Gaussian 09 GINC-KIMIK2031 CBGUSER 000264202 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.3066999999998 0 1 AuxInfo=1/0/N:10,21,7,20,18,19,13,14,16,17,11,12,6,15,8,9,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:40S3SO1O1N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s6;s1;s2;s7;s9;s9;s8;s8;;s11s15;s12s15;s13;s14;s18s19;s15;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6769.inp" -scrdir="/scratch/" chk=000264202.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000264202 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 32 32 16 16 14 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 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 R38 R39 R40 R41 1 1 1 2 2 2 2 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 21 21 5 6 8 3 4 5 9 7 22 23 10 24 25 13 14 11 12 26 27 28 16 29 17 30 18 31 19 32 16 17 21 33 34 20 35 20 36 37 38 39 40 1.6153 1.8144 1.7814 1.4525 1.4723 1.6634 1.7296 1.5218 1.1232 1.1035 1.5292 1.1094 1.1106 1.3934 1.3974 1.3982 1.3974 1.0957 1.0979 1.096 1.3954 1.0967 1.3966 1.0948 1.4008 1.0959 1.398 1.0904 1.4058 1.4049 1.4934 1.0873 1.0874 1.3977 1.089 1.4006 1.0887 1.0897 1.0988 1.1007 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 5 5 6 3 3 3 4 4 5 1 1 1 1 7 7 22 6 6 6 10 10 24 1 1 13 2 2 11 7 7 7 26 26 27 9 9 16 9 9 17 8 8 18 8 8 19 16 16 17 11 11 15 12 12 15 13 13 20 14 14 20 18 18 19 15 15 15 38 38 39 1 1 1 2 2 2 2 2 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 6 8 8 4 5 9 5 9 9 2 7 22 23 22 23 23 10 24 25 24 25 25 13 14 14 11 12 12 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 17 21 21 15 33 33 15 34 34 20 35 35 20 36 36 19 37 37 38 39 40 39 40 40 108.0286 102.9756 100.6293 116.5872 111.0167 109.4503 106.1873 109.435 103.309 126.7605 109.2278 107.9791 112.6533 111.0978 111.6996 104.048 111.0613 110.5735 110.5061 109.1576 108.9787 106.4377 122.1907 116.5203 121.2491 119.7375 120.2611 120.001 111.2505 111.4584 111.7713 107.381 107.5932 107.1523 120.2057 119.8485 119.9442 120.1457 120.1672 119.6863 119.2589 120.4808 120.2546 119.2253 121.166 119.6075 119.6326 120.185 120.1791 119.9857 119.8874 120.1266 120.029 119.8244 120.1463 120.0378 119.7981 120.1637 120.0374 119.9706 119.9912 120.1844 119.9865 119.8286 112.3863 110.6321 112.4543 107.0676 106.8967 107.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 6 8 5 5 5 8 8 8 5 5 6 6 3 4 9 3 3 4 4 5 5 1 1 1 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 14 14 1 1 13 13 2 2 12 12 2 2 11 11 9 9 29 29 9 9 30 30 8 8 31 31 8 8 32 32 17 17 21 21 16 16 21 21 16 16 16 17 17 17 13 13 35 35 14 14 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 20 2 2 7 22 23 7 22 23 13 14 13 14 1 1 1 11 12 11 12 11 12 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 18 31 18 31 19 32 19 32 16 29 16 29 17 30 17 30 15 33 15 33 15 34 15 34 20 35 20 35 20 36 20 36 11 33 11 33 12 34 12 34 38 39 40 38 39 40 19 37 19 37 18 37 18 37 61.4395 167.3452 -167.2729 -46.3435 67.985 85.1893 -153.8812 -39.5528 -18.1925 159.5346 93.3006 -88.9723 83.0922 -44.5533 -159.6852 -134.9767 44.8085 -6.0792 173.7061 106.7043 -73.5105 173.7705 -64.8865 52.6994 54.7606 176.1035 -66.3105 -60.9326 60.4103 177.9963 -179.3944 -59.5762 60.3051 58.4361 178.2544 -61.8644 -57.4294 62.3889 -177.7299 178.4334 -0.7044 0.8124 -178.3254 -178.756 0.8426 -1.0059 178.5926 179.7553 0.2063 -0.0305 -179.5795 -179.834 -0.16 -0.0493 179.6247 -0.0015 -179.7975 179.547 -0.249 0.1608 179.9427 -179.5148 0.2671 -0.1331 -179.9307 179.0066 -0.7909 0.5199 -179.7987 -179.085 0.5963 0.1123 179.9078 179.4542 -0.7503 -0.1918 -179.973 -179.5337 0.6851 149.9009 -90.4782 29.2139 -30.7609 88.86 -151.4479 -0.3374 179.9312 179.4594 -0.272 0.1415 179.8734 -179.5398 0.1921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12570 LenP2D= 37784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.46D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00312 0.00381 0.00463 0.00637 0.00807 0.01456 0.01549 0.01712 0.01797 0.01866 0.02041 0.02073 0.02086 0.02091 0.02097 0.02102 0.02106 0.02111 0.02121 0.02123 0.02129 0.02139 0.02151 0.02159 0.02179 0.03859 0.04182 0.04662 0.04963 0.05513 0.05591 0.07155 0.07289 0.07986 0.08451 0.09579 0.11791 0.11995 0.12814 0.12853 0.13420 0.14672 0.15071 0.15941 0.15981 0.15996 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16005 0.16007 0.16015 0.16082 0.16117 0.16236 0.18521 0.18744 0.19858 0.20996 0.21999 0.22018 0.22062 0.22118 0.22926 0.23464 0.24031 0.24526 0.24752 0.25004 0.25685 0.28541 0.29668 0.30362 0.30685 0.31625 0.32561 0.32742 0.33308 0.33402 0.33639 0.33826 0.33853 0.33960 0.34053 0.34153 0.34177 0.34253 0.34268 0.34782 0.34866 0.34945 0.34994 0.35120 0.35161 0.36805 0.41503 0.41772 0.41785 0.42058 0.43343 0.45092 0.45495 0.45734 0.45889 0.46057 0.46142 0.46488 0.52822 0.55088 0.88778 RFO step: Lambda=-7.66940877D-08. 1 2 3 0.00174950 0.00000117 0.00000000 0.00000054 0.00000008 0.00000008 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 R38 R39 R40 R41 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 A64 A65 A66 A67 A68 A69 A70 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 D89 D90 D91 D92 D93 3.48017 3.67453 3.52979 3.08821 3.11864 3.50650 3.55924 2.89251 2.08810 2.08382 2.92772 2.09196 2.09203 2.65946 2.66326 2.65191 2.65183 2.08756 2.08769 2.08890 2.66902 2.06852 2.66930 2.06891 2.67107 2.07022 2.67389 2.06981 2.68434 2.68363 2.86943 2.07174 2.07170 2.67429 2.06945 2.67258 2.06926 2.07002 2.08618 2.09279 2.08608 1.76364 1.69390 1.76535 2.05333 2.00855 1.87790 1.90602 1.90321 1.67381 1.84132 1.97356 1.74938 1.81669 1.98893 1.98942 1.92424 1.92428 1.92797 1.91934 1.90788 1.90681 1.87683 2.07842 2.06254 2.14203 2.07166 2.06027 2.15044 1.92832 1.93766 1.94159 1.88509 1.88375 1.88538 2.05765 2.09755 2.12755 2.05753 2.09419 2.13110 2.06231 2.08140 2.13907 2.06550 2.11394 2.10354 2.07233 2.10540 2.10543 2.11405 2.08403 2.08510 2.11424 2.08338 2.08556 2.10126 2.08491 2.09699 2.09640 2.08649 2.10024 2.09874 2.09298 2.09141 1.94677 1.93465 1.94747 1.87188 1.88703 1.87262 1.59815 -2.88971 3.05987 -1.09931 0.89168 1.32231 -2.83688 -0.84589 -0.17257 2.94821 1.62128 -1.54112 1.39279 -0.96125 -2.92554 -2.70964 0.39003 -0.46438 2.63529 1.50225 -1.68127 3.07848 -1.09409 0.97480 1.09551 -3.07706 -1.00817 -1.13419 0.97642 3.04531 -3.13905 -1.04801 1.05221 1.02155 3.11259 -1.07038 -1.02787 1.06317 -3.11979 3.13599 0.02412 0.01620 -3.09567 -3.13725 -0.01736 -0.01728 3.10261 3.10540 -0.00537 0.00804 -3.10274 -3.10844 0.00483 -0.01081 3.10247 0.00570 -3.13287 3.11591 -0.02266 -0.00008 3.13640 -3.11272 0.02376 -0.00366 -3.13709 3.10716 -0.02626 0.00578 3.13649 -3.11424 0.01647 -0.01591 3.12266 3.11773 -0.02689 0.01302 -3.12345 -3.12062 0.02609 2.61494 -1.58366 0.50232 -0.53476 1.54982 -2.64738 -0.00717 -3.13665 3.12620 -0.00328 0.00607 3.13557 -3.12455 0.00494 0.00000 0.00005 -0.00004 -0.00007 -0.00001 -0.00005 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00008 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00003 0.00061 -0.00022 -0.00023 -0.00007 -0.00027 -0.00017 -0.00010 0.00002 0.00004 0.00001 0.00000 0.00001 0.00002 0.00005 0.00007 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00005 0.00004 0.00009 -0.00014 0.00003 0.00025 -0.00007 -0.00023 0.00034 0.00019 -0.00012 -0.00024 0.00015 0.00013 -0.00017 -0.00006 0.00002 0.00006 0.00003 -0.00001 -0.00004 0.00005 0.00002 -0.00007 0.00011 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0.00008 0.00003 0.00009 -0.00003 -0.00001 -0.00004 -0.00002 0.00033 0.00034 0.00032 0.00034 0.00035 0.00033 0.00001 0.00002 0.00001 0.00002 -0.00006 -0.00006 -0.00005 -0.00006 0.00006 0.00019 -0.00005 -0.00002 0.00002 -0.00007 0.00000 -0.00010 0.00002 -0.00001 0.00006 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00014 -0.00016 0.00002 -0.00007 0.00000 0.00005 0.00010 0.00010 -0.00021 -0.00017 0.00010 -0.00004 -0.00012 0.00006 0.00001 -0.00003 -0.00004 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00008 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00004 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 0.00005 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00023 -0.00028 0.00012 0.00021 0.00013 0.00032 0.00040 0.00032 -0.00024 -0.00035 -0.00042 -0.00053 -0.00008 -0.00009 -0.00013 -0.00070 -0.00060 -0.00068 -0.00057 -0.00063 -0.00053 0.00003 0.00000 0.00004 -0.00002 -0.00005 -0.00001 -0.00005 -0.00008 -0.00003 0.00016 0.00016 0.00014 0.00014 0.00015 0.00013 0.00014 0.00014 0.00012 0.00004 -0.00022 0.00015 -0.00011 0.00004 -0.00006 -0.00007 -0.00018 -0.00007 -0.00001 -0.00017 -0.00011 0.00017 -0.00009 0.00028 0.00002 0.00002 0.00011 -0.00004 0.00005 -0.00024 -0.00016 0.00003 0.00010 -0.00015 -0.00014 0.00012 0.00013 -0.00001 0.00000 0.00009 0.00010 0.00002 -0.00007 0.00002 -0.00007 0.00009 0.00002 0.00009 0.00002 0.00047 0.00049 0.00049 0.00048 0.00049 0.00049 0.00008 0.00003 0.00007 0.00003 0.00001 0.00005 -0.00001 0.00004 0.00009 0.00080 -0.00028 -0.00025 -0.00004 -0.00033 -0.00017 -0.00020 0.00004 0.00003 0.00007 0.00000 0.00000 0.00001 0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00016 -0.00011 0.00006 0.00003 -0.00013 0.00008 0.00035 0.00002 -0.00045 0.00017 0.00028 -0.00016 -0.00036 0.00021 0.00014 -0.00020 -0.00011 0.00007 0.00007 0.00001 0.00000 -0.00003 0.00006 0.00001 -0.00007 0.00016 -0.00004 -0.00011 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00006 -0.00001 -0.00005 0.00007 -0.00005 -0.00003 0.00004 -0.00006 0.00003 0.00003 -0.00001 -0.00002 -0.00004 -0.00001 0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00109 -0.00108 0.00011 0.00039 0.00001 0.00025 0.00053 0.00015 0.00033 0.00023 0.00015 0.00005 -0.00048 -0.00074 -0.00067 -0.00098 -0.00085 -0.00088 -0.00074 -0.00068 -0.00054 -0.00006 -0.00008 -0.00004 -0.00018 -0.00020 -0.00016 -0.00022 -0.00024 -0.00019 0.00007 0.00008 0.00005 0.00005 0.00006 0.00003 0.00008 0.00010 0.00007 -0.00009 -0.00036 0.00002 -0.00025 0.00012 0.00009 0.00002 -0.00001 0.00002 0.00011 -0.00013 -0.00003 0.00008 -0.00006 0.00023 0.00009 -0.00001 0.00002 -0.00010 -0.00007 -0.00019 -0.00014 -0.00005 0.00000 -0.00007 -0.00007 0.00020 0.00021 0.00000 0.00001 0.00003 0.00004 0.00004 0.00000 0.00005 0.00002 0.00007 0.00002 0.00005 0.00000 0.00080 0.00083 0.00081 0.00082 0.00084 0.00083 0.00009 0.00005 0.00008 0.00005 -0.00005 -0.00001 -0.00006 -0.00002 3.48026 3.67533 3.52952 3.08797 3.11860 3.50617 3.55907 2.89231 2.08815 2.08385 2.92779 2.09197 2.09203 2.65947 2.66330 2.65195 2.65184 2.08756 2.08768 2.08890 2.66898 2.06852 2.66929 2.06892 2.67107 2.07023 2.67386 2.06982 2.68437 2.68362 2.86943 2.07175 2.07170 2.67429 2.06945 2.67259 2.06927 2.07002 2.08617 2.09280 2.08608 1.76348 1.69379 1.76541 2.05335 2.00842 1.87799 1.90637 1.90324 1.67336 1.84149 1.97385 1.74922 1.81634 1.98914 1.98956 1.92404 1.92417 1.92804 1.91940 1.90789 1.90681 1.87680 2.07848 2.06254 2.14196 2.07181 2.06023 2.15033 1.92834 1.93762 1.94159 1.88511 1.88376 1.88537 2.05771 2.09755 2.12750 2.05760 2.09415 2.13107 2.06234 2.08134 2.13910 2.06554 2.11393 2.10352 2.07228 2.10539 2.10548 2.11407 2.08401 2.08510 2.11424 2.08336 2.08558 2.10126 2.08489 2.09701 2.09641 2.08648 2.10024 2.09872 2.09301 2.09140 1.94677 1.93466 1.94745 1.87189 1.88704 1.87261 1.59706 -2.89080 3.05998 -1.09892 0.89168 1.32255 -2.83635 -0.84574 -0.17224 2.94844 1.62143 -1.54107 1.39231 -0.96199 -2.92621 -2.71062 0.38918 -0.46526 2.63455 1.50157 -1.68181 3.07842 -1.09417 0.97477 1.09533 -3.07726 -1.00832 -1.13441 0.97618 3.04512 -3.13898 -1.04793 1.05226 1.02160 3.11265 -1.07034 -1.02779 1.06327 -3.11973 3.13590 0.02376 0.01622 -3.09592 -3.13713 -0.01727 -0.01726 3.10260 3.10542 -0.00526 0.00791 -3.10277 -3.10836 0.00477 -0.01058 3.10255 0.00569 -3.13285 3.11581 -0.02273 -0.00027 3.13626 -3.11277 0.02376 -0.00374 -3.13716 3.10736 -0.02606 0.00578 3.13650 -3.11422 0.01650 -0.01587 3.12266 3.11778 -0.02687 0.01309 -3.12344 -3.12057 0.02609 2.61574 -1.58283 0.50313 -0.53394 1.55067 -2.64655 -0.00708 -3.13660 3.12628 -0.00324 0.00602 3.13555 -3.12461 0.00492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.006633 0.001749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267972e-07 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 R38 R39 R40 R41 1 1 1 2 2 2 2 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 21 21 21 5 6 8 3 4 5 9 7 22 23 10 24 25 13 14 11 12 26 27 28 16 29 17 30 18 31 19 32 16 17 21 33 34 20 35 20 36 37 38 39 40 1.8416 1.9445 1.8679 1.6342 1.6503 1.8556 1.8835 1.5307 1.105 1.1027 1.5493 1.107 1.1071 1.4073 1.4093 1.4033 1.4033 1.1047 1.1048 1.1054 1.4124 1.0946 1.4125 1.0948 1.4135 1.0955 1.415 1.0953 1.4205 1.4201 1.5184 1.0963 1.0963 1.4152 1.0951 1.4143 1.095 1.0954 1.104 1.1075 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 A64 A65 A66 A67 A68 A69 A70 5 5 6 3 3 3 4 4 5 1 1 1 1 7 7 22 6 6 6 10 10 24 1 1 13 2 2 11 7 7 7 26 26 27 9 9 16 9 9 17 8 8 18 8 8 19 16 16 17 11 11 15 12 12 15 13 13 20 14 14 20 18 18 19 15 15 15 38 38 39 1 1 1 2 2 2 2 2 2 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 21 21 21 6 8 8 4 5 9 5 9 9 2 7 22 23 22 23 23 10 24 25 24 25 25 13 14 14 11 12 12 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 17 21 21 15 33 33 15 34 34 20 35 35 20 36 36 19 37 37 38 39 40 39 40 40 101.0492 97.0535 101.1474 117.6471 115.0813 107.596 109.2067 109.046 95.9022 105.4999 113.0769 100.2319 104.0889 113.9575 113.9853 110.2508 110.253 110.4648 109.9699 109.3137 109.2522 107.5344 119.085 118.1746 122.7291 118.6972 118.0449 123.2112 110.4845 111.0196 111.2451 108.0079 107.9311 108.0242 117.8946 120.181 121.8999 117.8878 119.9885 122.1029 118.1615 119.2556 122.5598 118.3446 121.1197 120.5239 118.7355 120.6308 120.6321 121.1264 119.4062 119.4672 121.1368 119.369 119.4936 120.3932 119.4563 120.1488 120.1149 119.5471 120.3351 120.2489 119.9188 119.8287 111.5417 110.8473 111.5819 107.2506 108.1187 107.293 -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 = -0.0001|-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|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 8 5 5 5 8 8 8 5 5 6 6 3 4 9 3 3 4 4 5 5 1 1 1 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 14 14 1 1 13 13 2 2 12 12 2 2 11 11 9 9 29 29 9 9 30 30 8 8 31 31 8 8 32 32 17 17 21 21 16 16 21 21 16 16 16 17 17 17 13 13 35 35 14 14 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 5 5 6 6 6 6 6 6 8 8 8 8 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 21 21 21 21 21 21 20 20 20 20 20 20 20 2 2 7 22 23 7 22 23 13 14 13 14 1 1 1 11 12 11 12 11 12 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 18 31 18 31 19 32 19 32 16 29 16 29 17 30 17 30 15 33 15 33 15 34 15 34 20 35 20 35 20 36 20 36 11 33 11 33 12 34 12 34 38 39 40 38 39 40 19 37 19 37 18 37 18 91.5671 -165.5682 175.3179 -62.9859 51.0893 75.7626 -162.5412 -48.466 -9.8875 168.9202 92.8925 -88.2997 79.8008 -55.0757 -167.6212 -155.2508 22.3471 -26.6069 150.991 86.0724 -96.3296 176.3841 -62.6865 55.8522 62.7683 -176.3023 -57.7637 -64.9845 55.9449 174.4835 -179.8545 -60.0468 60.2871 58.5304 178.3381 -61.328 -58.8927 60.9151 -178.7511 179.6788 1.3817 0.9281 -177.3689 -179.7514 -0.9949 -0.9899 177.7665 177.9264 -0.3079 0.4604 -177.7739 -178.1007 0.2766 -0.6192 177.7582 0.3265 -179.5002 178.5286 -1.298 -0.0046 179.7024 -178.3454 1.3615 -0.21 -179.742 178.0272 -1.5049 0.3312 179.7078 -178.433 0.9436 -0.9115 178.9151 178.6328 -1.5406 0.7459 -178.9607 -178.7983 1.4951 149.8249 -90.7372 28.7809 -30.6396 88.7984 -151.6836 -0.4108 -179.7169 179.118 -0.1881 0.348 179.6547 -179.0237 -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|-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 0 0 0 0 302.3066999999998 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0.95634 1.01112 1.23020 1.19514 0.98462 0.45044 0.42563 0.28613 1.13248 0.85916 0.94704 1.01604 1.21517 1.08983 1.11583 0.47794 0.36983 0.39240 1.15962 0.83050 0.83684 0.97952 0.78400 1.01677 1.19402 0.09128 0.44156 0.52213 1.17426 0.81406 0.72058 0.76321 0.92801 0.91381 0.84513 0.15284 0.23512 0.13728 1.17426 0.81430 0.72297 0.60141 0.86760 0.89775 0.90501 0.08235 0.10553 0.14568 1.17433 0.81389 0.75134 0.52813 0.92197 0.85944 0.85051 0.01522 -0.01518 0.18667 1.17421 0.81390 0.75135 0.50958 0.85570 0.89028 0.93179 0.01576 0.07881 0.02771 1.17422 0.81435 0.72565 0.68086 0.92952 0.90212 0.88868 0.22734 0.18129 0.15931 1.17437 0.81400 0.75460 0.53989 0.86002 0.86755 0.89261 0.09197 0.19521 0.08210 1.17438 0.81401 0.75750 0.51532 0.85525 0.83352 0.92947 0.08513 0.04929 0.19095 1.17437 0.81404 0.75624 0.52920 0.96701 0.88619 0.76917 0.20794 -0.07359 0.16610 1.17436 0.81405 0.75520 0.51673 0.90754 0.92034 0.80160 0.03140 0.12784 0.23016 1.17442 0.81402 0.76416 0.36144 0.84546 0.83898 0.89809 -0.00927 0.00069 -0.17005 1.17436 0.81404 0.75228 0.53545 0.86435 0.85174 0.91550 0.15574 0.11862 0.19890 1.17436 0.81404 0.75255 0.53670 0.86347 0.86443 0.90333 0.15427 0.22035 0.10221 1.17439 0.81411 0.75686 0.51946 0.91778 0.91250 0.78856 -0.00396 0.11525 0.22532 1.17439 0.81413 0.75728 0.50997 0.93807 0.89329 0.78903 0.16362 -0.01521 0.19406 1.17441 0.81413 0.75892 0.52274 0.91694 0.91950 0.77840 0.01788 0.13067 0.19111 1.17416 0.81431 0.72457 0.72394 0.89929 0.92002 0.93252 0.17728 0.21184 0.23997 0.48753 0.15953 0.50529 0.22151 0.51460 0.26995 0.51038 0.27131 0.51401 0.26071 0.51206 0.26058 0.51389 0.27119 0.50806 0.21081 0.51070 0.21710 0.50441 0.19270 0.51604 0.22411 0.51885 0.23558 0.51864 0.23561 0.51734 0.24044 0.51763 0.24011 0.51763 0.24228 0.51174 0.25729 0.50873 0.25219 0.51196 0.25752 3.5178 -5.0945 4.3257 7.5525 -104.6746 -138.9860 -144.9795 11.4965 -7.7913 6.1678 24.8721 -9.4393 -15.4328 11.4965 -7.7913 6.1678 -9.4081 -113.2174 40.4206 36.4237 -70.3869 17.9462 -17.5395 -30.9215 29.8346 -15.9321 -7346.6298 -2796.4572 -1027.0636 -6.9613 -169.8858 -110.1265 -14.1638 -26.9500 72.6740 -1650.0706 -1490.8648 -677.3669 40.7973 29.6926 21.9388 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 0 0 0 0 302.3066999999998 AuxInfo=1/0/N:10,21,7,20,18,19,13,14,16,17,11,12,6,15,8,9,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:40S3SO1O1N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s6;s1;s2;s7;s9;s9;s8;s8;;s11s15;s12s15;s13;s14;s18s19;s15;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942977 0.000000 3.695171 1.634212 0.000000 3.281336 1.650313 2.810176 0.000000 1.841626 1.855560 2.946970 2.860325 0.000000 1.944475 3.790902 4.994888 3.338938 2.923214 0.000000 2.908110 5.144549 6.160187 4.526588 4.326467 1.530650 0.000000 1.867886 4.431987 5.089899 5.033481 2.779461 2.945229 3.537575 0.000000 4.428650 1.883471 2.842374 2.880912 2.776568 5.011158 6.503538 5.541876 0.000000 4.301929 6.114849 7.295251 5.204690 5.441909 2.526849 1.549282 4.906431 7.270431 0.000000 5.046937 2.838162 4.090891 3.177946 3.487541 5.109796 6.599344 6.128191 1.403330 7.084093 0.000000 5.309133 2.828784 3.101088 4.104163 3.594400 6.198716 7.681014 6.210560 1.403288 8.558380 2.468969 0.000000 2.832884 4.690947 5.447509 5.531968 2.853459 3.736545 4.574935 1.407324 5.338492 5.753543 5.855488 5.851507 0.000000 2.821546 5.631082 6.115293 6.093858 4.117657 3.675073 3.689193 1.409335 6.891511 5.071609 7.495325 7.543933 2.472143 0.000000 7.029057 4.686305 5.395729 5.445788 5.243986 7.392687 8.915202 7.808501 2.803334 9.462310 2.467151 2.467077 7.215021 9.212529 0.000000 6.356075 4.149907 5.213718 4.558204 4.694615 6.399800 7.890988 7.260964 2.412209 8.287429 1.412385 2.833718 6.787938 8.656520 1.420492 0.000000 6.563172 4.143692 4.487894 5.240304 4.772532 7.289416 8.805989 7.328201 2.412212 9.565486 2.833636 1.412531 6.782291 8.696551 1.420117 2.444217 0.000000 4.144928 6.075269 6.745526 6.943186 4.244319 4.919531 5.521058 2.419939 6.601534 6.619433 7.082054 6.985538 1.413469 2.837119 8.223101 7.886113 7.797858 0.000000 4.140373 6.824499 7.294137 7.397629 5.175704 4.875624 4.820517 2.425259 7.903417 6.042173 8.480247 8.445917 2.842755 1.414962 10.010960 9.532224 9.499969 2.453437 0.000000 4.661542 7.011382 7.566361 7.760714 5.225733 5.392623 5.623320 2.793725 7.778487 6.744675 8.300167 8.202979 2.454516 2.451602 9.571189 9.191842 9.102638 1.415174 1.414269 0.000000 8.485021 6.204716 6.863326 6.915777 6.684417 8.780806 10.298348 9.149454 4.321611 10.762959 3.857276 3.857247 8.433696 10.556124 1.518436 2.553698 2.553391 9.320699 11.265388 10.707661 0.000000 2.401100 3.290870 4.578758 2.445763 2.980362 1.104977 2.222032 3.821319 4.502922 2.849132 4.507984 5.789686 4.531208 4.652965 6.908460 5.840712 6.868382 5.811263 5.908120 6.397133 8.312757 0.000000 2.457818 4.099073 5.457228 3.845595 2.926782 1.102712 2.220610 2.920411 4.952787 2.866274 4.885428 6.119474 3.319356 3.802965 7.050751 6.044094 7.068074 4.413591 4.787185 5.039070 8.352467 1.811201 0.000000 3.123265 5.748860 6.687827 5.381572 4.636497 2.180196 1.107020 3.137267 7.076806 2.181802 7.244235 8.160520 4.186792 2.964229 9.445322 8.495713 9.280615 4.905403 3.924708 4.795264 10.806884 3.128154 2.553072 0.000000 3.053987 5.195998 5.981666 4.494692 4.652472 2.173914 1.107055 3.955053 6.763337 2.181032 6.994531 7.906022 5.168629 3.958062 9.334740 8.351438 9.120486 6.159042 5.195382 6.170076 10.771810 2.557117 3.120889 1.785921 0.000000 5.099587 7.087427 8.168300 6.158505 6.409240 3.490690 2.195103 5.566287 8.328748 1.104687 8.177259 9.602556 6.501916 5.471986 10.561960 9.389023 10.640810 7.245910 6.346634 7.175372 11.867363 3.860046 3.873864 2.516500 2.517893 0.000000 4.596854 5.907454 7.113100 4.752692 5.558265 2.788270 2.201957 5.538869 7.019919 1.104760 6.739722 8.365155 6.365839 5.865338 9.175006 7.938972 9.344881 7.366390 6.943228 7.620301 10.468097 2.661556 3.233851 3.106862 2.539032 1.787570 0.000000 4.645797 6.399659 7.718222 5.598882 5.545420 2.793894 2.205291 4.990558 7.321197 1.105399 6.995740 8.605285 5.599186 5.250270 9.284588 8.087082 9.499539 6.356680 6.055104 6.559276 10.500689 3.213897 2.688213 2.546322 3.108926 1.787216 1.788331 0.000000 4.780084 2.943926 4.409742 2.737638 3.507552 4.461884 5.884506 5.966153 2.170717 6.202967 1.094613 3.450308 5.842725 7.274475 3.468097 2.197032 3.927647 7.105681 8.316189 8.241604 4.749009 3.761226 4.256723 6.612547 6.308969 7.293086 5.783612 6.109975 0.000000 5.252071 2.924566 2.631390 4.394552 3.689280 6.441727 7.855315 6.111285 2.168792 8.883971 3.449126 1.094819 5.833714 7.359491 3.469433 3.927824 2.199451 6.934254 8.252268 8.067052 4.751042 6.106462 6.475809 8.274363 7.975099 9.880991 8.747371 9.021224 4.334663 0.000000 2.930040 4.061322 4.941123 5.024744 2.251720 3.789047 4.920672 2.165095 4.411105 6.003142 4.891539 4.894658 1.095515 3.449406 6.137513 5.746299 5.746576 2.205622 3.937264 3.462464 7.339902 4.370983 3.274199 4.751726 5.537534 6.876611 6.461515 5.802286 4.980225 4.983840 0.000000 2.944058 5.820512 6.193117 6.090800 4.557972 3.707774 3.393489 2.186661 7.291879 4.820270 7.920665 8.008756 3.462185 1.095295 9.781773 9.169412 9.243515 3.932126 2.185422 3.446948 11.182864 4.617962 4.113716 2.705328 3.384677 5.076211 5.587995 5.209833 7.624929 7.781875 4.345587 0.000000 7.034404 5.009678 6.186395 5.156536 5.469908 6.804120 8.240063 7.911909 3.408380 8.442702 2.171934 3.929991 7.421182 9.291164 2.179880 1.096320 3.438227 8.474913 10.142449 9.778157 2.756192 6.219118 6.368079 8.872848 8.769084 9.536967 8.042285 8.150781 2.529331 5.023956 6.397774 9.807910 0.000000 7.364080 5.000134 5.074453 6.202237 5.587864 8.242309 9.749170 8.020583 3.408126 10.574957 3.929900 2.171641 7.411190 9.356593 2.179810 3.438449 1.096295 8.327624 10.087667 9.627803 2.756296 7.866894 8.025658 10.174359 10.038524 11.641018 10.385861 10.515811 5.023793 2.532275 6.397432 9.930040 4.345062 0.000000 5.005248 6.574005 7.272976 7.537388 4.767800 5.717433 6.431552 3.414570 6.810088 7.430202 7.222745 7.067290 2.172452 3.932181 8.079347 7.849404 7.705172 1.095108 3.445667 2.181448 9.039725 6.543012 5.077904 5.858747 7.133489 8.100991 8.145056 7.055772 7.342462 7.070701 2.541883 5.027095 8.401903 8.160259 0.000000 4.996225 7.766756 8.155521 8.266201 6.186265 5.648542 5.338220 3.419767 8.935100 6.498251 9.525199 9.480584 3.937709 2.174693 11.093499 10.603688 10.562055 3.446970 1.095008 2.182543 12.356907 6.693063 5.645217 4.353596 5.608393 6.627972 7.455082 6.567723 9.326934 9.244357 5.032034 2.511315 11.208359 11.137413 4.352249 0.000000 5.756933 8.061230 8.589620 8.841314 6.264223 6.430619 6.587248 3.889127 8.742599 7.627275 9.242987 9.098739 3.444917 3.442567 10.385585 10.059608 9.925974 2.179223 2.177439 1.095406 11.446562 7.450784 6.022983 5.694721 7.151247 7.988540 8.549589 7.376779 9.211909 8.954537 4.371047 4.350917 10.621250 10.394461 2.511551 2.512184 0.000000 9.112334 6.690212 7.111019 7.496937 7.301283 9.567302 11.092046 9.802309 4.842610 11.634283 4.613200 4.111538 9.102373 11.197220 2.180681 3.424601 2.719738 9.980903 11.910446 11.358270 1.103960 9.082602 9.206525 11.602365 11.498960 12.735394 11.328367 11.430291 5.572459 4.836330 8.017848 11.806977 3.744434 2.515229 9.694052 12.994632 12.089301 0.000000 8.678157 6.674929 7.402166 7.474724 6.863694 8.971022 10.482489 9.124549 4.817107 10.949661 4.354149 4.345020 8.263607 10.519423 2.174627 3.089946 3.075789 9.011351 11.103391 10.420579 1.107458 8.622035 8.427646 10.897290 11.041346 12.050675 10.748051 10.596259 5.211199 5.199994 7.172328 11.233636 3.204815 3.180864 8.611522 12.197307 11.079649 1.780537 0.000000 8.998146 6.693567 7.467292 7.167118 7.257398 9.083906 10.570484 9.754461 4.842907 10.888153 4.107506 4.617416 9.091129 11.163177 2.181141 2.713201 3.430403 10.014451 11.915261 11.394100 1.103904 8.537674 8.647986 11.145690 11.059677 11.988520 10.512001 10.598337 4.827673 5.580259 8.003365 11.755356 2.501583 3.754380 9.759090 13.005479 12.151687 1.787543 1.780977 0.000000 0.3773452 0.1331569 0.1176999 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= 252 253 253 253 254 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14878 NPrTT= 73649 LenC2= 12308 LenP2D= 36668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 249 249 249 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1620.05246802667 -1620.00005922049 0.052408806184 -1620.49002577831 -0.489966557823 -1615.77837784991 4.711647928405 -1620.31281202770 -4.534434177799 -1620.73847994721 -0.425667919504 -1620.81091237353 -0.072432426325 -1620.82133971515 -0.010427341615 -1620.82485015255 -0.003510437402 -1620.82512976816 -0.000279615614 -1620.82514042059 -0.000010652430 -1620.82514483413 -0.000004413532 -1620.82530323038 -0.000158396249 -1620.82530349646 -0.000000266082 -1620.82530343271 0.000000063748 -1620.82530374835 -0.000000315639 -1620.82530376722 -0.000000018876 -1620.82530376837 -0.000000001151 -1620.82530376848 -0.000000000104 -1620.82530376853 -0.000000000053 -1620.82530376854 -0.000000000010 -1620.82530377 21 1.616897844685e+03 -7.752240265159e+03 2.544130319411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38402670e+00 -2.00432202e+00 1.70187357e+00 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 16 16 8 8 7 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 1 1 1 1 1 1 1 1 1 0.034124310 0.035526416 -0.040050568 0.028242584 -0.089062525 0.033457589 -0.039387160 0.050247234 -0.170879978 0.022843334 0.124886455 0.110652982 -0.035134352 -0.075414958 0.007128129 0.000064832 0.034491060 0.040612264 0.010197157 0.001625655 -0.003131909 0.009540871 -0.023881149 0.005743026 -0.038165510 -0.033505274 0.020153898 0.000498418 0.003597918 0.002976756 0.009423751 0.012351010 0.011519816 0.005725763 -0.004044866 -0.016112036 -0.016523265 -0.000606051 0.004545028 0.006883457 0.006724394 -0.004473202 -0.006401352 -0.002600091 0.003133282 -0.000757148 0.000015743 -0.001958126 0.001161646 0.001312652 -0.001143185 -0.005108873 -0.003723903 0.003581173 0.008621823 -0.002607233 -0.000177548 0.007121193 -0.009022084 0.001847648 -0.009952881 -0.006353151 0.003939774 0.005530939 -0.008893854 -0.009339686 0.001093521 -0.007829692 -0.003440496 -0.000181282 0.000590756 0.000330532 -0.001485926 -0.001208030 0.000855829 0.005755229 0.002066278 -0.000669307 -0.003770996 0.003382568 -0.000915538 -0.000109716 -0.003781113 0.005419774 0.001360938 0.000041203 -0.002046383 0.001205880 0.001380428 -0.000400967 -0.000329704 0.003539109 -0.003027296 0.000714983 0.002975618 -0.002900482 -0.002554315 0.001078209 0.004720879 -0.002547356 -0.003635896 -0.002999394 -0.002390545 -0.002814288 0.001775688 0.004110066 0.000088687 -0.001270904 0.001889960 -0.003579935 0.000490715 -0.001101203 -0.001536421 -0.003405076 0.000643571 -0.004167880 0.002375194 -0.000852641 0.002347003 0.003082104 0.170879978 0.027587251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1620.93227659954 -1620.93229545571 -0.000018856163 -1620.93229302868 0.000002427030 -1620.93229560752 -0.000002578841 -1620.93229582933 -0.000000221809 -1620.93229583650 -0.000000007172 -1620.93229583927 -0.000000002773 -1620.93229583959 -0.000000000319 -1620.93229583964 -0.000000000050 -1620.93229583961 0.000000000038 -1620.93229584 10 1.614584449494e+03 -7.594137218575e+03 2.467062196204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -88.267427 -88.188833 -18.731851 -18.731512 -14.008413 -9.967847 -9.942576 -9.941178 -9.939167 -9.935877 -9.933704 -9.933091 -9.932371 -9.927324 -9.921268 -9.919543 -9.918137 -9.913722 -9.913102 -9.901871 -9.898670 -7.858269 -7.786872 -5.877665 -5.876821 -5.875588 -5.806797 -5.805934 -5.799437 -0.937848 -0.840812 -0.829507 -0.794079 -0.791816 -0.737108 -0.721120 -0.709582 -0.704040 -0.685926 -0.673545 -0.637878 -0.615333 -0.581220 -0.571690 -0.559691 -0.554896 -0.540996 -0.519249 -0.488952 -0.461765 -0.444807 -0.436407 -0.430627 -0.426561 -0.417038 -0.412850 -0.407642 -0.400893 -0.393949 -0.385137 -0.384577 -0.379855 -0.376919 -0.367364 -0.359406 -0.354653 -0.345163 -0.335362 -0.330775 -0.327366 -0.324787 -0.322499 -0.318269 -0.308373 -0.308271 -0.279842 -0.255048 -0.253010 -0.235914 -0.231547 -0.221054 -0.216809 -0.208852 -0.205597 -0.177466 -0.077281 -0.067775 -0.065494 -0.056512 -0.046102 -0.043724 -0.019162 -0.018021 0.007771 0.044015 0.048034 0.070579 0.083968 0.086221 0.092048 0.093269 0.103285 0.108553 0.110648 0.113735 0.121028 0.131230 0.135024 0.143126 0.150053 0.152764 0.154555 0.156181 0.159125 0.161865 0.171244 0.176461 0.178397 0.190076 0.197725 0.202094 0.204811 0.216539 0.219341 0.235421 0.243025 0.251652 0.257081 0.259367 0.261052 0.265393 0.269341 0.282778 0.284147 0.291739 0.298452 0.308309 0.310900 0.314648 0.330017 0.334072 0.337212 0.337613 0.341531 0.347308 0.352949 0.359284 0.362952 0.371058 0.373778 0.381484 0.386375 0.391627 0.391904 0.398794 0.399573 0.406328 0.412513 0.416503 0.419999 0.424331 0.428938 0.432039 0.436334 0.448212 0.462269 0.482417 0.492444 0.496350 0.520774 0.533249 0.561231 0.568643 0.574936 0.583834 0.588473 0.603264 0.611947 0.614641 0.624754 0.631714 0.640889 0.658382 0.672365 0.683184 0.718815 0.725069 0.726101 0.737993 0.743298 0.746751 0.794987 0.813279 0.821902 0.841402 0.855154 0.867029 0.874043 0.887443 0.891386 0.898132 0.906438 0.944975 0.955176 0.967860 0.977853 0.983318 0.995671 1.001735 1.010009 1.029747 1.036638 1.038707 1.063331 1.066264 1.075498 1.080371 1.097708 1.112850 1.124765 1.147829 1.168543 1.174076 1.189282 1.205364 1.225181 1.263229 1.269172 1.317157 1.336209 1.371139 1.413564 1.447552 1.473213 1.569341 5.070882 5.090706 5.131598 5.144678 5.171571 5.264352 7.397330 7.563088 22.263971 22.292657 22.479322 22.509281 22.522962 22.527032 22.567379 22.594836 22.608055 22.614759 22.641855 22.646157 22.650147 22.692475 22.747460 22.775881 31.402081 41.444487 41.480459 191.636893 191.838634 121.098261 121.096204 29.119227 29.119759 22.049210 15.954786 15.955177 15.955833 15.953312 15.956101 15.956105 15.955826 15.954607 15.956823 15.958528 15.954683 15.954670 15.955081 15.955101 15.957723 15.956058 18.407590 18.397312 17.471353 17.474926 17.476555 17.461278 17.463663 17.472846 2.550469 2.805364 1.886963 1.734198 1.539896 1.613061 1.698658 1.648723 1.645591 1.621687 1.912005 1.604537 1.692635 1.756987 1.765312 1.460337 1.550511 1.524612 1.687736 1.158474 1.563639 1.090391 1.548574 1.248163 1.334106 1.427224 1.564044 1.457105 1.337188 1.325435 1.464935 1.200897 0.957641 1.335538 2.305049 1.314927 1.070709 1.281310 1.378782 1.393078 1.446809 1.164081 1.231828 1.537217 1.352878 1.202075 2.046491 1.188853 1.239366 1.164391 1.279397 2.132561 2.064862 2.268734 2.132531 1.985064 1.622539 2.073918 1.475649 2.950305 1.392349 1.961530 2.477412 2.130348 2.719045 2.800362 2.825766 1.621643 1.189732 1.207955 1.606694 1.242690 1.250409 1.232041 1.287120 1.175992 1.186870 1.236331 1.125090 1.263150 1.311903 1.211046 1.104624 1.195673 1.248173 0.984682 1.243467 1.220297 1.233291 1.088843 0.940639 1.091121 1.266062 1.257874 1.213285 1.325940 1.412166 1.233702 1.383790 1.152120 1.217766 1.380497 1.367928 1.299026 1.426376 1.300215 1.328244 1.342965 1.687478 1.510107 1.505337 1.814480 1.834953 1.854676 1.502706 1.230783 1.700432 1.940052 1.635847 1.688565 1.823128 1.729845 1.874117 1.748309 1.698334 1.965743 1.954972 2.262113 2.301886 2.346392 2.114906 1.800449 2.317853 1.659827 1.944440 2.153416 1.825905 1.960595 2.074527 1.748387 2.318053 2.447785 2.310320 2.354715 2.268459 2.531809 2.106448 2.751162 2.646961 3.292615 2.635284 2.597753 2.022828 1.967630 2.387307 2.526064 2.409221 2.642705 2.592643 2.581798 2.488808 2.255452 2.689751 2.522755 2.774615 2.692726 2.672889 2.687016 3.012758 3.000279 2.958213 2.928312 2.889622 2.942089 3.027527 3.130869 3.018179 3.085566 3.027797 2.969241 3.105768 3.053973 3.004950 2.942524 2.666057 2.836211 2.718455 2.688310 2.985221 2.716412 2.823499 2.857759 2.593642 2.871356 2.794823 2.714691 3.001166 2.630493 2.655055 2.756433 2.743793 3.104017 4.493499 3.057449 2.929624 4.787060 13.866487 13.849943 13.868317 13.851106 13.847700 13.833823 29.736369 29.855859 57.406934 57.407678 57.412634 57.407044 57.410611 57.406952 57.408025 57.397142 57.401698 57.391718 57.381482 57.391552 57.384421 57.395699 57.382129 57.383529 80.076687 105.857123 105.853514 495.367676 495.515019 1.614584449494D+03 PT6168.500S 2018-02-27T06:46:21.000+01:00 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 37 38 39 40 S S O O N 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 H H H H H H H H H 0.724732 1.057595 -0.531235 -0.615732 -0.856244 -0.684309 -0.316852 -0.086331 -0.049103 -0.683345 -0.272326 -0.204826 -0.196684 -0.279225 0.482063 -0.380973 -0.385718 -0.220277 -0.218630 -0.224674 -0.817896 0.352935 0.273202 0.215453 0.218309 0.225278 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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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74114 1.22718 0.98040 1.00379 1.10296 0.88921 1.79405 1.79552 1.80211 0.21082 0.21027 0.20994 0.64919 0.67415 0.74983 0.39081 0.41900 0.66465 0.74106 1.22733 0.97828 1.00473 1.14389 0.58809 1.79764 1.79613 1.79631 0.21006 0.20892 0.20854 0.69614 0.69092 0.69674 0.54695 0.39986 0.36650 1.13286 0.85893 0.97809 1.01304 1.21457 1.22267 0.82323 0.49965 0.49952 0.29358 1.13284 0.85898 0.97291 1.01383 1.21343 0.88929 1.16201 0.51843 0.32878 0.48462 1.16070 0.82955 0.92515 1.04644 0.65493 0.88993 1.07617 0.15540 0.38398 0.48535 1.17445 0.81402 0.73071 0.76029 0.93198 0.89214 0.78109 0.15233 0.21672 0.14267 1.17428 0.81432 0.72429 0.60985 0.86726 0.89906 0.89644 0.09646 0.10661 0.13212 1.17445 0.81396 0.74931 0.56514 0.89186 0.83144 0.84541 0.02179 0.01636 0.20150 1.17445 0.81390 0.74994 0.57227 0.80598 0.86114 0.90366 0.03749 0.11469 0.00197 1.17426 0.81438 0.72514 0.68924 0.92707 0.90084 0.87296 0.22594 0.18744 0.14743 1.17440 0.81405 0.75674 0.53060 0.87610 0.84753 0.88689 0.11121 0.20388 0.03797 1.17440 0.81405 0.75678 0.53650 0.85938 0.81418 0.93697 0.04461 0.10595 0.20400 1.17440 0.81405 0.75759 0.54737 0.96975 0.87462 0.76608 0.18987 -0.09714 0.17429 1.17440 0.81409 0.75582 0.52818 0.89622 0.91741 0.79818 0.00044 0.14579 0.22880 1.17446 0.81406 0.76205 0.38619 0.85413 0.81740 0.88949 -0.03528 0.03114 -0.14720 1.17440 0.81407 0.75289 0.54601 0.86554 0.83437 0.90974 0.11409 0.14937 0.21034 1.17440 0.81406 0.75285 0.54770 0.87291 0.84024 0.89644 0.16417 0.22976 0.07399 1.17442 0.81412 0.75611 0.53738 0.90842 0.90968 0.78289 -0.01543 0.13705 0.22591 1.17442 0.81416 0.75760 0.52097 0.93290 0.88399 0.78459 0.15992 -0.01116 0.19885 1.17444 0.81416 0.75867 0.53112 0.91342 0.91049 0.77396 0.03578 0.11293 0.19323 1.17419 0.81433 0.72366 0.73142 0.88731 0.92129 0.92415 0.17214 0.22343 0.23125 0.49887 0.17368 0.50624 0.22108 0.51350 0.26822 0.51108 0.27020 0.50977 0.26541 0.50929 0.26431 0.50989 0.27536 0.50854 0.21817 0.50693 0.20823 0.50275 0.17604 0.51300 0.22998 0.51515 0.24713 0.51493 0.24583 0.51414 0.24595 0.51435 0.24634 0.51459 0.24791 0.50954 0.26109 0.50623 0.25557 0.50976 0.26215 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 37 38 39 40 S S O O N 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 H H H H H H H H H 0.484982 0.901899 -0.536155 -0.575108 -0.607601 -0.596410 -0.320674 -0.111217 -0.035487 -0.664693 -0.239366 -0.246814 -0.170878 -0.259328 0.453572 -0.370814 -0.366526 -0.230565 -0.216236 -0.218193 -0.803177 0.327444 0.272678 0.218272 0.218723 0.224821 0.226399 0.214747 0.273296 0.284836 0.321217 0.257024 0.237721 0.239238 0.239906 0.239312 0.237497 0.229366 0.238204 0.228090 0.00000 1.68886701e+00 -1.57755994e+00 2.15478432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2927 -4.0098 5.4769 8.0313 -98.0811 -137.4866 -148.6809 9.8557 -8.7424 7.6463 30.0018 -9.4037 -20.5981 9.8557 -8.7424 7.6463 -11.3470 -78.2026 89.5800 41.0743 -64.7087 26.3610 -16.0115 -14.7740 42.4508 -15.0518 -8107.1409 -2528.6410 -1377.1274 97.5703 -181.7481 -24.0330 -70.2529 -21.7608 -4.3364 -1763.5810 -1707.1277 -664.9800 24.0297 51.3487 60.3182 0 -1620.9322958 4.712E-9 1.832E-5 22.3056093,-6.991455,-15.3141542,7.3274775,-6.4997679,5.6848158 C01 [X(C16H19N1O2S2)] 1.688867 -1.5775599 2.1547843 @ 0.000018415 -0.000057628 -0.000044248 0.000021477 0.000013707 -0.000047022 0.000017929 -0.000005811 0.000072506 -0.000009851 -0.000001478 -0.000014380 -0.000055683 -0.000008368 -0.000013560 0.000089069 0.000063322 0.000017254 -0.000043042 -0.000017976 -0.000000887 -0.000032848 0.000029881 0.000003242 0.000034867 0.000012412 0.000006117 -0.000007038 0.000006242 0.000016052 -0.000016149 -0.000028513 -0.000000467 0.000000810 -0.000012933 0.000008989 0.000006675 -0.000016631 -0.000006853 0.000009689 -0.000009764 0.000006274 -0.000003984 -0.000009181 -0.000010107 0.000011955 0.000001404 -0.000007248 0.000000204 0.000011849 -0.000002817 0.000007636 0.000007613 0.000002662 -0.000008173 0.000008944 0.000002478 -0.000004564 -0.000000959 0.000003962 -0.000002566 -0.000002753 -0.000002231 -0.000021306 -0.000001275 0.000012172 -0.000021209 -0.000004975 0.000000666 0.000000497 0.000003094 -0.000000246 0.000004194 -0.000001648 0.000002283 -0.000004687 0.000002184 0.000002752 -0.000000668 -0.000002732 0.000001501 -0.000002352 0.000002702 -0.000000847 -0.000003225 0.000002202 0.000001101 0.000002644 0.000001222 -0.000004351 0.000000014 0.000008037 0.000005402 0.000001216 0.000001172 0.000003116 -0.000000443 0.000001179 -0.000003540 0.000002986 0.000000248 -0.000005143 0.000000288 0.000002714 0.000001764 0.000000739 0.000001773 0.000005107 0.000001861 0.000003271 0.000001970 0.000005084 -0.000003802 -0.000003782 0.000000026 0.000001935 -0.000000883 -0.000000487 -0.000000682 -0.000008756 302.3066999999998 AuxInfo=1/0/N:10,21,7,20,18,19,13,14,16,17,11,12,6,15,8,9,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:40S3SO1O1N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s6;s1;s2;s7;s9;s9;s8;s8;;s11s15;s12s15;s13;s14;s18s19;s15;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264202 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H19NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.3066999999998 0 1 AuxInfo=1/0/N:10,21,7,20,18,19,13,14,16,17,11,12,6,15,8,9,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:40S3SO1O1N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s6;s1;s2;s7;s9;s9;s8;s8;;s11s15;s12s15;s13;s14;s18s19;s15;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7656.inp" -scrdir="/scratch/" chk=000264202-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 000264202 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 32 32 16 16 14 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 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000189 0.000038 0.080660 0.026982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.579976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.5582713688 264 604 264 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 40 40 40 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 0 0 0 0 302.3066999999998 AuxInfo=1/0/N:10,21,7,20,18,19,13,14,16,17,11,12,6,15,8,9,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:40S3SO1O1N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s6;s1;s2;s7;s9;s9;s8;s8;;s11s15;s12s15;s13;s14;s18s19;s15;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942976 0.000000 3.695171 1.634212 0.000000 3.281335 1.650313 2.810176 0.000000 1.841625 1.855560 2.946970 2.860325 0.000000 1.944475 3.790903 4.994888 3.338939 2.923214 0.000000 2.908110 5.144549 6.160187 4.526588 4.326467 1.530650 0.000000 1.867886 4.431987 5.089899 5.033481 2.779461 2.945228 3.537574 0.000000 4.428650 1.883472 2.842374 2.880912 2.776568 5.011158 6.503538 5.541876 0.000000 4.301929 6.114849 7.295251 5.204689 5.441909 2.526849 1.549281 4.906430 7.270431 0.000000 5.046936 2.838161 4.090891 3.177946 3.487540 5.109796 6.599343 6.128190 1.403329 7.084093 0.000000 5.309133 2.828784 3.101087 4.104163 3.594400 6.198716 7.681014 6.210560 1.403288 8.558380 2.468968 0.000000 2.832885 4.690948 5.447510 5.531969 2.853460 3.736545 4.574935 1.407324 5.338493 5.753543 5.855489 5.851507 0.000000 2.821547 5.631082 6.115293 6.093858 4.117657 3.675073 3.689193 1.409335 6.891512 5.071608 7.495324 7.543933 2.472144 0.000000 7.029056 4.686305 5.395729 5.445788 5.243985 7.392687 8.915201 7.808501 2.803334 9.462310 2.467151 2.467077 7.215021 9.212529 0.000000 6.356074 4.149907 5.213718 4.558204 4.694615 6.399800 7.890988 7.260964 2.412209 8.287429 1.412385 2.833718 6.787939 8.656521 1.420492 0.000000 6.563172 4.143693 4.487894 5.240304 4.772532 7.289416 8.805989 7.328201 2.412212 9.565486 2.833636 1.412532 6.782292 8.696551 1.420116 2.444217 0.000000 4.144929 6.075269 6.745527 6.943186 4.244319 4.919531 5.521058 2.419940 6.601534 6.619433 7.082054 6.985538 1.413469 2.837120 8.223101 7.886113 7.797858 0.000000 4.140374 6.824499 7.294137 7.397629 5.175704 4.875624 4.820517 2.425260 7.903417 6.042173 8.480246 8.445917 2.842755 1.414962 10.010960 9.532225 9.499969 2.453437 0.000000 4.661542 7.011382 7.566361 7.760714 5.225734 5.392622 5.623320 2.793725 7.778487 6.744675 8.300166 8.202979 2.454515 2.451602 9.571189 9.191842 9.102638 1.415174 1.414269 0.000000 8.485020 6.204716 6.863326 6.915777 6.684417 8.780806 10.298348 9.149454 4.321611 10.762958 3.857276 3.857248 8.433697 10.556124 1.518436 2.553697 2.553391 9.320700 11.265388 10.707661 0.000000 2.401100 3.290870 4.578758 2.445763 2.980362 1.104977 2.222031 3.821318 4.502922 2.849131 4.507983 5.789686 4.531208 4.652965 6.908460 5.840712 6.868382 5.811263 5.908119 6.397132 8.312757 0.000000 2.457818 4.099073 5.457229 3.845595 2.926783 1.102712 2.220610 2.920411 4.952787 2.866274 4.885427 6.119474 3.319356 3.802965 7.050751 6.044094 7.068074 4.413592 4.787185 5.039070 8.352466 1.811201 0.000000 3.123266 5.748860 6.687827 5.381572 4.636498 2.180196 1.107020 3.137266 7.076806 2.181802 7.244234 8.160520 4.186792 2.964228 9.445321 8.495713 9.280615 4.905403 3.924708 4.795263 10.806884 3.128154 2.553072 0.000000 3.053987 5.195997 5.981665 4.494692 4.652471 2.173914 1.107055 3.955052 6.763336 2.181032 6.994530 7.906021 5.168629 3.958061 9.334739 8.351438 9.120485 6.159042 5.195382 6.170075 10.771809 2.557116 3.120889 1.785922 0.000000 5.099587 7.087427 8.168301 6.158505 6.409241 3.490690 2.195103 5.566287 8.328748 1.104687 8.177259 9.602556 6.501916 5.471986 10.561960 9.389023 10.640810 7.245911 6.346634 7.175372 11.867363 3.860046 3.873864 2.516501 2.517893 0.000000 4.596855 5.907454 7.113100 4.752692 5.558266 2.788270 2.201958 5.538869 7.019919 1.104760 6.739722 8.365156 6.365839 5.865338 9.175007 7.938973 9.344881 7.366391 6.943229 7.620302 10.468098 2.661557 3.233851 3.106863 2.539033 1.787570 0.000000 4.645796 6.399659 7.718222 5.598882 5.545420 2.793893 2.205291 4.990557 7.321196 1.105399 6.995739 8.605284 5.599186 5.250269 9.284588 8.087082 9.499538 6.356679 6.055103 6.559275 10.500688 3.213896 2.688212 2.546322 3.108926 1.787216 1.788331 0.000000 4.780083 2.943926 4.409743 2.737638 3.507551 4.461884 5.884505 5.966153 2.170717 6.202966 1.094613 3.450308 5.842726 7.274475 3.468098 2.197032 3.927648 7.105681 8.316189 8.241604 4.749009 3.761226 4.256722 6.612547 6.308968 7.293086 5.783612 6.109974 0.000000 5.252071 2.924567 2.631390 4.394552 3.689280 6.441727 7.855315 6.111284 2.168793 8.883971 3.449126 1.094819 5.833714 7.359492 3.469433 3.927824 2.199452 6.934254 8.252268 8.067052 4.751042 6.106463 6.475810 8.274363 7.975099 9.880991 8.747371 9.021224 4.334663 0.000000 2.930040 4.061322 4.941124 5.024744 2.251720 3.789047 4.920671 2.165094 4.411105 6.003141 4.891538 4.894658 1.095516 3.449406 6.137513 5.746299 5.746576 2.205622 3.937264 3.462464 7.339902 4.370983 3.274199 4.751725 5.537534 6.876611 6.461515 5.802285 4.980225 4.983840 0.000000 2.944058 5.820512 6.193117 6.090800 4.557972 3.707773 3.393489 2.186661 7.291879 4.820270 7.920664 8.008756 3.462185 1.095295 9.781773 9.169412 9.243515 3.932126 2.185422 3.446948 11.182864 4.617961 4.113716 2.705327 3.384676 5.076211 5.587995 5.209832 7.624928 7.781875 4.345587 0.000000 7.034404 5.009679 6.186395 5.156537 5.469908 6.804121 8.240063 7.911908 3.408380 8.442701 2.171935 3.929991 7.421183 9.291164 2.179881 1.096321 3.438227 8.474913 10.142450 9.778157 2.756192 6.219118 6.368079 8.872848 8.769084 9.536966 8.042285 8.150780 2.529331 5.023956 6.397774 9.807910 0.000000 7.364081 5.000134 5.074454 6.202238 5.587864 8.242310 9.749170 8.020583 3.408126 10.574957 3.929900 2.171642 7.411191 9.356594 2.179809 3.438448 1.096295 8.327624 10.087667 9.627804 2.756296 7.866894 8.025659 10.174360 10.038524 11.641019 10.385862 10.515811 5.023794 2.532276 6.397432 9.930040 4.345062 0.000000 5.005248 6.574005 7.272976 7.537388 4.767800 5.717433 6.431551 3.414570 6.810088 7.430202 7.222745 7.067290 2.172452 3.932181 8.079347 7.849405 7.705172 1.095107 3.445667 2.181448 9.039725 6.543011 5.077904 5.858747 7.133489 8.100991 8.145056 7.055771 7.342462 7.070701 2.541883 5.027095 8.401904 8.160259 0.000000 4.996225 7.766755 8.155521 8.266201 6.186265 5.648541 5.338220 3.419767 8.935100 6.498250 9.525198 9.480584 3.937708 2.174692 11.093498 10.603688 10.562055 3.446970 1.095007 2.182543 12.356907 6.693062 5.645217 4.353595 5.608393 6.627972 7.455082 6.567722 9.326933 9.244357 5.032034 2.511315 11.208359 11.137413 4.352249 0.000000 5.756933 8.061230 8.589621 8.841314 6.264224 6.430618 6.587248 3.889128 8.742600 7.627275 9.242987 9.098740 3.444917 3.442568 10.385585 10.059608 9.925974 2.179223 2.177439 1.095406 11.446563 7.450784 6.022984 5.694720 7.151247 7.988540 8.549589 7.376779 9.211909 8.954537 4.371047 4.350917 10.621250 10.394462 2.511551 2.512184 0.000000 9.112334 6.690212 7.111019 7.496937 7.301283 9.567302 11.092046 9.802309 4.842610 11.634283 4.613200 4.111539 9.102373 11.197220 2.180681 3.424601 2.719738 9.980903 11.910447 11.358270 1.103960 9.082602 9.206525 11.602364 11.498960 12.735394 11.328367 11.430290 5.572460 4.836330 8.017848 11.806977 3.744434 2.515229 9.694052 12.994632 12.089302 0.000000 8.678157 6.674930 7.402167 7.474725 6.863693 8.971022 10.482488 9.124549 4.817107 10.949660 4.354150 4.345021 8.263607 10.519423 2.174627 3.089946 3.075789 9.011351 11.103390 10.420579 1.107458 8.622034 8.427645 10.897290 11.041346 12.050675 10.748051 10.596258 5.211199 5.199994 7.172328 11.233635 3.204815 3.180864 8.611521 12.197306 11.079649 1.780538 0.000000 8.998145 6.693568 7.467292 7.167119 7.257398 9.083906 10.570484 9.754461 4.842907 10.888153 4.107506 4.617416 9.091130 11.163177 2.181142 2.713201 3.430403 10.014451 11.915262 11.394100 1.103904 8.537675 8.647986 11.145690 11.059677 11.988520 10.512001 10.598337 4.827673 5.580259 8.003365 11.755356 2.501583 3.754379 9.759091 13.005479 12.151687 1.787542 1.780977 0.000000 C16H19NO2S2 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 0 0 0 0 302.3066999999998 AuxInfo=1/0/N:10,21,7,20,18,19,13,14,16,17,11,12,6,15,8,9,5,3,4,1,2/E:(5,6)(7,8)(9,10)(11,12)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.2,18.1,19.1,20.3/rA:40S3SO1O1N2CCC3C3CC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s1;s6;s1;s2;s7;s9;s9;s8;s8;;s11s15;s12s15;s13;s14;s18s19;s15;s6;s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3773452 0.1331569 0.1176999 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= 14878 NPrTT= 73649 LenC2= 12308 LenP2D= 36668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.69D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 249 249 250 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1620.11304039999 -1618.41293543108 1.700104968916 -1619.23632265523 -0.823387224157 -1617.98956766909 1.246754986139 -1620.88335333760 -2.893785668512 -1620.74824247575 0.135110861856 -1620.85478289627 -0.106540420521 -1620.92019748829 -0.065414592023 -1620.93151727898 -0.011319790685 -1620.93201201071 -0.000494731729 -1620.93221676318 -0.000204752474 -1620.93225137353 -0.000034610351 -1620.93225352939 -0.000002155859 -1620.93225847531 -0.000004945917 -1620.93225875183 -0.000000276520 -1620.93225862313 0.000000128701 -1620.93225882157 -0.000000198447 -1620.93225891977 -0.000000098200 -1620.93225892193 -0.000000002152 -1620.93225892208 -0.000000000158 -1620.93225892217 -0.000000000084 -1620.93225892214 0.000000000031 -1620.93225892 22 1.614584701129e+03 -7.594137667545e+03 2.467062436125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134323. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 5.29D+02 7.30D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.93D+02 3.74D+00. 120 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 8.64D-01 1.42D-01. 120 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 4.17D-04 2.31D-03. 88 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 7.91D-08 2.75D-05. 10 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 4.62D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.42D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.656 -11.484 225.769 9.541 -0.039 183.085 511.506 -40.193 467.535 22.170 1.889 405.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3503.100S 2018-02-27T07:01:07.000+01:00 -88.26742 -88.18883 -18.73185 -18.73151 -14.00840 -9.96784 -9.94258 -9.94117 -9.93916 -9.93588 -9.93370 -9.93309 -9.93237 -9.92732 -9.92127 -9.91954 -9.91814 -9.91372 -9.91310 -9.90187 -9.89867 -7.85826 -7.78687 -5.87766 -5.87682 -5.87558 -5.80679 -5.80593 -5.79943 -0.93784 -0.84081 -0.82951 -0.79408 -0.79181 -0.73711 -0.72112 -0.70958 -0.70404 -0.68593 -0.67354 -0.63788 -0.61533 -0.58122 -0.57169 -0.55969 -0.55490 -0.54100 -0.51925 -0.48895 -0.46175 -0.44481 -0.43641 -0.43063 -0.42656 -0.41704 -0.41285 -0.40764 -0.40089 -0.39395 -0.38514 -0.38458 -0.37986 -0.37692 -0.36736 -0.35941 -0.35465 -0.34516 -0.33536 -0.33078 -0.32737 -0.32479 -0.32250 -0.31827 -0.30837 -0.30827 -0.27984 -0.25505 -0.25301 -0.23591 -0.23155 -0.22105 -0.21680 -0.20885 -0.20559 -0.17746 -0.07728 -0.06777 -0.06549 -0.05651 -0.04610 -0.04372 -0.01916 -0.01802 0.00777 0.04402 0.04804 0.07058 0.08397 0.08623 0.09205 0.09327 0.10329 0.10856 0.11065 0.11373 0.12103 0.13123 0.13502 0.14313 0.15005 0.15277 0.15456 0.15618 0.15912 0.16186 0.17124 0.17646 0.17840 0.19007 0.19773 0.20210 0.20481 0.21653 0.21933 0.23542 0.24301 0.25166 0.25708 0.25937 0.26106 0.26540 0.26935 0.28277 0.28416 0.29169 0.29846 0.30829 0.31090 0.31464 0.33001 0.33407 0.33722 0.33762 0.34155 0.34731 0.35295 0.35928 0.36297 0.37106 0.37379 0.38150 0.38638 0.39163 0.39190 0.39880 0.39961 0.40633 0.41252 0.41650 0.42000 0.42434 0.42893 0.43205 0.43634 0.44822 0.46227 0.48242 0.49245 0.49635 0.52078 0.53326 0.56123 0.56865 0.57493 0.58384 0.58844 0.60326 0.61195 0.61464 0.62475 0.63171 0.64084 0.65840 0.67237 0.68317 0.71881 0.72506 0.72610 0.73798 0.74331 0.74676 0.79499 0.81328 0.82190 0.84141 0.85513 0.86704 0.87404 0.88744 0.89138 0.89812 0.90644 0.94497 0.95518 0.96786 0.97784 0.98330 0.99565 1.00174 1.01000 1.02975 1.03664 1.03872 1.06333 1.06626 1.07550 1.08037 1.09770 1.11286 1.12476 1.14781 1.16854 1.17407 1.18928 1.20536 1.22516 1.26322 1.26917 1.31717 1.33621 1.37114 1.41357 1.44755 1.47323 1.56935 5.07090 5.09073 5.13161 5.14468 5.17159 5.26435 7.39734 7.56309 22.26397 22.29266 22.47932 22.50928 22.52296 22.52703 22.56738 22.59483 22.60805 22.61476 22.64185 22.64616 22.65015 22.69248 22.74746 22.77588 31.40209 41.44449 41.48046 191.63690 191.83864 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 37 38 39 40 S S O O N 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 H H H H H H H H H 0.484969 0.901939 -0.536172 -0.575117 -0.607621 -0.596374 -0.320628 -0.111199 -0.035364 -0.664710 -0.239499 -0.246839 -0.170933 -0.259270 0.453553 -0.370725 -0.366548 -0.230549 -0.216246 -0.218181 -0.803200 0.327434 0.272669 0.218270 0.218702 0.224823 0.226409 0.214753 0.273299 0.284820 0.321235 0.256998 0.237709 0.239239 0.239889 0.239310 0.237497 0.229359 0.238203 0.228097 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 N C C C C C C C C C C C C C C C C 0.484969 0.901939 -0.536172 -0.575117 -0.607621 0.003729 0.116344 -0.111199 -0.035364 0.001276 0.033799 0.037981 0.150301 -0.002272 0.453553 -0.133016 -0.127309 0.009340 0.023064 0.019316 -0.107542 0.00000 1.67114314e+00 1.39094371e+00 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