Gaussian 09 GINC-KIMIK2064 CBGUSER 000237752 EM64L-G09RevD.01 9-Jan-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 336.3427999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,10,11,8,12,5,13,14,9,7,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:40SSOOC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3;s5s7;s4s7;s5;s9s10;s3s4;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30824.inp" -scrdir="/scratch/" chk=000237752.chk nprocshared=4 mem=3GB #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 000237752 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 12 12 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 1 1 1 1 1 1 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 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 0 0 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 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 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 13 6 14 7 12 9 12 6 8 10 25 8 9 26 11 11 27 28 29 30 15 17 16 18 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 1.8224 1.7633 1.8235 1.7645 1.3897 1.466 1.3894 1.4654 1.4868 1.4237 1.3983 1.1157 1.3745 1.4264 1.0863 1.3765 1.4132 1.0938 1.0865 1.0978 1.0978 1.3964 1.3965 1.3965 1.3961 1.3994 1.0909 1.3992 1.0908 1.3985 1.0914 1.3991 1.0915 1.399 1.0889 1.3993 1.0886 1.3997 1.0889 1.3993 1.0887 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 6 6 8 1 1 1 2 2 5 3 3 8 5 5 7 4 4 7 5 5 11 9 9 10 3 3 3 4 4 29 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 13 14 12 12 8 10 10 2 5 25 5 25 25 8 9 9 7 26 26 7 11 11 11 27 27 10 28 28 4 29 30 29 30 30 15 17 17 16 18 18 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 102.7395 103.0443 106.0038 106.0032 117.8106 121.0812 121.1081 100.8575 110.3651 110.699 111.7984 109.8383 112.6825 127.8053 109.8994 122.2952 116.2801 121.8682 121.8505 109.9535 128.1943 121.8521 122.2119 119.8583 117.9296 116.2524 122.2929 121.4543 108.1398 107.8606 107.8641 107.8903 107.9004 116.9073 117.6729 120.7137 121.5338 118.195 120.2214 121.4916 118.9904 120.8527 120.1569 119.0557 120.7815 120.1625 119.027 120.8206 120.1515 119.0556 120.746 120.1983 120.1249 119.8291 120.0457 120.0666 119.8951 120.0382 120.1136 119.8603 120.0253 120.0813 119.8653 120.0532 120.2076 119.9075 119.8849 120.2482 119.8742 119.8777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 13 13 13 6 6 14 14 14 6 6 12 12 7 7 7 12 12 9 9 9 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 9 9 3 3 8 8 4 4 7 7 5 5 27 27 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 13 13 6 6 6 14 14 7 7 12 12 12 9 9 12 12 12 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 2 5 25 15 17 1 5 25 16 18 8 9 4 29 30 7 11 3 29 30 1 2 25 1 2 25 7 26 7 26 11 27 11 27 5 26 5 26 4 11 4 11 10 28 10 28 9 28 9 28 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 40 146.9379 -94.7342 30.7147 -124.057 59.1391 -175.6035 67.1164 -58.7439 105.9066 -77.5291 -179.9645 0.0119 -0.1273 -116.5634 116.3225 -0.1893 179.8831 0.1951 116.6119 -116.2312 124.1801 -124.4211 -0.1372 -55.7595 55.6394 179.9233 -179.872 0.5201 0.0675 -179.5404 179.9262 0.0671 -0.0114 -179.8705 179.8989 -0.4932 -0.075 179.533 0.1153 -179.9517 -179.9066 0.0263 179.952 -0.2559 0.0322 179.8242 -0.0389 -179.8329 179.8228 0.0289 -176.493 3.5624 0.2832 -179.6614 176.8779 -2.7689 0.1989 -179.448 176.3672 -3.4361 -0.1513 -179.9545 -176.5821 3.5099 -0.1333 179.9587 -0.5191 179.6881 179.4259 -0.3669 0.302 -179.7584 -179.8935 0.0461 -0.4466 179.8854 179.2026 -0.4653 0.2676 -179.8503 -179.8239 0.0583 0.2763 -179.7776 -179.9314 0.0147 -0.1701 179.8628 179.8904 -0.0767 0.2133 -179.7327 179.8807 -0.0653 -0.1185 179.8486 179.9996 -0.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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= 17020 NPrTT= 85628 LenC2= 14432 LenP2D= 43979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.78D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00120 0.00263 0.00414 0.00656 0.01305 0.01554 0.01804 0.01871 0.01942 0.01972 0.01983 0.02009 0.02047 0.02066 0.02071 0.02084 0.02089 0.02094 0.02100 0.02102 0.02104 0.02106 0.02110 0.02120 0.02126 0.02134 0.02182 0.02197 0.02255 0.02264 0.02446 0.02617 0.05718 0.06842 0.07966 0.08615 0.09201 0.11540 0.11845 0.14044 0.15275 0.15718 0.15835 0.15914 0.15930 0.15971 0.15984 0.16000 0.16005 0.16009 0.16017 0.16027 0.16053 0.17156 0.17843 0.18399 0.20125 0.21943 0.21988 0.22041 0.22175 0.22248 0.22730 0.23348 0.23577 0.23792 0.23992 0.24531 0.24819 0.25620 0.26052 0.27063 0.28626 0.29976 0.32186 0.32606 0.33868 0.33942 0.34144 0.34391 0.34659 0.34711 0.34734 0.34803 0.34910 0.34936 0.34947 0.34956 0.34978 0.35045 0.35228 0.35286 0.35480 0.39433 0.39896 0.41646 0.41720 0.41841 0.41970 0.42266 0.43728 0.44540 0.45357 0.45629 0.45729 0.45790 0.45939 0.46053 0.46462 0.47282 0.48209 0.48651 0.52787 RFO step: Lambda=-3.30919307D-08. 1 2 3 0.00225040 0.00000152 0.00000000 0.00000089 0.00000033 0.00000033 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 R42 R43 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 D94 D95 D96 D97 D98 3.61259 3.49784 3.64507 3.49709 2.68319 2.80968 2.68011 2.81192 2.84968 2.69698 2.68333 2.08054 2.63686 2.66557 2.06634 2.64202 2.68104 2.06867 2.06509 2.08004 2.09099 2.67325 2.67457 2.67502 2.67486 2.67287 2.06703 2.67315 2.06954 2.67335 2.06940 2.67281 2.06888 2.67365 2.07041 2.67351 2.07061 2.67316 2.07050 2.67358 2.07052 2.07089 2.07086 1.74794 1.73496 1.83157 1.83107 2.07399 2.10970 2.09938 1.87697 1.91533 1.86836 1.98388 1.85663 1.95716 2.22576 1.92556 2.13131 2.04604 2.12025 2.11689 1.92772 2.23079 2.12394 2.12534 2.07513 2.08267 2.04029 2.11832 2.12457 1.87656 1.90329 1.90329 1.90227 1.90164 1.97434 2.10367 2.07654 2.10235 2.08243 2.09999 2.10052 2.08683 2.08905 2.10730 2.08977 2.08546 2.10795 2.08926 2.08781 2.10609 2.08842 2.08783 2.10693 2.09861 2.08761 2.09696 2.09637 2.08974 2.09708 2.09579 2.08962 2.09778 2.09789 2.08827 2.09702 2.09352 2.09512 2.09453 2.09338 2.09489 2.09490 1.36426 -2.75286 -0.62488 -1.51206 1.66704 -2.81718 1.34213 -0.82020 1.70340 -1.46199 -3.03172 0.14523 -0.23060 -2.29073 1.82878 -0.14376 3.03878 0.23008 2.29087 -1.83037 1.99193 -2.18885 -0.08211 -1.13323 0.96917 3.07591 -3.11499 0.02800 0.01027 -3.12993 3.11420 -0.03816 -0.01073 3.12010 -3.10475 0.03545 -0.00231 3.13789 -0.00087 3.10271 -3.10935 -0.00578 3.10201 -0.03548 0.00551 -3.13198 0.00265 3.14012 -3.12814 0.00934 -3.10832 0.03588 -0.00479 3.13941 3.10732 -0.02700 0.00320 -3.13112 3.11706 -0.02148 -0.00073 -3.13927 -3.12217 0.01716 -0.00462 3.13471 0.00283 3.14036 -3.14140 -0.00387 0.00484 -3.13666 -3.13984 0.00184 0.00036 -3.13839 3.13460 -0.00415 0.00588 -3.13979 -3.13342 0.00408 0.00070 3.13704 -3.13681 -0.00047 -0.00359 3.14138 3.13791 -0.00030 -0.00230 -3.13865 3.13643 0.00009 -0.00180 3.13642 -3.13928 -0.00107 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 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0.00000 0.00004 0.00000 0.00000 -0.00005 0.00005 -0.00001 0.00008 -0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00011 0.00008 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00010 0.00008 0.00005 0.00029 0.00041 0.00076 0.00057 0.00092 -0.00088 -0.00069 0.00013 0.00018 -0.00027 -0.00029 -0.00031 -0.00017 -0.00005 0.00027 0.00028 0.00031 0.00091 0.00113 0.00079 0.00061 0.00083 0.00049 -0.00016 -0.00019 0.00013 0.00011 0.00021 0.00027 -0.00009 -0.00003 0.00000 0.00003 -0.00006 -0.00003 -0.00001 -0.00012 0.00004 -0.00007 -0.00002 -0.00012 0.00011 0.00001 -0.00003 0.00007 -0.00009 0.00001 -0.00005 0.00002 -0.00016 -0.00010 -0.00009 -0.00004 0.00002 0.00008 0.00011 0.00017 -0.00008 -0.00002 0.00003 0.00007 0.00022 0.00027 0.00022 0.00006 0.00015 -0.00001 -0.00008 0.00000 -0.00014 -0.00006 0.00006 0.00001 0.00001 -0.00004 -0.00021 -0.00005 -0.00026 -0.00010 -0.00014 -0.00008 0.00003 0.00009 0.00009 0.00002 0.00001 -0.00006 -0.00001 -0.00007 0.00004 -0.00002 0.00005 0.00013 -0.00011 -0.00004 -0.00011 -0.00009 -0.00012 -0.00011 0.00003 0.00002 0.00003 -0.00001 0.00004 0.00004 -0.00009 0.00000 -0.00005 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00024 -0.00004 -0.00001 -0.00013 0.00015 -0.00002 0.00023 0.00005 0.00006 -0.00008 -0.00011 -0.00013 0.00004 -0.00002 -0.00002 0.00004 -0.00006 0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00005 -0.00003 0.00004 0.00002 -0.00006 -0.00007 0.00000 -0.00007 0.00002 0.00000 0.00011 -0.00011 0.00013 -0.00002 0.00015 -0.00009 -0.00006 0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00002 -0.00001 -0.00001 0.00003 -0.00009 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00030 -0.00023 -0.00032 -0.00145 -0.00132 0.00167 0.00150 0.00180 0.00037 0.00069 0.00043 0.00048 -0.00063 -0.00062 -0.00071 -0.00027 -0.00010 0.00056 0.00053 0.00067 0.00036 0.00063 0.00033 0.00014 0.00041 0.00011 -0.00028 -0.00004 -0.00006 0.00018 0.00008 0.00018 -0.00014 -0.00004 0.00031 0.00007 0.00025 0.00001 -0.00014 -0.00030 -0.00009 -0.00025 -0.00014 -0.00009 0.00004 0.00009 0.00015 0.00010 0.00005 0.00000 0.00022 0.00012 0.00008 -0.00002 -0.00021 0.00007 -0.00007 0.00021 0.00020 0.00035 -0.00012 0.00003 -0.00009 -0.00004 0.00024 0.00028 -0.00004 -0.00004 0.00006 0.00006 -0.00012 0.00010 -0.00027 -0.00005 0.00001 0.00014 -0.00027 -0.00014 -0.00011 -0.00013 -0.00016 -0.00018 -0.00002 0.00004 -0.00002 0.00004 0.00024 0.00006 0.00002 -0.00017 0.00004 -0.00003 -0.00010 -0.00016 -0.00012 0.00006 -0.00011 0.00008 3.61248 3.49774 3.64495 3.49698 2.68322 2.80970 2.68015 2.81191 2.84972 2.69702 2.68325 2.08054 2.63681 2.66558 2.06635 2.64199 2.68107 2.06868 2.06509 2.07999 2.09102 2.67321 2.67459 2.67503 2.67484 2.67289 2.06701 2.67316 2.06954 2.67333 2.06939 2.67278 2.06887 2.67364 2.07041 2.67348 2.07062 2.67317 2.07050 2.67359 2.07052 2.07089 2.07086 1.74792 1.73472 1.83154 1.83107 2.07386 2.10985 2.09936 1.87720 1.91537 1.86843 1.98379 1.85652 1.95702 2.22580 1.92554 2.13129 2.04608 2.12019 2.11691 1.92769 2.23085 2.12392 2.12532 2.07518 2.08264 2.04033 2.11835 2.12450 1.87649 1.90329 1.90322 1.90229 1.90164 1.97445 2.10356 2.07667 2.10233 2.08258 2.09990 2.10047 2.08685 2.08904 2.10729 2.08981 2.08548 2.10789 2.08928 2.08780 2.10608 2.08844 2.08774 2.10700 2.09861 2.08762 2.09695 2.09636 2.08977 2.09706 2.09579 2.08964 2.09775 2.09791 2.08826 2.09701 2.09351 2.09514 2.09453 2.09336 2.09489 2.09493 1.36395 -2.75309 -0.62520 -1.51351 1.66572 -2.81550 1.34363 -0.81839 1.70377 -1.46130 -3.03130 0.14571 -0.23124 -2.29136 1.82807 -0.14402 3.03869 0.23063 2.29140 -1.82970 1.99229 -2.18822 -0.08178 -1.13309 0.96958 3.07602 -3.11526 0.02795 0.01022 -3.12975 3.11428 -0.03798 -0.01087 3.12006 -3.10445 0.03552 -0.00207 3.13790 -0.00101 3.10241 -3.10945 -0.00602 3.10187 -0.03558 0.00555 -3.13189 0.00279 3.14022 -3.12809 0.00934 -3.10811 0.03600 -0.00470 3.13940 3.10712 -0.02693 0.00313 -3.13091 3.11726 -0.02113 -0.00085 -3.13924 -3.12226 0.01712 -0.00439 3.13499 0.00279 3.14033 -3.14134 -0.00380 0.00472 -3.13656 -3.14011 0.00179 0.00037 -3.13825 3.13434 -0.00428 0.00577 -3.13992 -3.13358 0.00391 0.00068 3.13708 -3.13684 -0.00043 -0.00335 3.14143 3.13793 -0.00047 -0.00227 -3.13867 3.13634 -0.00007 -0.00192 3.13648 -3.13939 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.009686 0.002250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.269463e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 13 6 14 7 12 9 12 6 8 10 25 8 9 26 11 11 27 28 29 30 15 17 16 18 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 1.9117 1.851 1.9289 1.8506 1.4199 1.4868 1.4183 1.488 1.508 1.4272 1.42 1.101 1.3954 1.4106 1.0935 1.3981 1.4187 1.0947 1.0928 1.1007 1.1065 1.4146 1.4153 1.4156 1.4155 1.4144 1.0938 1.4146 1.0952 1.4147 1.0951 1.4144 1.0948 1.4148 1.0956 1.4148 1.0957 1.4146 1.0957 1.4148 1.0957 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 6 6 8 1 1 1 2 2 5 3 3 8 5 5 7 4 4 7 5 5 11 9 9 10 3 3 3 4 4 29 1 1 15 2 2 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 13 14 12 12 8 10 10 2 5 25 5 25 25 8 9 9 7 26 26 7 11 11 11 27 27 10 28 28 4 29 30 29 30 30 15 17 17 16 18 18 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 100.1496 99.4057 104.9415 104.9128 118.8306 120.8769 120.2858 107.5424 109.7402 107.0494 113.6677 106.3772 112.1368 127.5269 110.3264 122.1153 117.2296 121.4816 121.2887 110.4505 127.8149 121.6928 121.7729 118.896 119.3282 116.9 121.3709 121.7286 107.5189 109.0504 109.0503 108.992 108.9561 113.1214 120.5317 118.977 120.4561 119.3142 120.3206 120.3511 119.5663 119.6938 120.7396 119.7351 119.4879 120.7767 119.706 119.6225 120.6702 119.6574 119.6241 120.7184 120.2415 119.6114 120.1467 120.113 119.7332 120.1538 120.0798 119.7263 120.1938 120.2002 119.6489 120.1504 119.9498 120.0415 120.0079 119.942 120.0286 120.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 13 13 13 6 6 14 14 14 6 6 12 12 7 7 7 12 12 9 9 9 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 9 9 3 3 8 8 4 4 7 7 5 5 27 27 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 13 13 31 31 14 14 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 13 13 6 6 6 14 14 7 7 12 12 12 9 9 12 12 12 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 2 5 25 15 17 1 5 25 16 18 8 9 4 29 30 7 11 3 29 30 1 2 25 1 2 25 7 26 7 26 11 27 11 27 5 26 5 26 4 11 4 11 10 28 10 28 9 28 9 28 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 78.1663 -157.7273 -35.8031 -86.6345 95.5141 -161.4124 76.8984 -46.9938 97.5978 -83.7657 -173.7049 8.321 -13.2126 -131.2494 104.7816 -8.2367 174.1094 13.1824 131.2571 -104.8727 114.1293 -125.4119 -4.7045 -64.9293 55.5295 176.2369 -178.4757 1.6041 0.5886 -179.3316 178.4303 -2.1865 -0.6146 178.7686 -177.8893 2.0311 -0.1324 179.788 -0.0498 177.772 -178.1529 -0.331 177.7322 -2.033 0.3158 -179.4494 0.1516 179.9159 -179.229 0.5353 -178.0937 2.0557 -0.2742 179.8752 178.0365 -1.5469 0.1834 -179.3999 178.5944 -1.2308 -0.0416 -179.8668 -178.8872 0.9833 -0.265 179.6056 0.1619 179.9295 -179.9892 -0.2216 0.2776 -179.7175 -179.8995 0.1054 0.0207 -179.8164 179.5996 -0.2376 0.3371 -179.8969 -179.532 0.234 0.0402 179.7393 -179.7262 -0.027 -0.2059 179.9876 179.7891 -0.0174 -0.1319 -179.8312 179.7045 0.0052 -0.1029 179.7036 -179.8677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,10,11,8,12,5,13,14,9,7,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:40SSOOC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3;s5s7;s4s7;s5;s9s10;s3s4;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810320 0.000000 6.164003 6.196341 0.000000 6.524903 6.563947 2.373628 0.000000 2.723494 2.747577 3.714763 4.140661 0.000000 1.822355 1.823466 4.968957 5.625359 1.486815 0.000000 4.904234 4.936304 1.389742 2.306070 2.376753 3.731025 0.000000 3.831319 3.854983 2.482450 3.610221 1.423663 2.492499 1.374521 0.000000 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-253.2756 392.3647 100.6884 350.6154 -1811.3862 -1311.6196 -1111.0232 17.3057 50.0291 -156.4102 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 0 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,10,11,8,12,5,13,14,9,7,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:40SSOOC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3;s5s7;s4s7;s5;s9s10;s3s4;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098076 0.000000 6.191770 6.393756 0.000000 6.618228 6.766166 2.399318 0.000000 2.806417 2.886162 3.771168 4.202409 0.000000 1.911698 1.928886 5.047963 5.708447 1.507985 0.000000 4.932228 5.120366 1.419884 2.323594 2.409624 3.789661 0.000000 3.836216 4.008492 2.525235 3.648762 1.427181 2.527154 1.395365 0.000000 5.249350 5.395641 2.323184 1.418255 2.799260 4.306999 1.410560 2.455496 0.000000 3.342555 3.351919 4.186818 3.762245 1.419960 2.547173 2.781813 2.469241 2.400490 0.000000 4.612349 4.679165 3.648837 2.529339 2.480054 3.860008 2.452855 2.886900 1.398097 1.418743 0.000000 7.072337 7.341846 1.486816 1.488005 4.657963 6.083893 2.305498 3.672598 2.304735 4.645987 3.676126 0.000000 1.850977 3.643647 7.404965 8.213906 4.203304 2.885794 6.276779 5.000012 6.844448 5.023312 6.338605 8.481646 0.000000 4.565800 1.850581 6.135245 6.854992 3.484864 2.883048 5.114868 4.067667 5.627403 4.199534 5.264000 7.210716 4.874339 0.000000 2.843884 3.646336 8.507637 9.221844 5.079540 3.633778 7.323550 6.019269 7.816785 5.779074 7.170807 9.586727 1.414622 4.906004 0.000000 5.257215 2.827291 6.994357 8.024570 4.580770 3.733489 6.116946 4.973848 6.820814 5.486499 6.577199 8.204650 5.071861 1.415559 4.930422 0.000000 2.822686 4.790368 7.526750 8.640811 4.873733 3.712005 6.589158 5.328050 7.350264 5.874325 7.074745 8.684875 1.415322 5.720141 2.456416 5.726710 0.000000 5.417242 2.841305 5.557763 6.122572 3.605305 3.592470 4.667240 3.946763 5.066204 4.101604 4.840153 6.500541 6.038047 1.415474 6.214816 2.456072 6.842727 0.000000 4.158856 4.794294 9.578229 10.481688 6.326994 4.850168 8.479355 7.130464 9.087369 7.132921 8.520390 10.741848 2.444656 5.771627 1.414424 5.468743 2.829963 7.151087 0.000000 6.555009 4.149114 7.309088 8.501269 5.538939 4.916411 6.654263 5.652968 7.440911 6.462255 7.384180 8.536619 6.358517 2.447686 6.256965 1.414570 6.857101 2.832416 6.661758 0.000000 4.145788 5.712393 8.722719 9.977027 6.165105 4.910802 7.857170 6.560879 8.691804 7.211420 8.441143 9.948975 2.447210 6.478190 2.833421 6.196734 1.414675 7.703646 2.449721 7.229285 0.000000 6.681047 4.157954 5.946984 6.736158 4.762159 4.807282 5.350575 4.771402 5.874909 5.337334 5.891470 6.914240 7.148558 2.446494 7.308083 2.830626 7.807675 1.414392 8.095394 2.449756 8.550054 0.000000 4.675397 5.714404 9.676081 10.823311 6.793391 5.384373 8.716383 7.366935 9.477721 7.758649 9.084717 10.906868 2.825033 6.500868 2.453187 6.078722 2.451185 7.842262 1.414836 7.136753 1.414574 8.682412 0.000000 7.174247 4.676808 6.829282 7.922515 5.615193 5.362762 6.315322 5.564819 7.026157 6.400206 7.089487 7.944527 7.288224 2.826481 7.328123 2.451667 7.816230 2.452619 7.886198 1.414762 8.342815 1.414799 8.375071 0.000000 2.470008 2.475949 5.071300 6.167937 2.176557 1.100977 4.011953 2.622861 4.832526 3.469364 4.655623 6.293791 2.806045 2.877269 3.613229 3.352460 3.293076 3.700431 4.601504 4.429524 4.357667 4.693738 4.914637 5.001461 0.000000 4.085803 4.276958 2.834871 4.496641 2.205093 2.753131 2.174287 1.093461 3.448824 3.468033 3.980294 4.212511 4.872525 4.087962 5.915547 4.703918 4.966978 4.118380 6.866012 5.270843 6.072265 4.751010 6.935701 5.291256 2.385065 0.000000 3.190531 3.070156 5.280542 4.683700 2.171843 2.743794 3.876288 3.452675 3.397083 1.094695 2.175462 5.683693 4.875353 4.278760 5.431197 5.584086 5.924711 4.349637 6.827537 6.684472 7.226407 5.694980 7.614925 6.732087 3.813064 4.364738 0.000000 5.309277 5.338463 4.499156 2.842944 3.475488 4.745243 3.447342 3.979656 2.177060 2.199485 1.092796 4.220529 7.097644 6.025141 7.851012 7.391970 7.918794 5.544075 9.236689 8.210743 9.295258 6.598794 9.885139 7.866518 5.627326 5.073010 2.529774 0.000000 8.016764 7.990379 2.119086 2.119376 5.467179 6.877008 3.120972 4.445411 3.119634 5.453833 4.447374 1.100709 9.382489 7.650677 10.440366 8.606438 9.591685 6.782618 11.574299 8.777133 10.818600 6.997946 11.748164 8.030235 7.039230 4.898234 6.474955 4.904167 0.000000 7.322322 8.005266 2.123425 2.123254 5.191878 6.577494 2.934319 4.213116 2.933339 5.182152 4.218075 1.106504 8.731673 8.022776 9.926670 8.990872 8.822729 7.429725 11.066314 9.387478 10.091933 7.903865 11.142566 8.884590 6.772324 4.690796 6.196044 4.701352 1.841857 0.000000 2.967872 3.175873 8.665077 9.140800 5.028632 3.636146 7.393273 6.146886 7.724246 5.513368 6.922195 9.658064 2.174998 4.627836 1.093826 4.811608 3.443747 5.904201 2.186012 6.194513 3.927207 7.074088 3.448366 7.198980 3.873405 6.201829 4.992033 7.497965 10.487699 10.067434 0.000000 5.023817 2.936023 7.640462 8.712650 4.952195 3.821278 6.709383 5.451259 7.438900 5.906918 7.121644 8.890867 4.484690 2.174712 4.155356 1.095155 5.110683 3.443519 4.512357 2.187642 5.405156 3.925720 5.131586 3.448768 3.361565 5.117860 5.903473 7.941096 9.379647 9.597299 4.117429 0.000000 2.930508 5.212665 6.879490 8.076423 4.656751 3.775817 6.052443 4.894196 6.868354 5.688932 6.745481 8.011612 2.175890 6.063301 3.444289 6.182340 1.095078 7.029602 3.924974 7.237123 2.186540 7.967261 3.447590 8.061782 3.335745 4.501162 5.900920 7.622429 8.943663 8.049346 4.341062 5.715177 0.000000 5.319910 2.962206 5.153304 5.329281 3.232208 3.578892 4.174870 3.682967 4.303273 3.384942 3.962875 5.900145 6.255073 2.175817 6.526740 3.444141 7.138840 1.094802 7.610198 3.927161 8.141695 2.186569 8.352428 3.448705 3.958652 4.135806 3.634317 4.566139 6.198557 6.845862 6.137580 4.340669 7.246173 0.000000 5.019034 5.224196 10.470342 11.303740 7.114924 5.620528 9.339170 7.989671 9.895290 7.841820 9.251970 11.625365 3.436260 6.152008 2.175404 5.753830 3.925568 7.557430 1.095612 6.905423 3.443557 8.463080 2.181538 8.182017 5.429167 7.755564 7.439357 9.916353 12.430047 12.001138 2.514912 4.738134 5.020560 8.056308 0.000000 7.248064 5.004034 8.154091 9.490408 6.467820 5.730003 7.570783 6.528347 8.437186 7.464241 8.418553 9.437718 6.801507 3.439669 6.605543 2.176940 7.169288 3.928129 6.785399 1.095722 7.336347 3.443794 7.150674 2.181639 5.120875 6.024894 7.677536 9.269124 9.664478 10.257646 6.633516 2.518413 7.604846 5.022857 6.950140 0.000000 4.999253 6.664947 9.044907 10.460557 6.857346 5.712862 8.316113 7.069437 9.241981 7.967738 9.121410 10.295588 3.439169 7.295070 3.929071 6.941951 2.176910 8.466992 3.443961 7.854225 1.095661 9.222974 2.181846 8.950291 5.058916 6.473263 8.080299 10.012427 11.155153 10.363257 5.022846 6.178839 2.516581 8.931321 4.351131 7.882080 0.000000 7.449298 5.017064 5.865736 6.502946 5.254992 5.562693 5.432286 5.127226 5.843064 5.668805 5.972445 6.673498 8.075154 3.438146 8.303939 3.926294 8.726327 2.175829 9.144130 3.443720 9.530410 1.095672 9.723890 2.181594 5.522544 5.199636 6.098068 6.596438 6.598439 7.722718 8.045629 5.021375 8.805659 2.515677 9.530073 4.351009 10.179942 0.000000 5.771163 6.669286 10.630089 11.863005 7.842738 6.427639 9.720184 8.363165 10.526807 8.835432 10.162155 11.896328 3.920900 7.331952 3.445503 6.754891 3.443891 8.691350 2.180622 7.703139 2.180025 9.441196 1.095870 9.004527 5.897467 7.865982 8.692619 10.971965 12.717660 12.126962 4.354628 5.750213 4.354265 9.271932 2.513693 7.573354 2.513677 10.501141 0.000000 8.224990 5.772617 7.378562 8.555235 6.584311 6.402551 7.036679 6.392923 7.780562 7.369504 7.956623 8.470073 8.295202 3.922333 8.336376 3.444357 8.741241 3.444982 8.814518 2.180403 9.199660 2.180442 9.233827 1.095853 5.984313 6.056962 7.752025 8.723567 8.432472 9.428884 8.241084 4.355695 8.958540 4.354950 9.084603 2.513569 9.739310 2.513534 9.797374 0.000000 0.2561101 0.1356532 0.1037071 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= 277 277 277 277 278 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 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 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 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= 17020 NPrTT= 85628 LenC2= 14173 LenP2D= 42807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.45D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 276 276 276 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1716.50962831249 -1716.59481226513 -0.085183952635 -1716.82186782231 -0.227055557189 -1716.82531154285 -0.003443720535 -1716.85291397933 -0.027602436479 -1716.85471748194 -0.001803502608 -1716.85482311592 -0.000105633979 -1716.85485750481 -0.000034388894 -1716.85509120789 -0.000233703075 -1716.85509783184 -0.000006623950 -1716.85509468403 0.000003147805 -1716.85509869196 -0.000004007927 -1716.85509879556 -0.000000103606 -1716.85509879658 -0.000000001015 -1716.85509879686 -0.000000000282 -1716.85509879693 -0.000000000071 -1716.85509879694 -0.000000000012 -1716.85509880 17 1.711557237642e+03 -8.485092689114e+03 2.832247474615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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. 7.11701218e-02 9.46618784e-01 9.85604423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 6 6 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 1 1 1 1 1 1 -0.007453174 -0.023869154 -0.035273965 0.002588552 -0.039817121 -0.025114414 -0.001133670 0.004637633 0.016051586 0.002131820 0.011407817 -0.012407437 0.000805374 0.010259952 0.016512142 -0.000359105 0.014723823 0.019990452 0.002160785 0.004498165 -0.020069477 -0.000100159 -0.008683711 -0.001705381 -0.002190624 -0.005457981 0.019991638 0.001173356 -0.000837968 -0.014033445 -0.000011812 -0.007793133 -0.007268104 0.000397893 0.006768155 0.001928705 -0.003126425 0.000475355 0.004612913 0.004493105 0.004302439 0.003536277 -0.004791565 -0.010143534 0.001700654 0.002162819 -0.007090090 0.007834309 -0.000973069 0.011684071 0.002705294 0.003760611 0.010857699 -0.004494387 -0.005499143 -0.007989062 0.002366896 0.004130647 -0.005502206 0.007712146 -0.001388647 0.008872711 0.003783686 0.003609754 0.008937732 -0.002336224 -0.009442607 0.000991293 0.007275825 0.009167386 0.003287873 0.005882340 -0.001133437 0.001047289 -0.008864342 -0.000374518 -0.001509984 0.004434551 -0.000211668 -0.001749314 0.001364670 0.000429019 0.001641317 -0.003763436 -0.000306357 0.007668091 0.001854429 0.001161289 0.007581128 0.001973089 0.002377261 -0.001206173 -0.001406694 -0.002496886 -0.001821719 -0.001001323 0.000604060 0.000942575 -0.001893213 -0.000874126 -0.000573347 -0.001883374 -0.002247746 -0.003773227 0.001456032 0.001839001 -0.002652093 0.003607533 -0.001302614 0.004248958 0.001323289 0.002235143 0.003971088 -0.001320174 -0.003675178 0.000386305 0.002726473 0.003864656 0.001278348 0.002210461 0.039817121 0.008498341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1716.88237732041 -1716.88241698404 -0.000039663632 -1716.88241780772 -0.000000823678 -1716.88260815194 -0.000190344225 -1716.88261248204 -0.000004330092 -1716.88260945268 0.000003029352 -1716.88261376303 -0.000004310351 -1716.88261383628 -0.000000073248 -1716.88261383725 -0.000000000964 -1716.88261383739 -0.000000000141 -1716.88261383745 -0.000000000060 -1716.88261384 11 1.710049509550e+03 -8.361366168992e+03 2.771428283247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270918 IEndB= 270918 NGot= 402653184 MDV= 402482139 LenX= 402482139 LenY= 402398754 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 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 V V V V -88.086693 -88.079355 -18.814975 -18.814239 -10.021207 -9.974294 -9.973962 -9.964605 -9.938647 -9.935999 -9.928200 -9.920680 -9.920121 -9.916043 -9.915254 -9.914763 -9.913925 -9.913711 -9.913610 -9.913577 -9.913229 -9.912812 -9.912514 -9.912483 -7.687417 -7.680172 -5.710938 -5.706160 -5.703692 -5.699139 -5.696129 -5.688736 -1.032290 -0.948566 -0.799143 -0.786989 -0.784488 -0.747756 -0.705831 -0.700795 -0.693646 -0.682153 -0.680514 -0.666741 -0.628252 -0.621911 -0.586107 -0.570594 -0.552313 -0.550560 -0.546675 -0.530546 -0.519601 -0.473365 -0.470975 -0.466899 -0.463962 -0.457756 -0.444353 -0.418527 -0.409774 -0.408320 -0.406245 -0.405979 -0.402331 -0.381414 -0.380970 -0.378547 -0.376647 -0.365490 -0.360039 -0.349910 -0.342861 -0.336073 -0.327937 -0.321989 -0.321366 -0.315400 -0.311712 -0.310226 -0.308574 -0.287720 -0.277722 -0.275617 -0.235284 -0.234024 -0.233382 -0.230975 -0.222822 -0.205634 -0.195588 -0.183017 -0.061318 -0.057583 -0.044930 -0.044294 -0.043876 -0.036315 0.007703 0.015297 0.022380 0.024359 0.044019 0.048892 0.065685 0.091013 0.091934 0.099278 0.101678 0.105458 0.116067 0.117348 0.126633 0.127259 0.128634 0.133492 0.136282 0.137395 0.145550 0.149621 0.156037 0.158581 0.164448 0.174641 0.180561 0.187780 0.207208 0.211508 0.213251 0.218497 0.226277 0.228560 0.232920 0.242638 0.250335 0.252580 0.253761 0.263182 0.265906 0.270130 0.278301 0.285036 0.297060 0.301267 0.304808 0.310921 0.323491 0.325747 0.326240 0.329823 0.332818 0.345284 0.350136 0.352024 0.354426 0.356111 0.360953 0.361394 0.367747 0.372436 0.373169 0.377207 0.380349 0.389328 0.391557 0.400119 0.403991 0.404297 0.404857 0.410446 0.412722 0.417279 0.420611 0.424169 0.429275 0.439018 0.442044 0.444795 0.451095 0.456361 0.471145 0.476625 0.477964 0.492918 0.499337 0.516974 0.533360 0.538564 0.553100 0.564347 0.584255 0.589497 0.599332 0.601711 0.605159 0.610120 0.614480 0.621704 0.622876 0.632731 0.640840 0.651316 0.667261 0.676639 0.679580 0.697297 0.729265 0.740640 0.747665 0.750146 0.761121 0.766019 0.786652 0.808002 0.815483 0.829347 0.838134 0.856786 0.878051 0.897226 0.906353 0.912968 0.924318 0.930242 0.933359 0.949804 0.952675 0.960747 0.971766 0.997716 1.009206 1.016664 1.027883 1.031664 1.047515 1.065249 1.074811 1.110463 1.116386 1.129112 1.136499 1.160426 1.166292 1.173478 1.202090 1.232766 1.250569 1.281334 1.306459 1.343157 1.351987 1.447403 1.480794 1.485799 1.736023 1.748448 5.152254 5.164579 5.180064 5.219398 5.264106 5.287543 7.456938 7.518235 22.264778 22.290018 22.314230 22.452190 22.507982 22.524631 22.526796 22.544831 22.549310 22.561514 22.603934 22.626331 22.633939 22.653790 22.656990 22.668736 22.701390 22.764495 22.768347 22.773986 41.524794 41.538716 191.704676 191.773602 121.096104 121.096020 29.116418 29.116452 15.959619 15.953965 15.953846 15.957763 15.956124 15.956154 15.955667 15.954144 15.955025 15.955275 15.956290 15.956177 15.955711 15.956524 15.955527 15.954910 15.956192 15.955866 15.955122 15.955454 18.393172 18.393065 17.453135 17.460574 17.453118 17.460065 17.473597 17.473438 2.305258 2.815494 1.549774 1.527649 1.517292 1.687677 1.787970 1.757060 1.691116 1.613805 1.613759 1.711592 2.089338 1.887423 1.819435 1.588927 1.466120 1.466963 1.675040 1.598495 1.725669 1.394334 1.428541 1.284029 1.109553 1.308256 1.482569 1.461648 1.375943 1.381297 1.336228 1.339775 1.436330 1.222423 1.269596 1.262667 1.502592 1.619387 1.245742 1.398205 1.325011 1.153503 2.270852 1.387771 1.314060 1.691319 2.223665 1.368130 1.359068 1.734261 1.678444 1.551119 1.274253 1.164670 1.221246 1.240185 1.426905 1.911722 1.922843 1.950249 1.598980 1.584879 1.384623 1.441921 1.473211 1.607316 2.199473 1.993686 2.138570 2.126710 2.106484 2.393664 2.017718 1.443823 1.681360 1.424203 1.339213 1.756491 1.351509 1.356826 1.494079 1.240912 1.180162 1.179564 1.186444 1.228445 1.309729 1.321059 1.400297 1.433572 1.427133 1.663746 1.959174 1.835002 1.175504 1.261192 1.171465 1.045165 1.358755 1.156996 1.058782 1.696242 1.331743 1.300102 1.404594 1.277713 1.293521 1.589089 1.351242 1.792010 1.370289 1.428581 1.544723 1.530012 1.609952 1.335346 1.433476 1.604150 1.565601 1.688399 1.767410 1.681127 1.636229 1.612335 1.698770 1.689855 1.525595 1.789485 1.763093 1.799783 1.530693 2.270376 1.781472 1.632105 1.954668 1.837945 1.851460 1.792995 1.858451 1.948955 1.865049 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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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74108 1.22729 0.97861 1.00726 1.07731 0.88485 1.79005 1.80478 1.79947 0.21263 0.20990 0.21104 0.58678 0.78134 0.70898 0.37542 0.73457 0.62919 0.74108 1.22729 0.97875 1.00694 1.07490 0.86757 1.79394 1.79702 1.80335 0.21157 0.21167 0.21044 0.64274 0.67407 0.75868 0.42514 0.61114 0.73397 1.13242 0.85925 0.95436 0.91018 1.29006 0.99404 1.12005 0.44131 0.21254 0.35330 1.13242 0.85925 0.95455 0.91010 1.28373 1.01616 1.10393 0.44338 0.23655 0.32156 1.17438 0.81401 0.75318 0.35552 0.80922 0.86641 0.91132 0.15675 -0.18485 -0.31817 1.17451 0.81387 0.69493 1.02868 0.77873 0.82836 0.93753 0.16406 0.17286 0.36606 1.17438 0.81393 0.77194 0.30973 0.85374 0.82912 0.88109 0.16814 0.00065 -0.01686 1.17432 0.81405 0.74612 0.56368 0.81117 0.87987 0.94535 0.22716 0.15751 0.22676 1.17439 0.81394 0.77185 0.33042 0.83110 0.80005 0.92994 0.17211 -0.01294 0.02749 1.17437 0.81407 0.74922 0.55850 0.78880 0.90963 0.91463 0.21660 0.14944 0.04370 1.17433 0.81413 0.74734 0.54176 0.80810 0.88264 0.94252 0.21784 0.04461 0.15926 1.17462 0.81398 0.77721 0.61983 1.01686 0.83523 0.63982 0.20805 0.06442 0.05455 1.17446 0.81401 0.74266 0.60328 0.82436 0.89728 0.83853 0.17793 0.02983 0.08027 1.17446 0.81402 0.74180 0.60613 0.84892 0.84685 0.86404 0.07423 0.15055 0.07145 1.17444 0.81405 0.75994 0.52140 0.79527 0.90596 0.89618 0.20619 -0.02251 0.16659 1.17443 0.81406 0.75723 0.53125 0.90788 0.81908 0.87204 0.14474 0.21517 0.01762 1.17443 0.81406 0.75718 0.52892 0.79061 0.94681 0.86169 0.14955 0.21572 0.01308 1.17443 0.81405 0.75903 0.52555 0.87451 0.81275 0.91145 -0.04180 0.19032 0.20046 1.17442 0.81416 0.75715 0.51597 0.79406 0.93938 0.86876 0.17151 0.15725 0.02763 1.17443 0.81417 0.75743 0.51286 0.88155 0.81926 0.90040 0.00069 0.18205 0.16848 1.17443 0.81417 0.75724 0.51300 0.80180 0.91435 0.88550 0.21924 -0.02354 0.15544 1.17443 0.81416 0.75745 0.51493 0.90021 0.82060 0.88068 0.13625 0.19853 0.01615 1.17443 0.81418 0.75728 0.53001 0.79501 0.91978 0.88356 0.19710 0.02788 0.12964 1.17443 0.81418 0.75718 0.52991 0.90063 0.80885 0.88935 0.12498 0.14076 0.08918 0.50894 0.14413 0.51088 0.22894 0.51211 0.22499 0.51068 0.23724 0.51468 0.24421 0.51413 0.25238 0.51221 0.22634 0.51307 0.22885 0.51351 0.22990 0.51290 0.22773 0.51526 0.25285 0.51537 0.25466 0.51531 0.25403 0.51530 0.25329 0.51548 0.25366 0.51552 0.25413 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 C C 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 H H H H H H 0.239448 0.229753 -0.267520 -0.261631 0.662246 -0.959605 0.214138 -0.545974 0.161648 -0.318956 -0.332542 -0.204573 -0.182616 -0.192447 -0.217499 -0.253502 -0.252059 -0.220733 -0.220297 -0.211312 -0.211623 -0.213386 -0.228863 -0.229438 0.346930 0.260178 0.262893 0.252077 0.241111 0.233490 0.261458 0.258088 0.256598 0.259368 0.231895 0.229972 0.230658 0.231411 0.230864 0.230350 0.00000 3.41341247e-01 3.50654746e-01 1.01064399e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8676 0.8913 2.5688 2.8541 -147.2550 -136.8411 -146.9060 7.0540 -5.0891 -7.4669 -3.5876 6.8262 -3.2386 7.0540 -5.0891 -7.4669 101.7914 50.0297 70.5701 9.4387 -1.9848 79.0177 5.8278 -40.0036 34.1377 2.8534 -5655.6206 -5103.7423 -2217.5486 -943.4204 223.0775 -639.6388 996.0467 277.6031 1120.6735 -1894.8120 -1207.7868 -1462.5864 292.3163 55.1067 -355.0273 0 -1716.8826138 9.057E-9 1.214E-5 -2.6672995,5.0751308,-2.4078314,5.2444407,-3.7836472,-5.5514698 C01 [X(C20H16O2S2)] 0.3413412 0.3506547 1.010644 @ 0.000022327 -0.000012065 0.000008474 0.000029865 0.000018597 -0.000010864 0.000000058 0.000001039 -0.000009322 -0.000007079 0.000006723 0.000024765 0.000005965 -0.000009019 -0.000053714 -0.000031246 -0.000014152 0.000004854 -0.000003090 -0.000015011 0.000015211 -0.000009088 0.000026033 -0.000012488 -0.000006995 -0.000014268 -0.000021962 0.000006990 -0.000013161 0.000034065 0.000003339 0.000018378 0.000013097 0.000025502 0.000019220 -0.000013738 0.000002489 -0.000004898 -0.000003928 -0.000019524 -0.000010497 -0.000017542 0.000012705 0.000013187 -0.000010118 0.000008105 0.000024465 0.000008070 0.000007525 -0.000004600 0.000010138 0.000002028 0.000001185 0.000010324 -0.000003345 0.000000455 -0.000002128 -0.000003009 0.000021565 0.000014847 0.000004704 0.000002630 -0.000006320 -0.000017894 0.000002799 0.000000893 -0.000005662 -0.000010349 -0.000006100 0.000002647 -0.000015764 0.000002322 0.000009252 0.000001799 -0.000001262 -0.000002909 -0.000004456 0.000000056 0.000002584 -0.000002412 -0.000002122 0.000000404 -0.000004805 -0.000000246 -0.000010815 -0.000006553 -0.000000274 -0.000016684 -0.000004542 0.000001573 -0.000004933 0.000000329 0.000004556 0.000011183 -0.000006150 0.000002214 -0.000006089 -0.000007882 -0.000007197 -0.000009822 0.000001044 0.000009096 0.000003722 -0.000002816 0.000000027 0.000004530 0.000001778 0.000005797 -0.000007674 -0.000005602 -0.000004965 -0.000000094 0.000001651 0.000004720 0.000003462 -0.000000908 -0.000000198 -0.000003435 0.000007031 0.000009390 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,10,11,8,12,5,13,14,9,7,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:40SSOOC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3;s5s7;s4s7;s5;s9s10;s3s4;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000237752 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H16O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.3427999999997 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,10,11,8,12,5,13,14,9,7,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:40SSOOC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3;s5s7;s4s7;s5;s9s10;s3s4;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-503.inp" -scrdir="/scratch/" chk=000237752-Freq.chk nprocshared=4 mem=3GB #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 000237752 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 12 12 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 1 1 1 1 1 1 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 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 0 0 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 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| 0.000125 0.000041 0.095534 0.027327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440762e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.0057476747 288 664 288 92 92 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 0 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,10,11,8,12,5,13,14,9,7,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:40SSOOC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3;s5s7;s4s7;s5;s9s10;s3s4;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.098075 0.000000 6.191769 6.393757 0.000000 6.618227 6.766166 2.399318 0.000000 2.806417 2.886162 3.771168 4.202409 0.000000 1.911698 1.928886 5.047963 5.708448 1.507984 0.000000 4.932227 5.120366 1.419884 2.323595 2.409624 3.789660 0.000000 3.836216 4.008492 2.525235 3.648762 1.427182 2.527155 1.395365 0.000000 5.249349 5.395641 2.323184 1.418255 2.799260 4.306999 1.410560 2.455496 0.000000 3.342555 3.351919 4.186818 3.762246 1.419959 2.547172 2.781813 2.469241 2.400491 0.000000 4.612349 4.679165 3.648837 2.529338 2.480055 3.860008 2.452855 2.886901 1.398097 1.418744 0.000000 7.072338 7.341847 1.486816 1.488005 4.657963 6.083894 2.305498 3.672599 2.304736 4.645988 3.676126 0.000000 1.850977 3.643647 7.404965 8.213906 4.203304 2.885794 6.276779 5.000012 6.844448 5.023312 6.338605 8.481647 0.000000 4.565800 1.850582 6.135245 6.854992 3.484864 2.883047 5.114868 4.067667 5.627404 4.199534 5.264000 7.210716 4.874339 0.000000 2.843884 3.646335 8.507637 9.221845 5.079540 3.633778 7.323550 6.019269 7.816785 5.779073 7.170807 9.586728 1.414622 4.906004 0.000000 5.257214 2.827291 6.994357 8.024569 4.580770 3.733488 6.116946 4.973848 6.820814 5.486499 6.577199 8.204650 5.071861 1.415559 4.930422 0.000000 2.822686 4.790368 7.526750 8.640812 4.873732 3.712005 6.589158 5.328050 7.350264 5.874325 7.074746 8.684875 1.415323 5.720141 2.456416 5.726710 0.000000 5.417242 2.841305 5.557763 6.122572 3.605304 3.592469 4.667240 3.946763 5.066204 4.101603 4.840152 6.500541 6.038048 1.415473 6.214815 2.456072 6.842727 0.000000 4.158856 4.794293 9.578229 10.481688 6.326993 4.850168 8.479355 7.130464 9.087369 7.132920 8.520391 10.741848 2.444656 5.771627 1.414424 5.468743 2.829963 7.151087 0.000000 6.555009 4.149115 7.309089 8.501269 5.538939 4.916411 6.654263 5.652969 7.440912 6.462255 7.384181 8.536620 6.358517 2.447686 6.256965 1.414570 6.857101 2.832417 6.661758 0.000000 4.145788 5.712392 8.722719 9.977027 6.165105 4.910802 7.857169 6.560878 8.691804 7.211419 8.441143 9.948975 2.447210 6.478190 2.833421 6.196733 1.414675 7.703645 2.449721 7.229285 0.000000 6.681047 4.157955 5.946984 6.736158 4.762159 4.807282 5.350574 4.771402 5.874909 5.337334 5.891470 6.914240 7.148558 2.446494 7.308083 2.830626 7.807675 1.414393 8.095394 2.449757 8.550054 0.000000 4.675397 5.714403 9.676081 10.823311 6.793390 5.384373 8.716383 7.366935 9.477720 7.758649 9.084717 10.906869 2.825033 6.500868 2.453187 6.078721 2.451185 7.842262 1.414836 7.136752 1.414573 8.682412 0.000000 7.174247 4.676809 6.829282 7.922515 5.615193 5.362762 6.315322 5.564819 7.026158 6.400206 7.089487 7.944528 7.288225 2.826481 7.328123 2.451667 7.816230 2.452620 7.886198 1.414763 8.342815 1.414799 8.375071 0.000000 2.470008 2.475949 5.071300 6.167937 2.176556 1.100977 4.011953 2.622860 4.832525 3.469363 4.655624 6.293792 2.806045 2.877269 3.613229 3.352460 3.293076 3.700430 4.601504 4.429525 4.357667 4.693738 4.914637 5.001461 0.000000 4.085803 4.276958 2.834871 4.496640 2.205093 2.753132 2.174286 1.093460 3.448824 3.468032 3.980294 4.212511 4.872526 4.087962 5.915547 4.703918 4.966978 4.118380 6.866013 5.270843 6.072265 4.751009 6.935701 5.291256 2.385065 0.000000 3.190531 3.070157 5.280541 4.683700 2.171843 2.743795 3.876287 3.452675 3.397083 1.094695 2.175462 5.683694 4.875353 4.278761 5.431197 5.584086 5.924711 4.349637 6.827537 6.684473 7.226407 5.694981 7.614925 6.732088 3.813064 4.364737 0.000000 5.309278 5.338464 4.499156 2.842944 3.475489 4.745244 3.447343 3.979657 2.177060 2.199486 1.092797 4.220529 7.097644 6.025142 7.851013 7.391970 7.918795 5.544075 9.236689 8.210744 9.295258 6.598794 9.885139 7.866518 5.627327 5.073010 2.529775 0.000000 8.016763 7.990379 2.119085 2.119376 5.467179 6.877008 3.120972 4.445410 3.119634 5.453833 4.447373 1.100708 9.382488 7.650677 10.440366 8.606438 9.591684 6.782618 11.574298 8.777134 10.818599 6.997946 11.748163 8.030235 7.039229 4.898233 6.474955 4.904167 0.000000 7.322321 8.005266 2.123425 2.123254 5.191878 6.577494 2.934319 4.213115 2.933339 5.182152 4.218075 1.106504 8.731672 8.022776 9.926669 8.990871 8.822729 7.429724 11.066314 9.387478 10.091932 7.903865 11.142565 8.884590 6.772323 4.690795 6.196044 4.701352 1.841856 0.000000 2.967871 3.175873 8.665077 9.140800 5.028632 3.636146 7.393272 6.146886 7.724245 5.513367 6.922195 9.658064 2.174998 4.627836 1.093826 4.811608 3.443747 5.904202 2.186012 6.194513 3.927207 7.074089 3.448366 7.198981 3.873405 6.201829 4.992033 7.497965 10.487698 10.067433 0.000000 5.023817 2.936022 7.640462 8.712649 4.952195 3.821277 6.709382 5.451258 7.438900 5.906917 7.121644 8.890867 4.484690 2.174711 4.155356 1.095155 5.110683 3.443518 4.512357 2.187642 5.405155 3.925720 5.131586 3.448768 3.361564 5.117860 5.903473 7.941096 9.379646 9.597298 4.117429 0.000000 2.930508 5.212665 6.879491 8.076424 4.656751 3.775818 6.052443 4.894197 6.868354 5.688932 6.745482 8.011613 2.175890 6.063302 3.444289 6.182340 1.095077 7.029602 3.924973 7.237124 2.186540 7.967261 3.447589 8.061782 3.335745 4.501163 5.900920 7.622430 8.943663 8.049346 4.341062 5.715177 0.000000 5.319910 2.962206 5.153304 5.329281 3.232208 3.578892 4.174869 3.682967 4.303273 3.384942 3.962875 5.900145 6.255073 2.175816 6.526739 3.444141 7.138839 1.094802 7.610198 3.927161 8.141694 2.186569 8.352427 3.448706 3.958652 4.135805 3.634318 4.566139 6.198557 6.845861 6.137580 4.340668 7.246173 0.000000 5.019034 5.224196 10.470342 11.303740 7.114923 5.620528 9.339170 7.989671 9.895290 7.841820 9.251971 11.625365 3.436259 6.152009 2.175404 5.753830 3.925568 7.557430 1.095612 6.905424 3.443556 8.463081 2.181537 8.182018 5.429167 7.755564 7.439357 9.916353 12.430046 12.001138 2.514912 4.738134 5.020559 8.056308 0.000000 7.248064 5.004033 8.154091 9.490407 6.467820 5.730002 7.570782 6.528347 8.437186 7.464240 8.418553 9.437718 6.801507 3.439668 6.605543 2.176940 7.169288 3.928129 6.785399 1.095721 7.336347 3.443794 7.150673 2.181639 5.120875 6.024894 7.677536 9.269124 9.664477 10.257645 6.633517 2.518413 7.604846 5.022856 6.950140 0.000000 4.999253 6.664947 9.044908 10.460557 6.857346 5.712862 8.316113 7.069437 9.241982 7.967738 9.121410 10.295588 3.439169 7.295071 3.929071 6.941951 2.176910 8.466992 3.443961 7.854226 1.095661 9.222975 2.181846 8.950291 5.058917 6.473264 8.080299 10.012428 11.155152 10.363257 5.022846 6.178839 2.516581 8.931321 4.351130 7.882080 0.000000 7.449298 5.017064 5.865736 6.502946 5.254992 5.562692 5.432286 5.127227 5.843064 5.668805 5.972445 6.673498 8.075154 3.438145 8.303939 3.926294 8.726327 2.175829 9.144130 3.443720 9.530409 1.095671 9.723889 2.181594 5.522544 5.199635 6.098068 6.596438 6.598439 7.722717 8.045629 5.021375 8.805659 2.515676 9.530073 4.351008 10.179942 0.000000 5.771163 6.669285 10.630089 11.863005 7.842737 6.427639 9.720184 8.363165 10.526807 8.835432 10.162156 11.896328 3.920900 7.331953 3.445503 6.754891 3.443891 8.691350 2.180623 7.703139 2.180026 9.441197 1.095870 9.004527 5.897467 7.865982 8.692619 10.971965 12.717660 12.126962 4.354628 5.750213 4.354265 9.271932 2.513692 7.573354 2.513677 10.501141 0.000000 8.224990 5.772617 7.378562 8.555234 6.584311 6.402551 7.036678 6.392923 7.780562 7.369504 7.956623 8.470073 8.295203 3.922333 8.336376 3.444358 8.741242 3.444983 8.814519 2.180404 9.199661 2.180442 9.233827 1.095854 5.984314 6.056962 7.752026 8.723567 8.432472 9.428884 8.241085 4.355696 8.958541 4.354950 9.084604 2.513570 9.739311 2.513534 9.797375 0.000000 C20H16O2S2 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 0 336.3427999999997 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,10,11,8,12,5,13,14,9,7,6,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(16,17)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3/rA:40SSOOC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s3;s5s7;s4s7;s5;s9s10;s3s4;s1;s2;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s6;s8;s10;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2561101 0.1356532 0.1037071 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= 17020 NPrTT= 85628 LenC2= 14173 LenP2D= 42807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.45D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 277 277 277 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1716.57028263311 -1716.64220795148 -0.071925318374 -1716.84883994405 -0.206631992563 -1716.85322775869 -0.004387814644 -1716.88053569606 -0.027307937366 -1716.88225556190 -0.001719865839 -1716.88234009204 -0.000084530143 -1716.88236876709 -0.000028675053 -1716.88255555298 -0.000186785890 -1716.88256162450 -0.000006071517 -1716.88255967417 0.000001950331 -1716.88256210476 -0.000002430593 -1716.88256216202 -0.000000057261 -1716.88256216289 -0.000000000871 -1716.88256216296 -0.000000000065 -1716.88256216297 -0.000000000010 -1716.88256216 16 1.710049776413e+03 -8.361366480040e+03 2.771428393789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271390 IEndB= 271390 NGot= 402653184 MDV= 402481667 LenX= 402481667 LenY= 402398282 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. 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 7.05D+02 8.59D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.83D+02 2.03D+00. 120 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.02D+00 8.65D-02. 120 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.11D-03 4.30D-03. 100 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.97D-07 5.29D-05. 17 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.73D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.30D-15 4.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 600 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.487 6.519 229.378 7.723 10.381 203.126 626.076 30.874 387.501 15.584 32.670 451.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6126S Tue Jan 9 20:12:21 2018 -88.08669 -88.07935 -18.81497 -18.81424 -10.02121 -9.97429 -9.97395 -9.96460 -9.93864 -9.93601 -9.92819 -9.92067 -9.92012 -9.91604 -9.91525 -9.91476 -9.91392 -9.91372 -9.91360 -9.91358 -9.91323 -9.91282 -9.91251 -9.91249 -7.68742 -7.68017 -5.71094 -5.70616 -5.70369 -5.69914 -5.69613 -5.68874 -1.03229 -0.94856 -0.79914 -0.78698 -0.78449 -0.74775 -0.70583 -0.70080 -0.69364 -0.68215 -0.68052 -0.66674 -0.62825 -0.62191 -0.58611 -0.57059 -0.55231 -0.55056 -0.54667 -0.53055 -0.51960 -0.47336 -0.47097 -0.46690 -0.46395 -0.45775 -0.44435 -0.41853 -0.40977 -0.40832 -0.40625 -0.40598 -0.40233 -0.38141 -0.38097 -0.37855 -0.37665 -0.36549 -0.36004 -0.34991 -0.34286 -0.33607 -0.32794 -0.32199 -0.32137 -0.31540 -0.31171 -0.31022 -0.30858 -0.28772 -0.27772 -0.27562 -0.23528 -0.23403 -0.23338 -0.23098 -0.22282 -0.20563 -0.19559 -0.18301 -0.06132 -0.05759 -0.04493 -0.04429 -0.04388 -0.03632 0.00770 0.01530 0.02238 0.02436 0.04402 0.04889 0.06570 0.09102 0.09193 0.09928 0.10168 0.10546 0.11606 0.11735 0.12664 0.12726 0.12862 0.13350 0.13629 0.13740 0.14555 0.14963 0.15603 0.15858 0.16445 0.17464 0.18057 0.18778 0.20720 0.21149 0.21325 0.21849 0.22628 0.22857 0.23293 0.24265 0.25033 0.25256 0.25376 0.26319 0.26591 0.27014 0.27832 0.28504 0.29705 0.30128 0.30482 0.31094 0.32349 0.32574 0.32625 0.32983 0.33282 0.34530 0.35013 0.35203 0.35443 0.35608 0.36095 0.36141 0.36773 0.37244 0.37316 0.37722 0.38041 0.38931 0.39158 0.40012 0.40399 0.40429 0.40486 0.41041 0.41272 0.41729 0.42062 0.42417 0.42929 0.43900 0.44203 0.44479 0.45110 0.45637 0.47114 0.47663 0.47795 0.49290 0.49931 0.51699 0.53336 0.53858 0.55310 0.56435 0.58424 0.58951 0.59934 0.60171 0.60518 0.61013 0.61449 0.62169 0.62287 0.63274 0.64089 0.65134 0.66726 0.67667 0.67962 0.69731 0.72929 0.74066 0.74765 0.75016 0.76112 0.76603 0.78667 0.80802 0.81551 0.82937 0.83814 0.85678 0.87805 0.89723 0.90636 0.91297 0.92432 0.93025 0.93335 0.94981 0.95269 0.96076 0.97176 0.99771 1.00920 1.01665 1.02789 1.03167 1.04752 1.06525 1.07483 1.11045 1.11639 1.12910 1.13645 1.16043 1.16628 1.17346 1.20209 1.23276 1.25054 1.28134 1.30646 1.34316 1.35201 1.44742 1.48080 1.48579 1.73603 1.74847 5.15226 5.16458 5.18009 5.21940 5.26412 5.28754 7.45693 7.51823 22.26478 22.29002 22.31424 22.45219 22.50799 22.52463 22.52680 22.54483 22.54931 22.56152 22.60394 22.62633 22.63394 22.65379 22.65699 22.66874 22.70140 22.76450 22.76835 22.77399 41.52479 41.53872 191.70468 191.77360 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 C C 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 H H H H H H 0.239366 0.229789 -0.267501 -0.261593 0.662319 -0.959443 0.214077 -0.546017 0.161682 -0.318962 -0.332573 -0.204626 -0.182498 -0.192660 -0.217613 -0.253478 -0.252046 -0.220595 -0.220285 -0.211249 -0.211607 -0.213409 -0.228881 -0.229505 0.346902 0.260185 0.262884 0.252056 0.241110 0.233513 0.261495 0.258082 0.256569 0.259327 0.231892 0.229958 0.230646 0.231420 0.230877 0.230391 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 S S O O C C C C C C C C C C C C C C C C C C C C 0.239366 0.229789 -0.267501 -0.261593 0.662319 -0.612541 0.214077 -0.285832 0.161682 -0.056077 -0.080517 0.269997 -0.182498 -0.192660 0.043882 0.004604 0.004523 0.038732 0.011607 0.018709 0.019039 0.018012 0.001996 0.000886 0.00000 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