Gaussian 09 GINC-KIMIK2026 CBGUSER 000244902 EM64L-G09RevD.01 23-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 331.1113999999998 0 1 AuxInfo=1/0/N:16,13,19,20,11,21,22,14,15,7,8,9,17,10,12,18,6,23,1,2,5,4,3/E:(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:43ClClONN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14252.inp" -scrdir="/scratch/" chk=000244902.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244902 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 35 35 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 34.9688527 34.9688527 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 3 3 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 14 15 23 43 6 7 8 17 18 9 11 14 24 25 15 26 27 10 28 12 16 13 29 13 17 30 31 32 33 34 35 36 37 38 19 20 21 39 22 40 23 41 23 42 1.7922 1.7919 1.3769 0.9872 1.3988 1.4795 1.4792 1.3005 1.428 1.4172 1.419 1.5301 1.1184 1.1178 1.5304 1.1183 1.1178 1.3962 1.0854 1.4149 1.4968 1.3873 1.0849 1.4088 1.47 1.0963 1.1087 1.106 1.1085 1.1058 1.0981 1.0994 1.1003 1.1036 1.4111 1.41 1.3916 1.0891 1.3937 1.0914 1.4045 1.0878 1.4029 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 6 6 7 17 4 4 9 4 4 4 14 14 24 4 4 4 15 15 26 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 31 2 2 2 8 8 33 10 10 10 35 35 36 5 5 12 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 3 3 21 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 7 8 8 18 9 11 11 14 24 25 24 25 25 15 26 27 26 27 27 10 28 28 12 16 16 13 29 29 13 17 17 12 30 30 7 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 12 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 111.9754 121.6843 121.8153 116.4917 121.4797 120.6125 120.5889 118.7985 112.0117 109.6457 109.4926 109.3824 110.6667 105.429 111.8226 109.7637 109.5959 109.3925 110.6339 105.4334 120.8201 120.233 118.9424 120.2539 118.6937 121.0508 119.7923 121.015 119.1913 118.5231 121.3937 120.0832 121.8083 119.3944 118.7973 110.0039 107.344 107.2134 112.1524 111.4698 108.4482 109.9974 107.333 107.2018 112.096 111.4738 108.5319 112.8256 111.5226 111.1969 106.7163 106.6239 107.6439 120.0758 124.6707 115.2534 123.2129 116.4742 120.1592 120.2641 120.0722 119.6548 120.1765 119.4599 120.3636 118.4889 121.8015 119.7094 118.5336 120.435 121.0306 115.1098 122.52 122.3702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 17 17 4 4 11 11 4 4 9 9 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 28 28 9 9 16 16 9 9 9 12 12 12 6 6 29 29 10 10 17 17 10 10 13 13 5 5 20 20 5 5 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 18 18 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 21 22 9 11 9 11 14 24 25 14 24 25 15 26 27 15 26 27 12 38 19 20 10 28 10 28 13 29 13 29 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 12 16 12 16 13 17 13 17 35 36 37 35 36 37 12 30 12 30 11 30 11 30 5 38 5 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 3 22 3 22 3 21 3 21 179.0591 -0.8955 179.0942 -1.0442 0.2084 -179.93 -82.6158 39.0124 154.228 96.3264 -142.0455 -26.8299 -84.1079 37.4885 152.8339 96.9514 -141.4521 -26.1067 -178.5 1.6729 44.3749 -140.1339 179.7462 -1.0311 -0.1179 179.1048 -179.6762 -0.0951 0.1879 179.769 -79.5406 39.8489 161.6698 158.6802 -81.9303 39.8906 42.9503 162.3398 -75.8393 -79.7361 39.5987 161.4905 158.4537 -82.2114 39.6803 42.7313 162.0661 -76.0421 -0.3389 179.2073 -179.5715 -0.0252 0.7129 -179.3558 -178.8225 1.1088 -0.3313 119.7644 -120.0765 179.2112 -60.6931 59.466 0.2025 -179.7871 -179.3863 0.6241 -0.6513 179.3383 179.4164 -0.5939 -162.7566 17.0862 17.1736 -162.9836 175.8731 -3.0329 0.5413 -178.3648 -176.6585 3.3326 -1.021 178.9701 0.2086 -179.6109 179.1192 -0.7003 0.7272 -179.6135 -179.2639 0.3955 179.5404 -0.505 -0.6363 179.3184 179.9868 0.0355 0.3296 -179.6217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 258 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 13380 LenP2D= 40883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.57D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00362 0.00561 0.00643 0.00861 0.00919 0.01057 0.01284 0.01522 0.01692 0.01816 0.01850 0.01875 0.01952 0.01981 0.01988 0.01992 0.02037 0.02043 0.02048 0.02066 0.02089 0.02092 0.02100 0.02123 0.02133 0.02136 0.02497 0.02754 0.03211 0.04011 0.04690 0.05165 0.05396 0.05421 0.05538 0.05634 0.05699 0.07128 0.07212 0.09629 0.09677 0.13060 0.13475 0.14985 0.15594 0.15829 0.15992 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16041 0.16062 0.16132 0.16233 0.20929 0.21835 0.21950 0.21997 0.22278 0.22321 0.22384 0.22928 0.23274 0.23633 0.23804 0.24184 0.24726 0.24955 0.25000 0.25000 0.25028 0.25284 0.26737 0.27228 0.29396 0.29668 0.31711 0.31786 0.31870 0.31986 0.32716 0.32761 0.32911 0.33023 0.33044 0.33302 0.33603 0.33705 0.33773 0.33954 0.34100 0.34653 0.34911 0.34991 0.35060 0.35214 0.35320 0.35517 0.36109 0.37888 0.40202 0.40834 0.41261 0.41499 0.42907 0.43414 0.44210 0.44554 0.45093 0.45557 0.46167 0.47065 0.48342 0.48787 0.50002 0.50101 0.67449 RFO step: Lambda=-5.59682408D-08. 1 2 0.00063882 0.00000023 0.00000015 0.00000001 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 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 3.58146 3.58070 2.66020 1.86939 2.65589 2.77941 2.77830 2.49002 2.68034 2.70449 2.70985 2.90154 2.09553 2.08317 2.90191 2.09607 2.08336 2.66474 2.06785 2.70784 2.87667 2.64222 2.06644 2.69127 2.76920 2.06935 2.07710 2.08111 2.07691 2.08119 2.08482 2.09064 2.08989 2.09528 2.70073 2.68743 2.65748 2.07146 2.66085 2.06802 2.67307 2.06777 2.67783 2.07499 1.93233 2.11291 2.11639 2.05388 2.11898 2.12065 2.11887 2.04366 1.99929 1.92082 1.89584 1.88282 1.91193 1.84712 1.99928 1.92065 1.89655 1.88318 1.91251 1.84553 2.13990 2.09675 2.04652 2.08497 2.07230 2.12592 2.10359 2.11108 2.06850 2.06082 2.12795 2.09442 2.13340 2.10354 2.04623 1.93225 1.83341 1.83583 1.97096 1.94603 1.93736 1.93309 1.83295 1.83537 1.96974 1.94661 1.93810 1.93457 1.95159 1.94979 1.87703 1.87663 1.87047 2.13043 2.11808 2.03441 2.17239 2.04738 2.06235 2.11203 2.09211 2.07832 2.11467 2.05975 2.10871 2.09020 2.11933 2.07356 2.08790 2.09381 2.10143 2.03924 2.14526 2.09855 3.12285 -0.00080 3.12452 -0.01734 -0.01259 3.12873 -1.36384 0.76091 2.77565 1.77343 -2.38501 -0.37027 -1.37145 0.75362 2.76676 1.77448 -2.38364 -0.37050 -3.07262 0.09445 0.53240 -2.65998 -3.13639 -0.00027 0.00546 3.14158 -3.13973 -0.00221 0.00160 3.13912 -1.18122 0.86900 3.06452 2.95659 -1.27638 0.91914 0.95376 3.00399 -1.08368 -1.19647 0.85294 3.04895 2.94130 -1.29248 0.90354 0.93987 2.98928 -1.09789 -0.00798 3.13443 3.13894 -0.00184 0.00333 -3.13738 -3.13910 0.00337 -0.00756 2.08671 -2.10011 3.13487 -1.05405 1.04232 -0.00615 3.13887 3.13942 0.00125 0.00363 -3.14129 -3.13883 -0.00056 -3.09068 0.02658 0.05181 -3.11412 3.11554 0.01546 0.02514 -3.07494 -3.13425 0.01815 -0.04015 3.11225 0.00452 -3.12240 3.10492 -0.02200 0.02530 -3.12660 -3.12740 0.00388 3.13887 -0.02017 -0.01702 3.10713 3.12851 0.00546 -0.00273 -3.12578 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00005 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00009 -0.00015 0.00006 -0.00001 0.00129 0.00131 0.00126 0.00115 0.00117 0.00112 0.00003 0.00007 0.00008 0.00011 0.00006 0.00003 0.00012 0.00009 -0.00023 0.00011 -0.00030 0.00004 0.00019 0.00026 -0.00002 0.00005 -0.00015 -0.00017 0.00006 0.00004 0.00002 0.00001 -0.00004 -0.00006 -0.00010 -0.00001 -0.00008 0.00001 0.00000 -0.00006 0.00001 -0.00004 0.00004 0.00010 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00006 -0.00001 0.00005 -0.00003 0.00002 -0.00002 0.00006 0.00000 0.00000 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00010 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00010 -0.00011 0.00010 0.00001 0.00005 0.00013 -0.00008 -0.00004 -0.00002 0.00000 -0.00002 0.00003 -0.00003 0.00005 -0.00004 0.00010 -0.00005 0.00011 -0.00013 0.00002 0.00004 0.00004 -0.00008 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00003 -0.00002 0.00004 0.00007 -0.00003 -0.00001 -0.00005 0.00004 0.00007 0.00000 -0.00003 0.00003 0.00002 0.00015 -0.00009 -0.00004 0.00001 0.00006 -0.00007 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00014 0.00021 -0.00024 -0.00020 -0.00008 -0.00003 0.00007 0.00009 0.00014 -0.00009 -0.00007 -0.00002 -0.00026 -0.00007 -0.00002 -0.00010 0.00009 0.00014 0.00074 -0.00022 -0.00046 -0.00028 0.00005 0.00003 0.00001 -0.00001 -0.00009 -0.00010 -0.00005 -0.00006 0.00016 0.00015 0.00021 0.00015 0.00014 0.00020 0.00009 0.00008 0.00014 0.00013 0.00007 0.00018 -0.00005 -0.00011 0.00000 -0.00006 -0.00012 -0.00001 0.00006 -0.00009 0.00008 -0.00007 -0.00010 -0.00015 0.00006 0.00001 0.00099 0.00101 0.00095 0.00084 0.00085 0.00080 0.00001 0.00008 0.00002 0.00009 0.00006 -0.00001 0.00012 0.00005 -0.00055 0.00037 -0.00060 0.00031 0.00019 0.00024 0.00001 0.00006 -0.00016 -0.00015 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00006 -0.00005 0.00000 -0.00007 -0.00002 0.00000 -0.00006 0.00003 -0.00003 0.00001 0.00008 -0.00004 0.00003 3.58145 3.58071 2.66022 1.86940 2.65591 2.77935 2.77829 2.49007 2.68031 2.70452 2.70983 2.90160 2.09554 2.08317 2.90196 2.09607 2.08335 2.66473 2.06784 2.70782 2.87668 2.64219 2.06645 2.69129 2.76910 2.06935 2.07710 2.08109 2.07691 2.08117 2.08480 2.09062 2.08988 2.09528 2.70077 2.68743 2.65744 2.07144 2.66081 2.06802 2.67304 2.06778 2.67782 2.07499 1.93223 2.11280 2.11648 2.05390 2.11903 2.12078 2.11879 2.04362 1.99927 1.92082 1.89582 1.88285 1.91190 1.84718 1.99923 1.92075 1.89650 1.88329 1.91238 1.84554 2.13994 2.09679 2.04644 2.08494 2.07231 2.12594 2.10362 2.11107 2.06850 2.06082 2.12793 2.09443 2.13340 2.10357 2.04621 1.93222 1.83343 1.83580 1.97095 1.94603 1.93742 1.93303 1.83295 1.83534 1.96972 1.94665 1.93817 1.93454 1.95158 1.94974 1.87707 1.87670 1.87047 2.13040 2.11811 2.03443 2.17253 2.04729 2.06230 2.11204 2.09217 2.07825 2.11470 2.05971 2.10872 2.09021 2.11933 2.07356 2.08790 2.09381 2.10143 2.03926 2.14525 2.09854 3.12299 -0.00059 3.12428 -0.01754 -0.01267 3.12870 -1.36377 0.76099 2.77579 1.77334 -2.38508 -0.37029 -1.37170 0.75355 2.76674 1.77438 -2.38355 -0.37037 -3.07188 0.09424 0.53194 -2.66026 -3.13634 -0.00024 0.00547 3.14157 -3.13982 -0.00231 0.00156 3.13907 -1.18106 0.86915 3.06473 2.95674 -1.27624 0.91935 0.95385 3.00407 -1.08354 -1.19634 0.85301 3.04914 2.94125 -1.29259 0.90354 0.93981 2.98916 -1.09790 -0.00792 3.13434 3.13902 -0.00191 0.00324 -3.13753 -3.13904 0.00337 -0.00657 2.08771 -2.09915 3.13571 -1.05320 1.04312 -0.00614 3.13895 3.13943 0.00134 0.00369 -3.14129 -3.13871 -0.00051 -3.09123 0.02695 0.05120 -3.11380 3.11573 0.01570 0.02515 -3.07488 -3.13441 0.01800 -0.04014 3.11227 0.00453 -3.12241 3.10488 -0.02206 0.02524 -3.12661 -3.12747 0.00387 3.13887 -0.02022 -0.01699 3.10710 3.12852 0.00554 -0.00277 -3.12575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.002720 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.672532e-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 R44 1 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 14 15 23 43 6 7 8 17 18 9 11 14 24 25 15 26 27 10 28 12 16 13 29 13 17 30 31 32 33 34 35 36 37 38 19 20 21 39 22 40 23 41 23 42 1.8952 1.8948 1.4077 0.9892 1.4054 1.4708 1.4702 1.3177 1.4184 1.4312 1.434 1.5354 1.1089 1.1024 1.5356 1.1092 1.1025 1.4101 1.0943 1.4329 1.5223 1.3982 1.0935 1.4242 1.4654 1.0951 1.0992 1.1013 1.0991 1.1013 1.1032 1.1063 1.1059 1.1088 1.4292 1.4221 1.4063 1.0962 1.4081 1.0944 1.4145 1.0942 1.417 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 6 6 7 17 4 4 9 4 4 4 14 14 24 4 4 4 15 15 26 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 31 2 2 2 8 8 33 10 10 10 35 35 36 5 5 12 5 5 19 18 18 21 18 18 22 19 19 23 20 20 23 3 3 21 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 43 7 8 8 18 9 11 11 14 24 25 24 25 25 15 26 27 26 27 27 10 28 28 12 16 16 13 29 29 13 17 17 12 30 30 7 31 32 31 32 32 8 33 34 33 34 34 35 36 37 36 37 37 12 38 38 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 110.7144 121.0608 121.26 117.6788 121.4084 121.5044 121.4025 117.0931 114.5511 110.0551 108.6234 107.8778 109.5457 105.8324 114.5501 110.0454 108.6644 107.8981 109.5785 105.7409 122.6071 120.1351 117.2571 119.4599 118.734 121.8061 120.5269 120.9562 118.5165 118.076 121.9223 120.0016 122.235 120.5242 117.2405 110.7098 105.0469 105.1854 112.928 111.499 111.0028 110.7579 105.0202 105.1587 112.8581 111.5327 111.0449 110.8428 111.818 111.7149 107.5459 107.523 107.1702 122.0647 121.357 116.5632 124.4685 117.3063 118.1638 121.0103 119.8688 119.0789 121.1619 118.0151 120.82 119.7594 121.4289 118.8065 119.6276 119.9666 120.4031 116.8399 122.9143 120.2378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 18 18 17 17 4 4 11 11 4 4 9 9 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 6 6 28 28 9 9 16 16 9 9 9 12 12 12 6 6 29 29 10 10 17 17 10 10 13 13 5 5 20 20 5 5 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 23 23 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 17 17 18 18 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 21 22 9 11 9 11 14 24 25 14 24 25 15 26 27 15 26 27 12 38 19 20 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178.0256 179.2505 0.3127 -0.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.1113999999998 AuxInfo=1/0/N:16,13,19,20,11,21,22,14,15,7,8,9,17,10,12,18,6,23,1,2,5,4,3/E:(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:43ClClONN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.946319 0.000000 14.288029 14.592385 0.000000 3.340133 3.339119 12.001434 0.000000 8.798407 9.211604 5.573209 6.443931 0.000000 4.395221 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74381 1.22407 0.97363 1.01223 1.08072 0.92075 1.79050 1.80196 1.79624 0.22828 0.22743 0.22788 0.76827 0.91241 0.84033 0.69638 0.95397 0.81540 0.74381 1.22407 0.97364 1.01222 1.08087 0.92074 1.79394 1.80269 1.79206 0.22808 0.22739 0.22812 0.81114 0.92163 0.78830 0.77339 0.96854 0.72221 1.13226 0.85948 0.94620 0.88994 1.02203 1.13471 1.31619 0.25807 0.34106 0.52919 1.15910 0.83117 0.80628 0.73019 0.93981 1.14544 1.00597 0.02696 0.35699 0.15238 1.15968 0.83035 0.87567 0.77060 0.95361 1.02961 0.95717 -0.00811 0.24510 0.27614 1.17440 0.81402 0.76977 0.28779 0.83525 0.83230 0.91106 -0.10675 0.09256 -0.12176 1.17432 0.81424 0.73100 0.63643 0.94194 0.84731 0.84284 0.26045 0.04671 0.13485 1.17432 0.81424 0.73094 0.63674 0.89377 0.86553 0.87303 0.19987 0.06802 0.17399 1.17425 0.81394 0.74220 0.54492 0.92728 0.85113 0.88539 0.17896 0.27594 0.23251 1.17438 0.81380 0.75694 0.38808 0.93118 0.79042 0.86889 -0.12609 0.10433 -0.07454 1.17426 0.81404 0.74363 0.53171 0.92546 0.84719 0.88869 0.05669 0.24805 0.17041 1.17426 0.81385 0.74738 0.45301 0.90387 0.84691 0.89104 -0.11084 0.09885 -0.09558 1.17438 0.81389 0.75330 0.57122 0.94079 0.78560 0.88991 0.11391 0.19599 0.16949 1.17437 0.81413 0.73324 0.75844 0.83101 0.90946 0.89010 0.14698 0.12571 0.20473 1.17437 0.81413 0.73321 0.75815 0.87256 0.92008 0.83791 0.19165 0.13119 0.15476 1.17415 0.81426 0.72297 0.73364 0.93649 0.91746 0.89796 0.25731 0.21210 0.18473 1.17441 0.81393 0.76617 0.55168 0.92175 0.83663 0.82755 0.05487 0.20909 0.24533 1.17435 0.81408 0.76338 0.36769 0.84631 0.93343 0.81465 -0.06776 -0.11442 0.20967 1.17435 0.81406 0.75268 0.51605 0.92949 0.92857 0.77422 0.04444 0.13338 0.25705 1.17437 0.81404 0.75448 0.53540 0.92218 0.93782 0.76090 0.05062 0.16824 0.23260 1.17431 0.81410 0.74920 0.53307 0.92835 0.92461 0.79132 0.06861 0.12841 0.24740 1.17429 0.81414 0.74517 0.51433 0.92990 0.91306 0.81339 0.11206 0.09425 0.28079 1.17443 0.81404 0.77849 0.29256 0.76263 0.96979 0.81640 -0.01395 -0.08451 0.19516 0.50896 0.25898 0.50277 0.21563 0.50931 0.26012 0.50269 0.21374 0.52277 0.24492 0.52212 0.24802 0.51148 0.21870 0.50608 0.20232 0.50925 0.22571 0.50631 0.20290 0.50949 0.22682 0.51492 0.25207 0.51148 0.25977 0.50985 0.24764 0.51824 0.25770 0.51804 0.23436 0.51446 0.23120 0.51373 0.23139 0.51841 0.25424 0.48559 0.16213 0.3301 -0.3019 1.2362 1.3146 -154.0839 -145.1539 -145.0935 13.8161 0.7683 10.4493 -5.9735 2.9565 3.0170 13.8161 0.7683 10.4493 -525.2982 26.8926 -2.2471 -176.8766 -103.6735 24.7358 -58.3001 7.0648 -0.8078 38.8852 -19586.4812 -1978.8076 -847.4109 1113.0667 326.3340 22.9648 -153.1000 124.0794 -162.5536 -3500.0649 -3350.6138 -461.6673 125.2565 64.7621 -39.3576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.1113999999998 AuxInfo=1/0/N:16,13,19,20,11,21,22,14,15,7,8,9,17,10,12,18,6,23,1,2,5,4,3/E:(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:43ClClONN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461591 0.000000 14.264623 14.397472 0.000000 3.326437 3.337120 12.171212 0.000000 8.698689 8.999402 5.668260 6.532423 0.000000 4.283432 4.305215 10.777332 1.405435 5.155089 0.000000 2.829766 3.570568 12.845459 1.470800 7.189369 2.504305 0.000000 3.558930 2.830380 13.128744 1.470213 7.585784 2.506244 2.516685 0.000000 5.243639 4.834791 10.283888 2.474999 4.890985 1.431156 3.825080 2.916502 0.000000 6.400193 6.076574 8.938498 3.775179 3.739035 2.492321 4.996544 4.326145 1.410122 0.000000 4.811187 5.270252 9.935345 2.476243 4.278001 1.433989 2.911766 3.828063 2.444154 2.845523 0.000000 6.760293 6.790237 7.930063 4.291819 2.435932 2.886395 5.208704 5.205383 2.455454 1.432929 2.471326 0.000000 6.033085 6.406393 8.538696 3.748775 2.880036 2.459300 4.309948 4.965383 2.796869 2.449983 1.398203 1.424160 0.000000 1.895228 4.995434 13.037020 2.529323 7.435524 3.277191 1.535429 3.488727 4.567513 5.608097 3.380733 5.664843 4.668454 0.000000 4.987489 1.894826 13.422994 2.528985 8.043766 3.283522 3.489379 1.535625 3.392447 4.686753 4.575912 5.668526 5.582982 4.764167 0.000000 7.529713 6.926827 8.800867 4.996471 4.327083 3.865238 6.336176 5.207316 2.523819 1.522270 4.367129 2.582612 3.865972 6.966741 5.358461 0.000000 8.117192 8.157731 6.488856 5.756824 1.317662 4.351402 6.632327 6.643795 3.811327 2.534030 3.799557 1.465398 2.502536 7.010191 7.035801 3.010509 0.000000 10.082864 10.311457 4.251133 7.933027 1.418374 6.546437 8.604772 8.945363 6.175824 4.920341 5.693029 3.747403 4.294876 8.836105 9.340608 5.197812 2.386620 0.000000 11.054910 10.771924 3.699612 8.664060 2.519675 7.265548 9.475527 9.536192 6.677287 5.329634 6.595116 4.408432 5.224754 9.860510 9.748632 5.249807 2.976652 1.429163 0.000000 10.680841 11.368282 3.751069 8.833336 2.425883 7.487129 9.349658 9.943432 7.277713 6.097960 6.478178 4.835377 5.115410 9.399903 10.460965 6.475919 3.603323 1.422126 2.446131 0.000000 12.405624 12.149967 2.404299 10.067487 3.791869 8.668290 10.859363 10.937949 8.069080 6.707155 7.967722 5.805391 6.585967 11.207978 11.134873 6.516205 4.360860 2.467992 1.406277 2.825485 0.000000 12.071540 12.687592 2.481445 10.215571 3.731633 8.856770 10.752086 11.296545 8.573986 7.333647 7.873501 6.137406 6.501771 10.804967 11.767483 7.539469 4.811597 2.465245 2.826264 1.408060 2.455145 0.000000 12.870148 13.044577 1.407718 10.771082 4.261089 9.379430 11.439976 11.746484 8.919676 7.592928 8.529448 6.542845 7.132484 11.635930 12.071835 7.553707 5.113083 2.844690 2.439924 2.442014 1.414526 1.417045 0.000000 3.796962 3.809685 12.411369 2.124039 6.830287 2.711986 1.108909 3.342729 4.100723 5.092095 2.666235 5.063564 3.996960 2.152349 4.016528 6.515346 6.413187 8.220884 9.109058 8.926550 10.469539 10.315032 11.017319 0.000000 2.952711 2.963820 13.864533 2.100955 8.216595 3.373668 1.102364 2.555280 4.559188 5.829476 3.947970 6.173313 5.340224 2.169169 3.298071 7.076771 7.613256 9.627771 10.445618 10.408684 11.836350 11.806757 12.461594 1.764058 0.000000 3.791200 3.796278 12.892743 2.123620 7.461577 2.712619 3.342567 1.109192 2.670102 4.001945 4.103458 5.053588 5.054391 4.015283 2.152994 4.669126 6.427059 8.776128 9.320593 9.794679 10.702776 11.118365 11.528214 4.202236 3.540498 0.000000 2.956949 2.947201 14.097106 2.101045 8.504994 3.374046 2.555859 1.102467 3.950770 5.355663 4.559372 6.168901 5.799489 3.297578 2.169840 6.248385 7.619432 9.886167 10.544146 10.818369 11.946604 12.190605 12.706013 3.541299 2.243441 1.763300 0.000000 5.343729 4.576748 11.064069 2.726610 5.842507 2.195008 4.192513 2.569338 1.094260 2.144580 3.446394 3.431282 3.890817 5.001329 2.865839 2.667781 4.675526 7.061856 7.436519 8.214020 8.803033 9.470165 9.729451 4.650849 4.722145 2.071788 3.609853 0.000000 4.571798 5.378868 10.466627 2.741302 4.896392 2.205739 2.578924 4.206846 3.450465 3.938517 1.093512 3.445463 2.147235 2.867653 5.018093 5.460398 4.649679 6.282972 7.293169 6.901449 8.624823 8.298855 9.069853 2.079867 3.619871 4.664210 4.735067 4.375800 0.000000 6.663414 7.239455 7.994750 4.642416 2.510370 3.455892 4.958373 5.947552 3.891679 3.430332 2.170121 2.157558 1.095055 5.162608 6.576002 4.735624 2.674500 3.846385 4.952107 4.442512 6.228672 5.834314 6.600972 4.484278 6.004293 6.092164 6.718743 4.985411 2.476502 0.000000 2.425209 5.720151 12.147038 2.774037 6.611715 3.047111 2.209213 3.901078 4.263181 5.099104 2.877114 4.998147 3.988826 1.099153 5.235205 6.476957 6.257539 7.988026 9.073102 8.481767 10.392476 9.879197 10.753821 2.612888 3.102839 4.211073 3.936052 4.850489 2.425541 4.413151 0.000000 2.428606 5.489349 13.605886 3.475119 8.079771 4.225198 2.193114 4.418104 5.578119 6.572323 4.113166 6.494081 5.361942 1.101274 5.577158 7.976821 7.787931 9.458460 10.544306 9.919730 11.865052 11.314055 12.215821 2.459244 2.541398 5.042808 4.104324 6.050885 3.362519 5.689314 1.813461 0.000000 5.706292 2.424396 12.565839 2.766724 7.327014 3.049975 3.891746 2.208454 2.892785 4.009995 4.267161 5.003015 5.070483 5.227410 1.099056 4.608190 6.289114 8.566911 8.875048 9.751147 10.244320 11.016856 11.237286 4.199832 3.926535 2.618817 3.101992 2.433989 4.857898 6.068445 5.534931 6.069092 0.000000 5.485921 2.427888 14.169298 3.474512 8.890696 4.226091 4.422864 2.193742 4.115994 5.361964 5.582253 6.485577 6.537977 5.580870 1.101318 5.792912 7.807833 10.151672 10.481203 11.311395 11.850099 12.593833 12.837965 5.047703 4.112436 2.454994 2.547912 3.352598 6.066033 7.564434 6.079444 6.400138 1.813875 0.000000 7.390723 6.555555 9.837866 4.921895 5.412289 4.031913 6.354352 4.815075 2.600855 2.174750 4.847965 3.490858 4.624560 7.051942 4.853553 1.103239 4.096314 6.300526 6.311076 7.574454 7.547288 8.631882 8.616903 6.674691 6.964692 4.161316 5.826529 2.271768 5.924938 5.589766 6.687849 8.104859 4.168259 5.104153 0.000000 8.447259 7.282289 8.321900 5.687455 4.271023 4.529230 6.991431 5.925978 3.264341 2.189311 4.899980 2.920765 4.251471 7.746507 5.848461 1.106319 3.008277 4.956953 4.749688 6.328278 5.965026 7.287386 7.129056 7.038510 7.707087 5.502617 7.006151 3.437443 5.971667 5.006528 7.284284 8.713167 4.955540 6.288023 1.782410 0.000000 7.880905 7.887305 8.366090 5.686774 4.238695 4.527706 6.982875 5.933594 3.267447 2.187722 4.894540 2.914623 4.245505 7.413550 6.262665 1.105921 3.000578 4.958399 5.018862 6.144537 6.197741 7.137544 7.156954 7.204898 7.786716 5.280458 6.914064 3.444863 5.965601 4.999364 6.801635 8.428669 5.599951 6.661004 1.781828 1.780277 0.000000 8.768037 8.592843 6.288587 6.348743 2.118045 4.963950 7.376307 7.045239 4.131044 2.728320 4.665232 2.197710 3.478039 7.812133 7.329202 2.590585 1.108772 2.648897 2.734193 3.968117 4.048493 4.966354 4.995035 7.244012 8.309042 6.703635 8.062844 4.801395 5.601028 3.771652 7.087708 8.658776 6.524500 7.986114 3.683729 2.393248 2.406422 0.000000 10.852413 10.146581 4.565893 8.257941 2.786457 6.878039 9.176929 9.014894 6.154617 4.801790 6.381759 4.097895 5.086914 9.705001 9.091865 4.555004 2.779641 2.191913 1.096169 3.443347 2.162776 3.921733 3.428197 8.845357 10.089662 8.789603 10.062311 6.821191 7.174814 5.016990 8.996928 10.447187 8.164920 9.771216 5.565179 3.896529 4.451096 2.291695 0.000000 10.129747 11.219098 4.655630 8.539292 2.603575 7.255857 8.916356 9.732421 7.229599 6.182617 6.135738 4.845290 4.855068 8.824967 10.374403 6.768960 3.846840 2.163805 3.430761 1.094351 3.919592 2.181556 3.441013 8.484535 9.994383 9.625983 10.533589 8.220108 6.423758 4.055614 7.872933 9.269424 9.752817 11.266219 7.847566 6.771382 6.453172 4.434322 4.339243 0.000000 13.197412 12.630008 2.594513 10.729634 4.699117 9.338652 11.594548 11.511889 8.633557 7.257936 8.740464 6.501326 7.386640 12.031348 11.595638 6.883870 5.085336 3.467010 2.186246 3.919167 1.094215 3.437355 2.165597 11.216364 12.535121 11.253952 12.552002 9.283241 9.449324 7.114943 11.253767 12.722251 10.656013 12.254595 7.848922 6.206992 6.588145 4.602645 2.509801 5.013228 0.000000 12.615303 13.516526 2.747716 10.955410 4.600939 9.627962 11.397821 12.089194 9.436728 8.243035 8.570910 7.003670 7.237331 11.340494 12.634563 8.516974 5.745336 3.456851 3.924292 2.175514 3.451727 1.098038 2.188286 10.943610 12.467252 11.924562 12.939862 10.360837 8.901488 6.482258 10.383525 11.781845 11.925032 13.484519 9.607521 8.323973 8.079585 5.971338 5.019656 2.517236 4.343392 0.000000 14.579394 14.974293 0.989237 12.640707 6.109112 11.260350 13.236429 13.658041 10.852639 9.536617 10.339480 8.454944 8.952070 13.335134 14.029164 9.492351 7.042952 4.722045 4.421374 3.937590 3.244469 2.541400 1.986300 12.785415 14.276662 13.436233 14.592668 11.675383 10.797756 8.323293 12.413133 13.851872 13.208527 14.806799 10.547103 9.084047 9.027553 6.944762 5.372617 4.675623 3.565972 2.385464 0.000000 0.4636431 0.0647710 0.0604820 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= 257 259 260 260 260 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 86446 LenC2= 13338 LenP2D= 40638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 260 261 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1801.05510889432 -1801.16257104138 -0.107462147068 -1801.34020416071 -0.177633119330 -1801.30556660344 0.034637557276 -1801.38160204712 -0.076035443687 -1801.38894952580 -0.007347478675 -1801.38924299263 -0.000293466833 -1801.38937909211 -0.000136099480 -1801.38938581972 -0.000006727612 -1801.38948865006 -0.000102830332 -1801.38948892498 -0.000000274923 -1801.38948896211 -0.000000037129 -1801.38948941260 -0.000000450496 -1801.38948944925 -0.000000036649 -1801.38948945224 -0.000000002984 -1801.38948945242 -0.000000000182 -1801.38948945246 -0.000000000037 -1801.38948945247 -0.000000000012 -1801.38948945 18 1.795200666598e+03 -8.226879675040e+03 2.635583263274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29865963e-01 -1.18783270e-01 4.86350353e-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 17 17 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 0.027918072 -0.011961005 0.022596279 0.024172706 0.007458098 -0.028129840 -0.025979749 0.000539796 -0.000410445 0.016616720 -0.001849565 -0.001469736 -0.015475223 -0.007495537 -0.001065964 0.015272945 -0.000920827 -0.001433874 -0.005575346 0.008651718 -0.006102080 -0.005523607 -0.007337533 0.006530260 0.000098514 -0.001828166 -0.002316431 0.002729564 0.004384208 0.003442376 0.000309784 -0.001312406 -0.001381435 -0.010974791 0.001785941 -0.000511678 -0.005300566 -0.006477918 -0.009588963 -0.025843741 -0.001806045 -0.022074512 -0.019903387 0.005525438 0.027014022 -0.004242656 0.004763761 0.010003714 0.017160208 0.004375705 0.000970760 0.019885290 -0.004280668 -0.003934798 0.004824259 0.005529895 0.001741995 0.003537493 -0.005528834 -0.001605384 -0.000345997 0.000520156 0.000414017 0.000852888 0.000643941 0.000922006 -0.000476025 0.004427077 0.000671153 0.003658807 -0.001365693 0.006007482 -0.008291813 -0.004105815 0.003123007 0.002586170 0.000682300 -0.006503841 -0.007973077 0.005471280 -0.001387740 0.001338865 0.003015124 0.003769108 0.001158106 -0.002975788 -0.003951871 -0.001469498 0.001258658 0.001985075 0.003270634 0.003894211 -0.002861999 0.000731540 0.001687480 0.001169479 0.002941976 -0.004378163 0.002175103 0.000226033 -0.001616123 -0.001153777 0.004364888 0.000412021 0.000301620 -0.003659812 0.003484105 0.000017575 -0.003624013 -0.000983880 0.002055970 -0.006441197 -0.000446450 0.002419549 0.003286183 0.003338140 -0.000949528 0.002751505 -0.000228234 -0.000607082 -0.003063307 0.002381246 -0.000342154 -0.004902286 -0.006545347 0.000385041 -0.000627057 -0.000786303 0.000067538 0.028129840 0.008323184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1801.40684716299 -1801.40686000518 -0.000012842196 -1801.40685966457 0.000000340618 -1801.40686008434 -0.000000419777 -1801.40686010298 -0.000000018636 -1801.40686010917 -0.000000006188 -1801.40686010929 -0.000000000125 -1801.40686010932 -0.000000000026 -1801.40686011 8 1.794346709693e+03 -8.191993548048e+03 2.618612793199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.694809 -100.694227 -18.791925 -14.039005 -13.987045 -9.967428 -9.966566 -9.965842 -9.959043 -9.957913 -9.957421 -9.933637 -9.929714 -9.923330 -9.908817 -9.905880 -9.904885 -9.904610 -9.904353 -9.903667 -9.903428 -9.902616 -9.898658 -9.173487 -9.172905 -6.999121 -6.998528 -6.985815 -6.985403 -6.985240 -6.984828 -0.968651 -0.888056 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0.269567 0.274326 0.283623 0.285499 0.295382 0.297691 0.304554 0.310282 0.313369 0.315596 0.327174 0.330993 0.331795 0.334038 0.338907 0.347773 0.355692 0.361982 0.365037 0.367185 0.373410 0.377854 0.383940 0.386202 0.390222 0.397949 0.401186 0.405018 0.413519 0.416309 0.424766 0.425422 0.429078 0.433500 0.441268 0.444509 0.453772 0.462743 0.467473 0.476108 0.488472 0.496457 0.504313 0.506155 0.515898 0.523864 0.545501 0.555203 0.579055 0.586914 0.592598 0.599430 0.616331 0.620170 0.627321 0.638731 0.643241 0.647548 0.666227 0.675270 0.693576 0.698495 0.702354 0.707919 0.717622 0.729279 0.733713 0.740451 0.755045 0.770623 0.790112 0.793161 0.834303 0.853266 0.863653 0.880682 0.889506 0.893424 0.903288 0.911018 0.918856 0.939599 0.952621 0.963397 0.969384 0.975193 1.002596 1.014880 1.024335 1.046327 1.055502 1.067063 1.073041 1.080968 1.090141 1.101747 1.107125 1.121404 1.126164 1.134572 1.138767 1.162507 1.166097 1.178782 1.187593 1.202065 1.220692 1.248122 1.303404 1.316936 1.372940 1.380418 1.429309 1.451678 1.483512 1.540525 1.556808 1.728374 5.898913 5.899443 5.906205 5.915041 5.933058 5.934338 8.628163 8.683451 22.277746 22.342209 22.467695 22.477421 22.528891 22.555346 22.573833 22.577139 22.596186 22.613628 22.626136 22.628627 22.636166 22.693315 22.704749 22.760466 22.772075 22.811572 31.546276 31.582216 41.519597 217.498401 217.559734 137.017142 137.017143 29.116997 22.046906 22.045567 15.957757 15.957745 15.957444 15.956920 15.958008 15.958020 15.953872 15.956035 15.955273 15.954951 15.954980 15.953960 15.953305 15.953146 15.954681 15.954854 15.953862 15.955666 21.398303 21.398301 20.479894 20.479904 20.497092 20.497764 20.497082 20.497757 2.583463 1.792467 1.885312 1.703965 2.236905 2.130100 1.771757 1.721135 1.965381 1.710713 1.612275 1.873017 1.901257 1.537517 1.629458 1.745960 1.589708 1.575442 1.438780 1.606843 1.522766 1.367489 1.257412 1.223280 1.365026 1.274054 1.226653 1.199239 1.436441 1.290367 1.298445 1.485666 1.406330 1.249932 0.969822 1.208725 1.333782 1.403006 1.429241 1.629711 1.314928 1.296388 1.645257 1.258373 1.461692 1.625482 1.433076 1.617429 1.454999 1.756506 1.427112 2.321046 2.178186 2.306491 2.314833 1.632763 1.134503 1.167840 1.689510 1.708260 1.649505 1.611986 1.928241 1.384212 2.373761 1.857758 1.691391 1.723366 1.477390 1.590865 1.329310 1.289216 1.217351 1.227118 1.349238 1.130085 1.243115 1.282922 1.724995 1.726181 1.525860 1.248893 1.182306 1.552152 1.435498 1.292772 1.452390 1.121607 1.184676 1.345086 1.386563 1.369728 1.572834 1.371310 1.320836 1.309053 1.254401 1.452481 1.487733 1.355717 1.305338 1.283974 1.399874 1.602776 1.927110 1.428247 1.481782 1.387466 1.485813 1.495445 1.419818 1.953160 1.342036 1.751570 1.343990 1.541178 1.777252 1.754761 1.554623 1.591233 1.568894 1.978005 2.001647 1.827501 1.805789 1.821575 2.278577 1.615750 1.815317 1.875643 1.636837 2.069334 2.091283 1.617607 1.713437 1.614893 1.889703 1.923504 2.160085 2.209575 2.385916 2.200749 1.775068 1.828244 2.208735 2.174846 1.731634 1.950148 2.184558 1.873086 1.875314 2.498666 2.368156 1.751502 2.098741 2.806453 2.791905 2.567797 3.115235 2.819567 2.931210 2.450955 2.928019 2.042353 2.464857 2.622610 2.890521 2.702101 2.892668 2.404187 2.295073 2.569401 2.683610 2.633383 3.201275 2.594347 2.600506 2.357613 2.478109 2.991573 3.018226 2.976748 2.896149 2.918667 2.992935 2.843248 2.916690 2.910812 2.950557 2.971894 2.948476 2.887197 2.893196 2.887172 2.998062 3.045915 2.774321 2.983482 2.593207 2.819670 2.829766 2.668894 2.672474 2.835558 2.719553 2.878911 2.869205 2.788299 2.562475 2.813656 2.653525 2.892890 2.733105 2.720245 2.892358 2.689739 2.825507 2.867060 2.848890 2.903786 2.961874 3.997296 4.190766 5.052322 16.521417 16.521479 16.552138 16.563746 16.533926 16.521923 34.749499 34.773342 57.410304 57.410677 57.408617 57.407351 57.408792 57.411745 57.407503 57.379746 57.403822 57.384942 57.392148 57.404961 57.392890 57.396473 57.394824 57.400678 57.382344 57.385775 80.070299 80.066939 105.845454 561.679319 561.746444 1.794346709693D+03 PT4162.100S 2018-01-23T20:35:26.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl 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 -0.014273 -0.012832 -0.429130 -0.154305 -0.089832 0.511361 -0.430108 -0.430434 -0.626531 0.372614 -0.400118 0.277256 -0.408477 -0.588165 -0.588022 -0.851071 -0.401429 0.258620 -0.324300 -0.350659 -0.359390 -0.391387 0.294967 0.232052 0.281595 0.230575 0.283571 0.232307 0.229862 0.269811 0.291606 0.265041 0.290787 0.263685 0.233011 0.228749 0.242510 0.224052 0.247592 0.254334 0.254881 0.227342 0.352284 0.00000 -9.96743 -9.96657 -9.96584 -9.95904 -9.95791 -9.95742 -9.93364 -9.92971 -9.92333 -9.90882 -9.90588 -9.90489 -9.90461 -9.90435 -9.90367 -9.90343 -9.90262 -9.89866 -9.17349 -9.17291 -6.99912 -6.99853 -6.98581 -6.98540 -6.98524 -6.98483 -0.96865 -0.88806 -0.84443 -0.78415 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22404 0.97392 1.01241 1.08121 0.92726 1.79445 1.80165 1.79134 0.22846 0.22776 0.22863 0.81242 0.90483 0.77351 0.81691 0.97206 0.75059 0.74383 1.22404 0.97392 1.01241 1.08132 0.92726 1.79815 1.80214 1.78715 0.22818 0.22774 0.22893 0.85934 0.91088 0.72055 0.89086 0.98114 0.66607 1.13231 0.85944 0.94872 0.89946 1.00644 1.14975 1.29665 0.26739 0.36040 0.51308 1.15908 0.83119 0.80696 0.72422 0.94030 1.11342 1.04132 0.02829 0.31786 0.17246 1.15967 0.83037 0.87516 0.76106 0.94734 0.98438 1.00682 -0.01070 0.25777 0.27089 1.17442 0.81405 0.76773 0.31372 0.83191 0.84341 0.88929 -0.10588 0.05590 -0.06864 1.17430 0.81426 0.73419 0.62212 0.94540 0.84384 0.85601 0.23865 0.04434 0.14434 1.17430 0.81426 0.73409 0.62223 0.90004 0.85772 0.88760 0.18943 0.05839 0.18053 1.17429 0.81397 0.74157 0.55830 0.91928 0.85484 0.87096 0.16331 0.27148 0.23021 1.17442 0.81382 0.75479 0.42701 0.92073 0.79938 0.84421 -0.11522 0.06918 -0.03529 1.17429 0.81406 0.74307 0.54626 0.91905 0.85048 0.87392 0.04430 0.23165 0.17825 1.17430 0.81387 0.74697 0.47244 0.90054 0.84762 0.87787 -0.11258 0.05263 -0.08786 1.17439 0.81391 0.75293 0.58408 0.93609 0.80325 0.86575 0.11845 0.19935 0.18029 1.17448 0.81408 0.73568 0.77219 0.86133 0.90857 0.81003 0.19994 0.12251 0.15735 1.17448 0.81409 0.73556 0.77256 0.91418 0.91608 0.74986 0.23241 0.12626 0.12183 1.17418 0.81428 0.72196 0.74225 0.93280 0.90760 0.89240 0.25528 0.20824 0.18909 1.17442 0.81393 0.76389 0.56764 0.92052 0.80138 0.85674 0.04407 0.21863 0.24551 1.17437 0.81410 0.76336 0.37245 0.84870 0.91475 0.81964 -0.05509 -0.06852 0.17250 1.17438 0.81408 0.75216 0.52861 0.92056 0.91680 0.77638 0.05215 0.13271 0.24819 1.17441 0.81404 0.75491 0.54882 0.91456 0.91691 0.77354 0.04403 0.18635 0.22418 1.17434 0.81411 0.74896 0.54511 0.91923 0.90994 0.79889 0.06181 0.13549 0.23947 1.17433 0.81417 0.74488 0.52755 0.92169 0.89520 0.81753 0.10731 0.09989 0.26016 1.17447 0.81406 0.77575 0.32179 0.75334 0.94413 0.82659 -0.01154 -0.04391 0.17000 0.51069 0.24984 0.51029 0.21572 0.51075 0.25092 0.51015 0.21374 0.51973 0.25724 0.51891 0.25728 0.51097 0.21417 0.50988 0.19698 0.50939 0.22614 0.51013 0.19659 0.50945 0.22705 0.51279 0.25890 0.50806 0.26037 0.50770 0.25447 0.51739 0.26251 0.51555 0.24722 0.51301 0.23532 0.51137 0.24047 0.51336 0.26784 0.48519 0.16192 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 Cl Cl 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 -0.065273 -0.063902 -0.433653 -0.135099 -0.082767 0.484093 -0.417445 -0.418572 -0.598210 0.346970 -0.375341 0.314215 -0.428482 -0.556154 -0.557314 -0.838067 -0.406749 0.243730 -0.316024 -0.351746 -0.347369 -0.362709 0.275329 0.239465 0.273990 0.238325 0.276111 0.223023 0.223807 0.274863 0.293143 0.264470 0.293282 0.263495 0.228309 0.231571 0.237828 0.220102 0.237226 0.251669 0.248166 0.218803 0.352889 0.00000 3.44405106e-01 -1.23005874e-01 3.02192931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8754 -0.3126 0.7681 1.2058 -149.4396 -147.1327 -146.2137 13.3034 4.7820 17.1910 -1.8443 0.4627 1.3816 13.3034 4.7820 17.1910 -456.7085 27.2671 -5.9800 -164.4167 -98.9176 -24.2969 -62.8603 3.9571 -5.3320 38.7776 -18950.4457 -2189.5461 -908.4740 1109.2988 685.2678 1.2482 -64.8644 127.5048 -126.8297 -3553.2617 -3311.4246 -494.6341 357.8932 68.7286 -46.2686 0 -1801.4068601 8.094E-9 1.729E-5 -1.3711922,0.3439713,1.0272208,9.8907739,3.5552775,12.7810662 C01 [X(C18H20Cl2N2O1)] 0.3444051 -0.1230059 0.3021929 @ 0.000000296 0.000001104 -0.000003262 0.000005018 -0.000004814 -0.000002335 -0.000021535 0.000022509 0.000000807 0.000024399 -0.000002453 -0.000021679 -0.000045137 -0.000041642 -0.000025311 0.000008039 -0.000006812 -0.000008438 -0.000025158 0.000036264 -0.000002186 -0.000013212 -0.000034663 0.000025572 -0.000026172 -0.000019301 0.000001972 0.000002121 0.000009125 -0.000002863 -0.000008947 0.000010171 0.000017910 -0.000041364 0.000023401 -0.000012397 0.000028104 -0.000004529 -0.000014322 -0.000004123 -0.000040260 -0.000001476 0.000008190 0.000033815 0.000009163 0.000002199 0.000017014 0.000027596 0.000081237 -0.000001307 0.000064437 0.000040768 0.000006999 -0.000024456 -0.000033803 0.000013099 0.000013908 -0.000020585 0.000006340 0.000000935 0.000006917 -0.000011454 -0.000007542 0.000011796 0.000006269 -0.000004193 0.000033054 0.000001704 0.000008377 -0.000010561 0.000001435 0.000000685 0.000003226 -0.000002170 0.000008438 0.000003748 -0.000006258 0.000003406 -0.000001676 0.000008682 -0.000009839 -0.000013036 -0.000001683 0.000002299 0.000002790 -0.000000188 -0.000006436 -0.000002760 -0.000000483 0.000002645 -0.000000073 0.000005543 0.000001578 0.000006807 0.000004565 0.000005511 -0.000001203 -0.000007326 -0.000003539 0.000005754 -0.000005465 -0.000008373 -0.000003546 -0.000000162 -0.000015181 -0.000002160 -0.000015379 0.000001297 0.000004954 -0.000005941 -0.000007313 -0.000002513 0.000007100 -0.000008780 -0.000012992 -0.000000900 -0.000005297 0.000000031 0.000003208 -0.000000643 0.000001553 0.000002660 0.000002813 0.000002172 0.000003633 -0.000001502 0.000007384 -0.000011452 -0.000001987 331.1113999999998 AuxInfo=1/0/N:16,13,19,20,11,21,22,14,15,7,8,9,17,10,12,18,6,23,1,2,5,4,3/E:(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:43ClClONN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000244902 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H20Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.1113999999998 0 1 AuxInfo=1/0/N:16,13,19,20,11,21,22,14,15,7,8,9,17,10,12,18,6,23,1,2,5,4,3/E:(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:43ClClONN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14937.inp" -scrdir="/scratch/" chk=000244902-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 000244902 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 35 35 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 34.9688527 34.9688527 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 3 3 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 (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| 0.000269 0.000057 0.124156 0.026207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919471e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.6271780286 286 656 286 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 43 43 43 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 0 331.1113999999998 AuxInfo=1/0/N:16,13,19,20,11,21,22,14,15,7,8,9,17,10,12,18,6,23,1,2,5,4,3/E:(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:43ClClONN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461592 0.000000 14.264623 14.397472 0.000000 3.326438 3.337120 12.171212 0.000000 8.698690 8.999402 5.668259 6.532423 0.000000 4.283432 4.305215 10.777331 1.405434 5.155090 0.000000 2.829766 3.570569 12.845459 1.470801 7.189369 2.504305 0.000000 3.558930 2.830380 13.128745 1.470213 7.585785 2.506244 2.516685 0.000000 5.243639 4.834790 10.283888 2.474999 4.890985 1.431156 3.825079 2.916503 0.000000 6.400192 6.076574 8.938498 3.775178 3.739036 2.492321 4.996544 4.326145 1.410122 0.000000 4.811187 5.270253 9.935345 2.476244 4.278001 1.433990 2.911766 3.828064 2.444155 2.845524 0.000000 6.760292 6.790237 7.930063 4.291819 2.435933 2.886395 5.208704 5.205383 2.455454 1.432929 2.471327 0.000000 6.033085 6.406392 8.538695 3.748775 2.880037 2.459300 4.309948 4.965383 2.796869 2.449983 1.398203 1.424160 0.000000 1.895227 4.995433 13.037020 2.529323 7.435525 3.277192 1.535428 3.488727 4.567513 5.608097 3.380733 5.664843 4.668455 0.000000 4.987489 1.894826 13.422993 2.528984 8.043766 3.283521 3.489378 1.535624 3.392446 4.686752 4.575912 5.668525 5.582981 4.764166 0.000000 7.529713 6.926827 8.800867 4.996471 4.327084 3.865238 6.336177 5.207316 2.523820 1.522270 4.367130 2.582613 3.865972 6.966741 5.358461 0.000000 8.117191 8.157731 6.488856 5.756823 1.317662 4.351401 6.632327 6.643795 3.811327 2.534030 3.799557 1.465398 2.502535 7.010191 7.035799 3.010509 0.000000 10.082864 10.311457 4.251133 7.933027 1.418374 6.546438 8.604772 8.945364 6.175825 4.920342 5.693029 3.747404 4.294876 8.836105 9.340608 5.197813 2.386621 0.000000 11.054910 10.771924 3.699612 8.664060 2.519675 7.265549 9.475528 9.536193 6.677288 5.329635 6.595117 4.408433 5.224754 9.860510 9.748632 5.249807 2.976653 1.429163 0.000000 10.680840 11.368282 3.751069 8.833336 2.425883 7.487130 9.349658 9.943432 7.277713 6.097961 6.478177 4.835377 5.115410 9.399903 10.460964 6.475920 3.603324 1.422126 2.446132 0.000000 12.405624 12.149967 2.404299 10.067486 3.791869 8.668290 10.859363 10.937950 8.069080 6.707155 7.967722 5.805391 6.585966 11.207978 11.134872 6.516205 4.360860 2.467992 1.406276 2.825485 0.000000 12.071540 12.687592 2.481445 10.215571 3.731633 8.856770 10.752086 11.296545 8.573987 7.333648 7.873501 6.137406 6.501771 10.804968 11.767482 7.539470 4.811597 2.465245 2.826265 1.408060 2.455146 0.000000 12.870148 13.044576 1.407718 10.771082 4.261089 9.379430 11.439976 11.746484 8.919676 7.592929 8.529447 6.542845 7.132484 11.635930 12.071835 7.553708 5.113084 2.844690 2.439924 2.442014 1.414526 1.417045 0.000000 3.796963 3.809685 12.411369 2.124039 6.830287 2.711987 1.108909 3.342729 4.100723 5.092095 2.666235 5.063565 3.996961 2.152349 4.016527 6.515346 6.413187 8.220884 9.109059 8.926550 10.469539 10.315032 11.017319 0.000000 2.952711 2.963821 13.864533 2.100956 8.216595 3.373669 1.102365 2.555279 4.559188 5.829476 3.947970 6.173313 5.340224 2.169168 3.298071 7.076771 7.613256 9.627772 10.445619 10.408685 11.836350 11.806758 12.461595 1.764058 0.000000 3.791200 3.796278 12.892743 2.123620 7.461577 2.712619 3.342567 1.109192 2.670102 4.001945 4.103459 5.053587 5.054391 4.015283 2.152994 4.669125 6.427058 8.776129 9.320593 9.794679 10.702776 11.118365 11.528213 4.202236 3.540499 0.000000 2.956949 2.947201 14.097106 2.101046 8.504994 3.374046 2.555859 1.102467 3.950770 5.355663 4.559372 6.168901 5.799489 3.297578 2.169840 6.248385 7.619432 9.886168 10.544147 10.818370 11.946604 12.190605 12.706013 3.541299 2.243441 1.763301 0.000000 5.343729 4.576748 11.064068 2.726610 5.842507 2.195007 4.192513 2.569339 1.094259 2.144579 3.446394 3.431282 3.890816 5.001329 2.865839 2.667781 4.675525 7.061856 7.436519 8.214020 8.803032 9.470165 9.729451 4.650849 4.722145 2.071788 3.609853 0.000000 4.571798 5.378868 10.466627 2.741302 4.896392 2.205739 2.578924 4.206846 3.450465 3.938518 1.093512 3.445463 2.147236 2.867653 5.018093 5.460399 4.649679 6.282973 7.293170 6.901449 8.624823 8.298855 9.069853 2.079867 3.619871 4.664210 4.735067 4.375800 0.000000 6.663413 7.239454 7.994750 4.642415 2.510371 3.455892 4.958373 5.947552 3.891679 3.430333 2.170120 2.157558 1.095055 5.162608 6.576001 4.735625 2.674500 3.846386 4.952108 4.442512 6.228672 5.834314 6.600972 4.484278 6.004293 6.092163 6.718743 4.985410 2.476502 0.000000 2.425208 5.720151 12.147038 2.774037 6.611716 3.047111 2.209213 3.901078 4.263182 5.099104 2.877115 4.998148 3.988827 1.099154 5.235204 6.476957 6.257539 7.988026 9.073103 8.481768 10.392476 9.879197 10.753821 2.612888 3.102838 4.211073 3.936052 4.850489 2.425541 4.413151 0.000000 2.428606 5.489349 13.605885 3.475119 8.079771 4.225198 2.193113 4.418103 5.578119 6.572323 4.113166 6.494080 5.361943 1.101274 5.577157 7.976821 7.787930 9.458460 10.544306 9.919730 11.865052 11.314055 12.215821 2.459244 2.541397 5.042808 4.104324 6.050884 3.362518 5.689314 1.813460 0.000000 5.706292 2.424396 12.565838 2.766724 7.327014 3.049974 3.891746 2.208454 2.892784 4.009994 4.267161 5.003015 5.070483 5.227410 1.099056 4.608189 6.289113 8.566911 8.875048 9.751147 10.244319 11.016855 11.237286 4.199831 3.926536 2.618817 3.101992 2.433989 4.857897 6.068444 5.534930 6.069091 0.000000 5.485921 2.427888 14.169299 3.474512 8.890697 4.226091 4.422865 2.193742 4.115994 5.361964 5.582254 6.485577 6.537978 5.580870 1.101319 5.792912 7.807833 10.151673 10.481203 11.311396 11.850099 12.593833 12.837966 5.047703 4.112436 2.454995 2.547912 3.352599 6.066034 7.564435 6.079444 6.400138 1.813876 0.000000 7.390723 6.555555 9.837866 4.921895 5.412289 4.031913 6.354353 4.815076 2.600856 2.174751 4.847966 3.490858 4.624560 7.051943 4.853553 1.103239 4.096314 6.300526 6.311077 7.574454 7.547288 8.631882 8.616904 6.674691 6.964692 4.161316 5.826530 2.271768 5.924939 5.589766 6.687849 8.104859 4.168259 5.104153 0.000000 8.447259 7.282289 8.321900 5.687455 4.271024 4.529230 6.991431 5.925979 3.264341 2.189312 4.899981 2.920766 4.251470 7.746507 5.848461 1.106319 3.008276 4.956953 4.749688 6.328278 5.965026 7.287387 7.129056 7.038511 7.707088 5.502617 7.006151 3.437443 5.971667 5.006528 7.284285 8.713167 4.955540 6.288023 1.782410 0.000000 7.880905 7.887305 8.366090 5.686774 4.238696 4.527706 6.982875 5.933595 3.267448 2.187722 4.894541 2.914623 4.245505 7.413551 6.262665 1.105921 3.000578 4.958400 5.018862 6.144537 6.197740 7.137545 7.156954 7.204899 7.786717 5.280458 6.914064 3.444863 5.965601 4.999364 6.801635 8.428669 5.599951 6.661005 1.781828 1.780277 0.000000 8.768037 8.592842 6.288587 6.348742 2.118045 4.963950 7.376307 7.045240 4.131044 2.728320 4.665232 2.197710 3.478038 7.812134 7.329202 2.590585 1.108772 2.648897 2.734193 3.968117 4.048492 4.966354 4.995035 7.244012 8.309043 6.703635 8.062844 4.801395 5.601028 3.771652 7.087708 8.658775 6.524500 7.986114 3.683730 2.393248 2.406422 0.000000 10.852413 10.146580 4.565893 8.257940 2.786456 6.878038 9.176928 9.014894 6.154617 4.801790 6.381759 4.097895 5.086913 9.705001 9.091864 4.555005 2.779641 2.191912 1.096169 3.443347 2.162776 3.921734 3.428197 8.845356 10.089662 8.789602 10.062311 6.821190 7.174813 5.016989 8.996928 10.447186 8.164919 9.771216 5.565179 3.896529 4.451096 2.291694 0.000000 10.129746 11.219098 4.655630 8.539291 2.603575 7.255857 8.916355 9.732421 7.229599 6.182617 6.135737 4.845290 4.855067 8.824967 10.374402 6.768961 3.846841 2.163805 3.430762 1.094351 3.919592 2.181557 3.441013 8.484535 9.994382 9.625982 10.533589 8.220107 6.423758 4.055614 7.872933 9.269424 9.752816 11.266220 7.847566 6.771382 6.453172 4.434322 4.339242 0.000000 13.197413 12.630008 2.594513 10.729634 4.699116 9.338653 11.594548 11.511890 8.633558 7.257936 8.740465 6.501326 7.386640 12.031348 11.595638 6.883871 5.085337 3.467011 2.186246 3.919167 1.094216 3.437356 2.165598 11.216364 12.535122 11.253952 12.552002 9.283241 9.449325 7.114944 11.253767 12.722251 10.656012 12.254596 7.848922 6.206992 6.588146 4.602646 2.509802 5.013229 0.000000 12.615302 13.516526 2.747716 10.955410 4.600939 9.627962 11.397821 12.089194 9.436728 8.243035 8.570910 7.003669 7.237331 11.340494 12.634562 8.516974 5.745336 3.456850 3.924292 2.175514 3.451727 1.098037 2.188286 10.943610 12.467252 11.924561 12.939862 10.360836 8.901488 6.482258 10.383525 11.781844 11.925032 13.484519 9.607521 8.323973 8.079585 5.971338 5.019656 2.517236 4.343393 0.000000 14.579394 14.974293 0.989236 12.640707 6.109112 11.260350 13.236429 13.658042 10.852639 9.536617 10.339480 8.454944 8.952071 13.335135 14.029164 9.492352 7.042953 4.722045 4.421374 3.937590 3.244470 2.541401 1.986300 12.785416 14.276663 13.436233 14.592669 11.675383 10.797756 8.323293 12.413134 13.851872 13.208526 14.806799 10.547103 9.084048 9.027553 6.944762 5.372618 4.675623 3.565972 2.385465 0.000000 C18H20Cl2N2O 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 0 331.1113999999998 AuxInfo=1/0/N:16,13,19,20,11,21,22,14,15,7,8,9,17,10,12,18,6,23,1,2,5,4,3/E:(3,4)(6,7)(8,9)(10,11)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:43ClClONN2C3CCC3C3C3C3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s5s12;s5;s18;s18;s19;s20;s3s21s22;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;s19;s20;s21;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4636430 0.0647710 0.0604820 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= 17391 NPrTT= 86446 LenC2= 13338 LenP2D= 40638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 260 260 261 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1801.08806458562 -1801.18216820489 -0.094103619269 -1801.34713811450 -0.164969909606 -1800.84474304547 0.502395069027 -1801.34378123043 -0.499038184958 -1801.40585664381 -0.062075413385 -1801.40643379956 -0.000577155745 -1801.40657616291 -0.000142363353 -1801.40658171637 -0.000005553463 -1801.40658713336 -0.000005416984 -1801.40684935957 -0.000262226217 -1801.40684956922 -0.000000209648 -1801.40684943240 0.000000136819 -1801.40684991956 -0.000000487156 -1801.40684994751 -0.000000027953 -1801.40684994845 -0.000000000934 -1801.40684994866 -0.000000000217 -1801.40684994866 0.000000000001 -1801.40684995 18 1.794347070842e+03 -8.191995173100e+03 2.618614074281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035032. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.93D+03 3.95D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.79D+02 2.88D+00. 129 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.12D+00 8.43D-02. 129 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 7.63D-04 2.09D-03. 90 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.41D-07 2.69D-05. 9 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 8.60D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.93D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 618 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 532.519 9.410 201.172 -7.855 -29.029 155.676 953.306 24.816 374.736 -26.022 -81.598 287.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4220.600S 2018-01-23T20:53:18.000+01:00 -100.69477 -100.69420 -18.79192 -14.03899 -13.98704 -9.96743 -9.96657 -9.96584 -9.95904 -9.95792 -9.95743 -9.93363 -9.92971 -9.92331 -9.90881 -9.90588 -9.90488 -9.90459 -9.90434 -9.90366 -9.90343 -9.90260 -9.89866 -9.17345 -9.17288 -6.99909 -6.99851 -6.98578 -6.98537 -6.98522 -6.98481 -0.96865 -0.88805 -0.84443 -0.78414 -0.78178 -0.77053 -0.76281 -0.71116 -0.70427 -0.69230 -0.67917 -0.66802 -0.64766 -0.62706 -0.60141 -0.58448 -0.57240 -0.54972 -0.54540 -0.52387 -0.50383 -0.49167 -0.48126 -0.47409 -0.45501 -0.43864 -0.43052 -0.42729 -0.41275 -0.40785 -0.40303 -0.39314 -0.39166 -0.38226 -0.38052 -0.37584 -0.37535 -0.36775 -0.36599 -0.35827 -0.35656 -0.34645 -0.34479 -0.33819 -0.33063 -0.32588 -0.32137 -0.30927 -0.29864 -0.29535 -0.28429 -0.26460 -0.26364 -0.26001 -0.25918 -0.24491 -0.22748 -0.22372 -0.21070 -0.18584 -0.16620 -0.07949 -0.04462 -0.03754 -0.03654 -0.03053 -0.01190 0.02047 0.03337 0.06557 0.07952 0.08185 0.08528 0.09043 0.09293 0.10091 0.10634 0.10771 0.10969 0.12153 0.12374 0.12760 0.13929 0.14188 0.14312 0.14801 0.15607 0.15884 0.16109 0.16346 0.16964 0.17041 0.17840 0.18387 0.19049 0.19970 0.20827 0.21686 0.22141 0.23030 0.23276 0.23999 0.24399 0.25520 0.26062 0.26690 0.26958 0.27437 0.28364 0.28551 0.29542 0.29768 0.30459 0.31028 0.31338 0.31560 0.32713 0.33097 0.33184 0.33405 0.33891 0.34778 0.35570 0.36200 0.36508 0.36720 0.37342 0.37786 0.38393 0.38618 0.39025 0.39795 0.40121 0.40504 0.41359 0.41636 0.42479 0.42549 0.42905 0.43353 0.44128 0.44453 0.45375 0.46273 0.46747 0.47611 0.48847 0.49645 0.50431 0.50615 0.51592 0.52387 0.54553 0.55524 0.57905 0.58692 0.59264 0.59943 0.61636 0.62019 0.62733 0.63874 0.64325 0.64757 0.66625 0.67526 0.69360 0.69851 0.70238 0.70794 0.71760 0.72928 0.73374 0.74044 0.75504 0.77063 0.79012 0.79315 0.83428 0.85327 0.86365 0.88068 0.88949 0.89340 0.90330 0.91101 0.91885 0.93960 0.95263 0.96342 0.96938 0.97522 1.00260 1.01488 1.02436 1.04642 1.05552 1.06704 1.07304 1.08100 1.09016 1.10174 1.10712 1.12138 1.12613 1.13457 1.13874 1.16252 1.16610 1.17877 1.18761 1.20208 1.22072 1.24812 1.30345 1.31695 1.37294 1.38042 1.42933 1.45169 1.48355 1.54051 1.55688 1.72838 5.89895 5.89944 5.90622 5.91507 5.93309 5.93436 8.62819 8.68348 22.27775 22.34222 22.46769 22.47741 22.52890 22.55535 22.57384 22.57713 22.59619 22.61362 22.62614 22.62863 22.63617 22.69332 22.70476 22.76047 22.77208 22.81158 31.54630 31.58222 41.51960 217.49843 217.55976 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 Cl Cl 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 -0.065239 -0.063856 -0.433674 -0.135132 -0.082787 0.483884 -0.417794 -0.418654 -0.598252 0.347195 -0.375160 0.314354 -0.428630 -0.556256 -0.557418 -0.838184 -0.406732 0.243764 -0.315991 -0.351796 -0.347348 -0.362746 0.275369 0.239592 0.274080 0.238394 0.276151 0.223036 0.223794 0.274872 0.293188 0.264502 0.293338 0.263534 0.228331 0.231575 0.237845 0.220101 0.237204 0.251685 0.248160 0.218811 0.352890 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 Cl Cl O N N C C C C C C C C C C C C C C C C C C -0.065239 -0.063856 -0.080784 -0.135132 -0.082787 0.483884 0.095879 0.095892 -0.375216 0.347195 -0.151366 0.314354 -0.153758 0.001434 -0.000546 -0.140433 -0.186632 0.243764 -0.078787 -0.100112 -0.099188 -0.143935 0.275369 0.00000 -3.37660923e-01 6.16779470e-02 3.27438814e-01 5.32518504e+02 9.40981498e+00 2.01171802e+02 -7.85498195e+00 -2.90285409e+01 1.55675643e+02 -6.1514 -0.8089 -0.0009 -0.0001 0.0012 3.9093 17.4934 21.2909 30.8860 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 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 17.4360 21.2460 30.8184 35.6436 44.8664 62.6916 77.1451 87.7546 91.2004 116.0157 140.9652 155.4181 173.4177 179.2010 193.8795 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