Gaussian 09 GINC-KIMIK2035 CBGUSER 000077279 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2840999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:36SSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22369.inp" -scrdir="/scratch/" chk=000077279.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21 3 4 7 8 5 6 7 9 22 10 12 11 13 16 23 17 24 18 25 19 26 16 18 20 17 19 21 27 28 29 30 31 32 33 34 35 36 1.4561 1.456 1.7134 1.7458 1.4506 1.4498 1.709 1.7654 1.028 1.3949 1.395 1.3853 1.3853 1.3948 1.0858 1.3948 1.0853 1.3949 1.0863 1.395 1.0855 1.3947 1.3949 1.4915 1.3947 1.395 1.4915 1.0868 1.0868 1.0868 1.0869 1.0953 1.0953 1.0945 1.0946 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 5 5 5 6 6 7 1 1 2 1 1 10 2 2 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 14 14 14 31 31 32 15 15 15 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 7 8 7 8 8 6 7 9 7 9 9 2 22 22 10 12 12 11 13 13 16 23 23 17 24 24 18 25 25 19 26 26 18 20 20 19 21 21 14 27 27 15 28 28 14 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 119.4758 108.4661 107.0304 109.0762 108.8199 102.6675 120.2787 108.9603 106.2932 109.625 108.0884 102.0026 125.8333 116.917 117.1363 119.9784 120.0326 119.989 119.2774 119.3286 121.3941 120.0111 121.5471 118.4404 119.3063 121.8748 118.8188 119.9973 121.1806 118.8211 119.2932 121.908 118.7964 120.003 120.0123 119.9847 120.0059 120.0107 119.9834 119.9987 119.3206 120.6804 119.9997 119.3115 120.6887 120.0009 119.3141 120.685 120.0008 119.3198 120.679 111.1322 111.1579 110.0684 106.987 108.7071 108.6872 110.0618 111.1577 111.144 108.6879 108.7009 106.9873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3 3 4 4 8 8 3 3 4 4 7 7 5 5 6 6 9 9 5 5 6 6 7 7 1 1 12 12 1 1 10 10 2 2 13 13 2 2 11 11 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 2 22 2 22 2 22 10 12 10 12 10 12 1 22 1 22 1 22 11 13 11 13 11 13 16 23 16 23 18 25 18 25 17 24 17 24 19 26 19 26 14 27 14 27 15 28 15 28 14 29 14 29 15 30 15 30 10 27 10 27 12 29 12 29 31 32 33 31 32 33 11 28 11 28 13 30 13 30 34 35 36 34 35 36 27.1058 -156.8952 158.7414 -25.2596 -85.9444 90.0546 -24.1078 155.9068 -154.5052 25.5095 89.9954 -89.99 153.8469 -22.1443 20.3342 -155.6569 -94.0472 89.9616 -155.9109 24.1001 -25.5135 154.4975 89.9962 -89.9927 -179.9803 0.4492 0.0051 -179.5655 179.9839 0.3615 -0.0015 -179.6239 -179.978 0.0693 0.0107 -179.942 179.9834 0.5526 -0.0053 -179.4361 -0.0065 -179.8082 179.5773 -0.2244 -0.0097 179.8917 179.9444 -0.1542 -0.0007 179.9708 179.6305 -0.3979 -0.0009 -179.7769 179.4477 -0.3283 0.0043 179.8033 -179.979 -0.1801 -0.0007 -179.9718 179.9826 0.0115 -149.2303 -30.1882 90.2866 30.7864 149.8284 -89.6967 0.0037 -179.8963 -179.9731 0.1269 0.0017 179.7746 179.9785 -0.2486 -90.2565 30.2147 149.2648 89.7667 -149.7621 -30.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 194 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67645 LenC2= 11213 LenP2D= 34175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.03D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00147 0.00272 0.00352 0.00753 0.01105 0.01635 0.01688 0.01715 0.01808 0.01917 0.02058 0.02142 0.02154 0.02158 0.02159 0.02162 0.02184 0.02190 0.02201 0.02230 0.02268 0.02403 0.02524 0.02638 0.06773 0.07195 0.07304 0.07349 0.08119 0.09487 0.10379 0.10798 0.11313 0.12245 0.13517 0.14645 0.15463 0.15708 0.15869 0.15957 0.15992 0.15996 0.16002 0.16011 0.16028 0.16033 0.16060 0.16125 0.16183 0.16347 0.16663 0.17143 0.18844 0.21770 0.21949 0.22060 0.22537 0.23265 0.23562 0.24114 0.24681 0.25104 0.25264 0.27362 0.27966 0.28463 0.33315 0.33660 0.34011 0.34205 0.34212 0.34278 0.34310 0.34358 0.34882 0.35177 0.35187 0.35201 0.35211 0.35251 0.35344 0.36070 0.36217 0.41982 0.42345 0.42773 0.43132 0.44058 0.44588 0.46473 0.46477 0.46521 0.46597 0.47403 0.47968 0.49380 0.50943 0.55717 0.69067 0.94191 0.98749 RFO step: Lambda=-1.08808344D-07. 1 2 3 0.00112094 0.00000149 0.00000000 0.00000144 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.06148 3.06759 3.64612 3.57719 3.07821 3.07312 3.64339 3.54755 1.98698 2.65567 2.65330 2.65269 2.65024 2.66626 2.06861 2.66620 2.06918 2.67031 2.06869 2.66975 2.06834 2.68762 2.68193 2.86680 2.68688 2.68232 2.86699 2.07114 2.07095 2.07033 2.07036 2.08382 2.08958 2.08984 2.08718 2.09196 2.08441 2.12592 1.82287 1.92955 1.79359 1.87250 1.90601 2.09945 1.79472 1.90492 1.94065 1.92594 1.76545 2.08677 1.87719 1.82555 2.08178 2.03503 2.16587 2.07490 2.03807 2.17011 2.04298 2.11817 2.12170 2.04153 2.11690 2.12422 2.04844 2.10572 2.12896 2.04596 2.10589 2.13133 2.07255 2.09959 2.11105 2.07344 2.10111 2.10860 2.12104 2.07468 2.08745 2.11989 2.07568 2.08757 2.11549 2.07923 2.08846 2.11534 2.07984 2.08799 1.95001 1.93890 1.93864 1.88310 1.88236 1.86750 1.94430 1.93384 1.94936 1.86899 1.88702 1.87697 0.75794 2.83318 2.99288 -1.21506 -1.30630 0.76895 -0.70490 2.40403 -3.05982 0.04911 1.29131 -1.88294 2.64808 0.54669 0.37875 -1.72264 -1.66616 2.51563 -3.13180 -0.00477 -0.78816 2.33887 1.26748 -1.88867 3.11109 -0.05766 0.00476 3.11920 -3.11193 0.01708 -0.00474 3.12427 3.11482 -0.06123 -0.01103 3.09610 -3.11112 0.02695 0.01503 -3.13008 -0.00166 3.13421 -3.11604 0.01983 -0.00147 3.12991 -3.10845 0.02293 0.00159 3.13935 -3.12724 0.01052 -0.00662 3.13914 3.13855 0.00113 -0.00117 -3.13699 -3.14159 0.00578 0.00121 -3.13654 -3.14157 0.00387 -3.12978 -1.02589 1.05065 0.01302 2.11691 -2.08974 0.00901 -3.12231 -3.12366 0.02821 -0.00479 3.13261 3.12783 -0.01795 -0.75212 1.32668 -2.86432 2.39858 -1.80580 0.28639 -0.00012 -0.00007 -0.00001 0.00001 0.00020 -0.00011 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 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-0.00005 -0.00012 0.00043 -0.00006 0.00049 -0.00026 0.00029 0.00050 0.00046 0.00046 0.00042 0.00083 0.00079 0.00007 0.00013 -0.00004 0.00002 0.00000 -0.00008 0.00010 0.00003 -0.00004 -0.00011 0.00000 -0.00007 0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00001 -0.00009 -0.00006 0.00002 0.00002 0.00009 0.00009 -0.00010 -0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00003 0.00001 0.00018 0.00016 0.00003 -0.00002 -0.00012 -0.00016 0.00229 0.00241 0.00241 0.00245 0.00256 0.00256 -0.00003 -0.00003 -0.00012 -0.00011 0.00003 0.00005 0.00011 0.00013 -0.00378 -0.00385 -0.00367 -0.00387 -0.00394 -0.00376 3.06123 3.06757 3.64624 3.57725 3.07832 3.07300 3.64352 3.54748 1.98695 2.65570 2.65328 2.65281 2.65014 2.66625 2.06862 2.66610 2.06916 2.67033 2.06869 2.66986 2.06834 2.68766 2.68191 2.86679 2.68703 2.68220 2.86700 2.07114 2.07095 2.07033 2.07036 2.08383 2.08956 2.08988 2.08721 2.09194 2.08439 2.12598 1.82264 1.92951 1.79384 1.87245 1.90603 2.09935 1.79449 1.90491 1.94100 1.92607 1.76528 2.08643 1.87713 1.82524 2.08169 2.03512 2.16587 2.07488 2.03808 2.17012 2.04299 2.11816 2.12170 2.04152 2.11684 2.12430 2.04843 2.10570 2.12899 2.04596 2.10592 2.13130 2.07255 2.09957 2.11106 2.07344 2.10093 2.10878 2.12102 2.07471 2.08744 2.11989 2.07574 2.08751 2.11549 2.07922 2.08846 2.11534 2.07978 2.08805 1.95002 1.93897 1.93860 1.88316 1.88229 1.86748 1.94420 1.93392 1.94939 1.86895 1.88697 1.87705 0.75762 2.83217 2.99266 -1.21598 -1.30645 0.76810 -0.70476 2.40427 -3.05969 0.04934 1.29116 -1.88299 2.64796 0.54712 0.37870 -1.72214 -1.66642 2.51592 -3.13131 -0.00431 -0.78770 2.33930 1.26831 -1.88788 3.11116 -0.05753 0.00473 3.11922 -3.11193 0.01700 -0.00464 3.12430 3.11478 -0.06134 -0.01103 3.09603 -3.11109 0.02694 0.01503 -3.13013 -0.00169 3.13420 -3.11612 0.01976 -0.00145 3.12993 -3.10836 0.02302 0.00149 3.13930 -3.12726 0.01055 -0.00663 3.13911 3.13859 0.00114 -0.00114 -3.13698 -3.14141 0.00593 0.00124 -3.13655 3.14150 0.00371 -3.12748 -1.02348 1.05306 0.01546 2.11947 -2.08718 0.00897 -3.12234 -3.12378 0.02810 -0.00476 3.13266 3.12794 -0.01781 -0.75590 1.32283 -2.86799 2.39472 -1.80974 0.28263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000021 0.007285 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.981777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21 3 4 7 8 5 6 7 9 22 10 12 11 13 16 23 17 24 18 25 19 26 16 18 20 17 19 21 27 28 29 30 31 32 33 34 35 36 1.6201 1.6233 1.9294 1.893 1.6289 1.6262 1.928 1.8773 1.0515 1.4053 1.4041 1.4037 1.4024 1.4109 1.0947 1.4109 1.095 1.4131 1.0947 1.4128 1.0945 1.4222 1.4192 1.517 1.4218 1.4194 1.5171 1.096 1.0959 1.0956 1.0956 1.1027 1.1058 1.1059 1.1045 1.107 1.103 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 7 5 5 5 6 6 7 1 1 2 1 1 10 2 2 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 14 14 14 31 31 32 15 15 15 34 34 35 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 7 8 7 8 8 6 7 9 7 9 9 2 22 22 10 12 12 11 13 13 16 23 23 17 24 24 18 25 25 19 26 26 18 20 20 19 21 21 14 27 27 15 28 28 14 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.8063 104.4427 110.555 102.7649 107.2861 109.2064 120.2897 102.8296 109.1439 111.191 110.3482 101.1526 119.5631 107.5551 104.5963 119.2772 116.5987 124.0953 118.8833 116.7726 124.3384 117.0543 121.3622 121.5646 116.9709 121.2897 121.7089 117.3668 120.6487 121.9804 117.2247 120.6587 122.1163 118.7481 120.2976 120.9542 118.7993 120.3848 120.8139 121.5265 118.8706 119.6021 121.4606 118.9277 119.6091 121.2085 119.1311 119.66 121.2003 119.1661 119.6332 111.7276 111.0907 111.076 107.8939 107.8511 106.9996 111.4003 110.8011 111.6899 107.0854 108.1183 107.5423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3 3 4 4 8 8 3 3 4 4 7 7 5 5 6 6 9 9 5 5 6 6 7 7 1 1 12 12 1 1 10 10 2 2 13 13 2 2 11 11 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 2 22 2 22 2 22 10 12 10 12 10 12 1 22 1 22 1 22 11 13 11 13 11 13 16 23 16 23 18 25 18 25 17 24 17 24 19 26 19 26 14 27 14 27 15 28 15 28 14 29 14 29 15 30 15 30 10 27 10 27 12 29 12 29 31 32 33 31 32 33 11 28 11 28 13 30 13 30 34 35 36 34 35 43.4266 162.3293 171.4795 -69.6178 -74.8452 44.0575 -40.3879 137.7409 -175.3148 2.8139 73.9866 -107.8847 151.7239 31.3231 21.7009 -98.6998 -95.464 144.1352 -179.4391 -0.2732 -45.1583 134.0076 72.6213 -108.2127 178.2524 -3.3036 0.273 178.7171 -178.3004 0.9786 -0.2715 179.0075 178.466 -3.5082 -0.6322 177.3936 -178.2543 1.544 0.8613 -179.3405 -0.0949 179.5767 -178.5357 1.136 -0.0844 179.3307 -178.1013 1.3138 0.0909 179.8715 -179.1778 0.6028 -0.3793 179.8596 179.8256 0.0645 -0.067 -179.7363 -179.9997 0.331 0.0692 -179.7103 180.0014 0.222 -179.3229 -58.7791 60.1979 0.7459 121.2897 -119.7333 0.516 -178.8952 -178.9725 1.6164 -0.2744 179.4856 179.2117 -1.0282 -43.0933 76.013 -164.1132 137.4287 -103.465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:36SSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.047111 0.000000 1.456059 3.240594 0.000000 1.456017 4.188254 2.515245 0.000000 4.167315 1.450570 4.620877 5.154634 0.000000 3.235837 1.449778 2.962433 4.628090 2.515295 0.000000 1.713357 1.709036 2.576061 2.585773 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0.32133 0.37865 1.13254 0.85902 0.95854 1.02789 1.21148 1.21651 0.97994 0.42630 0.44415 0.28034 1.15926 0.83102 0.79778 0.87722 1.15360 0.99049 0.96433 0.48517 0.32901 0.35999 1.17422 0.81391 0.74757 0.52454 0.84951 0.88527 0.94076 -0.04785 0.17029 0.06202 1.17424 0.81388 0.74854 0.51624 0.84337 0.88385 0.94358 -0.06567 0.18680 0.05202 1.17437 0.81397 0.75872 0.52645 0.93660 0.78599 0.90256 0.04762 0.10787 0.13272 1.17435 0.81398 0.75737 0.52516 0.94000 0.78423 0.90857 0.05065 0.12266 0.12709 1.17436 0.81401 0.75499 0.52288 0.90651 0.81435 0.90774 -0.01812 0.19654 0.16929 1.17434 0.81401 0.75485 0.51893 0.91261 0.80767 0.91511 -0.02528 0.19851 0.17022 1.17441 0.81399 0.76582 0.34953 0.90631 0.79318 0.89155 -0.09925 0.07331 -0.15385 1.17440 0.81399 0.76544 0.34763 0.91165 0.78563 0.89528 -0.12141 0.10622 -0.16357 1.17435 0.81401 0.75310 0.54089 0.90617 0.82247 0.90770 0.06163 0.23352 0.17630 1.17435 0.81401 0.75323 0.53980 0.91072 0.81241 0.91235 0.06579 0.22737 0.17880 1.17435 0.81403 0.75284 0.53441 0.91493 0.81622 0.90564 0.14183 0.18136 0.14526 1.17435 0.81403 0.75277 0.53549 0.91927 0.81001 0.90670 0.14404 0.18469 0.14375 1.17414 0.81430 0.72554 0.71850 0.89112 0.92621 0.94178 0.15212 0.21819 0.24131 1.17414 0.81430 0.72550 0.71861 0.88554 0.93191 0.94135 0.14757 0.22230 0.24281 0.46956 0.12460 0.51025 0.19216 0.51079 0.19321 0.51488 0.21176 0.51444 0.20816 0.51814 0.22919 0.51835 0.22962 0.51861 0.23171 0.51879 0.23175 0.51302 0.25792 0.51286 0.25495 0.51030 0.24448 0.51034 0.24427 0.51300 0.25630 0.51311 0.25805 0.1419 -0.1780 1.4288 1.4468 -87.2570 -158.8729 -131.5858 -8.4387 0.0046 0.6607 38.6482 -32.9676 -5.6806 -8.4387 0.0046 0.6607 2.8963 -6.5090 -2.3651 -0.1348 -2.7115 1.0413 -0.6267 -0.5971 -20.4571 20.5323 -8193.2527 -1313.5509 -735.2129 -187.5917 -5.1177 -44.1810 1.4688 8.6361 2.2691 -1852.3937 -1625.1671 -363.3325 -6.4627 -10.5347 -8.9881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:36SSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.333267 0.000000 1.620065 3.498814 0.000000 1.623297 4.589505 2.834046 0.000000 4.532363 1.628921 5.027854 5.538331 0.000000 3.523146 1.626226 3.353788 5.072987 2.823146 0.000000 1.929446 1.927998 2.811868 2.782431 2.786628 2.937433 0.000000 1.892970 4.088323 2.891616 2.836298 5.063411 3.713353 3.115952 0.000000 4.161131 1.877283 3.773175 5.231036 2.860634 2.879572 2.939646 5.426285 0.000000 2.856599 4.033978 3.299620 4.131786 5.029830 3.133859 3.731775 1.405321 5.467164 0.000000 4.102192 2.835571 3.207051 5.175566 4.148082 3.306357 3.503514 5.497495 1.403745 5.538181 0.000000 2.816876 5.273869 4.030767 3.019158 6.033896 5.045084 4.032825 1.404066 6.647798 2.481637 6.763633 0.000000 5.358825 2.804092 5.115807 6.243741 3.056693 3.999738 3.864187 6.643270 1.402446 6.719295 2.481599 7.790912 0.000000 4.686261 6.225006 5.470098 5.374429 6.867294 5.437698 5.654311 2.794063 7.818092 2.472241 7.973877 2.467628 8.992175 0.000000 6.333081 4.666616 5.544958 7.108079 5.407960 5.446927 5.411190 7.867487 2.789879 7.967846 2.471074 9.067800 2.467456 10.385817 0.000000 4.158160 5.228726 4.655257 5.232925 6.008244 4.214617 5.003435 2.401944 6.771098 1.410926 6.891139 2.835695 7.978938 1.422228 9.311091 0.000000 5.319227 4.137682 4.313549 6.199890 5.258079 4.651265 4.751891 6.825693 2.399500 6.901026 1.410890 8.058661 2.836501 9.338301 1.421837 8.253573 0.000000 4.135583 6.224811 5.195125 4.425052 6.861617 5.761723 5.232164 2.406704 7.745067 2.842881 7.898599 1.413066 8.890082 1.419216 10.257477 2.445095 9.232382 0.000000 6.329577 4.119944 5.856839 7.108358 4.464146 5.162005 5.024664 7.768651 2.403254 7.869666 2.842305 8.929908 1.412773 10.211947 1.419425 9.170783 2.445586 10.085039 0.000000 6.203241 7.562937 6.938747 6.839278 8.082444 6.678485 7.112239 4.311081 9.208330 3.856197 9.389698 3.859114 10.356781 1.517045 11.801524 2.549730 10.757155 2.555468 11.601312 0.000000 7.687109 6.183414 6.801744 8.353466 6.874176 6.910799 6.863476 9.278907 4.306905 9.393904 3.856151 10.464188 3.857808 11.823093 1.517146 10.741223 2.550594 11.678088 2.553965 13.243000 0.000000 2.460117 2.417541 3.672800 3.032046 2.706144 3.396191 1.051466 3.139722 3.741505 3.816154 4.485911 3.799478 4.476246 5.379710 6.278115 4.903579 5.729109 4.894440 5.726366 6.770353 7.736811 0.000000 2.988788 3.428224 2.992348 4.504090 4.579435 2.244975 3.587789 2.185057 4.734733 1.094663 4.757390 3.468139 6.012289 3.469899 7.176893 2.192248 6.107398 3.937271 7.116803 4.740884 8.589952 3.878783 0.000000 3.456894 2.965966 2.285239 4.647441 4.506147 3.026098 3.368516 4.762625 2.183122 4.773739 1.094962 6.051369 3.466773 7.208177 3.470097 6.126503 2.193977 7.155719 3.936720 8.621538 4.743380 4.387807 4.009210 0.000000 2.908349 5.664780 4.265804 2.493967 6.377512 5.702901 4.124340 2.176430 6.894149 3.463363 6.999392 1.094701 7.968936 3.468837 9.181387 3.930044 8.218448 2.198562 9.051030 4.752158 10.532544 3.863056 4.357422 6.340813 0.000000 5.732250 2.900925 5.754429 6.568934 2.535336 4.230117 4.005555 6.860157 2.174924 6.933257 3.462390 7.928795 1.094518 9.062790 3.469471 8.108103 3.930674 8.964803 2.199557 10.375021 4.751661 4.374382 6.295810 4.354125 8.108925 0.000000 5.020676 5.606225 5.298659 6.224743 6.343293 4.367422 5.718876 3.397451 7.124615 2.164534 7.241963 3.931686 8.310791 2.182640 9.627877 1.095999 8.581067 3.439509 9.489341 2.752205 11.041515 5.659974 2.513338 6.494843 5.026008 8.432272 0.000000 5.688932 5.000224 4.466059 6.512178 6.247012 5.305742 5.457258 7.196535 3.395462 7.271554 2.165042 8.414232 3.932312 9.691728 2.182281 8.611053 1.095897 9.584559 3.439761 11.102706 2.753962 6.480689 6.485774 2.516744 8.560787 5.026426 8.929684 0.000000 4.985559 7.192841 6.123105 4.985014 7.734179 6.821295 6.072786 3.402178 8.712291 3.938445 8.883584 2.168941 9.819295 2.180205 11.207414 3.439983 10.199709 1.095571 11.016260 2.763781 12.618628 5.648211 5.032826 8.152136 2.526366 9.856496 4.347944 10.544267 0.000000 7.301661 4.972936 6.918307 7.997536 5.028894 6.084886 5.877464 8.732966 3.399385 8.848292 3.937887 9.855842 2.169073 11.148003 2.180118 10.125769 3.440073 11.007170 1.095589 12.521743 2.760731 6.478283 8.109608 5.032223 9.944600 2.528763 10.433836 4.347591 11.916522 0.000000 6.688491 8.293356 7.562983 7.086471 8.752788 7.547282 7.643661 4.833570 9.947590 4.651868 10.145453 4.073183 11.075126 2.180819 12.545876 3.472332 11.510304 2.662266 12.328617 1.102713 13.988914 7.223202 5.624168 9.380662 4.779555 11.065896 3.824158 11.855118 2.408599 13.236636 0.000000 6.688633 7.579454 7.445618 7.433499 7.920327 6.675959 7.334208 4.817997 9.309597 4.200962 9.618485 4.509892 10.379741 2.175178 11.974598 2.861597 11.007664 3.293266 11.671378 1.105759 13.442167 6.916535 4.964030 8.929886 5.432192 10.305695 2.793028 11.430945 3.543355 12.545209 1.785489 0.000000 6.675597 8.086221 7.190101 7.389857 8.743006 7.039075 7.731307 4.818692 9.638210 4.207363 9.690520 4.503240 10.848430 2.175099 12.135656 2.870864 11.020037 3.284273 12.038571 1.105898 13.538040 7.510018 4.982095 8.852206 5.418154 10.947908 2.813442 11.278151 3.526677 12.996466 1.785116 1.777851 0.000000 7.714359 6.679642 6.761004 8.240661 7.510673 7.385054 7.105659 9.392853 4.824617 9.606970 4.144567 10.525782 4.575381 12.009449 2.178179 10.980454 2.772330 11.783931 3.376080 13.456932 1.104487 8.026259 8.857579 4.878548 10.521035 5.522687 11.341453 2.619225 12.692547 3.671644 14.164504 13.742094 13.724059 0.000000 8.286262 6.640615 7.272169 9.090937 7.364650 7.161602 7.525162 9.770314 4.803249 9.741855 4.276972 11.020743 4.420645 12.204179 2.172577 11.044086 2.979221 12.173609 3.178096 13.579364 1.107018 8.415505 8.859552 5.094327 11.176877 5.305105 11.244685 3.017152 13.154340 3.356798 14.382967 13.749452 13.807682 1.778714 0.000000 8.346467 6.673125 7.612351 8.923665 7.136774 7.563630 7.340966 9.963439 4.829985 10.128172 4.641401 11.107722 4.083448 12.526504 2.180677 11.476073 3.458860 12.339442 2.678073 13.951802 1.103024 8.131619 9.352207 5.609486 11.129391 4.796613 11.797289 3.801513 13.255806 2.438587 14.674608 14.111689 14.307818 1.787253 1.782760 0.000000 0.6241520 0.1216693 0.1145661 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 240 240 240 240 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67645 LenC2= 10987 LenP2D= 33159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1691.51272116004 -1691.12330163626 0.389419523778 -1692.11960055826 -0.996298921999 -1692.15066255189 -0.031061993628 -1692.45629944993 -0.305636898038 -1692.49021870728 -0.033919257356 -1692.50086670295 -0.010647995667 -1692.50198314518 -0.001116442227 -1692.50201643876 -0.000033293589 -1692.50202547015 -0.000009031388 -1692.50200501734 0.000020452817 -1692.50200460323 0.000000414104 -1692.50200560243 -0.000000999197 -1692.50200577717 -0.000000174739 -1692.50200585087 -0.000000073707 -1692.50200585334 -0.000000002463 -1692.50200585371 -0.000000000376 -1692.50200585375 -0.000000000035 -1692.50200585377 -0.000000000022 -1692.50200585 19 1.689463958594e+03 -8.065892222707e+03 2.642379375273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.58182887e-02 -7.00376292e-02 5.62143856e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049164967 -0.085642134 0.020950501 -0.067939362 0.092783432 0.021876863 -0.070957922 0.015398067 -0.149979741 0.001394842 0.127672630 0.109496734 0.003552422 -0.130912815 0.120968032 0.076785441 -0.020158598 -0.155854749 0.001976032 0.003359141 0.044327456 0.044737024 -0.018651671 -0.002323634 -0.025309676 0.011223219 -0.004681090 -0.008887911 -0.003585496 -0.014004001 0.004581825 0.008549762 -0.016568228 -0.001778803 0.006424698 0.013088364 -0.004132339 -0.004593255 0.017480786 0.013776968 -0.008047884 -0.000731141 -0.014984854 0.003620357 -0.002562060 -0.006123752 0.001147266 -0.004240954 0.005737513 0.000734126 -0.005826054 -0.003264508 0.005176283 0.006324840 0.002500122 -0.004087099 0.007148198 0.005259143 -0.006493789 0.001422944 -0.008088085 -0.001286209 -0.002540494 -0.000779629 -0.000111132 -0.002682679 -0.007341885 0.001073911 -0.001965358 0.007318191 -0.000911571 -0.002604439 -0.003754472 0.005313272 0.003790389 0.004601781 -0.005420310 0.003448771 0.001793261 -0.003362289 -0.003911941 -0.002515799 0.002534367 -0.004305925 0.004396562 0.000051836 0.003642075 -0.004712771 -0.000814306 0.003238568 0.004463853 0.000520002 0.004420312 0.001697085 -0.003440661 -0.004815672 0.007116897 0.002877334 -0.003230519 -0.003834697 0.007091315 0.002004348 -0.001944553 0.002994375 -0.005056122 -0.004502912 -0.001026172 0.004255621 0.155854749 0.037299636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1692.63269459044 -1692.63317258309 -0.000477992656 -1692.63316738547 0.000005197626 -1692.63317276990 -0.000005384434 -1692.63329170067 -0.000118930770 -1692.63329183091 -0.000000130240 -1692.63329166527 0.000000165643 -1692.63329194481 -0.000000279540 -1692.63329204627 -0.000000101462 -1692.63329204794 -0.000000001665 -1692.63329204812 -0.000000000180 -1692.63329204821 -0.000000000095 -1692.63329204821 0.000000000003 -1692.63329204818 0.000000000034 -1692.63329205 14 1.686220879947e+03 -7.859189801993e+03 2.541794453176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.315458 -88.314166 -18.783200 -18.783125 -18.781800 -18.781601 -14.058236 -9.971016 -9.967617 -9.947740 -9.943701 -9.943063 -9.939134 -9.939124 -9.934947 -9.934588 -9.932501 -9.929902 -9.928134 -9.912045 -9.908393 -7.906271 -7.905153 -5.926160 -5.924955 -5.924392 -5.923561 -5.923545 -5.922182 -0.994220 -0.985871 -0.899101 -0.895920 -0.817575 -0.814043 -0.808882 -0.741401 -0.736409 -0.708335 -0.704076 -0.677344 -0.664423 -0.623461 -0.608405 -0.581613 -0.577827 -0.549353 -0.541025 -0.507354 -0.491087 -0.466648 -0.457918 -0.448101 -0.444270 -0.435027 -0.429671 -0.414017 -0.413564 -0.409178 -0.407745 -0.402919 -0.399655 -0.394974 -0.390871 -0.361938 -0.358179 -0.351659 -0.344222 -0.343395 -0.339292 -0.328809 -0.324861 -0.311759 -0.271362 -0.268368 -0.266041 -0.262682 -0.259896 -0.255872 -0.254820 -0.251898 -0.250352 -0.247736 -0.245288 -0.239154 -0.133740 -0.097476 -0.088532 -0.080686 -0.067139 -0.062431 -0.040668 -0.037470 -0.013029 -0.003176 0.000128 0.025234 0.067705 0.070292 0.076763 0.082366 0.085353 0.094329 0.098823 0.120234 0.124334 0.135238 0.139977 0.140512 0.143868 0.153222 0.154008 0.163026 0.166167 0.170571 0.174648 0.187761 0.197811 0.200577 0.205771 0.229253 0.233298 0.247058 0.249530 0.256125 0.265101 0.268765 0.274820 0.287017 0.295112 0.309704 0.315410 0.316839 0.322877 0.329372 0.333577 0.334000 0.339298 0.346125 0.350266 0.352261 0.358902 0.369507 0.374045 0.376425 0.383034 0.386552 0.390438 0.395830 0.399079 0.403882 0.405586 0.410858 0.412907 0.428122 0.448920 0.463325 0.468830 0.477246 0.489669 0.491907 0.493931 0.505731 0.508099 0.560001 0.563581 0.580317 0.594199 0.599683 0.602734 0.604802 0.611062 0.624054 0.633343 0.638282 0.652458 0.670110 0.685821 0.692315 0.705264 0.713981 0.723982 0.734057 0.756002 0.761782 0.777581 0.792568 0.799242 0.808218 0.825084 0.859053 0.864885 0.873976 0.879155 0.892357 0.900741 0.923205 0.935594 0.945219 0.968533 0.977754 0.982557 0.984602 1.008279 1.014348 1.035216 1.038954 1.047527 1.056801 1.064454 1.084086 1.088048 1.139115 1.183920 1.190721 1.209622 1.226472 1.260670 1.262747 1.321787 1.333045 1.403324 1.418040 1.443592 1.452826 1.527345 1.590416 5.019249 5.043395 5.061992 5.080852 5.090771 5.188638 7.263528 7.420635 22.262119 22.270083 22.505042 22.509653 22.546059 22.550648 22.588908 22.592304 22.630379 22.634299 22.677951 22.681837 22.756139 22.760913 31.370424 41.400426 41.407604 41.438321 41.441212 191.491121 191.660918 121.098327 121.098206 29.118377 29.118644 29.118697 29.118767 22.047153 15.953505 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74106 1.22734 0.97811 1.00511 1.14675 0.59491 1.79703 1.79671 1.79640 0.20925 0.20965 0.20823 0.69960 0.68933 0.70225 0.45928 0.44876 0.30640 0.74107 1.22732 0.97840 1.00462 1.15034 0.59917 1.79797 1.79588 1.79615 0.20938 0.20967 0.20833 0.70782 0.67972 0.69827 0.50394 0.44571 0.30838 1.13285 0.85892 0.97819 1.02264 1.14016 1.20549 0.91971 0.44307 0.48853 0.33633 1.13289 0.85885 0.98445 1.01357 1.23162 1.00825 1.01438 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1.17440 0.81405 0.75371 0.55694 0.90326 0.85778 0.84857 0.00785 0.22361 0.21171 1.17440 0.81406 0.75401 0.55241 0.92034 0.83564 0.85184 0.17246 0.15507 0.16546 1.17440 0.81406 0.75386 0.55077 0.92110 0.84161 0.84611 0.16499 0.15018 0.16602 1.17418 0.81433 0.72329 0.73538 0.87736 0.92535 0.93337 0.15646 0.22128 0.23603 1.17418 0.81433 0.72347 0.73419 0.87643 0.92724 0.93192 0.15410 0.22628 0.23625 0.48215 0.18026 0.50059 0.17694 0.50151 0.17997 0.50538 0.19789 0.50594 0.20284 0.51334 0.23807 0.51354 0.23943 0.51424 0.23802 0.51430 0.23970 0.51064 0.26021 0.50626 0.25366 0.50616 0.25365 0.50780 0.25639 0.50549 0.25209 0.51025 0.26054 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.983814 0.937866 -0.525886 -0.501456 -0.521445 -0.525383 -0.614600 -0.102967 -0.008641 -0.211512 -0.213292 -0.249635 -0.265095 0.456728 0.456795 -0.341914 -0.351879 -0.395694 -0.383115 -0.797029 -0.798403 0.337590 0.322468 0.318516 0.296729 0.291220 0.248592 0.247030 0.247743 0.246007 0.229148 0.240076 0.240190 0.235812 0.242418 0.229205 0.00000 3.38589380e-01 -3.59825749e-01 -4.47310076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8606 -0.9146 -1.1369 1.6940 -76.0043 -156.2597 -141.2865 -7.0053 2.7446 -1.9540 48.5126 -31.7429 -16.7697 -7.0053 2.7446 -1.9540 -0.5460 -7.7633 -71.1168 -0.3498 -9.2535 -30.1504 8.9753 -6.2485 -44.9201 29.8115 -8360.4129 -1550.8855 -865.0064 -181.6935 -5.8154 -112.8261 -18.3990 -15.0497 -20.1822 -1950.0717 -1833.0677 -428.6833 -6.2201 -9.9406 -38.7692 0 -1692.633292 6.561E-9 4.038E-5 36.067906,-23.6000567,-12.4678493,-5.2082568,2.0405603,-1.4527469 C01 [X(C14H15N1O4S2)] 0.3385894 -0.3598257 -0.4473101 @ -0.000044354 0.000045560 -0.000049082 0.000090853 0.000134757 -0.000228161 0.000058470 -0.000016777 0.000098439 -0.000016801 -0.000047420 -0.000049052 -0.000017796 -0.000155803 0.000124751 -0.000058590 0.000008171 0.000098797 -0.000009598 0.000027018 0.000012882 -0.000020060 0.000009314 -0.000001428 -0.000008657 -0.000017364 0.000043079 0.000015995 -0.000003870 -0.000012958 -0.000029771 0.000037169 -0.000026757 0.000015417 -0.000008634 0.000005196 0.000035103 -0.000005547 0.000001469 0.000000117 -0.000011128 -0.000017513 -0.000012139 -0.000017386 0.000023364 -0.000000321 -0.000002494 0.000011666 0.000043299 -0.000004329 -0.000005381 -0.000006347 0.000020817 -0.000002532 -0.000017177 0.000027908 -0.000015185 -0.000005843 0.000001796 -0.000004626 -0.000001071 -0.000016082 -0.000048289 -0.000012211 -0.000000690 -0.000021443 -0.000004032 0.000002837 0.000000161 0.000012109 -0.000007864 0.000005800 -0.000000829 0.000004621 -0.000001652 -0.000004714 -0.000002478 0.000003315 0.000001565 0.000003726 -0.000002600 -0.000009685 -0.000008473 -0.000003417 0.000001841 0.000005751 -0.000001283 0.000005274 -0.000016108 0.000005189 0.000004111 0.000003372 0.000003776 0.000002999 0.000005036 0.000000674 0.000002193 0.000007407 -0.000000796 0.000000685 0.000001066 0.000020082 -0.000002762 0.000000113 0.000023101 -0.000007273 -0.000003993 0.000010416 310.2840999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:36SSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000077279 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H15NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2840999999998 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:36SSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24389.inp" -scrdir="/scratch/" chk=000077279-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077279 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000284 0.000044 0.127737 0.028725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.299521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1938.5411100255 256 588 256 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:36SSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.333267 0.000000 1.620065 3.498815 0.000000 1.623298 4.589506 2.834047 0.000000 4.532363 1.628920 5.027854 5.538331 0.000000 3.523146 1.626227 3.353788 5.072988 2.823147 0.000000 1.929446 1.927998 2.811869 2.782432 2.786627 2.937434 0.000000 1.892970 4.088323 2.891617 2.836298 5.063411 3.713353 3.115952 0.000000 4.161130 1.877283 3.773175 5.231037 2.860635 2.879572 2.939646 5.426286 0.000000 2.856599 4.033979 3.299620 4.131787 5.029830 3.133860 3.731776 1.405320 5.467165 0.000000 4.102192 2.835571 3.207051 5.175567 4.148082 3.306357 3.503514 5.497495 1.403745 5.538182 0.000000 2.816876 5.273869 4.030767 3.019158 6.033895 5.045083 4.032825 1.404066 6.647798 2.481637 6.763633 0.000000 5.358824 2.804092 5.115807 6.243742 3.056693 3.999739 3.864186 6.643270 1.402446 6.719296 2.481599 7.790912 0.000000 4.686261 6.225006 5.470098 5.374429 6.867293 5.437697 5.654311 2.794063 7.818092 2.472240 7.973878 2.467628 8.992175 0.000000 6.333081 4.666616 5.544957 7.108080 5.407961 5.446927 5.411190 7.867487 2.789879 7.967846 2.471073 9.067799 2.467456 10.385816 0.000000 4.158160 5.228726 4.655258 5.232926 6.008244 4.214617 5.003436 2.401944 6.771099 1.410925 6.891139 2.835696 7.978938 1.422228 9.311091 0.000000 5.319227 4.137682 4.313549 6.199891 5.258080 4.651265 4.751891 6.825693 2.399500 6.901026 1.410890 8.058661 2.836501 9.338301 1.421837 8.253574 0.000000 4.135583 6.224811 5.195126 4.425052 6.861616 5.761722 5.232164 2.406704 7.745066 2.842880 7.898599 1.413066 8.890082 1.419216 10.257476 2.445095 9.232382 0.000000 6.329576 4.119943 5.856838 7.108358 4.464147 5.162005 5.024663 7.768650 2.403254 7.869666 2.842304 8.929908 1.412773 10.211947 1.419426 9.170783 2.445585 10.085039 0.000000 6.203241 7.562937 6.938747 6.839278 8.082444 6.678485 7.112239 4.311081 9.208330 3.856197 9.389698 3.859114 10.356781 1.517045 11.801524 2.549730 10.757155 2.555468 11.601311 0.000000 7.687108 6.183414 6.801744 8.353466 6.874176 6.910799 6.863476 9.278907 4.306905 9.393904 3.856151 10.464188 3.857808 11.823093 1.517146 10.741223 2.550594 11.678088 2.553966 13.243000 0.000000 2.460117 2.417542 3.672801 3.032047 2.706143 3.396191 1.051467 3.139722 3.741505 3.816155 4.485911 3.799478 4.476246 5.379709 6.278115 4.903579 5.729110 4.894440 5.726366 6.770353 7.736812 0.000000 2.988788 3.428224 2.992348 4.504090 4.579434 2.244975 3.587789 2.185057 4.734733 1.094663 4.757391 3.468139 6.012290 3.469898 7.176894 2.192248 6.107398 3.937270 7.116803 4.740883 8.589952 3.878783 0.000000 3.456893 2.965966 2.285238 4.647441 4.506147 3.026098 3.368516 4.762625 2.183122 4.773740 1.094962 6.051369 3.466773 7.208177 3.470096 6.126503 2.193977 7.155719 3.936719 8.621538 4.743380 4.387807 4.009211 0.000000 2.908350 5.664780 4.265805 2.493967 6.377511 5.702901 4.124340 2.176431 6.894149 3.463364 6.999393 1.094701 7.968936 3.468837 9.181387 3.930045 8.218449 2.198563 9.051030 4.752158 10.532544 3.863056 4.357422 6.340813 0.000000 5.732249 2.900924 5.754429 6.568934 2.535336 4.230118 4.005554 6.860157 2.174924 6.933257 3.462390 7.928794 1.094519 9.062790 3.469472 8.108103 3.930674 8.964802 2.199558 10.375020 4.751661 4.374382 6.295809 4.354124 8.108925 0.000000 5.020676 5.606226 5.298660 6.224744 6.343292 4.367422 5.718877 3.397451 7.124615 2.164534 7.241963 3.931686 8.310791 2.182640 9.627877 1.095999 8.581067 3.439509 9.489341 2.752205 11.041515 5.659973 2.513338 6.494843 5.026009 8.432272 0.000000 5.688931 5.000224 4.466058 6.512178 6.247012 5.305742 5.457258 7.196534 3.395461 7.271554 2.165041 8.414232 3.932312 9.691727 2.182280 8.611052 1.095897 9.584558 3.439761 11.102705 2.753962 6.480689 6.485775 2.516744 8.560787 5.026426 8.929684 0.000000 4.985560 7.192842 6.123106 4.985014 7.734179 6.821295 6.072787 3.402178 8.712292 3.938444 8.883585 2.168941 9.819296 2.180205 11.207414 3.439984 10.199710 1.095571 11.016260 2.763780 12.618628 5.648212 5.032826 8.152136 2.526366 9.856496 4.347944 10.544267 0.000000 7.301661 4.972935 6.918307 7.997537 5.028894 6.084886 5.877464 8.732966 3.399385 8.848293 3.937887 9.855842 2.169073 11.148003 2.180118 10.125769 3.440073 11.007170 1.095589 12.521742 2.760731 6.478283 8.109608 5.032223 9.944599 2.528763 10.433836 4.347591 11.916522 0.000000 6.688491 8.293356 7.562984 7.086471 8.752787 7.547282 7.643662 4.833570 9.947591 4.651867 10.145454 4.073183 11.075126 2.180819 12.545876 3.472332 11.510304 2.662266 12.328617 1.102713 13.988914 7.223202 5.624168 9.380662 4.779555 11.065896 3.824158 11.855118 2.408599 13.236636 0.000000 6.688633 7.579454 7.445618 7.433500 7.920326 6.675958 7.334208 4.817997 9.309597 4.200962 9.618485 4.509892 10.379741 2.175179 11.974597 2.861597 11.007664 3.293267 11.671378 1.105760 13.442167 6.916535 4.964029 8.929886 5.432192 10.305694 2.793028 11.430944 3.543355 12.545209 1.785490 0.000000 6.675597 8.086222 7.190101 7.389857 8.743006 7.039075 7.731308 4.818692 9.638211 4.207362 9.690520 4.503240 10.848430 2.175099 12.135656 2.870864 11.020037 3.284273 12.038571 1.105898 13.538040 7.510018 4.982095 8.852206 5.418154 10.947908 2.813442 11.278151 3.526677 12.996466 1.785116 1.777852 0.000000 7.714359 6.679642 6.761004 8.240662 7.510673 7.385054 7.105659 9.392853 4.824617 9.606970 4.144567 10.525782 4.575381 12.009448 2.178178 10.980454 2.772329 11.783930 3.376080 13.456931 1.104487 8.026259 8.857579 4.878548 10.521035 5.522687 11.341453 2.619225 12.692547 3.671644 14.164504 13.742094 13.724059 0.000000 8.286261 6.640615 7.272168 9.090937 7.364650 7.161601 7.525161 9.770314 4.803249 9.741855 4.276971 11.020743 4.420645 12.204178 2.172577 11.044086 2.979220 12.173608 3.178096 13.579364 1.107019 8.415505 8.859552 5.094326 11.176877 5.305106 11.244684 3.017151 13.154340 3.356798 14.382967 13.749451 13.807681 1.778714 0.000000 8.346467 6.673124 7.612350 8.923665 7.136774 7.563630 7.340966 9.963439 4.829985 10.128172 4.641400 11.107722 4.083448 12.526504 2.180677 11.476073 3.458859 12.339442 2.678073 13.951802 1.103024 8.131619 9.352207 5.609485 11.129392 4.796614 11.797289 3.801513 13.255806 2.438588 14.674608 14.111689 14.307818 1.787252 1.782761 0.000000 C14H15NO4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2840999999998 AuxInfo=1/0/N:20,21,16,18,17,19,10,12,11,13,14,15,8,9,7,3,4,5,6,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17,18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1/rA:36SSO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s2;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s7;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6241519 0.1216693 0.1145662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 67645 LenC2= 10987 LenP2D= 33159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.25D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1691.56620618142 -1690.32229054913 1.243915632288 -1691.63307485419 -1.310784305059 -1691.73161526466 -0.098540410470 -1692.40962086252 -0.678005597855 -1692.46875301136 -0.059132148839 -1692.58762387366 -0.118870862302 -1692.62622111988 -0.038597246221 -1692.62910523805 -0.002884118167 -1692.63263513515 -0.003529897104 -1692.63315590077 -0.000520765619 -1692.63316600291 -0.000010102141 -1692.63318314413 -0.000017141216 -1692.63328870602 -0.000105561898 -1692.63328517036 0.000003535663 -1692.63328919066 -0.000004020300 -1692.63328914222 0.000000048441 -1692.63328920655 -0.000000064334 -1692.63328926192 -0.000000055364 -1692.63328926271 -0.000000000796 -1692.63328926286 -0.000000000142 -1692.63328926298 -0.000000000125 -1692.63328926291 0.000000000069 -1692.63328926 23 1.686220940398e+03 -7.859189792568e+03 2.541794452882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587958. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 6.74D+02 8.15D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.34D+02 3.24D+00. 108 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.29D+00 2.18D-01. 108 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.96D-03 4.47D-03. 91 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 3.03D-07 4.27D-05. 15 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.93D-11 7.28D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.15D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.568 -7.599 187.176 1.915 -0.291 169.573 564.997 12.904 473.386 1.703 5.723 464.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2893.700S Fri Jun 9 21:47:47 2017 -88.31545 -88.31417 -18.78320 -18.78313 -18.78180 -18.78160 -14.05824 -9.97101 -9.96761 -9.94774 -9.94370 -9.94306 -9.93913 -9.93912 -9.93494 -9.93459 -9.93250 -9.92990 -9.92813 -9.91205 -9.90839 -7.90627 -7.90515 -5.92616 -5.92496 -5.92439 -5.92356 -5.92354 -5.92218 -0.99422 -0.98587 -0.89910 -0.89592 -0.81758 -0.81404 -0.80888 -0.74140 -0.73641 -0.70834 -0.70407 -0.67734 -0.66442 -0.62346 -0.60841 -0.58161 -0.57782 -0.54935 -0.54102 -0.50735 -0.49109 -0.46665 -0.45792 -0.44810 -0.44427 -0.43503 -0.42967 -0.41402 -0.41356 -0.40918 -0.40774 -0.40292 -0.39965 -0.39497 -0.39087 -0.36194 -0.35818 -0.35166 -0.34422 -0.34339 -0.33929 -0.32881 -0.32486 -0.31176 -0.27136 -0.26837 -0.26604 -0.26268 -0.25990 -0.25587 -0.25482 -0.25190 -0.25035 -0.24774 -0.24529 -0.23915 -0.13374 -0.09748 -0.08853 -0.08069 -0.06714 -0.06243 -0.04067 -0.03747 -0.01303 -0.00318 0.00013 0.02523 0.06770 0.07029 0.07676 0.08236 0.08535 0.09433 0.09882 0.12024 0.12434 0.13524 0.13998 0.14051 0.14387 0.15322 0.15401 0.16302 0.16617 0.17057 0.17465 0.18777 0.19781 0.20059 0.20577 0.22925 0.23330 0.24706 0.24954 0.25614 0.26510 0.26877 0.27483 0.28705 0.29510 0.30971 0.31540 0.31684 0.32288 0.32937 0.33358 0.33401 0.33930 0.34612 0.35026 0.35226 0.35891 0.36951 0.37405 0.37642 0.38303 0.38655 0.39044 0.39583 0.39908 0.40388 0.40558 0.41086 0.41290 0.42812 0.44892 0.46332 0.46883 0.47724 0.48967 0.49191 0.49393 0.50573 0.50811 0.56000 0.56357 0.58031 0.59420 0.59968 0.60274 0.60480 0.61106 0.62406 0.63334 0.63828 0.65245 0.67011 0.68582 0.69232 0.70527 0.71399 0.72398 0.73406 0.75600 0.76178 0.77759 0.79256 0.79924 0.80822 0.82508 0.85905 0.86488 0.87398 0.87916 0.89236 0.90074 0.92320 0.93559 0.94522 0.96853 0.97776 0.98256 0.98460 1.00828 1.01435 1.03521 1.03896 1.04753 1.05681 1.06445 1.08409 1.08805 1.13912 1.18392 1.19072 1.20962 1.22647 1.26067 1.26275 1.32180 1.33304 1.40332 1.41804 1.44359 1.45282 1.52735 1.59041 5.01925 5.04339 5.06200 5.08086 5.09077 5.18864 7.26353 7.42064 22.26212 22.27009 22.50504 22.50966 22.54606 22.55065 22.58891 22.59231 22.63038 22.63430 22.67795 22.68184 22.75614 22.76092 31.37042 41.40043 41.40760 41.43832 41.44121 191.49112 191.66092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.983853 0.937740 -0.525894 -0.501462 -0.521433 -0.525361 -0.614610 -0.102927 -0.008562 -0.211474 -0.213362 -0.249611 -0.265102 0.456703 0.456818 -0.341907 -0.351868 -0.395683 -0.383142 -0.797023 -0.798411 0.337594 0.322418 0.318549 0.296722 0.291224 0.248591 0.247021 0.247738 0.246011 0.229149 0.240075 0.240188 0.235814 0.242417 0.229206 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O O N C C C C C C C C C C C C C C 0.983853 0.937740 -0.525894 -0.501462 -0.521433 -0.525361 -0.277016 -0.102927 -0.008562 0.110944 0.105187 0.047111 0.026122 0.456703 0.456818 -0.093316 -0.104846 -0.147945 -0.137131 -0.087611 -0.090974 0.00000 3.32195987e-01 -3.79734697e-01 -4.35616099e-01 3.58567806e+02 -7.59885073e+00 1.87175842e+02 1.91533916e+00 -2.91397150e-01 1.69572922e+02 -17.3370 -10.1062 -3.7222 -0.0020 -0.0008 0.0018 4.1825 19.2141 22.3282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.0238 19.1944 22.0183 23.5578 32.6502 50.1841 61.4998 94.8957 106.3886 119.2794 124.3097 140.7966 160.3904 165.8078 208.5088 222.2954 238.2215 264.9546 279.2663 297.6501 306.8815 340.5597 358.0599 375.0142 378.8620 396.8672 405.8645 406.5780 419.7874 441.7178 469.2806 502.8778 509.4237 578.4698 582.1537 620.1403 620.3479 699.6623 705.2469 742.4460 774.7698 775.8299 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