6 0 -4.550829 1.896576 0.084335 6 6 0 -5.273142 0.695557 0.134189 7 6 0 -5.244483 -1.855786 0.091365 8 6 0 -2.557857 -1.884095 -0.166137 9 1 0 -1.384690 0.659822 -0.237287 10 1 0 -2.608017 2.819474 -0.086230 11 1 0 -5.081688 2.845636 0.150007 12 1 0 -6.356497 0.712417 0.237710 13 1 0 -5.829211 -1.996160 1.024263 14 1 0 -1.809389 -2.038370 0.638696 15 1 0 -1.977215 -2.010944 -1.103559 16 1 0 -5.995462 -1.968545 -0.718180 17 16 0 -3.915193 -3.029643 -0.054181 18 8 0 -3.805674 -3.785180 1.174323 19 8 0 -4.042964 -3.745002 -1.304890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437237 1.393183 0.000000 4 C 2.794036 2.413661 1.402365 0.000000 5 C 2.413659 2.794008 2.428923 1.395741 0.000000 6 C 1.393163 2.437208 2.817916 2.428948 1.402380 7 C 1.490601 2.460126 3.757341 4.281190 3.815944 8 C 2.460169 1.490568 2.551780 3.815869 4.281138 9 H 3.427740 2.158929 1.088413 2.164751 3.414299 10 H 3.883448 3.399167 2.158632 1.089419 2.157626 11 H 3.399162 3.883422 3.415016 2.157622 1.089422 12 H 2.158923 3.427728 3.906327 3.414320 2.164762 13 H 2.161170 3.225059 4.441226 4.827684 4.203703 14 H 3.225263 2.161018 2.888584 4.203408 4.827691 15 H 3.224626 2.160993 2.889094 4.203578 4.827348 16 H 2.160999 3.224869 4.441128 4.827617 4.203588 17 S 2.604619 2.604674 3.969549 4.969027 4.968989 18 O 3.544815 3.544870 4.828294 5.833146 5.833153 19 O 3.543987 3.544243 4.827775 5.832472 5.832261 6 7 8 9 10 6 C 0.000000 7 C 2.551863 0.000000 8 C 3.757335 2.699086 0.000000 9 H 3.906319 4.618906 2.802302 0.000000 10 H 3.415040 5.370340 4.704515 2.486653 0.000000 11 H 2.158645 4.704605 5.370291 4.312259 2.485063 12 H 1.088421 2.802438 4.618943 4.994723 4.312277 13 H 2.889080 1.109915 3.483011 5.329120 5.899120 14 H 4.441448 3.483213 1.109848 2.868441 4.976140 15 H 4.440754 3.482378 1.109953 2.869582 4.976525 16 H 2.888895 1.109976 3.482673 5.329051 5.899090 17 S 3.969461 1.779364 1.779655 4.477624 5.993488 18 O 4.828285 2.639229 2.639698 5.254698 6.829702 19 O 4.827302 2.638618 2.639180 5.254395 6.829095 11 12 13 14 15 11 H 0.000000 12 H 2.486655 0.000000 13 H 4.976556 2.869335 0.000000 14 H 5.899176 5.329522 4.038491 0.000000 15 H 5.898775 5.328584 4.400650 1.750535 0.000000 16 H 4.976451 2.869081 1.750573 4.401045 4.036908 17 S 5.993439 4.477519 2.427878 2.428396 2.427900 18 O 6.829726 5.254743 2.705145 2.706177 3.417591 19 O 6.828776 5.253630 3.416734 3.417451 2.704591 16 17 18 19 16 H 0.000000 17 S 2.427827 0.000000 18 O 3.417148 1.446394 0.000000 19 O 2.704122 1.446491 2.490867 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 0.698604 0.709569 0.000063 2 6 0 0.698712 -0.709609 -0.000047 3 6 0 1.903680 -1.408902 0.000090 4 6 0 3.112344 -0.697734 0.000163 5 6 0 3.112236 0.698006 0.000043 6 6 0 1.903461 1.409014 -0.000023 7 6 0 -0.647705 1.349366 0.000275 8 6 0 -0.647413 -1.349719 -0.000381 9 1 0 1.909137 -2.497301 0.000156 10 1 0 4.055876 -1.242327 0.000277 11 1 0 4.055692 1.242736 0.000029 12 1 0 1.908782 2.497422 -0.000157 13 1 0 -0.781408 2.018698 0.875506 14 1 0 -0.780828 -2.019793 0.874241 15 1 0 -0.781001 -2.018247 -0.876293 16 1 0 -0.781375 2.018661 -0.875067 17 16 0 -1.807468 -0.000110 0.000171 18 8 0 -2.543518 -0.000225 1.245275 19 8 0 -2.542595 0.000470 -1.245591 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275401 0.6758449 0.5999941 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320171091393 1.340890271178 0.000119646994 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 1.320373629126 -1.340966928080 -0.000089206106 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 3.597434743414 -2.662438348868 0.000170702669 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 C4 Shell 4 SP 6 bf 13 - 16 5.881477545446 -1.318526815428 0.000308628309 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 C5 Shell 5 SP 6 bf 17 - 20 5.881273243277 1.319040801864 0.000081157621 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 C6 Shell 6 SP 6 bf 21 - 24 3.597019276168 2.662650288152 -0.000043892763 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 C7 Shell 7 SP 6 bf 25 - 28 -1.223985573084 2.549932952087 0.000518874078 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 C8 Shell 8 SP 6 bf 29 - 32 -1.223434009787 -2.550599721635 -0.000720254016 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 H9 Shell 9 S 6 bf 33 - 33 3.607746977207 -4.719214926958 0.000293888376 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 H10 Shell 10 S 6 bf 34 - 34 7.664493929392 -2.347657762200 0.000524386168 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 35 - 35 7.664146519938 2.348431577535 0.000054452981 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 H12 Shell 12 S 6 bf 36 - 36 3.607075845264 4.719443053359 -0.000297424072 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 H13 Shell 13 S 6 bf 37 - 37 -1.476646619464 3.814785782528 1.654466599320 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 38 - 38 -1.475551936329 -3.816855682281 1.652075969533 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 H15 Shell 15 S 6 bf 39 - 39 -1.475878376532 -3.813933820578 -1.655953874824 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 H16 Shell 16 S 6 bf 40 - 40 -1.476585299773 3.814717152476 -1.653637456531 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.415619083745 -0.000207281858 0.000323224687 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 O18 Shell 18 SP 6 bf 50 - 53 -4.806551792193 -0.000425820340 2.353229633450 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 O19 Shell 19 SP 6 bf 54 - 57 -4.804807629745 0.000889087867 -2.353826143033 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 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 340.9548779406 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\Chelo\Product\Min.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) = -0.101645077714 A.U. after 2 cycles NFock= 1 Conv=0.58D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.00D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17794 -1.11937 -1.04469 -1.03177 -0.99818 Alpha occ. eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76059 -0.72276 Alpha occ. eigenvalues -- -0.64535 -0.59843 -0.59576 -0.59535 -0.55560 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45930 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40653 -0.37287 -0.36104 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02409 0.07691 0.09666 Alpha virt. eigenvalues -- 0.10709 0.12245 0.13357 0.13874 0.14558 Alpha virt. eigenvalues -- 0.15938 0.16282 0.16476 0.16963 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32960 0.34535 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11937 -1.04469 -1.03177 -0.99818 1 1 C 1S 0.19736 0.37293 -0.00077 -0.23067 -0.28949 2 1PX -0.06148 0.09874 0.00082 0.17682 -0.02740 3 1PY -0.04082 -0.06813 0.00015 0.04609 -0.20381 4 1PZ 0.00000 -0.00001 0.01281 -0.00006 -0.00001 5 2 C 1S 0.19734 0.37295 -0.00075 -0.23073 0.28942 6 1PX -0.06146 0.09872 0.00082 0.17683 0.02743 7 1PY 0.04083 0.06812 -0.00016 -0.04601 -0.20385 8 1PZ 0.00000 0.00001 0.01281 -0.00004 -0.00002 9 3 C 1S 0.06682 0.33437 0.00073 0.13759 0.38407 10 1PX -0.03216 -0.01607 0.00057 0.14983 -0.05675 11 1PY 0.02941 0.13000 0.00026 0.04886 0.00717 12 1PZ 0.00000 -0.00001 0.00267 0.00000 -0.00001 13 4 C 1S 0.03572 0.31605 0.00153 0.35826 0.15498 14 1PX -0.02235 -0.11104 -0.00018 -0.02774 -0.07834 15 1PY 0.00805 0.06032 0.00031 0.07520 -0.11341 16 1PZ 0.00000 -0.00001 0.00056 -0.00001 0.00000 17 5 C 1S 0.03572 0.31604 0.00153 0.35827 -0.15493 18 1PX -0.02235 -0.11102 -0.00018 -0.02774 0.07836 19 1PY -0.00806 -0.06034 -0.00031 -0.07519 -0.11341 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00001 21 6 C 1S 0.06682 0.33435 0.00071 0.13764 -0.38406 22 1PX -0.03217 -0.01605 0.00057 0.14982 0.05678 23 1PY -0.02942 -0.13000 -0.00026 -0.04884 0.00719 24 1PZ 0.00000 0.00001 0.00267 -0.00001 -0.00001 25 7 C 1S 0.24867 0.08733 -0.00124 -0.28028 -0.30508 26 1PX -0.03786 0.09861 -0.00020 -0.07438 -0.07721 27 1PY -0.10565 -0.02275 0.00030 0.06471 -0.02095 28 1PZ -0.00002 -0.00003 0.05008 -0.00020 0.00001 29 8 C 1S 0.24852 0.08741 -0.00123 -0.28037 0.30508 30 1PX -0.03781 0.09859 -0.00020 -0.07437 0.07720 31 1PY 0.10561 0.02277 -0.00032 -0.06471 -0.02095 32 1PZ 0.00003 0.00000 0.05004 -0.00023 0.00000 33 9 H 1S 0.01993 0.09571 0.00021 0.03824 0.17244 34 10 H 1S 0.00704 0.08881 0.00055 0.13348 0.06551 35 11 H 1S 0.00704 0.08881 0.00055 0.13348 -0.06549 36 12 H 1S 0.01994 0.09570 0.00020 0.03827 -0.17243 37 13 H 1S 0.08552 0.02936 0.02064 -0.09925 -0.13853 38 14 H 1S 0.08545 0.02941 0.02061 -0.09930 0.13857 39 15 H 1S 0.08549 0.02941 -0.02151 -0.09913 0.13853 40 16 H 1S 0.08553 0.02938 -0.02152 -0.09907 -0.13853 41 17 S 1S 0.62021 -0.17522 0.00002 0.05212 0.00005 42 1PX -0.05320 0.13033 -0.00120 -0.25447 -0.00006 43 1PY 0.00010 -0.00004 -0.00013 0.00003 -0.12056 44 1PZ 0.00003 -0.00016 0.45512 -0.00192 -0.00004 45 1D 0 0.04020 -0.02980 0.00014 0.04991 0.00002 46 1D+1 -0.00006 0.00006 -0.09997 0.00040 0.00000 47 1D-1 -0.00002 0.00002 0.00003 -0.00003 0.00000 48 1D+2 0.01767 -0.00610 0.00009 0.01160 0.00001 49 1D-2 0.00000 0.00000 0.00003 -0.00001 -0.01982 50 18 O 1S 0.32668 -0.17562 0.58814 0.24752 0.00006 51 1PX 0.12047 -0.03566 0.13616 0.01028 0.00000 52 1PY 0.00004 -0.00001 0.00000 0.00001 -0.02788 53 1PZ -0.20518 0.09358 -0.15698 -0.09900 -0.00003 54 19 O 1S 0.32645 -0.17514 -0.58623 0.25240 0.00009 55 1PX 0.12028 -0.03547 -0.13601 0.01130 0.00000 56 1PY -0.00008 0.00004 0.00009 -0.00005 -0.02789 57 1PZ 0.20520 -0.09347 -0.15642 0.10029 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89282 -0.79311 -0.76059 -0.72276 1 1 C 1S 0.05256 -0.22495 0.20017 0.24556 -0.06335 2 1PX -0.17193 -0.19148 -0.07527 0.09790 0.11086 3 1PY 0.03516 0.05673 -0.31936 0.15752 -0.09852 4 1PZ 0.00004 0.00002 -0.00001 -0.00002 0.00001 5 2 C 1S -0.05271 -0.22489 0.20015 -0.24559 -0.06337 6 1PX 0.17182 -0.19158 -0.07532 -0.09800 0.11080 7 1PY 0.03518 -0.05680 0.31936 0.15742 0.09856 8 1PZ 0.00005 -0.00003 0.00002 -0.00003 0.00006 9 3 C 1S 0.29556 -0.16086 -0.30736 -0.07734 0.08777 10 1PX 0.13208 0.17522 -0.02060 0.32334 0.06188 11 1PY 0.00996 -0.02235 0.18923 -0.00585 0.02925 12 1PZ 0.00002 0.00001 0.00000 0.00002 0.00002 13 4 C 1S 0.24124 0.32261 0.09273 0.28163 -0.06359 14 1PX -0.06913 0.14488 0.11903 0.05314 -0.14103 15 1PY -0.16974 0.12256 0.19274 -0.18932 -0.07429 16 1PZ 0.00001 0.00000 0.00000 0.00002 0.00000 17 5 C 1S -0.24104 0.32280 0.09269 -0.28160 -0.06365 18 1PX 0.06923 0.14485 0.11906 -0.05306 -0.14106 19 1PY -0.16980 -0.12240 -0.19275 -0.18932 0.07423 20 1PZ 0.00001 0.00002 0.00002 0.00001 -0.00001 21 6 C 1S -0.29565 -0.16066 -0.30737 0.07734 0.08780 22 1PX -0.13196 0.17534 -0.02062 -0.32333 0.06183 23 1PY 0.00995 0.02238 -0.18923 -0.00584 -0.02924 24 1PZ 0.00001 0.00000 0.00001 0.00000 0.00000 25 7 C 1S 0.38432 0.24459 -0.16192 -0.17552 -0.14981 26 1PX -0.02047 -0.09925 0.06438 0.20999 -0.18811 27 1PY 0.02812 -0.01708 -0.16494 -0.04839 -0.22171 28 1PZ 0.00001 0.00003 -0.00003 -0.00005 0.00003 29 8 C 1S -0.38420 0.24482 -0.16188 0.17563 -0.14972 30 1PX 0.02039 -0.09924 0.06428 -0.20995 -0.18817 31 1PY 0.02814 0.01701 0.16497 -0.04849 0.22162 32 1PZ 0.00003 0.00001 0.00003 -0.00009 0.00011 33 9 H 1S 0.12761 -0.05769 -0.25067 -0.02968 0.02036 34 10 H 1S 0.12175 0.18150 0.04465 0.21190 -0.08171 35 11 H 1S -0.12164 0.18160 0.04462 -0.21186 -0.08175 36 12 H 1S -0.12764 -0.05760 -0.25068 0.02971 0.02037 37 13 H 1S 0.17972 0.10670 -0.13435 -0.11077 -0.13514 38 14 H 1S -0.17967 0.10680 -0.13438 0.11079 -0.13514 39 15 H 1S -0.17966 0.10680 -0.13426 0.11084 -0.13503 40 16 H 1S 0.17969 0.10666 -0.13431 -0.11071 -0.13515 41 17 S 1S -0.00001 0.12757 -0.02475 0.00001 0.39206 42 1PX 0.00013 0.20993 -0.00849 -0.00003 0.12891 43 1PY 0.20759 -0.00005 -0.00006 -0.21008 -0.00010 44 1PZ 0.00005 0.00015 -0.00001 -0.00006 0.00010 45 1D 0 -0.00003 -0.04122 0.00724 0.00001 -0.01806 46 1D+1 0.00001 -0.00002 0.00000 -0.00001 0.00001 47 1D-1 -0.00001 0.00003 -0.00001 0.00001 0.00001 48 1D+2 -0.00002 -0.02025 0.01689 0.00001 -0.00975 49 1D-2 0.03248 0.00000 -0.00001 -0.02235 0.00000 50 18 O 1S -0.00016 -0.22317 0.05096 0.00007 -0.38924 51 1PX 0.00002 0.03445 -0.00711 -0.00002 0.13492 52 1PY 0.05629 -0.00001 -0.00003 -0.08294 -0.00003 53 1PZ 0.00005 0.03047 0.00386 -0.00001 -0.16290 54 19 O 1S -0.00014 -0.22348 0.05098 0.00004 -0.38920 55 1PX 0.00002 0.03443 -0.00710 -0.00002 0.13469 56 1PY 0.05631 0.00001 -0.00003 -0.08295 -0.00012 57 1PZ -0.00002 -0.03052 -0.00385 -0.00003 0.16292 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59843 -0.59576 -0.59535 -0.55560 1 1 C 1S -0.06706 0.18957 0.00258 -0.09018 -0.10920 2 1PX 0.20887 -0.16460 0.00414 -0.14142 -0.15279 3 1PY 0.02683 0.08514 0.00512 -0.17981 -0.01098 4 1PZ 0.00002 0.00019 0.27411 0.00795 0.00026 5 2 C 1S -0.06707 -0.18958 0.00267 -0.09023 0.10915 6 1PX 0.20884 0.16460 0.00389 -0.14142 0.15258 7 1PY -0.02680 0.08510 -0.00522 0.17980 -0.01114 8 1PZ 0.00000 0.00020 0.27412 0.00790 -0.00008 9 3 C 1S -0.07111 0.18957 -0.00097 0.02935 0.02306 10 1PX -0.06022 -0.00752 -0.00950 0.33075 -0.04595 11 1PY 0.29966 -0.21582 -0.00173 0.06100 0.37281 12 1PZ -0.00003 0.00010 0.14010 0.00408 -0.00007 13 4 C 1S -0.02044 -0.19510 0.00012 -0.00062 0.05044 14 1PX -0.23824 -0.16058 0.00929 -0.31837 -0.12796 15 1PY 0.24111 0.10140 0.00436 -0.15398 0.00235 16 1PZ -0.00003 0.00002 0.08113 0.00234 -0.00002 17 5 C 1S -0.02048 0.19510 -0.00007 -0.00059 -0.05040 18 1PX -0.23823 0.16055 0.00906 -0.31837 0.12770 19 1PY -0.24117 0.10134 -0.00446 0.15395 0.00222 20 1PZ 0.00002 0.00005 0.08113 0.00233 0.00005 21 6 C 1S -0.07107 -0.18958 -0.00075 0.02932 -0.02305 22 1PX -0.06021 0.00749 -0.00952 0.33076 0.04600 23 1PY -0.29966 -0.21585 0.00181 -0.06100 0.37278 24 1PZ 0.00004 0.00012 0.14010 0.00406 0.00009 25 7 C 1S 0.09142 0.03115 -0.00173 0.05935 0.02793 26 1PX -0.15543 0.31266 0.00211 -0.07515 0.16528 27 1PY 0.23932 -0.07996 0.00347 -0.12270 0.22387 28 1PZ 0.00011 0.00013 0.45622 0.01326 0.00087 29 8 C 1S 0.09145 -0.03112 -0.00165 0.05937 -0.02786 30 1PX -0.15532 -0.31260 0.00231 -0.07526 -0.16509 31 1PY -0.23938 -0.08012 -0.00375 0.12256 0.22386 32 1PZ -0.00010 0.00013 0.45621 0.01303 -0.00069 33 9 H 1S -0.22663 0.24506 0.00070 -0.02675 -0.25643 34 10 H 1S -0.22354 -0.22921 0.00407 -0.13606 -0.05317 35 11 H 1S -0.22359 0.22918 0.00380 -0.13602 0.05298 36 12 H 1S -0.22660 -0.24508 0.00084 -0.02680 0.25641 37 13 H 1S 0.14231 -0.04325 0.22804 -0.00569 0.09011 38 14 H 1S 0.14233 0.04344 0.22804 -0.00581 -0.09013 39 15 H 1S 0.14222 0.04327 -0.22743 -0.01870 -0.08916 40 16 H 1S 0.14218 -0.04338 -0.22740 -0.01893 0.08917 41 17 S 1S 0.00398 0.00005 0.00282 -0.09691 0.00004 42 1PX -0.05858 -0.00005 -0.00638 0.22261 -0.00006 43 1PY 0.00007 -0.22150 0.00004 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1S 0.84247 34 10 H 1S 0.84885 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77288 38 14 H 1S 0.77293 39 15 H 1S 0.77287 40 16 H 1S 0.77282 41 17 S 1S 1.21567 42 1PX 0.65772 43 1PY 0.67442 44 1PZ 0.63878 45 1D 0 0.12834 46 1D+1 0.09426 47 1D-1 0.05866 48 1D+2 0.01415 49 1D-2 0.07360 50 18 O 1S 1.87844 51 1PX 1.72617 52 1PY 1.83949 53 1PZ 1.47998 54 19 O 1S 1.87847 55 1PX 1.72663 56 1PY 1.83956 57 1PZ 1.47964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957026 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169636 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137219 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169653 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.797144 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797024 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848851 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842468 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772882 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772928 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772870 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772817 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555602 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924085 19 O 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 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924298 Mulliken charges: 1 1 C 0.043032 2 C 0.042974 3 C -0.169636 4 C -0.137219 5 C -0.137203 6 C -0.169653 7 C -0.797144 8 C -0.797024 9 H 0.157526 10 H 0.151149 11 H 0.151148 12 H 0.157532 13 H 0.227118 14 H 0.227072 15 H 0.227130 16 H 0.227183 17 S 2.444398 18 O -0.924085 19 O -0.924298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043032 2 C 0.042974 3 C -0.012110 4 C 0.013930 5 C 0.013945 6 C -0.012121 7 C -0.342843 8 C -0.342822 17 S 2.444398 18 O -0.924085 19 O -0.924298 APT charges: 1 1 C 0.135134 2 C 0.135036 3 C -0.190082 4 C -0.187360 5 C -0.187341 6 C -0.190109 7 C -1.152607 8 C -1.152409 9 H 0.187816 10 H 0.190321 11 H 0.190319 12 H 0.187820 13 H 0.271832 14 H 0.271793 15 H 0.271802 16 H 0.271879 17 S 3.461496 18 O -1.257646 19 O -1.257610 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135134 2 C 0.135036 3 C -0.002267 4 C 0.002962 5 C 0.002978 6 C -0.002290 7 C -0.608895 8 C -0.608814 17 S 3.461496 18 O -1.257646 19 O -1.257610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5834 Y= -0.0013 Z= 0.0026 Tot= 5.5834 N-N= 3.409548779406D+02 E-N=-6.097513809282D+02 KE=-3.445640557813D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.008005 2 O -1.119369 -1.081506 3 O -1.044693 -0.846542 4 O -1.031765 -0.985979 5 O -0.998176 -1.003180 6 O -0.914637 -0.917601 7 O -0.892823 -0.861528 8 O -0.793114 -0.778423 9 O -0.760587 -0.732014 10 O -0.722764 -0.650942 11 O -0.645347 -0.624181 12 O -0.598433 -0.585351 13 O -0.595765 -0.562575 14 O -0.595346 -0.506955 15 O -0.555597 -0.499062 16 O -0.548588 -0.543602 17 O -0.539024 -0.473656 18 O -0.534122 -0.487083 19 O -0.523541 -0.436731 20 O -0.522523 -0.393910 21 O -0.480365 -0.458395 22 O -0.476077 -0.442086 23 O -0.459296 -0.434145 24 O -0.433021 -0.302698 25 O -0.428156 -0.264088 26 O -0.421123 -0.258109 27 O -0.406534 -0.303771 28 O -0.372871 -0.395687 29 O -0.361037 -0.390400 30 V -0.007556 -0.287255 31 V -0.007481 -0.285221 32 V 0.024091 -0.191589 33 V 0.076909 -0.243505 34 V 0.096659 -0.192266 35 V 0.107085 -0.157933 36 V 0.122448 -0.172023 37 V 0.133575 -0.123914 38 V 0.138741 -0.114745 39 V 0.145577 -0.223716 40 V 0.159385 -0.193449 41 V 0.162822 -0.175464 42 V 0.164758 -0.183636 43 V 0.169632 -0.270376 44 V 0.172256 -0.200705 45 V 0.177268 -0.212123 46 V 0.187923 -0.248192 47 V 0.197844 -0.259572 48 V 0.204111 -0.266057 49 V 0.206691 -0.257918 50 V 0.209454 -0.234430 51 V 0.211507 -0.228980 52 V 0.214942 -0.200672 53 V 0.322220 -0.117598 54 V 0.327310 -0.116750 55 V 0.329603 -0.111702 56 V 0.345354 -0.076466 57 V 0.362049 -0.039391 Total kinetic energy from orbitals=-3.445640557813D+01 Exact polarizability: 112.847 -0.009 89.447 -0.004 -0.004 42.433 Approx polarizability: 83.512 -0.007 79.037 -0.003 -0.004 32.957 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 --- -3.9979 -1.4898 -0.2928 -0.0094 0.1220 1.3214 Low frequencies --- 51.5457 127.7986 230.4219 Diagonal vibrational polarizability: 47.8210046 41.0208719 108.8742357 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 -- 51.5453 127.7986 230.4219 Red. masses -- 5.0467 3.8454 3.5021 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7746 0.0000 12.2103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 14 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 15 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 16 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4124 298.7340 299.2799 Red. masses -- 3.2582 10.8010 5.8839 Frc consts -- 0.1332 0.5679 0.3105 IR Inten -- 0.0001 13.1411 20.9070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.16 -0.03 0.00 0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 -0.02 0.25 0.00 3 6 0.00 0.00 0.02 0.22 0.03 0.00 -0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.01 0.00 -0.06 -0.16 0.00 5 6 0.00 0.00 -0.04 0.23 0.01 0.00 0.08 -0.16 0.00 6 6 0.00 0.00 -0.02 0.19 -0.04 0.00 0.17 0.04 0.00 7 6 0.00 0.00 0.18 0.09 -0.13 0.00 -0.05 0.15 0.00 8 6 0.00 0.00 -0.18 0.08 0.10 0.00 0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.24 0.03 0.00 -0.37 0.04 0.00 10 1 0.00 0.00 0.09 0.23 0.00 0.00 -0.13 -0.28 0.00 11 1 0.00 0.00 -0.09 0.21 0.04 0.00 0.15 -0.28 0.00 12 1 0.00 0.00 -0.03 0.19 -0.03 0.00 0.38 0.04 0.00 13 1 0.03 -0.24 0.38 0.11 -0.12 0.00 -0.10 0.13 0.00 14 1 -0.03 -0.24 -0.38 0.09 0.10 0.00 0.11 0.14 0.00 15 1 0.03 0.24 -0.38 0.09 0.11 0.00 0.11 0.14 0.00 16 1 -0.03 0.24 0.38 0.11 -0.12 0.00 -0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 -0.01 0.01 0.00 18 8 0.00 0.22 0.00 -0.42 0.02 -0.16 -0.02 -0.23 -0.01 19 8 0.00 -0.22 0.00 -0.42 0.02 0.16 -0.02 -0.23 0.01 7 8 9 A A A Frequencies -- 324.9327 403.9501 450.0165 Red. masses -- 2.6822 2.5576 6.7352 Frc consts -- 0.1669 0.2459 0.8036 IR Inten -- 7.9740 14.2608 151.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 8 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 13 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 14 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 15 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 16 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9463 495.8761 535.1794 Red. masses -- 2.3523 12.6014 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0003 151.6269 0.4669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 0.01 0.00 0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 0.15 0.00 0.04 0.10 0.00 13 1 -0.10 0.13 -0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 14 1 0.10 0.13 0.13 0.09 -0.15 -0.02 -0.28 -0.12 -0.01 15 1 -0.10 -0.13 0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 16 1 0.10 -0.13 -0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9405 637.9322 796.5323 Red. masses -- 6.5185 2.5558 1.1840 Frc consts -- 1.3231 0.6128 0.4426 IR Inten -- 22.9847 0.0000 43.7191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 14 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 15 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.10 0.06 16 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.10 0.06 17 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9051 824.5886 850.0641 Red. masses -- 4.5313 5.8581 6.3760 Frc consts -- 1.6997 2.3468 2.7146 IR Inten -- 38.4440 12.0060 198.6381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.02 0.00 4 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 5 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 6 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 0.00 7 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 8 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 9 1 0.03 -0.06 0.01 -0.15 0.22 0.00 0.10 -0.01 0.00 10 1 0.01 0.06 0.02 0.30 -0.08 0.00 0.13 0.09 0.00 11 1 0.01 -0.06 0.02 -0.30 -0.08 0.00 -0.13 0.09 0.00 12 1 0.04 0.06 0.01 0.15 0.22 0.00 -0.10 -0.01 0.00 13 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 14 1 0.26 -0.33 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 15 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 16 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 17 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 18 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6343 885.0593 900.2076 Red. masses -- 1.4864 2.9398 1.8408 Frc consts -- 0.6700 1.3568 0.8789 IR Inten -- 0.0004 11.8212 61.6932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 -0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 -0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 -0.26 -0.16 0.00 0.00 0.00 0.08 13 1 -0.06 -0.32 0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 14 1 0.07 -0.32 -0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 15 1 -0.06 0.32 -0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 16 1 0.06 0.32 0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 17 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2260 956.4692 983.6214 Red. masses -- 1.4439 1.4840 1.6451 Frc consts -- 0.7095 0.7999 0.9377 IR Inten -- 0.0004 1.9751 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 14 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 15 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.07 0.02 0.00 16 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4626 1036.0851 1052.4252 Red. masses -- 15.6079 1.2136 1.1907 Frc consts -- 9.7268 0.7676 0.7770 IR Inten -- 438.6117 93.1925 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 2 6 0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 3 6 -0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 4 6 0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 7 6 0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 8 6 0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 9 1 0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 -0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 -0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 13 1 -0.11 0.07 -0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 14 1 -0.11 -0.07 -0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 15 1 -0.12 -0.07 0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 16 1 -0.12 0.07 0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 17 16 0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 8 -0.32 0.00 0.50 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.4073 1136.9097 1146.4383 Red. masses -- 3.4451 1.4858 1.5245 Frc consts -- 2.3518 1.1315 1.1806 IR Inten -- 76.6671 16.4308 7.7360 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 2 6 0.06 -0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.18 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 4 6 0.06 0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.06 -0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.18 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 7 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 8 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 9 1 0.49 0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 10 1 -0.23 -0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 1 -0.23 0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 12 1 0.49 -0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 14 1 0.00 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 15 1 0.00 0.03 -0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 0.00 -0.03 -0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 17 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7168 1204.2689 1209.1542 Red. masses -- 6.3937 1.1307 1.1626 Frc consts -- 5.2962 0.9662 1.0015 IR Inten -- 627.6635 130.1799 30.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 11 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.16 0.00 12 1 0.00 0.00 0.01 0.24 0.01 0.00 0.12 0.01 0.00 13 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 14 1 -0.33 0.26 0.10 -0.18 0.34 0.26 0.19 -0.34 -0.26 15 1 0.33 -0.26 0.09 -0.18 0.35 -0.26 0.19 -0.34 0.26 16 1 0.33 0.26 0.09 0.18 0.34 0.26 0.19 0.35 0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2484 1232.4740 1246.4513 Red. masses -- 1.1971 1.2292 1.3701 Frc consts -- 1.0485 1.1001 1.2541 IR Inten -- 56.1310 119.2955 291.9243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 2 6 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 3 6 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 4 6 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 5 6 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 6 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 7 6 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 8 6 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 9 1 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 10 1 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.26 0.00 11 1 0.14 -0.22 0.00 0.25 -0.44 0.00 0.21 -0.26 0.00 12 1 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 13 1 0.39 -0.14 0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 14 1 -0.39 -0.15 -0.18 -0.14 -0.16 -0.16 0.39 0.09 0.15 15 1 -0.39 -0.15 0.18 -0.14 -0.16 0.16 0.39 0.09 -0.15 16 1 0.40 -0.14 -0.18 -0.14 0.16 0.16 0.39 -0.09 -0.15 17 16 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0787 1288.5932 1374.3484 Red. masses -- 1.9395 1.5769 3.9697 Frc consts -- 1.8029 1.5427 4.4178 IR Inten -- 52.0375 0.2360 58.0673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 2 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 3 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 7 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 8 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 9 1 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 10 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 1 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 12 1 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 13 1 0.03 0.11 -0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 14 1 -0.03 0.11 0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 15 1 -0.03 0.11 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 16 1 0.03 0.11 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 17 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.3301 1519.2174 1642.1661 Red. masses -- 5.1506 5.5940 10.3476 Frc consts -- 6.8128 7.6070 16.4408 IR Inten -- 6.2044 78.3042 0.7432 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 0.00 -0.22 0.29 0.00 -0.21 -0.34 0.00 2 6 -0.21 0.07 0.00 -0.22 -0.29 0.00 -0.21 0.34 0.00 3 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.08 -0.21 0.00 4 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 5 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 6 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 7 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 8 6 0.08 0.01 0.00 0.08 0.07 0.00 0.05 0.00 0.00 9 1 0.01 -0.16 0.00 -0.46 -0.03 0.00 -0.08 -0.12 0.00 10 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 11 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 12 1 -0.01 -0.16 0.00 -0.46 0.03 0.00 -0.08 0.12 0.00 13 1 0.05 0.03 -0.01 0.13 -0.02 0.02 -0.09 -0.02 -0.02 14 1 -0.05 0.03 0.01 0.13 0.02 0.02 -0.09 0.02 -0.02 15 1 -0.05 0.03 -0.01 0.13 0.02 -0.02 -0.09 0.02 0.02 16 1 0.05 0.03 0.01 0.13 -0.02 -0.02 -0.09 -0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1660.0675 2657.9339 2659.2429 Red. masses -- 11.3502 1.0841 1.0854 Frc consts -- 18.4291 4.5123 4.5221 IR Inten -- 2.6598 0.5897 325.7457 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 8 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 9 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 0.02 -0.03 -0.07 0.33 0.39 -0.06 0.31 0.36 14 1 -0.03 0.02 0.03 0.06 0.31 -0.36 -0.07 -0.33 0.39 15 1 -0.03 0.02 -0.03 -0.06 -0.31 -0.36 0.07 0.33 0.39 16 1 0.03 0.02 0.03 0.07 -0.33 0.39 0.06 -0.31 0.36 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0522 2745.4137 2747.2094 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6439 4.6767 4.7538 IR Inten -- 266.7188 24.2698 4.2127 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 7 6 0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 8 6 -0.01 -0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 9 1 0.00 -0.12 0.00 0.00 0.18 0.00 0.00 0.28 0.00 10 1 -0.06 0.03 0.00 -0.01 0.01 0.00 0.55 -0.32 0.00 11 1 0.06 0.03 0.00 -0.02 -0.01 0.00 -0.55 -0.32 0.00 12 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 13 1 -0.06 0.30 0.39 -0.06 0.29 0.38 -0.01 0.05 0.06 14 1 0.06 0.29 -0.38 -0.06 -0.29 0.39 0.01 0.05 -0.07 15 1 0.06 0.29 0.38 -0.06 -0.29 -0.39 0.01 0.05 0.07 16 1 -0.06 0.29 -0.39 -0.06 0.28 -0.38 -0.01 0.05 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8495 2758.3311 2767.5740 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8662 IR Inten -- 88.7446 330.9477 81.4871 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 0.45 -0.26 0.00 -0.25 0.14 0.00 -0.41 0.24 0.00 11 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 14 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 15 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 16 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.030692670.348303007.93175 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00003 Z 0.00000 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02880 Rotational constants (GHZ): 2.52754 0.67584 0.59999 Zero-point vibrational energy 357598.0 (Joules/Mol) 85.46798 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.16 183.87 331.53 378.99 429.81 (Kelvin) 430.60 467.51 581.19 647.47 654.57 713.45 770.00 844.48 917.84 1146.03 1148.01 1186.40 1223.05 1258.40 1273.40 1295.20 1313.93 1376.14 1415.21 1479.73 1490.69 1514.20 1548.71 1635.76 1649.47 1705.98 1732.67 1739.70 1754.22 1773.25 1793.36 1807.21 1854.00 1977.38 2155.76 2185.81 2362.71 2388.46 3824.17 3826.05 3942.32 3950.03 3952.62 3962.17 3968.62 3981.92 Zero-point correction= 0.136202 (Hartree/Particle) Thermal correction to Energy= 0.145234 Thermal correction to Enthalpy= 0.146179 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034557 Sum of electronic and thermal Energies= 0.043589 Sum of electronic and thermal Enthalpies= 0.044533 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.136 35.996 93.733 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.339 Vibration 1 0.596 1.977 4.757 Vibration 2 0.611 1.925 2.979 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176795D-46 -46.752529 -107.651677 Total V=0 0.786796D+16 15.895862 36.601575 Vib (Bot) 0.240898D-60 -60.618166 -139.578486 Vib (Bot) 1 0.400990D+01 0.603133 1.388766 Vib (Bot) 2 0.159608D+01 0.203055 0.467552 Vib (Bot) 3 0.854615D+00 -0.068229 -0.157104 Vib (Bot) 4 0.736123D+00 -0.133049 -0.306357 Vib (Bot) 5 0.637062D+00 -0.195818 -0.450888 Vib (Bot) 6 0.635705D+00 -0.196744 -0.453020 Vib (Bot) 7 0.576812D+00 -0.238965 -0.550238 Vib (Bot) 8 0.439954D+00 -0.356592 -0.821084 Vib (Bot) 9 0.381064D+00 -0.419002 -0.964788 Vib (Bot) 10 0.375423D+00 -0.425480 -0.979703 Vib (Bot) 11 0.332651D+00 -0.478011 -1.100661 Vib (Bot) 12 0.297389D+00 -0.526676 -1.212716 Vib (Bot) 13 0.257814D+00 -0.588693 -1.355516 Vib (V=0) 0.107207D+03 2.030225 4.674766 Vib (V=0) 1 0.454095D+01 0.657147 1.513137 Vib (V=0) 2 0.217257D+01 0.336973 0.775909 Vib (V=0) 3 0.149013D+01 0.173226 0.398867 Vib (V=0) 4 0.138988D+01 0.142976 0.329214 Vib (V=0) 5 0.130984D+01 0.117220 0.269908 Vib (V=0) 6 0.130878D+01 0.116866 0.269094 Vib (V=0) 7 0.126336D+01 0.101526 0.233772 Vib (V=0) 8 0.116600D+01 0.066700 0.153582 Vib (V=0) 9 0.112866D+01 0.052562 0.121028 Vib (V=0) 10 0.112525D+01 0.051250 0.118008 Vib (V=0) 11 0.110055D+01 0.041609 0.095807 Vib (V=0) 12 0.108176D+01 0.034129 0.078586 Vib (V=0) 13 0.106256D+01 0.026351 0.060676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857280D+06 5.933123 13.661520 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014844 -0.000046233 0.000009673 2 6 0.000024717 -0.000015079 0.000000352 3 6 -0.000000656 0.000023135 0.000000117 4 6 0.000029589 -0.000001349 -0.000004508 5 6 -0.000038194 -0.000006507 0.000004204 6 6 -0.000007455 0.000042546 0.000004591 7 6 -0.000006619 0.000076446 0.000010722 8 6 -0.000084548 -0.000025608 -0.000002952 9 1 0.000007329 -0.000003912 -0.000003412 10 1 -0.000002976 0.000003511 0.000000645 11 1 0.000002789 0.000001327 -0.000001164 12 1 -0.000003767 -0.000004032 0.000004120 13 1 -0.000016256 0.000009990 -0.000004577 14 1 0.000009636 -0.000024251 0.000009077 15 1 0.000018013 -0.000002501 0.000015304 16 1 -0.000007098 -0.000008938 0.000020178 17 16 0.000022409 -0.000025260 -0.000114960 18 8 0.000030168 0.000017740 0.000029754 19 8 0.000037762 -0.000011027 0.000022835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114960 RMS 0.000027431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073931 RMS 0.000016153 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 --- 0.00116 0.00560 0.01162 0.01232 0.01330 Eigenvalues --- 0.01633 0.02168 0.02721 0.02748 0.02817 Eigenvalues --- 0.03022 0.03177 0.03236 0.03673 0.05435 Eigenvalues --- 0.06134 0.06378 0.07029 0.07759 0.08514 Eigenvalues --- 0.08792 0.08945 0.10763 0.10945 0.10968 Eigenvalues --- 0.14045 0.15067 0.15391 0.15504 0.16213 Eigenvalues --- 0.16794 0.21523 0.22653 0.24329 0.25050 Eigenvalues --- 0.25168 0.26302 0.26405 0.27482 0.28075 Eigenvalues --- 0.28342 0.28629 0.36964 0.39054 0.46316 Eigenvalues --- 0.46519 0.51627 0.52327 0.53756 0.54479 Eigenvalues --- 0.68718 Angle between quadratic step and forces= 58.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034127 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68186 0.00002 0.00000 0.00001 0.00001 2.68187 R2 2.63270 0.00003 0.00000 0.00010 0.00010 2.63280 R3 2.81683 -0.00002 0.00000 -0.00009 -0.00009 2.81674 R4 2.63274 0.00002 0.00000 0.00006 0.00006 2.63280 R5 2.81677 0.00001 0.00000 -0.00003 -0.00003 2.81674 R6 2.65008 0.00001 0.00000 -0.00005 -0.00005 2.65004 R7 2.05680 0.00001 0.00000 0.00003 0.00003 2.05683 R8 2.63757 0.00003 0.00000 0.00010 0.00010 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65011 -0.00001 0.00000 -0.00008 -0.00008 2.65004 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R13 2.09743 0.00000 0.00000 0.00003 0.00003 2.09747 R14 2.09755 -0.00001 0.00000 -0.00008 -0.00008 2.09747 R15 3.36251 0.00007 0.00000 0.00027 0.00027 3.36278 R16 2.09731 0.00002 0.00000 0.00016 0.00016 2.09747 R17 2.09751 0.00000 0.00000 -0.00004 -0.00004 2.09747 R18 3.36306 -0.00006 0.00000 -0.00028 -0.00028 3.36278 R19 2.73329 0.00002 0.00000 0.00009 0.00009 2.73338 R20 2.73347 -0.00002 0.00000 -0.00009 -0.00009 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01450 0.00000 0.00000 0.00002 0.00002 2.01453 A3 2.17199 0.00000 0.00000 -0.00002 -0.00002 2.17197 A4 2.09671 -0.00001 0.00000 -0.00002 -0.00002 2.09669 A5 2.01459 -0.00001 0.00000 -0.00007 -0.00007 2.01453 A6 2.17188 0.00001 0.00000 0.00009 0.00009 2.17197 A7 2.08391 0.00000 0.00000 0.00001 0.00001 2.08393 A8 2.10165 0.00000 0.00000 -0.00006 -0.00006 2.10158 A9 2.09762 0.00000 0.00000 0.00005 0.00005 2.09768 A10 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A11 2.08628 0.00000 0.00000 0.00006 0.00006 2.08634 A12 2.09435 -0.00001 0.00000 -0.00007 -0.00007 2.09428 A13 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A14 2.09434 0.00000 0.00000 -0.00006 -0.00006 2.09428 A15 2.08627 0.00000 0.00000 0.00007 0.00007 2.08634 A16 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10166 0.00000 0.00000 -0.00008 -0.00008 2.10158 A18 2.09761 0.00000 0.00000 0.00007 0.00007 2.09768 A19 1.94739 -0.00001 0.00000 -0.00007 -0.00007 1.94732 A20 1.94708 0.00001 0.00000 0.00024 0.00024 1.94732 A21 1.83710 0.00000 0.00000 -0.00003 -0.00003 1.83707 A22 1.81701 -0.00001 0.00000 -0.00028 -0.00028 1.81673 A23 1.95939 0.00001 0.00000 0.00001 0.00001 1.95940 A24 1.95926 0.00000 0.00000 0.00014 0.00014 1.95940 A25 1.94729 0.00001 0.00000 0.00003 0.00003 1.94732 A26 1.94714 0.00000 0.00000 0.00018 0.00018 1.94732 A27 1.83693 0.00002 0.00000 0.00014 0.00014 1.83707 A28 1.81706 -0.00001 0.00000 -0.00032 -0.00032 1.81674 A29 1.95979 -0.00002 0.00000 -0.00039 -0.00039 1.95940 A30 1.95903 0.00000 0.00000 0.00037 0.00037 1.95940 A31 1.72165 -0.00001 0.00000 -0.00007 -0.00007 1.72158 A32 1.90890 0.00001 0.00000 -0.00022 -0.00022 1.90867 A33 1.90815 0.00006 0.00000 0.00052 0.00052 1.90867 A34 1.90913 -0.00003 0.00000 -0.00046 -0.00046 1.90867 A35 2.07459 -0.00001 0.00000 0.00003 0.00003 2.07463 A36 3.62980 0.00005 0.00000 0.00045 0.00045 3.63025 A37 1.99156 0.00000 0.00000 0.00034 0.00034 1.99189 D1 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D2 -3.14126 0.00000 0.00000 -0.00033 -0.00033 3.14159 D3 -3.14131 0.00000 0.00000 -0.00028 -0.00028 3.14159 D4 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D5 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D6 3.14136 0.00000 0.00000 0.00023 0.00023 3.14159 D7 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 D8 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D9 2.12955 0.00000 0.00000 0.00003 0.00003 2.12959 D10 -2.12938 -0.00001 0.00000 -0.00020 -0.00020 -2.12959 D11 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D12 -1.01204 0.00001 0.00000 0.00003 0.00003 -1.01201 D13 1.01221 0.00000 0.00000 -0.00021 -0.00021 1.01201 D14 3.14152 0.00000 0.00000 0.00008 0.00008 3.14159 D15 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D16 3.14143 0.00000 0.00000 0.00016 0.00016 -3.14159 D17 3.14139 0.00000 0.00000 0.00020 0.00020 -3.14159 D18 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D19 -2.13036 0.00001 0.00000 0.00077 0.00077 -2.12959 D20 2.12854 0.00001 0.00000 0.00104 0.00104 2.12959 D21 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D22 1.01129 0.00001 0.00000 0.00072 0.00072 1.01201 D23 -1.01299 0.00001 0.00000 0.00099 0.00099 -1.01201 D24 3.14124 0.00000 0.00000 0.00035 0.00035 -3.14159 D25 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D30 -3.14152 0.00000 0.00000 -0.00008 -0.00008 3.14159 D31 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D32 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D33 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D34 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D35 -3.14154 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D36 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D37 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D38 1.99237 -0.00004 0.00000 -0.00047 -0.00047 1.99189 D39 -1.99170 0.00000 0.00000 -0.00020 -0.00020 -1.99189 D40 -2.12199 0.00001 0.00000 0.00024 0.00024 -2.12175 D41 -0.12948 -0.00003 0.00000 -0.00038 -0.00038 -0.12985 D42 2.16964 0.00001 0.00000 -0.00010 -0.00010 2.16954 D43 2.12126 0.00002 0.00000 0.00049 0.00049 2.12175 D44 -2.16942 -0.00002 0.00000 -0.00012 -0.00012 -2.16954 D45 0.12970 0.00001 0.00000 0.00015 0.00015 0.12985 D46 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D47 -1.99202 0.00001 0.00000 0.00012 0.00012 -1.99189 D48 2.12215 0.00001 0.00000 -0.00040 -0.00040 2.12175 D49 0.12983 0.00002 0.00000 0.00003 0.00003 0.12985 D50 -2.12092 -0.00002 0.00000 -0.00083 -0.00083 -2.12175 D51 2.16994 -0.00001 0.00000 -0.00040 -0.00040 2.16954 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001338 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.238833D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4024 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3957 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.1099 -DE/DX = 0.0 ! ! R14 R(7,16) 1.11 -DE/DX = 0.0 ! ! R15 R(7,17) 1.7794 -DE/DX = 0.0001 ! ! R16 R(8,14) 1.1098 -DE/DX = 0.0 ! ! R17 R(8,15) 1.11 -DE/DX = 0.0 ! ! R18 R(8,17) 1.7797 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1318 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4225 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4457 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1327 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.4277 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4396 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3995 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4156 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1849 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4678 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5349 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9974 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4687 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9967 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5346 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3996 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.4162 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1841 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5772 -DE/DX = 0.0 ! ! A20 A(1,7,16) 111.5596 -DE/DX = 0.0 ! ! A21 A(1,7,17) 105.2582 -DE/DX = 0.0 ! ! A22 A(13,7,16) 104.107 -DE/DX = 0.0 ! ! A23 A(13,7,17) 112.2646 -DE/DX = 0.0 ! ! A24 A(16,7,17) 112.2572 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.5714 -DE/DX = 0.0 ! ! A26 A(2,8,15) 111.5628 -DE/DX = 0.0 ! ! A27 A(2,8,17) 105.2486 -DE/DX = 0.0 ! ! A28 A(14,8,15) 104.1097 -DE/DX = 0.0 ! ! A29 A(14,8,17) 112.2876 -DE/DX = 0.0 ! ! A30 A(15,8,17) 112.244 -DE/DX = 0.0 ! ! A31 A(7,17,8) 98.643 -DE/DX = 0.0 ! ! A32 A(7,17,18) 109.3717 -DE/DX = 0.0 ! ! A33 A(7,17,19) 109.329 -DE/DX = 0.0001 ! ! A34 A(8,17,18) 109.3854 -DE/DX = 0.0 ! ! A35 A(18,17,19) 118.8654 -DE/DX = 0.0 ! ! A36 L(8,17,19,7,-1) 207.972 -DE/DX = 0.0 ! ! A37 L(8,17,19,7,-2) 114.1077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0158 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0188 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.016 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0123 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9867 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0125 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0135 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0144 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -122.0047 -DE/DX = 0.0 ! ! D11 D(2,1,7,17) -0.0046 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9855 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 57.9955 -DE/DX = 0.0 ! ! D14 D(6,1,7,17) 179.9956 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0082 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -180.0091 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -180.0114 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0123 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0607 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 121.9566 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -0.0231 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.9424 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -58.0403 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) -180.02 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0027 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9996 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -180.0018 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.0005 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0061 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0044 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0039 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0021 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0015 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.9975 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9968 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.0042 -DE/DX = 0.0 ! ! D37 D(1,7,17,8) -0.0081 -DE/DX = 0.0 ! ! D38 D(1,7,17,18) 114.1543 -DE/DX = 0.0 ! ! D39 D(1,7,17,19) -114.1159 -DE/DX = 0.0 ! ! D40 D(13,7,17,8) -121.5809 -DE/DX = 0.0 ! ! D41 D(13,7,17,18) -7.4184 -DE/DX = 0.0 ! ! D42 D(13,7,17,19) 124.3114 -DE/DX = 0.0 ! ! D43 D(16,7,17,8) 121.539 -DE/DX = 0.0 ! ! D44 D(16,7,17,18) -124.2986 -DE/DX = 0.0 ! ! D45 D(16,7,17,19) 7.4313 -DE/DX = 0.0 ! ! D46 D(2,8,17,7) 0.0175 -DE/DX = 0.0 ! ! D47 D(2,8,17,18) -114.1342 -DE/DX = 0.0 ! ! D48 D(14,8,17,7) 121.5902 -DE/DX = 0.0 ! ! D49 D(14,8,17,18) 7.4384 -DE/DX = 0.0 ! ! D50 D(15,8,17,7) -121.5198 -DE/DX = 0.0 ! ! D51 D(15,8,17,18) 124.3285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|SJH115|18-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-4.5914210569,-0.5164978299,0.0500295992|C,- 3.1787733347,-0.5314325304,-0.0851323552|C,-2.4681603933,0.6659041892, -0.1338565088|C,-3.1614882529,1.8818870001,-0.0483667791|C,-4.55082856 92,1.8965759673,0.084334998|C,-5.2731417315,0.6955566971,0.1341891505| C,-5.2444827219,-1.8557860916,0.0913646971|C,-2.5578574931,-1.88409484 88,-0.1661373722|H,-1.3846900844,0.6598219012,-0.237287111|H,-2.608017 0703,2.8194738769,-0.0862296791|H,-5.0816880918,2.8456362154,0.1500067 406|H,-6.3564972307,0.7124169251,0.2377101164|H,-5.82921112,-1.9961602 125,1.0242626586|H,-1.809389467,-2.0383700069,0.6386961894|H,-1.977214 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