Gaussian 09 GINC-KIMIK2076 CBGUSER 000016926 EM64L-G09RevD.01 22-Apr-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 383.22739999999976 0 1 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,21,22,11,12,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:34ClClSSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s7;s4s8;s5s7s9;s6s8s10;s7;s8;s11;s12;s15;s16;s1s17s19;s2s18s20;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2882.inp" -scrdir="/scratch/" chk=000016926.chk nprocshared=4 mem=3GB #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 000016926 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 35 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 22 9 11 10 12 13 14 11 13 15 12 14 16 10 13 14 17 18 19 23 20 24 21 25 22 26 21 27 22 28 29 30 31 32 33 34 1.7229 1.7228 1.733 1.7732 1.733 1.7732 1.2175 1.2175 1.3937 1.4684 1.387 1.3937 1.4684 1.387 1.3344 1.4878 1.4876 1.3875 1.3875 1.3951 1.4903 1.3952 1.4902 1.3981 1.0865 1.3981 1.0865 1.4026 1.0882 1.4027 1.0882 1.0958 1.0948 1.0948 1.0948 1.0957 1.0948 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 9 10 11 11 13 12 12 14 3 3 10 4 4 9 3 3 7 4 4 8 5 5 7 6 6 8 7 7 19 8 8 20 11 11 21 12 12 22 15 15 21 16 16 22 1 1 17 2 2 18 15 15 15 29 29 30 16 16 16 32 32 33 3 4 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 12 13 15 15 14 16 16 10 13 13 9 14 14 7 17 17 8 18 18 7 9 9 8 10 10 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 22 28 28 17 19 19 18 20 20 29 30 31 30 31 31 32 33 34 33 34 34 91.5947 91.5928 112.5738 121.9911 125.435 112.57 121.997 125.433 124.9324 112.3464 122.7212 124.9219 112.3441 122.734 113.5304 126.4136 120.0559 113.5304 126.4136 120.0559 124.9857 125.0597 109.9546 124.9862 125.0512 109.9626 118.0239 122.9436 119.0326 118.0156 122.9526 119.0318 118.7696 120.5121 120.7183 118.7723 120.5173 120.7104 120.4906 120.0151 119.4944 120.497 120.0126 119.4904 119.6748 119.6563 120.6689 119.6764 119.6614 120.6621 111.7985 110.6079 110.6012 106.9937 106.9958 109.7112 110.6044 111.8044 110.6078 106.9997 109.6986 106.993 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 D85 D86 D87 D88 11 11 9 9 12 12 10 10 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 3 3 13 13 3 3 10 10 4 4 9 9 3 3 7 7 4 4 8 8 7 7 23 23 7 7 7 19 19 19 8 8 24 24 8 8 8 20 20 20 11 11 25 25 12 12 26 26 15 15 27 27 16 16 28 28 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 11 11 10 10 12 12 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 13 7 17 9 14 8 18 3 17 3 17 5 9 5 9 19 23 19 23 4 18 4 18 6 10 6 10 20 24 20 24 4 14 4 14 5 7 5 7 6 8 6 8 21 25 21 25 22 26 22 26 21 27 21 27 29 30 31 29 30 31 22 28 22 28 32 33 34 32 33 34 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 179.9899 -0.0089 0.0036 -179.9683 179.99 -0.0048 0.0036 -179.9683 0.0028 179.9767 -179.9589 0.015 179.9644 -0.0093 -0.0755 179.9509 -0.0241 179.9915 -179.9807 0.0349 -0.0014 179.9725 -179.9589 0.015 179.9576 -0.0021 -0.0867 179.9536 -0.0241 179.9961 -179.9759 0.0443 0.0079 -179.998 -179.9934 0.0008 -179.9617 0.0119 0.0394 -179.987 -179.9548 0.0048 0.0503 -179.99 179.9655 -0.0238 -0.0047 -179.9941 179.9702 -0.0238 -0.0001 -179.9941 0.0235 -179.979 -179.9915 0.0059 -179.9931 -60.8702 60.8858 0.0227 119.1456 -119.0984 0.0188 -179.979 179.9994 0.0015 60.874 -179.9941 -60.8683 -119.1056 0.0264 119.1521 179.9846 0.0046 -0.0262 179.9938 179.9885 -0.0049 -0.0176 179.9891 -179.9943 -0.0143 0.0083 179.9883 -179.998 -0.0047 -0.0002 179.9932 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 197 204 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 34 34 34 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= 16290 NPrTT= 80730 LenC2= 12639 LenP2D= 38518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.90D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00894 0.00895 0.01031 0.01032 0.01071 0.01073 0.01640 0.01640 0.01702 0.01702 0.01745 0.01746 0.01919 0.01920 0.01987 0.01987 0.02081 0.02081 0.02108 0.02109 0.02115 0.02116 0.02189 0.02190 0.02208 0.02208 0.02957 0.07197 0.07198 0.07342 0.07395 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16116 0.20211 0.23498 0.23567 0.23574 0.24452 0.24695 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25411 0.25763 0.27079 0.28067 0.30356 0.31464 0.32479 0.33052 0.33274 0.33418 0.33655 0.34097 0.34159 0.34260 0.34266 0.34269 0.34276 0.34626 0.35016 0.35023 0.35223 0.35235 0.35305 0.36335 0.40891 0.40908 0.43012 0.43021 0.44735 0.45178 0.45974 0.46006 0.47024 0.47147 0.47522 0.51101 0.53691 0.67863 0.90691 0.96505 RFO step: Lambda=-3.51396527D-05 EMin= 8.93659610D-03 1 2 3 0.00157857 0.00000409 0.00000000 0.00000156 0.00000082 0.00000082 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 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 D85 D86 D87 D88 3.43410 3.43410 3.47706 3.45460 3.47707 3.45460 2.38482 2.38482 2.67057 2.81351 2.69860 2.67057 2.81351 2.69860 2.61408 2.87261 2.87261 2.65049 2.65049 2.67900 2.85787 2.67900 2.85787 2.66563 2.06427 2.66563 2.06427 2.66319 2.06644 2.66319 2.06644 2.08274 2.08700 2.08700 2.08700 2.08274 2.08700 1.58868 1.58868 1.99691 2.09332 2.19295 1.99691 2.09332 2.19295 2.06848 1.92938 2.28532 2.06848 1.92938 2.28532 1.97554 2.15634 2.15130 1.97554 2.15634 2.15130 2.17151 2.17742 1.93426 2.17151 2.17741 1.93426 2.05234 2.13743 2.09342 2.05234 2.13742 2.09342 2.02074 2.14279 2.11965 2.02074 2.14279 2.11966 2.10128 2.09072 2.09119 2.10128 2.09072 2.09119 2.06457 2.07123 2.14738 2.06457 2.07123 2.14738 1.93453 1.94011 1.94008 1.90759 1.90759 1.83096 1.94008 1.93452 1.94011 1.90758 1.83098 1.90759 3.14091 -0.00097 0.00043 -3.14123 3.14076 -0.00114 0.00048 -3.14115 0.00027 -3.14126 3.14146 -0.00007 3.14096 -0.00101 -0.00021 3.14101 0.00012 -3.14150 3.14127 -0.00035 0.00035 -3.14121 3.14151 -0.00005 3.14121 -0.00122 0.00008 3.14083 0.00010 -3.14152 3.14121 -0.00041 0.00089 -3.14033 -3.14034 0.00162 -3.14069 0.00129 0.00057 -3.14065 -3.14091 0.00153 0.00033 -3.14042 -3.14154 0.00004 -0.00002 3.14156 -3.14158 0.00001 -0.00003 3.14157 -0.00009 3.14150 3.14152 -0.00007 -3.14123 -1.01594 1.01669 0.00034 2.12563 -2.12493 -0.00008 3.14151 3.14153 -0.00006 1.01670 -3.14124 -1.01595 -2.12492 0.00033 2.12561 -3.14154 0.00005 0.00007 -3.14153 -3.14153 0.00004 0.00006 -3.14155 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14158 0.00024 0.00024 -0.00101 0.00018 -0.00101 0.00018 0.00161 0.00161 0.00092 0.00073 0.00055 0.00092 0.00073 0.00055 -0.00119 -0.00002 -0.00002 0.00006 0.00005 0.00010 0.00026 0.00010 0.00026 0.00014 0.00021 0.00014 0.00021 0.00048 0.00008 0.00048 0.00008 0.00027 0.00001 0.00001 0.00001 0.00027 0.00001 -0.00009 -0.00009 -0.00020 -0.00011 0.00031 -0.00020 -0.00011 0.00031 0.00014 0.00083 -0.00097 0.00014 0.00083 -0.00097 -0.00003 0.00015 -0.00013 -0.00003 0.00015 -0.00013 0.00041 0.00011 -0.00052 0.00041 0.00011 -0.00052 -0.00004 0.00009 -0.00005 -0.00004 0.00009 -0.00005 0.00025 -0.00016 -0.00009 0.00025 -0.00016 -0.00009 0.00017 -0.00007 -0.00010 0.00017 -0.00007 -0.00010 0.00007 0.00006 -0.00014 0.00007 0.00006 -0.00014 0.00000 0.00006 0.00006 -0.00017 -0.00017 0.00023 0.00006 0.00000 0.00006 -0.00017 0.00022 -0.00017 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00018 0.00000 -0.00018 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 0.00000 -0.00018 0.00018 0.00000 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00049 0.00049 0.00014 0.00026 0.00014 0.00026 0.00046 0.00046 0.00042 0.00081 0.00045 0.00042 0.00081 0.00045 0.00034 0.00061 0.00061 0.00037 0.00037 0.00043 0.00041 0.00043 0.00041 0.00021 0.00016 0.00021 0.00016 0.00036 0.00004 0.00036 0.00004 0.00012 0.00010 0.00010 0.00010 0.00012 0.00010 0.00061 0.00061 0.00010 -0.00028 0.00018 0.00010 -0.00028 0.00018 0.00003 -0.00042 0.00039 0.00003 -0.00042 0.00039 -0.00041 0.00027 0.00014 -0.00041 0.00027 0.00014 -0.00037 0.00025 0.00012 -0.00037 0.00026 0.00012 0.00007 -0.00018 0.00011 0.00007 -0.00018 0.00011 0.00015 -0.00002 -0.00013 0.00015 -0.00002 -0.00013 0.00016 0.00002 -0.00018 0.00016 0.00002 -0.00018 0.00013 0.00012 -0.00024 0.00013 0.00012 -0.00024 -0.00005 0.00024 0.00024 -0.00026 -0.00026 0.00008 0.00024 -0.00005 0.00024 -0.00026 0.00008 -0.00026 -0.00004 -0.00004 0.00002 0.00003 -0.00006 -0.00006 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 0.00004 -0.00005 0.00004 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 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0.00162 0.00166 -0.00058 -0.00084 -0.00045 -0.00032 -0.00019 -0.00005 -0.00190 0.00123 -0.00219 0.00094 0.00004 -0.00004 0.00034 0.00026 -0.00072 -0.00045 -0.00038 -0.00012 -0.00290 0.00198 -0.00326 0.00162 0.00010 -0.00002 0.00048 0.00036 -0.00005 -0.00010 -0.00003 -0.00007 0.00171 -0.00144 0.00169 -0.00146 0.00258 -0.00233 0.00262 -0.00229 0.00018 0.00013 0.00003 -0.00001 0.00035 0.00025 0.00006 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00005 -0.00220 0.00230 -0.00002 -0.00227 0.00222 -0.00003 -0.00002 0.00008 0.00009 0.00230 0.00007 -0.00218 0.00219 -0.00005 -0.00230 -0.00005 0.00001 0.00000 0.00005 -0.00008 0.00002 0.00002 0.00012 0.00003 -0.00002 0.00003 -0.00002 0.00007 -0.00003 0.00006 -0.00004 3.43544 3.43544 3.47449 3.45540 3.47450 3.45540 2.38653 2.38653 2.67227 2.81540 2.69965 2.67227 2.81540 2.69965 2.61297 2.87307 2.87307 2.65053 2.65053 2.67906 2.85845 2.67906 2.85845 2.66579 2.06481 2.66579 2.06481 2.66404 2.06664 2.66404 2.06664 2.08351 2.08706 2.08707 2.08706 2.08351 2.08706 1.58878 1.58878 1.99670 2.09291 2.19357 1.99670 2.09291 2.19357 2.06878 1.93104 2.28336 2.06878 1.93104 2.28336 1.97521 2.15702 2.15095 1.97522 2.15702 2.15095 2.17140 2.17874 1.93304 2.17140 2.17874 1.93304 2.05248 2.13719 2.09352 2.05248 2.13719 2.09352 2.02157 2.14212 2.11949 2.02157 2.14212 2.11950 2.10163 2.09067 2.09089 2.10163 2.09067 2.09089 2.06492 2.07144 2.14683 2.06492 2.07144 2.14683 1.93391 1.94072 1.94070 1.90583 1.90583 1.83396 1.94070 1.93391 1.94072 1.90582 1.83397 1.90583 -3.14124 0.00005 0.00008 3.14147 -3.14081 0.00052 -0.00010 3.14119 -0.00019 -3.14158 3.14128 -0.00012 3.13906 0.00022 -0.00240 -3.14123 0.00016 -3.14153 -3.14158 -0.00009 -0.00037 3.14153 3.14113 -0.00016 3.13831 0.00076 -0.00318 -3.14073 0.00020 -3.14154 -3.14150 -0.00005 0.00084 -3.14043 -3.14037 0.00155 -3.13898 -0.00016 0.00226 3.14108 -3.13834 -0.00081 0.00295 3.14048 -3.14136 0.00017 0.00001 3.14154 -3.14123 0.00026 0.00003 3.14152 -0.00009 3.14150 3.14159 0.00001 -3.14118 -1.01814 1.01899 0.00032 2.12336 -2.12270 -0.00011 3.14149 -3.14157 0.00003 1.01900 -3.14117 -1.01814 -2.12274 0.00028 2.12332 -3.14159 0.00005 0.00006 -3.14148 3.14157 0.00006 0.00008 -3.14143 -3.14155 -0.00001 0.00003 3.14158 -3.14153 -0.00002 0.00006 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001611 0.000315 0.006368 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924301e-05 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 23 23 23 24 24 24 21 22 9 11 10 12 13 14 11 13 15 12 14 16 10 13 14 17 18 19 23 20 24 21 25 22 26 21 27 22 28 29 30 31 32 33 34 1.8172 1.8172 1.84 1.8281 1.84 1.8281 1.262 1.262 1.4132 1.4888 1.428 1.4132 1.4888 1.428 1.3833 1.5201 1.5201 1.4026 1.4026 1.4177 1.5123 1.4177 1.5123 1.4106 1.0924 1.4106 1.0924 1.4093 1.0935 1.4093 1.0935 1.1021 1.1044 1.1044 1.1044 1.1021 1.1044 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = -0.001|-DE/DX = 0.0002|-DE/DX = 0.0016|-DE/DX = 0.0016|-DE/DX = 0.0009|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = 0.0009|-DE/DX = 0.0007|-DE/DX = 0.0005|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 9 10 11 11 13 12 12 14 3 3 10 4 4 9 3 3 7 4 4 8 5 5 7 6 6 8 7 7 19 8 8 20 11 11 21 12 12 22 15 15 21 16 16 22 1 1 17 2 2 18 15 15 15 29 29 30 16 16 16 32 32 33 3 4 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 12 13 15 15 14 16 16 10 13 13 9 14 14 7 17 17 8 18 18 7 9 9 8 10 10 19 23 23 20 24 24 21 25 25 22 26 26 21 27 27 22 28 28 17 19 19 18 20 20 29 30 31 30 31 31 32 33 34 33 34 34 91.0249 91.0248 114.4147 119.9384 125.6469 114.4146 119.9383 125.647 118.5154 110.5455 130.9391 118.5153 110.5454 130.9393 113.1901 123.5494 123.2605 113.1902 123.5492 123.2606 124.4185 124.7567 110.8248 124.4185 124.7566 110.8249 117.5904 122.4656 119.944 117.5906 122.4654 119.944 115.78 122.7728 121.4472 115.78 122.7726 121.4474 120.3945 119.7893 119.8162 120.3944 119.7894 119.8162 118.2914 118.6725 123.0361 118.2914 118.6725 123.0361 110.8403 111.1604 111.1582 109.2971 109.2969 104.9063 111.1582 110.8399 111.1602 109.2965 104.9074 109.297 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 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 D85 D86 D87 11 11 9 9 12 12 10 10 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 3 3 13 13 3 3 10 10 4 4 9 9 3 3 7 7 4 4 8 8 7 7 23 23 7 7 7 19 19 19 8 8 24 24 8 8 8 20 20 20 11 11 25 25 12 12 26 26 15 15 27 27 16 16 28 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 11 11 10 10 12 12 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 20 20 20 20 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 13 7 17 9 14 8 18 3 17 3 17 5 9 5 9 19 23 19 23 4 18 4 18 6 10 6 10 20 24 20 24 4 14 4 14 5 7 5 7 6 8 6 8 21 25 21 25 22 26 22 26 21 27 21 27 29 30 31 29 30 31 22 28 22 28 32 33 34 32 33 34 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 -180.0391 -0.0558 0.0245 180.0207 -180.048 -0.0652 0.0273 180.0254 0.0153 -179.9809 179.9924 -0.0038 179.9637 -0.0579 -0.0119 -180.0336 0.0068 -179.9946 -180.0187 -0.0201 0.0203 180.0221 179.9955 -0.0026 179.9783 -0.07 0.0047 -180.0436 0.0057 -179.9957 -180.022 -0.0234 0.0509 -179.9277 -179.9284 0.093 -179.948 0.0737 0.0326 180.0543 -179.9611 0.0874 0.0188 180.0673 -179.9968 0.0022 -0.001 179.998 -179.9995 0.0007 -0.0015 179.9987 -0.0054 179.9949 179.996 -0.0037 -179.9792 -58.2089 58.2522 0.0194 121.7897 -121.7492 -0.0048 179.9952 -180.0034 -0.0035 58.2524 -179.9797 -58.2099 -121.749 0.0189 121.7887 -179.9971 0.0026 0.0038 -179.9965 180.0035 0.0025 0.0033 -179.9976 -179.9997 0.0006 0.0001 180.0004 -180.0004 0.0006 -0.0003 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 0 383.22739999999976 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0.93182 0.91494 0.82746 -0.04436 -0.30921 0.21745 1.17428 0.81358 0.73601 0.74690 0.95204 0.87632 0.82410 -0.17958 0.02250 0.25954 1.17428 0.81358 0.73602 0.74685 0.95203 0.87632 0.82412 -0.17961 0.02240 0.25954 1.17428 0.81369 0.73888 0.69383 0.90618 0.91989 0.80804 0.01052 -0.00033 0.27241 1.17428 0.81369 0.73888 0.69382 0.90618 0.91988 0.80805 0.01048 -0.00033 0.27241 1.17442 0.81355 0.78457 0.28160 0.92944 0.88446 0.73892 0.09683 0.06575 0.16841 1.17442 0.81355 0.78457 0.28149 0.92947 0.88448 0.73893 0.09679 0.06572 0.16842 1.17437 0.81376 0.76282 0.36498 0.93157 0.93391 0.73351 -0.19113 -0.11889 0.17375 1.17437 0.81376 0.76283 0.36498 0.93154 0.93393 0.73350 -0.19111 -0.11893 0.17375 1.17427 0.81402 0.74357 0.53453 0.90191 0.95096 0.80438 -0.02269 0.17789 0.20874 1.17427 0.81402 0.74357 0.53457 0.90190 0.95093 0.80437 -0.02275 0.17789 0.20875 1.17432 0.81395 0.74921 0.53417 0.94247 0.90889 0.79169 0.15241 0.12397 0.23653 1.17432 0.81395 0.74920 0.53421 0.94243 0.90887 0.79168 0.15238 0.12395 0.23656 1.17439 0.81392 0.75509 0.61920 0.81640 0.95342 0.81986 -0.05345 0.03445 0.24989 1.17439 0.81392 0.75509 0.61917 0.81642 0.95342 0.81985 -0.05345 0.03454 0.24990 1.17413 0.81427 0.72621 0.71115 0.95173 0.86588 0.94279 0.21533 0.14607 0.24515 1.17413 0.81427 0.72621 0.71114 0.95176 0.86593 0.94278 0.21535 0.14606 0.24514 0.51420 0.21522 0.51420 0.21524 0.51515 0.21816 0.51516 0.21819 0.51622 0.26064 0.50816 0.23707 0.50815 0.23707 0.50816 0.23704 0.51625 0.26056 0.50812 0.23712 -0.0001 0.3497 -0.0001 0.3497 -160.0272 -159.9436 -166.8151 0.0006 0.0029 -0.0002 2.2348 2.3184 -4.5531 0.0006 0.0029 -0.0002 -0.0478 -111.3642 -0.0020 -0.0043 -105.7210 -0.0027 0.0017 -47.2409 -0.0004 -0.0140 -17683.2393 -2369.1678 -194.7153 -0.0778 -0.1169 0.0325 0.0012 -0.1303 0.0020 -3008.1168 -2992.8380 -440.4988 -0.0051 -0.0165 -0.0004 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 0 383.22739999999976 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,21,22,11,12,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:34ClClSSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s7;s4s8;s5s7s9;s6s8s10;s7;s8;s11;s12;s15;s16;s1s17s19;s2s18s20;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.395558 0.000000 5.630285 8.769470 0.000000 8.769474 5.630281 3.140104 0.000000 6.962293 9.385518 3.992668 4.958077 0.000000 9.385516 6.962296 4.958073 3.992672 2.751856 0.000000 4.609708 10.492474 2.715461 5.172330 2.435843 4.787113 0.000000 10.492474 4.609710 5.172326 2.715463 4.787114 2.435844 6.171528 0.000000 6.665124 8.021059 1.839982 2.780160 2.467932 3.146006 2.477224 3.830636 0.000000 8.021059 6.665126 2.780156 1.839988 3.146004 2.467931 3.830635 2.477224 1.383309 0.000000 4.062386 10.411365 1.828096 4.835979 3.630772 5.545163 1.413204 6.433730 2.616830 3.959559 0.000000 10.411365 4.062387 4.835976 1.828095 5.545163 3.630772 6.433730 1.413204 3.959559 2.616831 6.383465 0.000000 6.090737 9.256810 2.767583 4.273032 1.261990 3.298691 1.488848 4.800869 1.520120 2.641978 2.439912 5.244065 0.000000 9.256810 6.090738 4.273028 2.767586 3.298692 1.261991 4.800870 1.488847 2.641980 1.520120 5.244067 2.439912 3.375450 0.000000 4.114334 11.822008 4.075826 6.588305 3.036757 5.718605 1.428035 7.395858 3.853724 5.162796 2.459833 7.779369 2.595017 5.961176 0.000000 11.822009 4.114334 6.588302 4.075826 5.718607 3.036760 7.395860 1.428035 5.162798 3.853725 7.779371 2.459831 5.961176 2.595018 8.532643 0.000000 2.778855 11.616709 2.853636 5.991247 4.886405 6.942435 2.477613 7.789843 4.000130 5.312865 1.402580 7.640902 3.771124 6.637252 2.895856 9.154030 0.000000 11.616710 2.778854 5.991245 2.853634 6.942436 4.886407 7.789843 2.477614 5.312865 4.000132 7.640903 1.402582 6.637251 3.771124 9.154029 2.895854 8.837858 0.000000 2.783184 12.905792 4.611939 7.477431 4.438788 7.075418 2.433991 8.602864 4.885538 6.255341 2.790091 8.843510 3.846928 7.213679 1.417663 9.805244 2.478591 10.180551 0.000000 12.905795 2.783184 7.477430 4.611940 7.075422 4.438793 8.602867 2.433995 6.255345 4.885542 8.843513 2.790093 7.213681 3.846931 9.805246 1.417665 10.180553 2.478591 11.032110 0.000000 1.817249 12.794144 4.118736 7.207593 5.162366 7.570315 2.792540 8.749754 4.920585 6.294780 2.382842 8.763512 4.274081 7.474974 2.453076 10.054044 1.410591 10.022801 1.409299 11.175872 0.000000 12.794146 1.817248 7.207591 4.118735 7.570318 5.162370 8.749756 2.792543 6.294782 4.920588 8.763513 2.382843 7.474975 4.274083 10.054045 2.453077 10.022802 1.410591 11.175871 1.409300 11.141475 0.000000 5.311959 12.235265 5.280874 7.374765 2.902186 5.625450 2.577780 7.663339 4.599613 5.729768 3.863510 8.294400 3.108222 6.176295 1.512318 8.619426 4.407938 9.696031 2.537165 9.976860 3.835036 10.427414 0.000000 12.235265 5.311962 7.374761 5.280875 5.625451 2.902188 7.663340 2.577780 5.729770 4.599613 8.294401 3.863510 6.176295 3.108221 8.619425 1.512320 9.696031 4.407939 9.976858 2.537167 10.427412 3.835039 8.439048 0.000000 2.919302 11.740506 3.064523 6.131824 5.817777 7.652891 3.475328 8.216906 4.571772 5.773002 2.195270 7.884333 4.634645 7.197362 3.988146 9.620558 1.092366 8.976909 3.467308 10.541590 2.188795 10.240906 5.500106 10.298554 0.000000 11.740502 2.919304 6.131817 3.064515 7.652888 5.817777 8.216902 3.475328 5.772998 4.571771 7.884328 2.195269 7.197357 4.634643 9.620553 3.988145 8.976904 1.092366 10.541583 3.467310 10.240900 2.188797 10.298550 5.500107 8.983125 0.000000 2.897779 13.924739 5.705352 8.544850 5.168831 7.885249 3.432388 9.555502 5.907804 7.261368 3.883319 9.865978 4.759580 8.133243 2.178507 10.709695 3.457142 11.217687 1.093514 11.973121 2.171269 12.177172 2.739758 10.782017 4.354376 11.606771 0.000000 13.924741 2.897781 8.544848 5.705352 7.885253 5.168836 9.555505 3.432391 7.261372 5.907807 9.865981 3.883320 8.133245 4.759582 10.709697 2.178509 11.217690 3.457142 11.973121 1.093513 12.177173 2.171270 10.782019 2.739762 11.606777 4.354378 12.886007 0.000000 5.205716 13.337036 6.193976 8.441231 3.989403 6.688634 3.482647 8.761765 5.661377 6.822005 4.624866 9.394087 4.189953 7.273904 2.165127 9.698323 4.896028 10.795256 2.619574 11.063948 4.026758 11.528618 1.102138 9.465944 5.963920 11.386671 2.356561 11.854097 0.000000 6.008177 11.900193 5.445722 7.257447 2.632987 5.204909 2.893815 7.321562 4.551325 5.554463 4.224860 8.039678 3.073964 5.846608 2.170854 8.200541 4.922654 9.434570 3.280234 9.571752 4.490662 10.091019 1.104395 7.941469 5.997215 10.090178 3.523394 10.337351 1.799689 0.000000 6.007834 11.900719 5.445923 7.258080 2.632986 5.207527 2.894057 7.322812 4.552030 5.555518 4.224955 8.040493 3.074250 5.848421 2.170828 8.201895 4.922555 9.435170 3.279979 9.572808 4.490429 10.091758 1.104395 7.943243 5.997087 10.090542 3.523031 10.338453 1.799687 1.751251 0.000000 11.900936 6.007838 7.258167 5.445943 5.207652 2.633046 7.322964 2.894056 5.555597 4.552070 8.040638 4.224959 5.848515 3.074233 8.202079 2.170828 9.435338 4.922558 9.573010 3.279979 10.091953 4.490432 7.943432 1.104394 10.090709 5.997094 10.338672 3.523030 8.946196 7.330547 7.538825 0.000000 13.337036 5.205715 8.441226 6.193974 6.688636 3.989405 8.761767 3.482644 6.822006 5.661375 9.394088 4.624862 7.273904 4.189952 9.698323 2.165124 10.795256 4.896024 11.063946 2.619570 11.528616 4.026755 9.465946 1.102138 11.386674 5.963917 11.854096 2.356559 10.473860 8.944358 8.945990 1.799682 0.000000 11.899993 6.008167 7.257365 5.445711 5.204806 2.632949 7.321430 2.893818 5.554402 4.551296 8.039550 4.224856 5.846531 3.073995 8.200373 2.170854 9.434417 4.922647 9.571563 3.280229 10.090837 4.490656 7.941299 1.104395 10.090033 5.997205 10.337146 3.523388 8.944169 7.534506 7.330208 1.751263 1.799688 0.000000 0.5211665 0.0679357 0.0601455 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= 254 254 254 255 255 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 16290 NPrTT= 80730 LenC2= 12383 LenP2D= 37391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 250 250 250 250 250 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2556.47070109594 -2554.57708227927 1.893618816669 -2555.99836989518 -1.421287615913 -2557.04305879608 -1.044688900896 -2556.98324667562 0.059812120461 -2556.64453036097 0.338716314646 -2556.64430285928 0.000227501694 -2556.79657864394 -0.152275784663 -2556.82937743016 -0.032798786217 -2556.74199498279 0.087382447366 -2557.10693788977 -0.364942906978 -2557.10151384461 0.005424045156 -2557.11201061309 -0.010496768472 -2557.11218695066 -0.000176337576 -2557.11229704792 -0.000110097259 -2557.11230688592 -0.000009837996 -2557.11230816898 -0.000001283065 -2557.11230839884 -0.000000229862 -2557.11230842613 -0.000000027288 -2557.11230842825 -0.000000002115 -2557.11230842876 -0.000000000512 -2557.11230842885 -0.000000000095 -2557.11230842889 -0.000000000032 -2557.11230843 23 2.550803329871e+03 -1.093402333316e+04 3.378061512529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.02337507e-05 1.37580598e-01 -2.46258630e-05 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 17 17 16 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039278046 0.014464291 0.000012256 -0.039318338 0.014476331 -0.000009760 0.002705844 0.047941987 -0.000011052 -0.002700220 0.047921359 0.000012020 0.042793870 -0.058851273 -0.000115385 -0.042815562 -0.058826341 0.000108703 -0.017670605 0.008307466 0.000076351 0.017685080 0.008293720 -0.000090454 0.014862043 -0.017050749 0.000007081 -0.014855909 -0.016916258 -0.000019191 0.021475297 -0.008473536 0.000016588 -0.021500390 -0.008456185 -0.000018301 0.029944606 0.031685678 -0.000054297 -0.029927180 0.031581034 0.000083579 0.014575562 -0.013562676 -0.000034859 -0.014699976 -0.013437302 0.000041837 0.000391180 0.021625608 0.000005345 -0.000440317 0.021607476 0.000006923 0.013464694 0.001503973 0.000018299 -0.013400699 0.001477578 -0.000006577 -0.029619172 -0.013930808 -0.000043313 0.029738773 -0.013945351 0.000020915 0.003058666 -0.009132971 -0.000002923 -0.002965606 -0.009175198 -0.000063813 0.003147840 0.005668054 -0.000001218 -0.003134443 0.005659297 0.000000931 0.003039677 -0.002748659 0.000008564 -0.003039520 -0.002754861 -0.000008301 0.006835002 -0.000001391 0.000002325 -0.007898568 -0.003733033 0.000497935 -0.007890984 -0.003735755 -0.000495854 0.007894252 -0.003738014 0.000520922 -0.006881475 -0.000025310 0.000000250 0.007868534 -0.003718182 -0.000465524 0.058851273 0.017233580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2557.18378223809 -2557.18400255500 -0.000220316901 -2557.18380794342 0.000194611577 -2557.18404273492 -0.000234791505 -2557.18406251447 -0.000019779543 -2557.18440369483 -0.000341180363 -2557.18441593346 -0.000012238628 -2557.18441009949 0.000005833968 -2557.18441684238 -0.000006742894 -2557.18441705899 -0.000000216610 -2557.18441707046 -0.000000011464 -2557.18441707072 -0.000000000258 -2557.18441707084 -0.000000000126 -2557.18441707090 -0.000000000062 -2557.18441707 14 2.548423981286e+03 -1.078265150622e+04 3.303513489137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V V V V V V V V -100.722331 -100.722331 -88.138390 -88.138388 -18.768575 -18.768573 -10.013238 -10.013223 -9.994652 -9.994648 -9.983147 -9.982754 -9.975683 -9.975675 -9.956857 -9.956849 -9.946206 -9.946201 -9.942738 -9.942731 -9.935678 -9.935674 -9.902049 -9.902047 -9.201333 -9.201331 -7.739799 -7.739769 -7.027131 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6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97476 1.01007 1.09104 0.92773 1.78596 1.79922 1.80221 0.22853 0.22743 0.22781 0.71059 0.88017 0.91137 0.63509 0.88227 0.97131 0.74384 1.22401 0.97476 1.01007 1.09104 0.92773 1.78596 1.79923 1.80221 0.22853 0.22743 0.22781 0.71059 0.88018 0.91137 0.63509 0.88227 0.97131 0.74108 1.22727 0.97904 1.00537 1.09135 0.87936 1.78995 1.79545 1.80935 0.21167 0.21097 0.20914 0.59667 0.66641 0.83913 0.32784 0.49913 0.89186 0.74108 1.22727 0.97904 1.00537 1.09135 0.87936 1.78995 1.79545 1.80935 0.21167 0.21097 0.20914 0.59667 0.66641 0.83913 0.32784 0.49914 0.89186 1.13257 0.85906 0.98224 0.87349 1.33898 1.06182 0.95248 0.40245 0.20886 0.34509 1.13257 0.85906 0.98224 0.87349 1.33898 1.06182 0.95248 0.40245 0.20886 0.34509 1.17426 0.81379 0.74381 0.46429 0.91208 0.89869 0.82495 -0.07603 -0.31342 0.22870 1.17426 0.81379 0.74381 0.46429 0.91208 0.89869 0.82495 -0.07603 -0.31342 0.22870 1.17448 0.81364 0.73560 0.77021 0.92089 0.82302 0.80255 -0.17571 0.01061 0.26050 1.17448 0.81364 0.73560 0.77021 0.92089 0.82302 0.80255 -0.17571 0.01061 0.26050 1.17439 0.81370 0.73832 0.73482 0.87111 0.91658 0.79544 0.02220 -0.02033 0.26733 1.17439 0.81370 0.73832 0.73482 0.87111 0.91658 0.79544 0.02220 -0.02033 0.26733 1.17455 0.81362 0.78279 0.36140 0.90912 0.86195 0.72166 0.12144 0.05025 0.17420 1.17455 0.81362 0.78279 0.36140 0.90912 0.86195 0.72166 0.12144 0.05025 0.17420 1.17446 0.81380 0.76161 0.42065 0.91121 0.92212 0.72046 -0.19283 -0.09106 0.18133 1.17446 0.81380 0.76161 0.42066 0.91121 0.92212 0.72046 -0.19283 -0.09106 0.18133 1.17430 0.81405 0.74552 0.54988 0.88630 0.95309 0.80022 -0.00446 0.17900 0.21316 1.17430 0.81405 0.74552 0.54988 0.88630 0.95309 0.80022 -0.00446 0.17900 0.21316 1.17435 0.81400 0.74968 0.54245 0.94029 0.89827 0.79020 0.17241 0.08606 0.23961 1.17435 0.81400 0.74968 0.54245 0.94029 0.89826 0.79020 0.17241 0.08606 0.23961 1.17454 0.81392 0.75484 0.65066 0.79295 0.92279 0.80650 -0.03683 -0.02445 0.24738 1.17454 0.81392 0.75484 0.65066 0.79295 0.92279 0.80650 -0.03683 -0.02445 0.24738 1.17417 0.81429 0.72485 0.72806 0.94824 0.85382 0.93861 0.22407 0.14053 0.24200 1.17417 0.81429 0.72485 0.72806 0.94824 0.85382 0.93861 0.22407 0.14053 0.24200 0.50862 0.21319 0.50862 0.21320 0.51092 0.22136 0.51092 0.22136 0.51255 0.26716 0.50303 0.23803 0.50303 0.23802 0.50303 0.23802 0.51255 0.26716 0.50303 0.23803 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 Cl Cl S S O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.033417 -0.033417 0.228958 0.228955 -0.157051 -0.157052 0.328868 0.328871 -0.135792 -0.135790 -0.313557 -0.313558 0.029012 0.029013 0.378233 0.378227 -0.311080 -0.311078 -0.407307 -0.407307 -0.102307 -0.102307 -0.788654 -0.788651 0.278184 0.278184 0.267727 0.267727 0.220296 0.258937 0.258950 0.258947 0.220296 0.258939 0.00000 3.80638613e-06 2.60341418e-01 -2.68502334e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.6617 -0.0001 0.6617 -157.0672 -163.4053 -168.8932 0.0000 -0.0054 0.0011 6.0547 -0.2834 -5.7713 0.0000 -0.0054 0.0011 -0.0026 -95.0245 -0.0104 -0.0016 -143.7992 -0.0029 -0.0012 -48.1386 -0.0068 0.0037 -18791.6889 -2599.6577 -198.4073 -0.0299 -1.5695 -0.0222 0.0299 -1.2875 0.0205 -3254.7449 -3203.3141 -480.3447 0.0321 -0.3278 -0.0080 0 -2557.1844171 7.598E-9 4.409E-4 4.5015009,-0.2106818,-4.2908191,0.0000225,-0.0040478,0.0008123 C01 [X(C18H10Cl2O2S2)] 0.0000038 0.2603414 -0.0000269 @ 0.000220161 0.000106132 -0.000000846 -0.000220573 0.000106305 0.000001219 -0.000848038 -0.000726466 -0.000000485 0.000849047 -0.000727946 0.000000076 -0.000522009 -0.001529567 -0.000040326 0.000521653 -0.001529110 0.000060743 0.000116114 -0.000313084 -0.000045403 -0.000116859 -0.000312385 0.000064017 0.000145158 0.001320266 -0.000015294 -0.000146254 0.001321993 0.000033115 -0.000006066 0.001060645 -0.000003516 0.000005245 0.001061192 0.000003665 -0.000759966 0.000605344 0.000107310 0.000760896 0.000604597 -0.000164081 0.000527091 -0.000082206 0.000004556 -0.000527619 -0.000082751 -0.000002871 -0.000042974 -0.000488318 0.000001107 0.000043873 -0.000488572 -0.000002516 -0.000217048 -0.000323659 0.000003269 0.000218746 -0.000322993 -0.000004872 0.000209444 0.000448750 0.000001835 -0.000209058 0.000447807 -0.000001383 -0.000856503 -0.000012146 -0.000001734 0.000854130 -0.000010675 0.000002276 -0.000019639 0.000207511 0.000001025 0.000019323 0.000207335 -0.000000992 0.000074548 -0.000025943 -0.000000831 -0.000074729 -0.000026142 0.000000520 0.000212007 -0.000184798 -0.000000039 0.000290441 -0.000030918 0.000186676 0.000290883 -0.000031696 -0.000186338 -0.000289438 -0.000032517 0.000186067 -0.000212185 -0.000185000 -0.000000114 -0.000289802 -0.000030981 -0.000185834 383.22739999999976 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,21,22,11,12,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:34ClClSSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s7;s4s8;s5s7s9;s6s8s10;s7;s8;s11;s12;s15;s16;s1s17s19;s2s18s20;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000016926 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C18H10Cl2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.22739999999976 0 1 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,21,22,11,12,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:34ClClSSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s7;s4s8;s5s7s9;s6s8s10;s7;s8;s11;s12;s15;s16;s1s17s19;s2s18s20;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28004.inp" -scrdir="/scratch/" chk=000016926-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 000016926 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 35 32 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 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 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001529 0.000441 0.010216 0.002960 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.024103e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2373.5296601594 292 664 292 100 100 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 34 34 34 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 0 383.22739999999976 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,21,22,11,12,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:34ClClSSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s7;s4s8;s5s7s9;s6s8s10;s7;s8;s11;s12;s15;s16;s1s17s19;s2s18s20;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.395559 0.000000 5.630285 8.769471 0.000000 8.769473 5.630282 3.140104 0.000000 6.962293 9.385518 3.992668 4.958076 0.000000 9.385515 6.962297 4.958072 3.992671 2.751856 0.000000 4.609707 10.492474 2.715461 5.172330 2.435843 4.787113 0.000000 10.492474 4.609710 5.172326 2.715463 4.787114 2.435844 6.171529 0.000000 6.665124 8.021059 1.839982 2.780159 2.467933 3.146005 2.477225 3.830636 0.000000 8.021059 6.665126 2.780156 1.839987 3.146005 2.467931 3.830636 2.477224 1.383309 0.000000 4.062386 10.411366 1.828096 4.835979 3.630772 5.545163 1.413203 6.433731 2.616831 3.959559 0.000000 10.411366 4.062387 4.835976 1.828095 5.545163 3.630772 6.433730 1.413203 3.959559 2.616831 6.383466 0.000000 6.090736 9.256810 2.767583 4.273031 1.261990 3.298690 1.488848 4.800869 1.520120 2.641979 2.439912 5.244066 0.000000 9.256810 6.090738 4.273028 2.767586 3.298693 1.261991 4.800871 1.488847 2.641981 1.520120 5.244067 2.439912 3.375451 0.000000 4.114334 11.822008 4.075825 6.588304 3.036756 5.718604 1.428034 7.395858 3.853724 5.162796 2.459832 7.779369 2.595017 5.961175 0.000000 11.822009 4.114335 6.588302 4.075826 5.718607 3.036760 7.395860 1.428035 5.162798 3.853725 7.779371 2.459831 5.961176 2.595018 8.532642 0.000000 2.778854 11.616710 2.853636 5.991247 4.886405 6.942434 2.477613 7.789844 4.000130 5.312865 1.402580 7.640903 3.771124 6.637252 2.895855 9.154030 0.000000 11.616709 2.778855 5.991244 2.853634 6.942435 4.886407 7.789843 2.477614 5.312865 4.000131 7.640903 1.402581 6.637251 3.771124 9.154028 2.895855 8.837858 0.000000 2.783184 12.905792 4.611939 7.477430 4.438788 7.075417 2.433991 8.602864 4.885538 6.255341 2.790090 8.843510 3.846927 7.213679 1.417663 9.805243 2.478591 10.180550 0.000000 12.905795 2.783184 7.477430 4.611941 7.075422 4.438794 8.602868 2.433995 6.255345 4.885542 8.843514 2.790092 7.213682 3.846931 9.805245 1.417665 10.180554 2.478592 11.032110 0.000000 1.817249 12.794144 4.118736 7.207592 5.162366 7.570315 2.792539 8.749754 4.920585 6.294780 2.382841 8.763512 4.274081 7.474974 2.453077 10.054044 1.410590 10.022800 1.409299 11.175872 0.000000 12.794146 1.817248 7.207591 4.118736 7.570318 5.162371 8.749757 2.792543 6.294782 4.920588 8.763514 2.382843 7.474975 4.274083 10.054044 2.453078 10.022802 1.410591 11.175871 1.409300 11.141475 0.000000 5.311959 12.235265 5.280873 7.374764 2.902186 5.625449 2.577780 7.663339 4.599613 5.729768 3.863510 8.294400 3.108221 6.176295 1.512318 8.619425 4.407938 9.696031 2.537164 9.976860 3.835037 10.427414 0.000000 12.235265 5.311962 7.374761 5.280875 5.625451 2.902188 7.663341 2.577780 5.729770 4.599613 8.294402 3.863510 6.176296 3.108222 8.619425 1.512320 9.696032 4.407939 9.976858 2.537168 10.427413 3.835039 8.439048 0.000000 2.919302 11.740506 3.064523 6.131824 5.817777 7.652890 3.475328 8.216906 4.571772 5.773002 2.195270 7.884334 4.634644 7.197362 3.988146 9.620558 1.092366 8.976909 3.467309 10.541591 2.188795 10.240906 5.500106 10.298555 0.000000 11.740502 2.919305 6.131817 3.064515 7.652888 5.817777 8.216902 3.475328 5.772998 4.571770 7.884329 2.195269 7.197357 4.634642 9.620553 3.988146 8.976904 1.092367 10.541583 3.467311 10.240900 2.188798 10.298550 5.500107 8.983125 0.000000 2.897779 13.924740 5.705352 8.544850 5.168832 7.885249 3.432388 9.555503 5.907805 7.261369 3.883318 9.865978 4.759580 8.133244 2.178508 10.709695 3.457142 11.217687 1.093514 11.973121 2.171269 12.177173 2.739759 10.782018 4.354376 11.606771 0.000000 13.924741 2.897781 8.544848 5.705352 7.885253 5.168836 9.555505 3.432390 7.261372 5.907807 9.865981 3.883319 8.133245 4.759582 10.709696 2.178508 11.217689 3.457143 11.973120 1.093513 12.177173 2.171270 10.782019 2.739761 11.606777 4.354379 12.886007 0.000000 5.205716 13.337036 6.193976 8.441231 3.989403 6.688634 3.482647 8.761766 5.661377 6.822006 4.624866 9.394088 4.189953 7.273905 2.165128 9.698324 4.896028 10.795256 2.619574 11.063949 4.026758 11.528618 1.102138 9.465945 5.963921 11.386671 2.356561 11.854097 0.000000 6.008177 11.900193 5.445721 7.257447 2.632987 5.204908 2.893815 7.321562 4.551326 5.554464 4.224860 8.039677 3.073964 5.846608 2.170855 8.200540 4.922654 9.434570 3.280234 9.571752 4.490662 10.091019 1.104396 7.941469 5.997215 10.090177 3.523395 10.337350 1.799690 0.000000 6.007833 11.900719 5.445922 7.258079 2.632986 5.207527 2.894056 7.322813 4.552030 5.555518 4.224954 8.040493 3.074250 5.848422 2.170827 8.201894 4.922554 9.435169 3.279978 9.572808 4.490429 10.091758 1.104394 7.943243 5.997086 10.090542 3.523031 10.338453 1.799688 1.751252 0.000000 11.900935 6.007838 7.258167 5.445942 5.207652 2.633046 7.322964 2.894056 5.555597 4.552070 8.040638 4.224958 5.848515 3.074232 8.202078 2.170827 9.435338 4.922558 9.573010 3.279979 10.091953 4.490432 7.943432 1.104394 10.090709 5.997094 10.338672 3.523029 8.946196 7.330546 7.538825 0.000000 13.337035 5.205715 8.441226 6.193974 6.688636 3.989405 8.761767 3.482644 6.822006 5.661375 9.394088 4.624861 7.273904 4.189952 9.698322 2.165124 10.795256 4.896024 11.063946 2.619571 11.528616 4.026755 9.465945 1.102137 11.386674 5.963918 11.854096 2.356559 10.473860 8.944358 8.945990 1.799682 0.000000 11.899992 6.008167 7.257365 5.445711 5.204805 2.632949 7.321430 2.893818 5.554402 4.551296 8.039550 4.224855 5.846531 3.073994 8.200372 2.170854 9.434416 4.922647 9.571562 3.280230 10.090836 4.490656 7.941299 1.104395 10.090033 5.997205 10.337146 3.523388 8.944169 7.534506 7.330208 1.751263 1.799688 0.000000 C18H10Cl2O2S2 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 0 383.22739999999976 AuxInfo=1/0/N:23,24,19,20,17,18,15,16,21,22,11,12,7,8,13,14,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:34ClClSSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3s7;s4s8;s5s7s9;s6s8s10;s7;s8;s11;s12;s15;s16;s1s17s19;s2s18s20;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5211666 0.0679357 0.0601455 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= 16290 NPrTT= 80730 LenC2= 12383 LenP2D= 37391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 4.58D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 250 250 250 250 250 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2556.62517956557 -2554.88260577673 1.742573788839 -2556.49120678218 -1.608601005450 -2557.13508831804 -0.643881535863 -2557.16410580775 -0.029017489706 -2557.17931769481 -0.015211887060 -2557.18344045432 -0.004122759514 -2557.18402607881 -0.000585624492 -2557.18406879191 -0.000042713091 -2557.18408001029 -0.000011218387 -2557.18441638245 -0.000336372154 -2557.18441555432 0.000000828129 -2557.18441631900 -0.000000764679 -2557.18441691030 -0.000000591303 -2557.18441705809 -0.000000147790 -2557.18441707189 -0.000000013800 -2557.18441707213 -0.000000000244 -2557.18441707219 -0.000000000060 -2557.18441707218 0.000000000016 -2557.18441707 19 2.548423981371e+03 -1.078265158832e+04 3.303513529712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855149. IVT= 278386 IEndB= 278386 NGot= 939524096 MDV= 24245680 LenX= 24245680 LenY= 24159975 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= 42778 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927587313. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 2.14D+03 3.13D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 4.92D+02 4.08D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.98D+00 2.81D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 7.22D-03 7.15D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 93 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 2.68D-06 1.41D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 29 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.24D-10 1.47D-06. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 4.88D-14 3.80D-08. 2 vectors produced by pass 7 Test12= 1.92D-14 1.00D-09 XBig12= 3.11D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 534 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 585.771 0.000 270.788 -0.080 0.002 98.062 1038.583 0.000 691.806 -0.128 0.004 152.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3616S 2017-04-22T21:46:45.000+02:00 -100.72233 -100.72233 -88.13839 -88.13839 -18.76857 -18.76857 -10.01324 -10.01322 -9.99465 -9.99465 -9.98315 -9.98275 -9.97568 -9.97567 -9.95686 -9.95685 -9.94621 -9.94620 -9.94274 -9.94273 -9.93568 -9.93567 -9.90205 -9.90205 -9.20133 -9.20133 -7.73980 -7.73977 -7.02713 -7.02713 -7.01349 -7.01349 -7.01284 -7.01284 -5.76225 -5.76223 -5.75790 -5.75789 -5.74974 -5.74973 -0.96831 -0.96293 -0.84659 -0.84300 -0.81891 -0.80664 -0.78164 -0.76406 -0.73578 -0.72574 -0.70694 -0.67857 -0.67343 -0.65936 -0.64883 -0.61960 -0.59041 -0.56568 -0.55353 -0.54327 -0.53307 -0.50250 -0.47788 -0.46448 -0.46100 -0.44911 -0.42910 -0.42038 -0.41469 -0.40970 -0.40511 -0.40215 -0.39819 -0.39306 -0.38563 -0.37850 -0.37582 -0.36559 -0.36353 -0.36094 -0.35766 -0.35742 -0.34748 -0.34720 -0.34109 -0.33460 -0.32279 -0.31944 -0.31606 -0.30532 -0.28650 -0.28612 -0.27847 -0.26255 -0.24522 -0.24358 -0.23521 -0.22934 -0.21227 -0.20251 -0.14925 -0.09882 -0.06913 -0.06709 -0.06584 -0.05538 -0.03862 -0.03522 -0.01832 0.00365 0.00390 0.02544 0.05314 0.07792 0.08676 0.09087 0.09393 0.10500 0.10760 0.12559 0.12615 0.13911 0.14365 0.14881 0.14993 0.15902 0.16350 0.16661 0.16783 0.16833 0.18029 0.18910 0.21477 0.22027 0.22284 0.22944 0.23144 0.23385 0.25216 0.25781 0.25926 0.26287 0.26415 0.26634 0.27011 0.27655 0.29557 0.29648 0.30639 0.30738 0.30840 0.32255 0.33042 0.33348 0.33534 0.33556 0.33918 0.34355 0.35250 0.35539 0.35986 0.36298 0.37342 0.37569 0.37645 0.37908 0.38271 0.39095 0.40106 0.40225 0.40368 0.40574 0.40933 0.41090 0.42458 0.43562 0.44148 0.45555 0.46170 0.46770 0.49166 0.49377 0.50501 0.50918 0.52024 0.53283 0.53626 0.54727 0.55089 0.55165 0.55192 0.56116 0.57039 0.58748 0.60401 0.61564 0.61859 0.62955 0.63018 0.65562 0.66524 0.67189 0.67451 0.67796 0.73199 0.73498 0.74922 0.75023 0.76527 0.77301 0.77649 0.79558 0.79701 0.82238 0.83898 0.84203 0.86525 0.88716 0.88772 0.89206 0.90761 0.90862 0.94498 0.95025 0.96739 0.96999 0.99999 1.01028 1.02522 1.05202 1.06792 1.07531 1.08302 1.08411 1.09552 1.10857 1.11847 1.12844 1.13838 1.17580 1.17843 1.19015 1.21793 1.23877 1.26288 1.30179 1.31879 1.35856 1.36340 1.37551 1.70260 1.73214 5.05119 5.09652 5.09908 5.13991 5.19636 5.35366 5.85667 5.85673 5.89047 5.89197 5.89276 5.89339 7.46512 7.62605 8.79951 8.80719 22.23201 22.37583 22.44630 22.49104 22.49416 22.56356 22.56973 22.59434 22.60204 22.62496 22.62614 22.66980 22.67732 22.68470 22.69463 22.76184 22.76928 22.78251 41.54585 41.55670 191.73464 191.92134 217.70149 217.71118 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 Cl Cl S S O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.033417 -0.033417 0.228958 0.228955 -0.157052 -0.157052 0.328869 0.328871 -0.135792 -0.135790 -0.313556 -0.313557 0.029012 0.029013 0.378233 0.378226 -0.311079 -0.311078 -0.407308 -0.407307 -0.102308 -0.102308 -0.788654 -0.788650 0.278184 0.278184 0.267727 0.267727 0.220296 0.258937 0.258951 0.258947 0.220296 0.258939 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 22 23 24 Cl Cl S S O O C C C C C C C C C C C C C C C C C C -0.033417 -0.033417 0.228958 0.228955 -0.157052 -0.157052 0.328869 0.328871 -0.135792 -0.135790 -0.313556 -0.313557 0.029012 0.029013 0.378233 0.378226 -0.032895 -0.032894 -0.139581 -0.139580 -0.102308 -0.102308 -0.050470 -0.050468 0.00000 -6.53662921e-07 -2.60346364e-01 -2.66143175e-05 5.85771053e+02 7.59875413e-06 2.70787933e+02 -8.04824894e-02 2.17507999e-03 9.80616203e+01 -30.4960 -12.6830 -5.8827 -0.0018 -0.0011 0.0013 4.0083 16.1983 49.2066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.4762 16.1906 49.2028 55.9080 60.4369 70.7234 143.0552 143.3905 147.6406 152.9849 155.8230 156.0226 212.3735 213.2686 216.0000 221.8213 230.1625 257.6203 272.7138 277.3959 294.4653 309.7339 330.9455 384.0133 407.2122 444.8724 452.6186 479.7274 486.2606 490.7792 494.2419 507.3852 523.4167 523.9769 536.3468 550.1227 602.7676 605.7192 660.9542 664.9992 688.0013 734.7223 774.6211 777.2020 796.4979 809.5741 858.7038 858.8713 870.0733 870.2627 887.0542 892.6930 929.5294 951.8786 1002.8124 1003.8201 1040.1579 1040.2324 1048.2355 1093.0050 1093.2927 1186.8709 1188.3460 1202.1576 1206.3352 1242.6839 1242.8404 1374.1688 1376.5940 1385.1753 1385.6062 1406.5540 1406.9992 1437.4988 1437.5759 1448.6556 1448.6914 1461.7260 1462.8904 1508.2700 1554.3874 1564.3804 1569.1981 1592.6844 1594.8505 1602.5290 2994.7215 2994.7413 3073.3704 3073.4305 3103.4696 3103.6382 3167.3094 3167.3231 3178.0007 3178.0092 10.2530 13.9508 5.2748 12.0103 16.3077 8.8051 11.6296 6.1356 3.5648 1.0957 8.0715 1.2991 2.9566 3.0231 12.6140 6.1527 10.0703 7.0437 7.5611 3.8727 7.8858 10.0920 15.1748 7.3518 9.3064 12.2471 11.5654 10.3901 8.3465 7.9676 5.1090 4.5574 3.8289 3.7836 5.7240 5.1088 7.1542 7.3484 7.8373 4.1618 4.2193 11.1375 10.2245 7.4269 8.7462 9.2110 1.4191 1.4159 1.3392 1.3451 7.4050 7.1094 10.1526 7.6346 1.5428 1.5953 1.5840 1.5852 9.6623 1.7719 1.8080 2.5544 2.5424 6.3914 6.2241 1.7255 1.7467 3.1059 2.9226 6.0753 5.9137 1.2681 1.2927 3.6000 3.5932 1.0443 1.0443 1.1839 1.1760 10.9579 9.2291 8.5743 8.9404 8.2983 8.0550 10.3978 1.0367 1.0367 1.0951 1.0952 1.1018 1.1018 1.0926 1.0926 1.0940 1.0940 0.0056 0.0022 0.0075 0.0221 0.0351 0.0259 0.1402 0.0743 0.0458 0.0151 0.1155 0.0186 0.0786 0.0810 0.3467 0.1784 0.3143 0.2754 0.3313 0.1756 0.4029 0.5704 0.9792 0.6388 0.9092 1.4281 1.3960 1.4088 1.1628 1.1307 0.7353 0.6913 0.6180 0.6120 0.9701 0.9109 1.5315 1.5885 2.0172 1.0844 1.1767 3.5423 3.6147 2.6432 3.2692 3.5569 0.6165 0.6154 0.5973 0.6002 3.4330 3.3380 5.1684 4.0757 0.9141 0.9471 1.0097 1.0107 6.2553 1.2472 1.2733 2.1200 2.1154 5.4421 5.3366 1.5699 1.5897 3.4555 3.2631 6.8680 6.6894 1.4781 1.5078 4.3830 4.3751 1.2912 1.2912 1.4903 1.4827 14.6871 13.1380 12.3633 12.9706 12.4022 12.0713 15.7327 5.4777 5.4778 6.0947 6.0950 6.2527 6.2532 6.4580 6.4579 6.5102 6.5102 0.0000 0.3821 0.0000 0.1560 0.0000 5.2761 1.6196 1.3166 0.0000 1.5111 0.0051 0.0001 0.5564 0.0000 4.4106 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