Gaussian 09 GINC-KIMIK2075 CBGUSER 000075663 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.33479999999975 0 1 AuxInfo=1/0/N:24,23,15,14,20,19,22,21,13,12,17,16,8,7,10,9,18,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SSO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;;s1s7;s2s8;s3s6s8;s7;s8;s6;;s9;s10;s4s5s15;s12;s13;s16s19;s17s20;s14;s15;s5;s12;s13;s14;s14;s15;s15;s16;s17;s6;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11276.inp" -scrdir="/scratch/" chk=000075663.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075663 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 32 32 16 16 14 14 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 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 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 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 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 R44 R45 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 13 14 14 14 15 15 15 15 16 16 17 17 19 19 20 20 21 22 23 23 23 24 24 24 2 9 10 11 18 7 18 25 11 14 34 9 12 10 11 13 16 17 19 26 20 27 23 28 29 18 24 30 31 21 32 22 33 21 35 22 36 37 38 39 40 41 42 43 44 2.057 1.7838 1.7893 1.2416 1.2265 1.3988 1.4021 1.0179 1.3978 1.4453 1.016 1.3985 1.3949 1.395 1.4586 1.3949 1.398 1.3949 1.3949 1.0795 1.395 1.0872 1.5147 1.0943 1.0926 1.5215 1.5182 1.0961 1.096 1.3948 1.0875 1.3949 1.0872 1.3947 1.0862 1.3947 1.086 1.0861 1.0861 1.0949 1.095 1.0978 1.0949 1.0943 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 2 1 7 7 18 11 11 14 5 5 9 10 10 11 1 1 7 2 2 8 3 3 6 7 7 19 8 8 20 6 6 6 23 23 28 18 18 18 24 24 30 9 9 21 10 10 22 4 4 5 12 12 21 13 13 22 16 16 19 17 17 20 14 14 14 39 39 40 15 15 15 42 42 43 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 10 18 25 25 14 34 34 9 12 12 11 13 13 7 16 16 8 17 17 6 8 8 19 26 26 20 27 27 23 28 29 28 29 29 24 30 31 30 31 31 21 32 32 22 33 33 5 15 15 21 35 35 22 36 36 19 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 101.7017 101.5277 128.0829 114.9649 116.952 123.4039 118.9111 117.6843 121.5049 118.2752 120.2198 122.3256 119.9939 117.6805 122.1917 118.2725 119.5358 121.8711 118.1321 119.9968 122.8142 120.3326 116.8438 119.9987 125.1917 114.8095 120.0018 120.7767 119.2215 111.4914 107.5277 107.8964 110.9072 110.7271 108.1449 112.7409 108.3629 108.4727 109.6035 109.5144 108.0276 120.2382 121.4939 118.2641 120.0036 121.6538 118.3382 126.9117 122.0304 111.0579 120.0073 120.1008 119.8919 120.003 120.0017 119.9953 120.0001 120.0196 119.9802 120.0009 120.0133 119.9857 113.1064 113.1486 107.7301 112.3032 104.8691 104.8628 111.046 110.3803 111.0337 108.2016 107.8546 108.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 9 2 2 1 1 18 18 25 25 7 7 25 25 14 14 34 34 11 11 11 34 34 34 5 5 12 12 5 5 9 9 11 11 13 13 10 10 13 13 10 10 11 11 1 1 7 7 2 2 8 8 7 7 26 26 8 8 27 27 6 6 6 28 28 28 29 29 29 24 24 30 30 31 31 18 18 18 30 30 30 31 31 31 9 9 32 32 10 10 33 33 12 12 35 35 13 13 36 36 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 2 9 9 10 10 7 7 7 7 18 18 18 18 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 10 7 16 8 17 9 12 9 12 4 15 4 15 3 8 3 8 23 28 29 23 28 29 1 16 1 16 19 26 19 26 2 17 2 17 3 6 3 6 20 27 20 27 21 32 21 32 22 33 22 33 21 35 21 35 22 36 22 36 39 40 41 39 40 41 39 40 41 4 5 4 5 4 5 42 43 44 42 43 44 42 43 44 19 37 19 37 20 38 20 38 16 37 16 37 17 38 17 38 -90.0014 119.9953 -59.9954 120.0086 -60.0037 -179.945 0.0141 -0.0813 179.8778 0.0292 179.9991 -179.8321 0.1377 -0.0018 -178.8862 179.6784 0.794 -0.0007 121.7718 -121.7936 -179.6846 -57.9121 58.5226 -0.0434 179.9471 179.9983 -0.0112 -179.9584 0.0148 0.0012 179.9744 -0.0223 179.9902 179.9928 0.0053 91.0967 -89.9896 -88.918 89.9957 -0.0084 -179.9933 -179.994 0.0211 -179.9899 -0.7155 0.0192 179.2936 -179.9807 -0.7574 0.0073 179.2305 0.0008 179.9713 -179.9751 -0.0046 -0.0011 -179.9652 179.984 0.0199 -64.5879 64.5474 179.9877 175.6174 -55.2472 60.1931 55.5516 -175.3131 -59.8728 -1.4411 178.5873 120.0547 -59.9169 -122.9008 57.1276 60.1386 -179.8623 -59.8569 -60.6509 59.3482 179.3535 -178.9945 -58.9954 61.0099 -0.0172 179.8982 -179.3148 0.6006 -0.0168 179.8509 -179.2656 0.6022 0.0072 -179.9083 -179.9634 0.1211 0.0137 -179.8541 179.9778 0.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 264 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 16102 LenP2D= 48728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.13D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00113 0.00418 0.00557 0.00619 0.01109 0.01290 0.01647 0.01720 0.01765 0.01861 0.01897 0.02020 0.02023 0.02115 0.02128 0.02151 0.02153 0.02155 0.02158 0.02161 0.02163 0.02171 0.02183 0.02197 0.02263 0.02607 0.03026 0.03772 0.03830 0.04230 0.04945 0.05326 0.05399 0.05611 0.05672 0.05699 0.05803 0.06385 0.08516 0.09416 0.09564 0.10301 0.12904 0.13114 0.14655 0.14746 0.15686 0.15822 0.15951 0.15961 0.15992 0.15997 0.15999 0.16001 0.16007 0.16025 0.16048 0.16097 0.16151 0.16227 0.17309 0.20909 0.21231 0.21962 0.21988 0.22190 0.22604 0.22713 0.22836 0.23267 0.24314 0.24598 0.24670 0.25002 0.25376 0.26492 0.26844 0.27261 0.28571 0.30113 0.30690 0.31023 0.32453 0.33777 0.34049 0.34197 0.34232 0.34330 0.34399 0.34447 0.34496 0.34853 0.34860 0.35111 0.35141 0.35194 0.35264 0.35271 0.35274 0.35451 0.35778 0.36291 0.36448 0.40457 0.41405 0.42132 0.42362 0.42961 0.44000 0.44762 0.45336 0.45897 0.46402 0.46444 0.46486 0.46536 0.46783 0.47806 0.48816 0.49422 0.51429 0.84619 0.87528 0.92796 1.36418 RFO step: Lambda=-5.36953620D-09. 1 2 0.00026500 0.00000005 0.00000005 0.00000004 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 R44 R45 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 A71 A72 A73 A74 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 D99 4.44521 3.46320 3.47423 2.40448 2.40652 2.68318 2.63162 1.94509 2.60680 2.78460 1.94744 2.70343 2.68235 2.69295 2.86672 2.67905 2.67253 2.67715 2.66450 2.06300 2.67038 2.07024 2.91569 2.09246 2.08504 2.89475 2.90579 2.09543 2.09579 2.66501 2.06792 2.66990 2.06867 2.67469 2.07056 2.67281 2.07038 2.06837 2.06992 2.08653 2.08914 2.08952 2.08436 2.08710 2.08381 1.74251 1.78265 2.23576 1.99109 2.04766 2.12961 2.09797 2.04939 2.06969 2.13240 2.07996 2.12507 2.07380 2.08096 2.10285 2.08399 2.09628 2.10548 2.08031 2.09709 2.16374 2.10952 2.00935 2.09336 2.08186 2.10795 2.11069 2.07599 2.09622 1.96097 1.89513 1.86274 1.92518 1.93241 1.88471 1.96977 1.90096 1.88366 1.92669 1.92362 1.85507 2.10237 2.07195 2.10871 2.10181 2.07766 2.10367 2.14534 2.14819 1.98965 2.11134 2.07902 2.09278 2.09354 2.09224 2.09734 2.08286 2.09625 2.10404 2.08938 2.09259 2.10107 1.93036 1.94245 1.92316 1.89138 1.88949 1.88549 1.93498 1.92553 1.93528 1.89395 1.87527 1.89741 -1.57619 1.53848 -1.59062 1.89225 -1.27577 -2.73688 0.45629 0.25833 -2.83168 0.13341 -3.00602 -2.85773 0.28602 -0.00853 -3.11402 -3.02751 0.15019 2.00726 -2.14167 -0.11394 -1.25370 0.88056 2.90829 0.08291 -3.07126 -3.10868 0.02034 3.07784 -0.06813 -0.01188 3.12533 0.07007 -3.04484 3.12296 0.00804 1.01211 -2.16437 -2.04042 1.06628 -0.01298 -3.12900 3.04219 -0.07384 3.11697 -0.00556 -0.01219 -3.13472 -3.11678 0.01477 -0.00148 3.13007 -0.00481 -3.13748 3.14122 0.00855 0.01128 -3.11877 3.12701 -0.00304 -1.06836 1.03510 3.12634 3.09769 -1.08204 1.00920 1.01255 3.11601 -1.07593 0.11850 -3.02526 2.26473 -0.87903 -2.01150 1.12793 1.08681 -3.09782 -0.99473 -1.04502 1.05353 -3.12656 -3.08902 -0.99046 1.11263 -0.00452 -3.13588 3.11760 -0.01376 -0.00038 3.12264 -3.13177 -0.00875 0.01313 -3.13875 -3.13746 -0.00615 -0.00445 -3.12738 3.12556 0.00263 0.00001 0.00001 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 0.00000 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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 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0.00008 -0.00006 -0.00008 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00009 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 0.00021 0.00017 0.00024 0.00020 0.00023 0.00020 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00003 0.00000 0.00005 0.00002 0.00006 0.00004 0.00007 0.00005 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00007 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00006 -0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00006 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00005 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00020 0.00005 0.00009 0.00013 -0.00004 -0.00001 -0.00006 -0.00006 0.00007 0.00007 0.00008 0.00000 -0.00034 -0.00042 -0.00070 -0.00074 -0.00068 -0.00029 -0.00034 -0.00028 -0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00003 0.00006 0.00006 -0.00019 -0.00004 -0.00016 -0.00001 0.00034 0.00042 0.00030 0.00038 0.00004 0.00004 0.00008 0.00008 0.00001 -0.00001 -0.00001 -0.00002 0.00010 0.00008 -0.00005 -0.00007 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00002 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00001 0.00006 0.00002 0.00006 0.00004 0.00008 0.00006 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 4.44528 3.46321 3.47422 2.40448 2.40652 2.68319 2.63163 1.94509 2.60681 2.78455 1.94743 2.70343 2.68235 2.69294 2.86668 2.67905 2.67254 2.67716 2.66450 2.06300 2.67037 2.07024 2.91572 2.09247 2.08503 2.89477 2.90578 2.09543 2.09579 2.66501 2.06792 2.66989 2.06867 2.67470 2.07056 2.67281 2.07038 2.06837 2.06992 2.08653 2.08914 2.08952 2.08436 2.08711 2.08381 1.74257 1.78262 2.23574 1.99110 2.04767 2.12960 2.09798 2.04945 2.06972 2.13238 2.07995 2.12509 2.07379 2.08095 2.10286 2.08397 2.09629 2.10551 2.08028 2.09709 2.16370 2.10956 2.00936 2.09337 2.08188 2.10793 2.11070 2.07600 2.09621 1.96097 1.89515 1.86278 1.92513 1.93237 1.88474 1.96977 1.90097 1.88365 1.92670 1.92362 1.85507 2.10237 2.07196 2.10870 2.10182 2.07767 2.10365 2.14535 2.14819 1.98965 2.11134 2.07903 2.09278 2.09353 2.09224 2.09736 2.08286 2.09625 2.10404 2.08937 2.09258 2.10108 1.93038 1.94241 1.92315 1.89139 1.88949 1.88551 1.93499 1.92553 1.93529 1.89394 1.87526 1.89740 -1.57615 1.53848 -1.59064 1.89245 -1.27572 -2.73679 0.45641 0.25830 -2.83169 0.13335 -3.00608 -2.85766 0.28609 -0.00845 -3.11402 -3.02785 0.14978 2.00657 -2.14241 -0.11462 -1.25399 0.88022 2.90801 0.08288 -3.07127 -3.10874 0.02029 3.07787 -0.06810 -0.01182 3.12539 0.06988 -3.04489 3.12280 0.00803 1.01245 -2.16396 -2.04012 1.06666 -0.01293 -3.12896 3.04227 -0.07376 3.11697 -0.00557 -0.01219 -3.13474 -3.11668 0.01485 -0.00152 3.13000 -0.00483 -3.13751 3.14121 0.00853 0.01125 -3.11879 3.12698 -0.00306 -1.06844 1.03502 3.12627 3.09761 -1.08211 1.00913 1.01250 3.11596 -1.07598 0.11848 -3.02528 2.26472 -0.87904 -2.01152 1.12791 1.08680 -3.09783 -0.99473 -1.04505 1.05351 -3.12659 -3.08904 -0.99049 1.11261 -0.00448 -3.13588 3.11766 -0.01374 -0.00031 3.12269 -3.13169 -0.00869 0.01310 -3.13874 -3.13748 -0.00614 -0.00448 -3.12739 3.12552 0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001132 0.000265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.430177e-09 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 R44 R45 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 12 12 13 13 14 14 14 15 15 15 15 16 16 17 17 19 19 20 20 21 22 23 23 23 24 24 24 2 9 10 11 18 7 18 25 11 14 34 9 12 10 11 13 16 17 19 26 20 27 23 28 29 18 24 30 31 21 32 22 33 21 35 22 36 37 38 39 40 41 42 43 44 2.3523 1.8326 1.8385 1.2724 1.2735 1.4199 1.3926 1.0293 1.3795 1.4735 1.0305 1.4306 1.4194 1.425 1.517 1.4177 1.4142 1.4167 1.41 1.0917 1.4131 1.0955 1.5429 1.1073 1.1034 1.5318 1.5377 1.1089 1.109 1.4103 1.0943 1.4128 1.0947 1.4154 1.0957 1.4144 1.0956 1.0945 1.0954 1.1041 1.1055 1.1057 1.103 1.1044 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 2 1 7 7 18 11 11 14 5 5 9 10 10 11 1 1 7 2 2 8 3 3 6 7 7 19 8 8 20 6 6 6 23 23 28 18 18 18 24 24 30 9 9 21 10 10 22 4 4 5 12 12 21 13 13 22 16 16 19 17 17 20 14 14 14 39 39 40 15 15 15 42 42 43 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 9 10 18 25 25 14 34 34 9 12 12 11 13 13 7 16 16 8 17 17 6 8 8 19 26 26 20 27 27 23 28 29 28 29 29 24 30 31 30 31 31 21 32 32 22 33 33 5 15 15 21 35 35 22 36 36 19 37 37 20 38 38 39 40 41 40 41 41 42 43 44 43 44 44 99.8386 102.1382 128.0997 114.0813 117.3225 122.0179 120.205 117.4214 118.5844 122.1778 119.173 121.7575 118.8199 119.23 120.4842 119.4037 120.1083 120.6349 119.1932 120.1545 123.9733 120.8668 115.1272 119.9407 119.2821 120.7767 120.9333 118.9457 120.1047 112.3551 108.583 106.7273 110.3044 110.719 107.9859 112.8593 108.917 107.9258 110.3913 110.2154 106.2879 120.457 118.7138 120.82 120.4249 119.0413 120.5313 122.919 123.0825 113.9985 120.971 119.1193 119.9077 119.951 119.8768 120.1689 119.3388 120.1061 120.5524 119.7125 119.8964 120.3825 110.6017 111.2941 110.189 108.3678 108.2598 108.0305 110.8661 110.3247 110.8834 108.5151 107.445 108.7135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 9 2 2 1 1 18 18 25 25 7 7 25 25 14 14 34 34 11 11 11 34 34 34 5 5 12 12 5 5 9 9 11 11 13 13 10 10 13 13 10 10 11 11 1 1 7 7 2 2 8 8 7 7 26 26 8 8 27 27 6 6 6 28 28 28 29 29 29 24 24 30 30 31 31 18 18 18 30 30 30 31 31 31 9 9 32 32 10 10 33 33 12 12 35 35 13 13 36 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 2 9 9 10 10 7 7 7 7 18 18 18 18 11 11 11 11 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 10 7 16 8 17 9 12 9 12 4 15 4 15 3 8 3 8 23 28 29 23 28 29 1 16 1 16 19 26 19 26 2 17 2 17 3 6 3 6 20 27 20 27 21 32 21 32 22 33 22 33 21 35 21 35 22 36 22 36 39 40 41 39 40 41 39 40 41 4 5 4 5 4 5 42 43 44 42 43 44 42 43 44 19 37 19 37 20 38 20 38 16 37 16 37 17 38 17 -90.3088 88.1485 -91.136 108.4178 -73.096 -156.8118 26.1433 14.8015 -162.2434 7.6439 -172.2323 -163.7361 16.3877 -0.489 -178.4199 -173.4636 8.6055 115.0077 -122.7086 -6.5281 -71.8315 50.4521 166.6327 4.7504 -175.97 -178.1141 1.1654 176.3472 -3.9035 -0.6808 179.0685 4.0149 -174.4568 178.9322 0.4606 57.9895 -124.0095 -116.9076 61.0934 -0.7435 -179.2787 174.3046 -4.2306 178.5891 -0.3187 -0.6982 -179.606 -178.5781 0.8461 -0.0845 179.3397 -0.2756 -179.7644 179.9789 0.4901 0.6461 -178.6925 179.1644 -0.1742 -61.2125 59.3068 179.1263 177.4843 -61.9964 57.8231 58.015 178.5343 -61.6462 6.7895 -173.3346 129.7592 -50.3648 -115.2505 64.6255 62.2697 -177.492 -56.9937 -59.8753 60.363 -179.1387 -176.9877 -56.7493 63.749 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 340.33479999999975 AuxInfo=1/0/N:24,23,15,14,20,19,22,21,13,12,17,16,8,7,10,9,18,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SSO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;;s1s7;s2s8;s3s6s8;s7;s8;s6;;s9;s10;s4s5s15;s12;s13;s16s19;s17s20;s14;s15;s5;s12;s13;s14;s14;s15;s15;s16;s17;s6;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056974 0.000000 5.363144 3.641070 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0.88801 0.88024 0.17829 -0.08425 0.18291 1.17437 0.81400 0.75698 0.49051 0.79972 0.89416 0.93370 0.20094 -0.09102 0.19974 1.17451 0.81409 0.79089 0.24291 0.78951 0.90612 0.80188 0.11118 0.05742 0.08990 1.17439 0.81405 0.75596 0.53652 0.83305 0.91945 0.86744 0.11421 0.10706 0.13608 1.17439 0.81412 0.75811 0.50456 0.78788 0.91832 0.91704 0.17894 0.10221 0.07002 1.17436 0.81412 0.75379 0.51527 0.85200 0.92022 0.86157 0.15740 0.14524 0.07022 1.17438 0.81412 0.75695 0.51384 0.79842 0.92308 0.90437 0.21252 0.14605 -0.00196 1.17420 0.81431 0.72861 0.67411 0.85519 0.92911 0.94209 0.10639 0.20397 0.24079 1.17420 0.81436 0.72643 0.67229 0.89584 0.92572 0.90619 0.17636 0.20033 0.17335 0.49310 0.18342 0.50922 0.16857 0.51770 0.22082 0.52147 0.26412 0.52161 0.24266 0.51348 0.24737 0.51397 0.24999 0.51645 0.22328 0.51727 0.21728 0.49771 0.17695 0.51985 0.23899 0.51944 0.23793 0.51950 0.23697 0.51942 0.23847 0.51146 0.24042 0.51208 0.24538 0.51742 0.28023 0.51219 0.25583 0.51493 0.26992 0.51205 0.25539 2.6239 -1.6134 0.8574 3.1973 -181.4611 -134.0179 -157.0729 -9.7772 -9.8329 1.1678 -23.9438 23.4994 0.4444 -9.7772 -9.8329 1.1678 92.8779 -8.1487 110.0203 6.1182 -19.1041 8.4327 -16.7635 -7.2919 42.2382 13.3441 -6360.3793 -3604.1259 -2080.3617 -23.1966 -180.3613 100.7009 -8.6508 -96.3658 -19.6384 -1623.2422 -1352.4281 -942.8868 -23.5626 -6.1168 34.6766 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 0 0 0 0 340.33479999999975 AuxInfo=1/0/N:24,23,15,14,20,19,22,21,13,12,17,16,8,7,10,9,18,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SSO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;;s1s7;s2s8;s3s6s8;s7;s8;s6;;s9;s10;s4s5s15;s12;s13;s16s19;s17s20;s14;s15;s5;s12;s13;s14;s14;s15;s15;s16;s17;s6;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352302 0.000000 5.091371 3.236022 0.000000 5.219158 5.504889 5.190956 0.000000 3.059983 4.059731 5.139608 2.342779 0.000000 5.097308 4.169441 2.341703 3.080947 3.791574 0.000000 2.839937 3.933267 4.891181 2.964753 1.419878 3.652902 0.000000 4.234737 2.842680 2.429171 3.856937 3.665430 2.445689 4.097867 0.000000 1.832646 3.219496 4.854431 4.307837 2.450793 4.287450 1.430594 4.380153 0.000000 3.275979 1.838482 3.127861 4.597094 3.628495 3.585993 4.073883 1.425048 3.980071 0.000000 4.646236 3.175353 1.272398 3.966120 4.083267 1.379461 4.042827 1.517000 4.306673 2.570540 0.000000 4.154380 5.061658 5.325294 2.972740 2.485454 3.729687 1.419438 4.924147 2.457858 5.201045 4.514366 0.000000 5.342060 4.153068 3.483955 3.841251 4.203880 3.067390 4.951872 1.417692 5.494408 2.447121 2.532100 5.687997 0.000000 6.030624 5.153215 2.878314 3.948219 4.829636 1.473549 4.346069 3.839962 4.920648 4.911843 2.495932 3.981099 4.462216 0.000000 5.002098 5.608264 6.328218 2.469393 2.453784 4.808215 3.829818 4.216818 4.871193 4.408023 5.102119 4.536816 3.906625 6.036194 0.000000 2.811338 3.947352 5.280356 5.311293 3.747458 4.906032 2.465058 5.393674 1.414244 5.060528 4.992002 2.832086 6.608122 5.161547 6.199417 0.000000 3.782776 2.815634 4.445934 5.219875 4.151046 4.798287 4.916954 2.462933 4.855621 1.416688 3.863253 6.158877 2.820178 6.199929 4.324566 6.060997 0.000000 4.346092 4.923779 5.354944 1.273477 1.392592 3.622766 2.528931 3.649850 3.754071 4.015323 4.136966 3.080938 3.728365 4.718013 1.531838 4.970715 4.423554 0.000000 4.652927 5.533739 5.700409 4.299201 3.762762 4.417103 2.449630 5.829425 2.820680 6.051017 5.158047 1.409991 6.757754 4.268679 5.935999 2.438896 7.131619 4.480135 0.000000 5.669805 4.669344 4.702278 4.575222 4.668698 4.426327 5.669918 2.462988 6.161067 2.831320 3.838959 6.578932 1.413102 5.850973 3.822890 7.403849 2.444907 4.172899 7.742687 0.000000 4.132965 5.075066 5.693721 5.316878 4.264696 4.971746 2.846856 6.048008 2.451710 6.005867 5.387932 2.458734 7.177531 4.870814 6.655047 1.410265 7.103508 5.271301 1.415387 8.119765 0.000000 5.001450 4.140500 5.095079 5.214307 4.644143 5.141066 5.654352 2.848051 5.885960 2.455679 4.361443 6.787884 2.448077 6.598430 4.040403 7.165592 1.412848 4.499470 7.909007 1.414391 8.087283 0.000000 7.460334 6.527367 3.928822 4.456260 5.898569 2.506274 5.598594 4.751291 6.352402 6.017222 3.550949 5.085820 4.977267 1.542915 6.647758 6.633252 7.191968 5.465561 5.429855 6.348399 6.217988 7.337019 0.000000 6.433855 6.718879 6.873664 2.849613 3.804348 5.206761 5.078249 4.773242 6.225405 5.276780 5.618795 5.540830 4.029991 6.372013 1.537677 7.503458 5.144248 2.557545 6.943563 3.866337 7.820312 4.478650 6.636804 0.000000 2.516291 3.754956 5.435543 3.224088 1.029296 4.453811 2.065953 3.763946 2.559451 3.355696 4.457214 3.348871 4.321152 5.600875 2.555303 3.957381 3.608568 2.077164 4.498528 4.526943 4.750615 4.201427 6.726527 4.048197 0.000000 5.012440 5.806856 5.723207 2.371816 2.721994 3.771857 2.173116 5.156969 3.445563 5.641297 4.780067 1.091692 5.674241 3.990908 4.236952 3.923761 6.527153 2.807771 2.180628 6.560053 3.450037 6.945866 4.806912 5.007202 3.709687 0.000000 6.196597 5.013300 3.660751 3.780934 4.715096 2.900952 5.388079 2.171032 6.091730 3.437162 2.714641 5.880146 1.095524 4.123141 4.282547 7.120579 3.915614 4.012105 6.930346 2.179453 7.502263 3.441653 4.311522 4.085338 5.025157 5.706331 0.000000 5.859134 5.389228 3.655472 3.806984 4.570253 2.106502 3.854804 4.447186 4.479847 5.352378 3.215357 3.199543 5.154167 1.107283 6.036161 4.558423 6.639474 4.588541 3.305395 6.481979 4.034354 7.128185 2.189144 6.501407 5.425145 3.229183 4.906338 0.000000 6.107290 4.949616 2.383211 4.904724 5.449760 2.079576 4.844938 4.031655 5.122415 4.974212 2.528181 4.601780 4.842342 1.103357 6.828068 5.190444 6.338096 5.527755 4.667827 6.234674 4.978450 6.875890 2.191470 7.254202 6.110386 4.815297 4.605003 1.788286 0.000000 4.564081 5.015301 6.069350 3.218740 2.656434 4.934780 4.057329 3.782449 4.829950 3.716133 4.920833 5.026859 3.493581 6.293569 1.108854 6.226289 3.375030 2.162740 6.372512 3.140179 6.892547 3.072606 7.016662 2.186824 2.378047 4.930156 4.112619 6.408802 6.952622 0.000000 5.201964 6.215215 7.247708 3.131903 2.744616 5.709807 4.063068 5.191002 5.070918 5.209539 6.044366 4.740852 4.983627 6.859042 1.109046 6.368317 5.041620 2.149951 6.106486 4.817589 6.814734 4.845630 7.515776 2.184721 2.721099 4.446216 5.390506 6.719450 7.661842 1.774642 0.000000 2.910277 3.974065 5.635827 6.314790 4.612946 5.667595 3.448341 5.916314 2.164398 5.393546 5.545538 3.926158 7.213619 5.914417 7.032482 1.094299 6.345855 5.895522 3.438468 7.951666 2.183503 7.572105 7.426887 8.383564 4.642518 5.017776 7.805840 5.392381 5.772750 6.933113 7.190433 0.000000 3.608033 2.917729 5.186505 6.032862 4.620135 5.703057 5.318556 3.448086 5.022629 2.170491 4.736916 6.657939 3.914783 7.057811 4.939095 6.182299 1.094692 5.106825 7.554215 3.441445 7.362898 2.183093 8.147158 5.900429 3.888899 7.134114 5.010169 7.420311 7.128395 3.927958 5.478911 6.313251 0.000000 5.021643 4.485429 3.252784 2.063125 3.127449 1.030540 3.233626 2.592844 4.160617 3.689237 2.096501 3.300444 2.937902 2.152218 3.910763 4.959720 4.722541 2.708610 4.256775 4.166225 5.009414 4.921150 2.912921 4.272884 3.885856 3.138208 2.765420 2.451607 2.994590 4.185864 4.797354 5.833922 5.644038 0.000000 5.748566 6.540116 6.342582 4.764588 4.646642 4.919864 3.437299 6.631952 3.916363 6.996187 5.830458 2.166153 7.477811 4.489403 6.629330 3.433004 8.106437 5.161946 1.095692 8.527790 2.179533 8.811033 5.432149 7.490821 5.460922 2.501886 7.516801 3.411940 4.932221 7.180893 6.784598 4.348469 8.584740 4.762993 0.000000 6.693962 5.764716 5.577979 5.023464 5.434823 5.146274 6.523607 3.451720 7.134343 3.926827 4.706344 7.345595 2.177065 6.512694 4.143243 8.396085 3.439598 4.723301 8.565412 1.095597 9.047835 2.181362 6.792617 3.790092 5.335987 7.195414 2.508356 7.175385 6.970057 3.568487 5.112743 8.989224 4.351033 4.808651 9.290520 0.000000 4.987133 5.834144 6.324991 6.329816 5.359032 5.779714 3.941391 6.964602 3.442849 6.919645 6.182663 3.450340 8.137229 5.467691 7.745344 2.176095 8.055482 6.349962 2.185479 9.123558 1.094536 9.087461 6.766467 8.891819 5.824192 4.355460 8.430738 4.596762 5.440889 7.984912 7.890472 2.519988 8.276981 5.918936 2.518103 10.064502 0.000000 5.665915 4.991973 6.159998 6.032234 5.397971 6.217148 6.499618 3.943281 6.707592 3.446139 5.455884 7.676789 3.443165 7.679358 4.498068 8.018808 2.176845 5.231249 8.831602 2.183446 8.995256 1.095353 8.379820 4.846557 4.839587 7.814073 4.350435 8.193684 7.970660 3.464660 5.162179 8.384329 2.514943 5.944590 9.749602 2.518983 10.005372 0.000000 7.849636 6.629597 3.746513 4.993679 6.421404 2.788971 6.265807 4.630673 6.952448 5.968537 3.503043 5.941200 4.701355 2.190573 6.955362 7.320577 7.080778 5.926707 6.363037 6.051559 7.055133 7.120269 1.104144 6.827076 7.158020 5.697521 3.933418 3.107004 2.528620 7.208877 7.913397 8.047046 8.075347 3.308622 6.456006 6.421235 7.624099 8.141636 0.000000 7.645270 6.949984 4.651730 3.878405 5.666781 2.785578 5.524315 4.961125 6.489114 6.256975 4.005251 4.933757 4.971969 2.200379 6.131366 6.895665 7.314461 5.022191 5.457713 6.252919 6.441822 7.317101 1.105527 5.962941 6.554066 4.430837 4.225822 2.560755 3.114865 6.637824 6.960556 7.789727 8.300259 2.789432 5.407453 6.584706 7.072707 8.310847 1.791821 0.000000 8.191158 7.299425 4.642137 5.330267 6.731628 3.455090 6.264759 5.759406 6.956122 6.970465 4.458005 5.574433 6.064293 2.186502 7.624631 7.036980 8.199247 6.375111 5.674454 7.444477 6.443450 8.408804 1.105727 7.632006 7.594241 5.310426 5.406043 2.517530 2.546251 8.038909 8.438528 7.799372 9.122052 3.896966 5.492011 7.893390 6.833528 9.461201 1.790764 1.789287 0.000000 6.568757 6.461365 6.223370 2.885283 4.098801 4.652193 5.284361 4.168634 6.382983 4.880314 4.999050 5.738074 3.215952 5.845397 2.188440 7.634535 4.824183 2.842456 7.100050 3.142346 7.953159 4.043237 5.997641 1.102996 4.388501 5.232249 3.115705 6.147711 6.689163 2.536795 3.105036 8.493428 5.714848 3.809602 7.641217 2.974799 9.008074 4.516334 6.043364 5.375084 7.036653 0.000000 7.049103 7.382790 7.742204 3.939714 4.624926 6.222192 5.972929 5.514304 7.040476 5.875652 6.514347 6.528181 4.661521 7.432888 2.182664 8.366638 5.488288 3.509724 7.937602 4.174604 8.766707 4.649200 7.677364 1.104448 4.681859 6.024717 4.785807 7.593015 8.286547 2.532503 2.506912 9.200135 6.147788 5.322955 8.511413 3.903000 9.848698 4.766686 7.801428 7.000989 8.685802 1.791674 0.000000 7.016124 7.415808 7.343013 2.733933 4.134011 5.421668 5.257716 5.456714 6.542326 6.083266 6.073310 5.446627 4.775592 6.397661 2.188441 7.721030 6.109762 2.801664 6.818465 4.819245 7.847843 5.521615 6.517602 1.102707 4.574270 4.729774 4.648330 6.416076 7.374446 3.106794 2.559415 8.678454 6.881375 4.424653 7.221376 4.723601 8.885086 5.939217 6.815842 5.708527 7.431028 1.778151 1.793669 0.000000 0.2333261 0.1947108 0.1798350 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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 92368 LenC2= 16429 LenP2D= 50257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 282 283 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1751.98916915461 -1751.32086581614 0.668303338476 -1752.22097913792 -0.900113321778 -1752.14744431834 0.073534819573 -1752.49205619847 -0.344611880131 -1752.54289962203 -0.050843423555 -1752.55462268908 -0.011723067047 -1752.55804047622 -0.003417787144 -1752.55827055787 -0.000230081648 -1752.55834628220 -0.000075724334 -1752.55836190935 -0.000015627152 -1752.55847254496 -0.000110635604 -1752.55847685899 -0.000004314033 -1752.55847476046 0.000002098528 -1752.55847744614 -0.000002685682 -1752.55847758577 -0.000000139626 -1752.55847759161 -0.000000005838 -1752.55847759198 -0.000000000369 -1752.55847759201 -0.000000000031 -1752.55847759192 0.000000000087 -1752.55847759 20 1.747519121852e+03 -8.936586420066e+03 3.028202003440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. 1.03230783e+00 -6.34769584e-01 3.37318023e-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 41 42 43 44 16 16 8 8 7 7 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 1 1 1 1 0.066583638 -0.006137414 -0.032090590 -0.073835519 0.005112758 -0.004645865 -0.036804813 -0.015442217 -0.013486054 0.014602331 0.032755267 0.035852976 0.001544277 -0.003714657 -0.000926589 -0.002168113 -0.028319664 -0.010418042 0.016914965 -0.011772683 0.012366893 0.011722025 -0.003994470 0.002585637 -0.005789310 0.012288631 -0.000817018 0.004346579 -0.008418244 0.000355286 0.021744653 0.029130413 0.012155413 -0.000571548 0.028467935 0.016450577 -0.000881853 -0.009221362 0.009387105 -0.000264879 0.001374956 0.000761286 0.001125841 -0.002121757 -0.000209330 -0.002820166 0.008951256 -0.003340086 0.003364669 -0.011585019 -0.007056704 -0.013506117 -0.032502089 -0.034188133 -0.000477404 0.003018400 0.001915528 -0.001389283 -0.007920398 0.009769464 -0.008987250 0.012109728 -0.002031826 0.006111343 -0.008671408 -0.003795963 -0.014731395 0.030581471 0.011314594 0.003773965 -0.001406089 0.003446262 -0.001072512 -0.006660190 -0.003533579 0.007154944 -0.012176352 0.000884270 -0.002757072 0.003275412 0.004243205 0.000508951 0.004800298 0.009753313 0.003732256 0.009551354 -0.002903507 -0.006281621 -0.005570038 -0.002273362 0.000396811 -0.002270885 -0.008286769 -0.003196011 -0.003463082 -0.004561618 0.001075598 0.002715716 -0.005845131 0.005449030 -0.002883551 -0.001882209 0.002322629 0.003803312 0.004351062 0.000045267 -0.004712693 0.004428861 -0.003341341 0.005454143 -0.001551294 0.002513886 -0.005567412 -0.002114463 -0.001820303 -0.004953655 0.000270866 -0.001265553 -0.002747152 -0.004325400 0.001653760 0.010920922 0.005236607 -0.000771112 0.001060302 0.005204163 0.002121212 -0.006475748 -0.001276261 0.003924541 0.003335956 0.000826424 0.073835519 0.013992774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1752.62375741641 -1752.62376581555 -0.000008399141 -1752.62376576301 0.000000052541 -1752.62376582964 -0.000000066629 -1752.62376583259 -0.000000002943 -1752.62376583416 -0.000000001576 -1752.62376583432 -0.000000000157 -1752.62376583435 -0.000000000035 -1752.62376583 8 1.745585175446e+03 -9.020204648868e+03 3.071547494250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. (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 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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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74113 1.22720 0.97987 1.00654 1.07699 0.95912 1.79144 1.79915 1.80161 0.21312 0.21105 0.21102 0.58613 0.70417 0.73076 0.62422 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0.50794 0.23708 0.50777 0.24721 0.50728 0.24952 0.51281 0.22820 0.51284 0.22435 0.47928 0.14548 0.51495 0.25055 0.51464 0.24933 0.51447 0.24860 0.51466 0.24617 0.50960 0.26162 0.51008 0.27467 0.50930 0.27721 0.51054 0.25685 0.51064 0.27770 0.50847 0.25494 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 41 42 43 44 S S O O N N 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 H H H H 0.014810 0.123482 -0.257153 -0.306300 -0.442433 -0.378725 0.565276 0.360373 -0.456821 -0.452408 0.121995 -0.333357 -0.365097 -0.335738 -0.526441 -0.168726 -0.183206 0.253985 -0.222920 -0.215439 -0.243086 -0.248611 -0.658305 -0.666444 0.319252 0.292557 0.263282 0.220967 0.254978 0.245025 0.243207 0.258992 0.262816 0.375230 0.234503 0.236029 0.236926 0.239163 0.228779 0.215246 0.213494 0.232602 0.211658 0.236584 0.00000 1.90773586e+00 -3.93794627e-01 6.63289714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8490 -1.0009 1.6859 5.2304 -168.8707 -129.6006 -158.3805 -6.1471 -7.4010 -0.2126 -16.5868 22.6833 -6.0965 -6.1471 -7.4010 -0.2126 59.9521 -1.7440 190.7934 4.8251 -16.4705 83.7187 -16.1168 -2.1421 54.0796 5.3801 -2876.7944 -3930.0436 -3597.9415 -139.9759 54.4321 -127.2395 115.1188 65.3466 128.2369 -1241.7528 -1049.5810 -1209.2287 68.3991 27.9602 -50.4245 0 -1752.6237658 7.587E-9 5.067E-6 -12.3318637,16.8644866,-4.5326229,-4.5702054,-5.5024831,-0.1580732 C01 [X(C18H20N2O2S2)] 1.9077359 -0.3937946 0.6632897 @ 0.000008105 0.000000610 -0.000004222 -0.000009181 -0.000006668 -0.000007903 0.000004064 0.000003979 0.000006122 0.000000545 -0.000001526 -0.000003782 0.000003984 0.000002227 0.000005370 0.000000158 0.000021618 0.000008924 -0.000001815 -0.000006959 -0.000001109 -0.000005116 0.000008630 -0.000008495 0.000006181 0.000009010 0.000007341 0.000005756 0.000011326 0.000013653 -0.000000987 -0.000022129 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0.000001106 -0.000001179 -0.000003097 0.000001191 -0.000002477 -0.000001429 -0.000002556 -0.000002651 -0.000001942 -0.000001133 -0.000004338 -0.000000844 -0.000001222 0.000000735 -0.000001686 -0.000000737 0.000003093 -0.000002159 -0.000000460 0.000002220 340.33479999999975 AuxInfo=1/0/N:24,23,15,14,20,19,22,21,13,12,17,16,8,7,10,9,18,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SSO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;;s1s7;s2s8;s3s6s8;s7;s8;s6;;s9;s10;s4s5s15;s12;s13;s16s19;s17s20;s14;s15;s5;s12;s13;s14;s14;s15;s15;s16;s17;s6;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000075663 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.33479999999975 0 1 AuxInfo=1/0/N:24,23,15,14,20,19,22,21,13,12,17,16,8,7,10,9,18,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SSO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;;s1s7;s2s8;s3s6s8;s7;s8;s6;;s9;s10;s4s5s15;s12;s13;s16s19;s17s20;s14;s15;s5;s12;s13;s14;s14;s15;s15;s16;s17;s6;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19913.inp" -scrdir="/scratch/" chk=000075663-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 000075663 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 32 32 16 16 14 14 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 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 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 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 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| 0.000200 0.000054 0.107393 0.025003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2450.4482223917 296 680 296 95 95 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 44 44 44 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 0 0 0 0 340.33479999999975 AuxInfo=1/0/N:24,23,15,14,20,19,22,21,13,12,17,16,8,7,10,9,18,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SSO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;;s1s7;s2s8;s3s6s8;s7;s8;s6;;s9;s10;s4s5s15;s12;s13;s16s19;s17s20;s14;s15;s5;s12;s13;s14;s14;s15;s15;s16;s17;s6;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.352301 0.000000 5.091370 3.236022 0.000000 5.219158 5.504890 5.190956 0.000000 3.059983 4.059731 5.139608 2.342780 0.000000 5.097308 4.169441 2.341703 3.080947 3.791574 0.000000 2.839936 3.933267 4.891181 2.964754 1.419878 3.652902 0.000000 4.234737 2.842681 2.429171 3.856937 3.665430 2.445689 4.097867 0.000000 1.832646 3.219498 4.854430 4.307837 2.450792 4.287449 1.430593 4.380154 0.000000 3.275979 1.838483 3.127861 4.597093 3.628494 3.585993 4.073883 1.425048 3.980071 0.000000 4.646236 3.175353 1.272397 3.966120 4.083268 1.379462 4.042828 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5.700409 4.299201 3.762761 4.417102 2.449629 5.829425 2.820679 6.051017 5.158047 1.409991 6.757753 4.268679 5.935998 2.438896 7.131618 4.480135 0.000000 5.669805 4.669344 4.702278 4.575222 4.668698 4.426327 5.669918 2.462988 6.161068 2.831319 3.838959 6.578932 1.413103 5.850973 3.822890 7.403850 2.444907 4.172899 7.742687 0.000000 4.132965 5.075067 5.693722 5.316878 4.264695 4.971746 2.846856 6.048009 2.451710 6.005868 5.387933 2.458734 7.177531 4.870814 6.655047 1.410265 7.103508 5.271302 1.415388 8.119765 0.000000 5.001450 4.140499 5.095079 5.214306 4.644142 5.141066 5.654352 2.848051 5.885960 2.455679 4.361443 6.787883 2.448076 6.598429 4.040403 7.165592 1.412848 4.499469 7.909006 1.414390 8.087283 0.000000 7.460334 6.527367 3.928822 4.456260 5.898570 2.506274 5.598595 4.751291 6.352403 6.017222 3.550949 5.085820 4.977267 1.542916 6.647758 6.633253 7.191969 5.465562 5.429855 6.348399 6.217989 7.337019 0.000000 6.433856 6.718879 6.873664 2.849612 3.804349 5.206761 5.078249 4.773242 6.225405 5.276779 5.618796 5.540829 4.029991 6.372012 1.537677 7.503458 5.144248 2.557544 6.943563 3.866337 7.820312 4.478649 6.636804 0.000000 2.516292 3.754957 5.435542 3.224088 1.029296 4.453811 2.065953 3.763946 2.559451 3.355696 4.457215 3.348871 4.321151 5.600875 2.555303 3.957382 3.608568 2.077164 4.498528 4.526943 4.750615 4.201426 6.726527 4.048197 0.000000 5.012440 5.806857 5.723206 2.371816 2.721994 3.771857 2.173116 5.156969 3.445563 5.641296 4.780067 1.091691 5.674241 3.990907 4.236952 3.923761 6.527153 2.807771 2.180628 6.560053 3.450036 6.945866 4.806912 5.007203 3.709687 0.000000 6.196597 5.013300 3.660752 3.780934 4.715096 2.900953 5.388079 2.171033 6.091730 3.437162 2.714641 5.880145 1.095525 4.123141 4.282547 7.120580 3.915614 4.012105 6.930346 2.179453 7.502263 3.441653 4.311521 4.085338 5.025157 5.706331 0.000000 5.859133 5.389228 3.655472 3.806984 4.570253 2.106502 3.854805 4.447185 4.479846 5.352377 3.215357 3.199543 5.154167 1.107282 6.036161 4.558423 6.639474 4.588542 3.305395 6.481979 4.034355 7.128184 2.189144 6.501407 5.425145 3.229183 4.906338 0.000000 6.107289 4.949617 2.383211 4.904724 5.449760 2.079576 4.844938 4.031655 5.122415 4.974212 2.528181 4.601780 4.842343 1.103357 6.828067 5.190443 6.338096 5.527755 4.667826 6.234674 4.978450 6.875890 2.191470 7.254202 6.110386 4.815296 4.605003 1.788286 0.000000 4.564081 5.015301 6.069350 3.218739 2.656434 4.934781 4.057329 3.782449 4.829950 3.716132 4.920833 5.026859 3.493581 6.293568 1.108854 6.226290 3.375031 2.162739 6.372511 3.140179 6.892547 3.072606 7.016662 2.186823 2.378047 4.930156 4.112619 6.408802 6.952622 0.000000 5.201965 6.215215 7.247708 3.131903 2.744617 5.709808 4.063068 5.191002 5.070918 5.209538 6.044367 4.740852 4.983627 6.859042 1.109047 6.368318 5.041621 2.149951 6.106486 4.817589 6.814735 4.845630 7.515776 2.184721 2.721099 4.446217 5.390506 6.719451 7.661843 1.774642 0.000000 2.910277 3.974066 5.635827 6.314791 4.612945 5.667595 3.448340 5.916314 2.164398 5.393546 5.545538 3.926158 7.213619 5.914417 7.032482 1.094298 6.345855 5.895523 3.438468 7.951666 2.183503 7.572105 7.426887 8.383564 4.642518 5.017776 7.805840 5.392381 5.772749 6.933113 7.190433 0.000000 3.608033 2.917728 5.186505 6.032862 4.620135 5.703057 5.318556 3.448087 5.022630 2.170491 4.736916 6.657939 3.914783 7.057811 4.939096 6.182300 1.094692 5.106825 7.554215 3.441445 7.362899 2.183093 8.147158 5.900429 3.888899 7.134114 5.010169 7.420311 7.128395 3.927959 5.478911 6.313251 0.000000 5.021643 4.485429 3.252783 2.063125 3.127450 1.030540 3.233626 2.592843 4.160617 3.689236 2.096501 3.300444 2.937901 2.152218 3.910762 4.959720 4.722541 2.708611 4.256775 4.166224 5.009415 4.921149 2.912921 4.272884 3.885857 3.138208 2.765420 2.451608 2.994590 4.185864 4.797354 5.833923 5.644038 0.000000 5.748567 6.540117 6.342581 4.764588 4.646642 4.919864 3.437299 6.631952 3.916362 6.996187 5.830458 2.166153 7.477811 4.489403 6.629330 3.433004 8.106437 5.161947 1.095693 8.527790 2.179533 8.811033 5.432149 7.490821 5.460922 2.501886 7.516801 3.411939 4.932220 7.180893 6.784599 4.348469 8.584741 4.762994 0.000000 6.693962 5.764715 5.577979 5.023463 5.434824 5.146274 6.523607 3.451720 7.134343 3.926826 4.706344 7.345594 2.177065 6.512693 4.143243 8.396086 3.439598 4.723300 8.565411 1.095597 9.047835 2.181362 6.792616 3.790092 5.335988 7.195414 2.508356 7.175385 6.970057 3.568488 5.112743 8.989224 4.351034 4.808650 9.290520 0.000000 4.987133 5.834145 6.324991 6.329816 5.359032 5.779714 3.941391 6.964602 3.442849 6.919645 6.182663 3.450341 8.137228 5.467690 7.745344 2.176095 8.055482 6.349963 2.185480 9.123558 1.094536 9.087461 6.766467 8.891819 5.824192 4.355460 8.430738 4.596762 5.440888 7.984912 7.890473 2.519988 8.276981 5.918936 2.518103 10.064502 0.000000 5.665915 4.991973 6.159998 6.032234 5.397972 6.217149 6.499619 3.943282 6.707592 3.446139 5.455885 7.676789 3.443165 7.679358 4.498069 8.018809 2.176845 5.231250 8.831602 2.183446 8.995257 1.095354 8.379820 4.846557 4.839588 7.814073 4.350436 8.193684 7.970661 3.464661 5.162180 8.384330 2.514943 5.944590 9.749602 2.518983 10.005372 0.000000 7.849635 6.629597 3.746513 4.993678 6.421404 2.788971 6.265807 4.630672 6.952448 5.968536 3.503043 5.941200 4.701354 2.190574 6.955361 7.320577 7.080777 5.926707 6.363037 6.051559 7.055134 7.120269 1.104144 6.827075 7.158020 5.697520 3.933418 3.107004 2.528621 7.208876 7.913397 8.047046 8.075347 3.308622 6.456005 6.421234 7.624098 8.141635 0.000000 7.645269 6.949984 4.651730 3.878405 5.666781 2.785578 5.524315 4.961124 6.489114 6.256975 4.005251 4.933757 4.971969 2.200379 6.131366 6.895665 7.314461 5.022191 5.457713 6.252919 6.441822 7.317101 1.105526 5.962941 6.554066 4.430837 4.225822 2.560755 3.114865 6.637824 6.960556 7.789727 8.300259 2.789432 5.407453 6.584706 7.072706 8.310847 1.791821 0.000000 8.191157 7.299425 4.642137 5.330266 6.731628 3.455089 6.264760 5.759406 6.956122 6.970465 4.458005 5.574433 6.064293 2.186503 7.624630 7.036980 8.199247 6.375111 5.674454 7.444476 6.443450 8.408803 1.105727 7.632005 7.594240 5.310426 5.406042 2.517531 2.546252 8.038908 8.438528 7.799372 9.122052 3.896966 5.492011 7.893389 6.833528 9.461200 1.790764 1.789286 0.000000 6.568757 6.461366 6.223370 2.885282 4.098802 4.652194 5.284361 4.168634 6.382983 4.880313 4.999051 5.738074 3.215952 5.845397 2.188439 7.634535 4.824183 2.842456 7.100050 3.142345 7.953159 4.043236 5.997642 1.102995 4.388501 5.232249 3.115705 6.147712 6.689164 2.536794 3.105035 8.493429 5.714849 3.809602 7.641217 2.974799 9.008074 4.516334 6.043365 5.375085 7.036654 0.000000 7.049103 7.382790 7.742204 3.939714 4.624927 6.222193 5.972930 5.514304 7.040476 5.875651 6.514348 6.528181 4.661521 7.432888 2.182664 8.366639 5.488289 3.509724 7.937602 4.174604 8.766708 4.649199 7.677365 1.104448 4.681859 6.024718 4.785807 7.593016 8.286548 2.532503 2.506912 9.200135 6.147789 5.322955 8.511414 3.903000 9.848698 4.766686 7.801428 7.000990 8.685802 1.791673 0.000000 7.016124 7.415808 7.343012 2.733932 4.134011 5.421668 5.257716 5.456714 6.542326 6.083266 6.073311 5.446627 4.775592 6.397661 2.188440 7.721030 6.109762 2.801663 6.818464 4.819245 7.847843 5.521614 6.517602 1.102707 4.574269 4.729774 4.648330 6.416076 7.374446 3.106794 2.559414 8.678454 6.881375 4.424653 7.221376 4.723601 8.885086 5.939217 6.815841 5.708527 7.431027 1.778151 1.793669 0.000000 C18H20N2O2S2 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 0 0 0 0 340.33479999999975 AuxInfo=1/0/N:24,23,15,14,20,19,22,21,13,12,17,16,8,7,10,9,18,11,6,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:44SSO1O1NNC3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s5;;s1s7;s2s8;s3s6s8;s7;s8;s6;;s9;s10;s4s5s15;s12;s13;s16s19;s17s20;s14;s15;s5;s12;s13;s14;s14;s15;s15;s16;s17;s6;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2333261 0.1947108 0.1798350 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= 18528 NPrTT= 92368 LenC2= 16429 LenP2D= 50257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.85D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 281 282 283 285 285 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1752.10757315201 -1751.45209041120 0.655482740805 -1752.25772597689 -0.805635565690 -1752.45959498809 -0.201869011198 -1752.56562027180 -0.106025283710 -1752.61520902774 -0.049588755936 -1752.62213216831 -0.006923140574 -1752.62357923439 -0.001447066076 -1752.62373494424 -0.000155709854 -1752.62375551900 -0.000020574762 -1752.62368143856 0.000074080445 -1752.62368147265 -0.000000034087 -1752.62367991841 0.000001554237 -1752.62368680258 -0.000006884175 -1752.62368736167 -0.000000559091 -1752.62368739181 -0.000000030141 -1752.62368739297 -0.000000001160 -1752.62368739312 -0.000000000149 -1752.62368739311 0.000000000010 -1752.62368739323 -0.000000000114 -1752.62368739 20 1.745585555280e+03 -9.020205334603e+03 3.071547869537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 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= 800000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 8.13D+02 1.56D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 2.98D+02 2.90D+00. 132 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.53D+00 1.26D-01. 132 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 8.48D-04 2.35D-03. 99 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.02D-07 3.16D-05. 14 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.20D-11 2.24D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.45D-15 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 644 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.470 6.898 251.066 -10.676 13.358 198.008 617.035 -3.157 542.401 -19.253 46.596 420.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8634S 2017-06-10T09:02:41.000+02:00 -88.11376 -88.10695 -18.75898 -18.72392 -14.05370 -14.01343 -10.02420 -9.99457 -9.97552 -9.95325 -9.95199 -9.93639 -9.92806 -9.92799 -9.92729 -9.92595 -9.92579 -9.92558 -9.92282 -9.92211 -9.92059 -9.91995 -9.89459 -9.88340 -7.71294 -7.70561 -5.73652 -5.73234 -5.73009 -5.72520 -5.72158 -5.71324 -0.96945 -0.93470 -0.87966 -0.83194 -0.80151 -0.79355 -0.73606 -0.72318 -0.71444 -0.70770 -0.68904 -0.67404 -0.66045 -0.62473 -0.61185 -0.58866 -0.57189 -0.56168 -0.55104 -0.53872 -0.52875 -0.51944 -0.49425 -0.48590 -0.45517 -0.44387 -0.44126 -0.43295 -0.43017 -0.41946 -0.41699 -0.40367 -0.39996 -0.38843 -0.38678 -0.38013 -0.37705 -0.37036 -0.35910 -0.35707 -0.34952 -0.34708 -0.34261 -0.33474 -0.33187 -0.32869 -0.32426 -0.32315 -0.31625 -0.31206 -0.31020 -0.30142 -0.29807 -0.28369 -0.25653 -0.24664 -0.23653 -0.22809 -0.22527 -0.21575 -0.21193 -0.20162 -0.19198 -0.12834 -0.07045 -0.06382 -0.05556 -0.04499 -0.02361 -0.00742 0.00954 0.01681 0.05351 0.07076 0.07814 0.08785 0.09361 0.10098 0.10839 0.10937 0.11032 0.11362 0.12266 0.12480 0.12691 0.13231 0.13948 0.14305 0.14719 0.15072 0.15205 0.15870 0.16690 0.17097 0.17548 0.17693 0.18258 0.18741 0.19756 0.20170 0.20267 0.20813 0.21901 0.22703 0.22943 0.23020 0.23908 0.24863 0.25134 0.25623 0.26096 0.26246 0.26881 0.27207 0.28023 0.28448 0.29149 0.29706 0.29998 0.30612 0.31256 0.32109 0.32880 0.33374 0.33996 0.34246 0.34834 0.35478 0.35767 0.36123 0.36547 0.36842 0.37463 0.37716 0.38475 0.38843 0.39396 0.39866 0.40569 0.40727 0.41203 0.41943 0.42601 0.42993 0.43271 0.43979 0.44732 0.45218 0.45329 0.46287 0.47681 0.48477 0.48910 0.49564 0.50521 0.51258 0.52095 0.52867 0.54274 0.54914 0.55772 0.57632 0.58511 0.59322 0.59601 0.60168 0.61126 0.62185 0.62402 0.63665 0.64741 0.65997 0.66173 0.66771 0.67253 0.68207 0.70068 0.72457 0.74173 0.74437 0.75389 0.76716 0.79931 0.81265 0.82324 0.83707 0.84755 0.86877 0.88015 0.88104 0.89603 0.90003 0.91054 0.92175 0.92435 0.94422 0.94963 0.96145 0.96951 0.98168 0.99418 1.00480 1.02427 1.03535 1.05263 1.06155 1.08119 1.08733 1.09349 1.10018 1.11698 1.12119 1.13030 1.14857 1.15291 1.17263 1.17774 1.19298 1.20641 1.24103 1.24291 1.27079 1.29991 1.31888 1.36847 1.39040 1.42883 1.45023 1.49154 1.51522 1.71434 1.73916 5.12300 5.13305 5.14758 5.18222 5.18377 5.20813 7.40288 7.49031 22.27764 22.28717 22.42482 22.50774 22.52957 22.53480 22.55936 22.56228 22.57007 22.58933 22.63489 22.63856 22.64677 22.65495 22.67039 22.67542 22.76061 22.76959 31.50501 31.51378 41.55948 41.57532 191.64228 191.73269 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 41 42 43 44 S S O O N N 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 H H H H 0.014749 0.123328 -0.257120 -0.306314 -0.442452 -0.378669 0.565250 0.360268 -0.456855 -0.452243 0.121876 -0.333216 -0.364762 -0.335656 -0.526423 -0.168676 -0.183124 0.254004 -0.222910 -0.215474 -0.243126 -0.248651 -0.658284 -0.666500 0.319233 0.292462 0.263143 0.220928 0.254956 0.245024 0.243224 0.258984 0.262772 0.375187 0.234499 0.236050 0.236940 0.239180 0.228777 0.215243 0.213494 0.232607 0.211670 0.236607 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 N N C C C C C C C C C C C C C C C C C C 0.014749 0.123328 -0.257120 -0.306314 -0.123220 -0.003482 0.565250 0.360268 -0.456855 -0.452243 0.121876 -0.040754 -0.101619 0.140228 -0.038174 0.090308 0.079648 0.254004 0.011589 0.020576 -0.006185 -0.009471 -0.000771 0.014384 0.00000 -4.24495344e-01 1.72390464e-01 2.00629992e+00 3.20469985e+02 6.89785298e+00 2.51066097e+02 -1.06762210e+01 1.33582603e+01 1.98008225e+02 -9.6249 -4.6719 -0.0004 0.0011 0.0015 4.6377 25.9887 28.8900 40.1632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7774 28.7900 40.0940 49.3290 59.8526 64.5008 69.8811 73.8866 76.3540 87.4177 91.0704 97.6849 120.9965 144.5179 159.5820 183.7009 200.9188 218.4548 227.1301 251.6146 271.1458 298.6540 304.9616 326.7655 330.1589 344.6066 365.1246 383.4417 412.7108 428.6137 443.6202 454.2323 483.1036 522.8344 555.7478 562.8985 581.9287 637.6805 650.7930 676.5402 689.6706 694.7952 706.5615 732.5623 734.0922 754.4318 766.1645 767.2780 775.0056 796.9342 830.4566 846.5993 872.9078 878.7067 897.1690 900.1694 957.1320 959.2841 991.6282 993.5499 1013.4195 1015.7453 1020.4313 1026.9388 1040.9788 1055.5090 1079.5640 1084.8285 1089.2023 1118.4738 1125.5700 1145.6258 1160.6262 1172.8646 1173.3058 1187.0195 1234.9634 1252.0472 1255.3598 1280.3601 1288.3458 1297.4657 1332.7632 1353.2332 1361.2747 1368.8443 1386.3566 1394.5666 1413.2672 1420.2644 1441.7270 1447.6079 1449.9702 1467.5511 1468.0538 1470.9555 1478.7201 1482.2561 1494.8785 1518.6564 1561.4015 1575.9660 1585.6693 1588.4535 1593.8727 1606.5456 2972.8534 2981.8274 2994.4173 3001.0555 3021.2927 3066.2180 3082.4406 3094.6141 3096.8938 3106.9098 3129.6044 3136.9859 3141.3058 3152.2023 3153.6146 3167.5225 3171.0105 3188.1915 3398.7757 3422.3617 2.7126 5.2557 5.8552 5.4344 5.2890 3.0481 2.9717 4.4154 5.0717 3.4814 5.7213 3.3101 4.6468 6.7483 3.6133 1.8074 1.8769 1.7793 4.3658 4.8501 4.6069 4.4029 2.9830 5.3974 8.2642 4.7108 10.2584 6.5791 7.0376 7.4179 3.2713 3.3468 4.0934 3.2774 3.8558 2.8508 5.0087 6.1294 3.8988 3.2254 5.6535 5.4374 1.6000 1.5194 2.3201 2.3098 1.4107 1.3452 1.5981 1.4302 4.7919 2.5170 1.4747 1.4876 1.9270 3.5992 1.3824 1.3963 1.3393 1.3475 4.3970 4.6091 2.3393 3.2981 2.1329 2.6261 1.6624 2.3979 1.9875 1.7400 1.6794 1.7445 2.8306 1.0627 1.0687 2.3642 1.5296 1.4923 1.1886 1.1427 2.2582 1.8912 1.8364 1.4094 7.7588 5.9511 1.2185 1.2134 2.0414 2.4437 1.2540 2.3584 1.9858 1.0430 1.0688 1.0664 1.0624 1.0709 2.2137 1.7632 5.8481 6.3827 6.4395 5.7195 5.3210 4.7433 1.0597 1.0353 1.0649 1.0362 1.0994 1.0986 1.0979 1.1019 1.0999 1.1002 1.0855 1.0867 1.0899 1.0911 1.0948 1.1005 1.0982 1.0959 1.0817 1.0763 0.0011 0.0026 0.0055 0.0078 0.0112 0.0075 0.0086 0.0142 0.0174 0.0157 0.0280 0.0186 0.0401 0.0830 0.0542 0.0359 0.0446 0.0500 0.1327 0.1809 0.1996 0.2314 0.1635 0.3396 0.5308 0.3296 0.8058 0.5699 0.7063 0.8029 0.3793 0.4069 0.5629 0.5278 0.7016 0.5322 0.9993 1.4685 0.9729 0.8698 1.5843 1.5465 0.4706 0.4804 0.7367 0.7746 0.4879 0.4666 0.5656 0.5352 1.9471 1.0629 0.6620 0.6767 0.9139 1.7183 0.7461 0.7571 0.7759 0.7837 2.6606 2.8018 1.4352 2.0493 1.3618 1.7238 1.1415 1.6626 1.3892 1.2825 1.2536 1.3490 2.2466 0.8613 0.8669 1.9627 1.3745 1.3783 1.1037 1.1036 2.2084 1.8758 1.9218 1.5206 8.4711 6.5699 1.3799 1.3903 2.4022 2.9042 1.5357 2.9119 2.4598 1.3234 1.3572 1.3594 1.3687 1.3862 2.9146 2.3959 8.4003 9.3400 9.5396 8.5027 7.9644 7.2130 5.5181 5.4234 5.6260 5.4987 5.9127 6.0854 6.1464 6.2174 6.2155 6.2569 6.2643 6.3006 6.3364 6.3875 6.4152 6.5056 6.5064 6.5633 7.3619 7.4276 0.0471 0.2109 3.5674 1.9808 0.8768 0.6888 3.0993 1.9179 0.9862 9.9413 1.7740 3.0718 3.0218 3.2388 1.8912 0.9086 0.8520 1.5203 2.4752 4.2823 2.0163 5.6224 9.7648 4.1689 2.5026 7.3778 0.8165 1.2133 1.8047 4.2557 1.4218 12.7655 7.1801 4.5189 3.5239 1.0811 1.4239 4.9033 5.5807 8.2174 2.8653 36.4980 38.3899 78.2043 54.8485 9.5098 100.5456 13.2383 41.4124 27.6366 2.5081 5.9113 2.0274 1.9574 3.7114 14.9674 2.9213 0.8439 0.6737 0.0540 2.6359 1.6336 6.5962 1.2116 4.5630 4.6189 0.7665 1.8460 6.8989 2.8077 3.0732 16.0020 14.9676 0.2525 1.3034 61.0073 4.1290 18.8057 1.1433 20.9106 71.9429 41.0438 12.9526 6.8397 5.0148 76.1673 17.6218 32.0978 8.5611 64.3751 19.5685 12.0239 7.0423 18.9921 19.7195 2.8663 17.6228 6.7545 244.8443 108.6345 7.3530 46.2837 21.9995 119.4542 20.1858 78.9064 15.2471 32.6603 24.1281 25.7983 5.5668 4.4368 40.4693 29.1625 28.1319 25.5185 0.5743 3.9271 6.0982 8.5252 10.8950 22.5896 18.4590 3.9183 133.8596 56.9722 16 16 8 8 7 7 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 1 1 1 1 0.00 0.01 0.02 -0.01 -0.03 0.01 -0.01 -0.04 -0.02 0.01 0.03 -0.02 0.00 0.03 -0.02 -0.02 -0.02 -0.03 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