Gaussian 09 GINC-KIMIK2019 CBGUSER 000280636 EM64L-G09RevD.01 24-Mar-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 321.6790999999998 0 1 AuxInfo=1/0/N:21,15,22,19,20,23,17,13,14,24,11,10,9,18,12,8,7,16,1,6,4,2,5,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:40ClN2N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s3s7;s7;s4s8;;s5s11;s9;s9;s10;s2s4s6;s11;s1s12;s13;s14;s11;s19s20;s17;s18s23;s13;s14;s15;s15;s15;s17;s19;s20;s21;s21;s21;s22;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5173.inp" -scrdir="/scratch/" chk=000280636.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 000280636 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 35 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 11 11 11 12 13 13 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 23 23 24 18 7 16 5 8 10 16 12 16 39 40 8 9 10 13 14 15 12 17 21 18 19 25 20 26 27 28 29 23 30 24 22 31 22 32 33 34 35 36 24 37 38 1.7244 1.3572 1.3888 1.2496 1.4266 1.3533 1.3914 1.445 1.3753 1.008 1.0083 1.4197 1.4855 1.4346 1.4032 1.4024 1.4872 1.4167 1.4022 1.4897 1.404 1.3972 1.0897 1.3981 1.0909 1.1033 1.1011 1.1044 1.3981 1.0896 1.3956 1.3991 1.0885 1.3985 1.0889 1.101 1.1057 1.0964 1.0888 1.3968 1.0899 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 5 10 3 16 16 39 2 2 8 3 3 7 7 7 13 4 4 8 12 12 17 5 5 11 9 9 19 9 9 20 10 10 10 27 27 28 2 2 4 11 11 23 1 1 12 13 13 22 14 14 22 11 11 11 33 33 34 19 19 20 17 17 24 18 18 23 2 3 4 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 8 16 12 39 40 40 8 9 9 7 10 10 13 14 14 8 15 15 17 21 21 11 18 18 19 25 25 20 26 26 27 28 29 28 29 29 4 6 6 23 30 30 12 24 24 22 31 31 22 32 32 33 34 35 34 35 35 20 36 36 24 37 37 23 38 38 117.2243 118.9167 117.3473 116.8689 119.9939 119.9623 118.7132 121.4798 114.9547 123.541 127.1089 114.6464 118.0574 119.523 120.1145 120.3451 121.1236 117.1145 121.7521 118.6666 120.4392 120.8895 119.0126 121.2353 119.3657 119.6532 119.9766 120.3679 119.5885 120.0887 120.3177 111.1705 112.6622 110.7992 107.9363 105.9916 107.9898 124.7471 117.6372 117.6019 121.0679 119.4466 119.4855 119.5678 118.801 121.6295 120.1304 119.8363 120.0311 120.1845 119.7105 120.105 111.1076 111.4735 113.0664 106.2473 107.4386 107.1546 120.0947 119.9444 119.9603 120.5216 119.7975 119.6807 118.7384 120.4032 120.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 8 5 5 16 16 10 10 3 3 39 39 40 40 2 2 9 9 2 2 8 8 3 3 7 7 7 7 14 14 7 7 13 13 4 4 4 8 8 8 17 17 21 21 12 12 21 21 12 12 12 17 17 17 5 5 11 11 9 9 25 25 9 9 26 26 11 11 30 30 1 1 12 12 13 13 31 31 14 14 32 32 17 17 37 37 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 7 7 16 16 5 8 8 10 10 16 16 12 12 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 12 12 12 12 17 17 17 17 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 24 24 24 24 8 9 4 6 12 7 10 8 15 2 6 11 18 2 4 2 4 3 10 3 10 13 14 13 14 4 15 4 15 19 25 19 25 20 26 20 26 27 28 29 27 28 29 5 18 5 18 23 30 23 30 33 34 35 33 34 35 1 24 1 24 22 31 22 31 22 32 22 32 24 37 24 37 23 38 23 38 20 36 20 36 19 36 19 36 18 38 18 38 0.8698 179.1336 0.4712 -178.1464 178.9204 39.259 -145.8527 0.987 179.8649 -1.4044 177.2137 114.3076 -72.8734 -174.2724 7.0093 -7.6098 173.6719 173.5162 -1.2187 -4.5952 -179.3301 -68.4501 110.0423 109.7734 -71.7341 -175.1416 6.033 0.2401 -178.5853 179.212 -0.239 0.7231 -178.7279 -178.8622 1.9643 -0.3823 -179.5558 -119.5316 1.7727 122.8785 59.3387 -179.357 -58.2512 172.0621 -0.8932 -8.7229 178.3217 0.1038 -179.9433 -179.1075 0.8454 -68.7983 49.5043 170.3021 110.399 -131.2984 -10.5006 7.9855 -171.5403 -179.2204 1.2538 -0.6257 179.9148 178.8232 -0.6364 -0.0567 179.9399 179.1149 -0.8885 0.367 -179.7791 -179.5859 0.2681 179.6877 -0.0906 -0.783 179.4387 0.191 -179.5252 179.6495 -0.0667 0.1527 179.8688 -179.8439 -0.1277 -0.0338 179.7435 -179.888 -0.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83172 LenC2= 14128 LenP2D= 44328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00726 0.00789 0.00874 0.01233 0.01555 0.01612 0.01796 0.01865 0.01934 0.01962 0.01988 0.02011 0.02024 0.02055 0.02070 0.02086 0.02096 0.02103 0.02109 0.02114 0.02116 0.02120 0.02122 0.02139 0.02140 0.02191 0.02210 0.02247 0.02871 0.03642 0.05036 0.07254 0.07361 0.07375 0.07467 0.09851 0.14905 0.15858 0.15869 0.15989 0.15993 0.15999 0.16000 0.16001 0.16002 0.16004 0.16005 0.16015 0.16023 0.16060 0.16069 0.16321 0.21180 0.21805 0.22014 0.22080 0.22809 0.23619 0.23810 0.24292 0.24596 0.24979 0.25051 0.25131 0.25306 0.25393 0.25657 0.26360 0.27140 0.28692 0.33110 0.33156 0.33292 0.33462 0.33529 0.33564 0.33616 0.33901 0.34119 0.34605 0.34819 0.34866 0.34879 0.34895 0.34947 0.34959 0.34977 0.35216 0.38884 0.39148 0.39863 0.41479 0.41688 0.41923 0.42201 0.43177 0.45081 0.45207 0.45634 0.45808 0.45871 0.46038 0.46132 0.46256 0.46301 0.46633 0.50167 0.51054 0.51395 0.53636 0.58232 0.71370 0.77563 RFO step: Lambda=-3.88252650D-07. 1 2 3 0.00212998 0.00000344 0.00000000 0.00000246 0.00000013 0.00000013 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 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 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 3.45720 2.57926 2.59056 2.47668 2.67107 2.56757 2.60379 2.69305 2.59268 1.92155 1.92141 2.72856 2.81821 2.72229 2.68046 2.68516 2.84977 2.71917 2.66769 2.86377 2.69633 2.66720 2.06826 2.66305 2.06976 2.08252 2.08077 2.09097 2.67047 2.07011 2.65843 2.67187 2.07072 2.67575 2.07034 2.08984 2.08582 2.08492 2.07086 2.66782 2.06917 2.06689 2.05577 2.01902 2.03100 2.03120 2.07689 2.08097 2.12387 2.09180 2.00865 2.17873 2.22433 2.00931 2.04929 2.08182 2.11949 2.07860 2.12099 2.04348 2.11811 2.08410 2.08874 2.11018 2.00155 2.21496 2.06218 2.10340 2.07266 2.10712 2.09950 2.09631 2.08723 1.93614 1.90888 1.92705 1.94006 1.86063 1.89023 2.20077 2.04341 2.03855 2.11577 2.07574 2.09165 2.13350 2.01965 2.12810 2.09660 2.09067 2.09589 2.10050 2.08716 2.09552 1.94243 1.93088 1.93357 1.85462 1.88799 1.91219 2.08735 2.09884 2.09696 2.09439 2.10186 2.08682 2.08128 2.09051 2.11139 0.05953 -2.99061 0.10213 -3.07295 3.04070 -0.56238 2.60445 0.01499 -3.08962 -0.13981 3.03518 2.60358 -0.64241 -3.11704 -0.00575 -0.03261 3.07867 2.99975 -0.16758 -0.24278 2.87307 -0.68439 2.36941 2.55386 -0.67552 -3.03438 0.06865 0.12978 -3.05037 3.08606 -0.05257 0.03018 -3.10845 -3.06852 0.05474 -0.01456 3.10870 -2.49996 -0.35384 1.72447 0.67856 2.82468 -1.38020 3.07928 0.03233 -0.08171 -3.12866 -0.02137 3.12810 3.13987 0.00615 -1.21700 0.84069 2.96486 1.90490 -2.32060 -0.19643 0.02174 -3.05024 3.05573 -0.01625 -0.02192 3.12724 3.11665 -0.01738 -0.00933 3.13015 -3.13268 0.00680 -0.00689 -3.13262 3.12675 0.00102 -3.08782 0.05008 -0.01158 3.12632 -0.00224 -3.13551 3.13177 -0.00150 0.01781 -3.13209 -3.12166 0.01163 0.02332 -3.11453 -3.13400 0.01133 0.00004 0.00002 -0.00003 -0.00009 0.00014 0.00005 -0.00006 -0.00005 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00003 0.00007 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00007 0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00003 0.00005 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00021 0.00002 0.00014 0.00000 -0.00001 0.00001 0.00001 0.00005 -0.00006 -0.00009 0.00007 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00002 0.00007 0.00000 -0.00002 0.00002 -0.00011 0.00009 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00016 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00006 0.00010 0.00000 -0.00007 0.00001 -0.00010 -0.00008 0.00000 -0.00002 -0.00001 0.00019 0.00003 -0.00007 0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00006 -0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00001 -0.00006 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00006 -0.00016 0.00011 0.00016 0.00008 -0.00004 0.00003 0.00009 -0.00012 0.00006 -0.00006 0.00008 -0.00002 -0.00022 0.00024 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00049 0.00048 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00014 -0.00015 0.00007 0.00021 -0.00027 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0.00054 0.00044 0.00052 0.00041 -0.00016 -0.00002 -0.00013 0.00001 -0.00198 -0.00207 -0.00189 -0.00201 -0.00209 -0.00192 -0.00075 -0.00049 -0.00069 -0.00043 0.00007 0.00008 0.00009 0.00010 0.00004 0.00004 -0.00005 -0.00005 -0.00015 -0.00006 -0.00029 -0.00020 0.00038 0.00030 0.00012 0.00005 -0.00007 -0.00010 -0.00007 -0.00010 0.00001 0.00004 0.00001 0.00004 0.00017 0.00025 0.00008 0.00016 3.45709 2.57920 2.59068 2.47656 2.67143 2.56766 2.60353 2.69290 2.59270 1.92154 1.92141 2.72858 2.81829 2.72216 2.68052 2.68509 2.84973 2.71926 2.66773 2.86376 2.69640 2.66719 2.06826 2.66306 2.06976 2.08244 2.08082 2.09101 2.67044 2.07012 2.65840 2.67188 2.07073 2.67576 2.07034 2.08987 2.08583 2.08493 2.07086 2.66786 2.06917 2.06690 2.05568 2.01860 2.03115 2.03163 2.07702 2.08089 2.12391 2.09191 2.00873 2.17857 2.22398 2.00960 2.04935 2.08174 2.11964 2.07856 2.12092 2.04334 2.11834 2.08405 2.08881 2.11015 2.00106 2.21542 2.06223 2.10341 2.07262 2.10716 2.09955 2.09633 2.08717 1.93621 1.90897 1.92679 1.94021 1.86098 1.88981 2.20081 2.04325 2.03868 2.11577 2.07575 2.09163 2.13351 2.01969 2.12804 2.09661 2.09064 2.09591 2.10050 2.08716 2.09552 1.94240 1.93091 1.93356 1.85456 1.88795 1.91231 2.08733 2.09888 2.09694 2.09441 2.10185 2.08681 2.08132 2.09054 2.11133 0.05954 -2.99092 0.10123 -3.07326 3.04191 -0.56431 2.60209 0.01525 -3.09013 -0.13906 3.03535 2.60504 -0.64086 -3.11832 -0.00651 -0.03190 3.07992 3.00019 -0.16670 -0.24197 2.87432 -0.68478 2.36963 2.55311 -0.67567 -3.03504 0.06879 0.12875 -3.05061 3.08664 -0.05201 0.03016 -3.10849 -3.06916 0.05419 -0.01459 3.10875 -2.50498 -0.35857 1.71913 0.67276 2.81918 -1.38631 3.07982 0.03277 -0.08120 -3.12825 -0.02153 3.12808 3.13973 0.00616 -1.21898 0.83863 2.96296 1.90289 -2.32269 -0.19835 0.02099 -3.05073 3.05503 -0.01668 -0.02184 3.12732 3.11674 -0.01728 -0.00929 3.13019 -3.13273 0.00675 -0.00705 -3.13268 3.12645 0.00082 -3.08744 0.05037 -0.01145 3.12637 -0.00230 -3.13561 3.13170 -0.00161 0.01783 -3.13204 -3.12165 0.01167 0.02349 -3.11428 -3.13392 0.01149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000034 0.008436 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.816917e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 10 11 11 11 12 13 13 14 14 15 15 15 17 17 18 19 19 20 20 21 21 21 22 23 23 24 18 7 16 5 8 10 16 12 16 39 40 8 9 10 13 14 15 12 17 21 18 19 25 20 26 27 28 29 23 30 24 22 31 22 32 33 34 35 36 24 37 38 1.8295 1.3649 1.3709 1.3106 1.4135 1.3587 1.3779 1.4251 1.372 1.0168 1.0168 1.4439 1.4913 1.4406 1.4184 1.4209 1.508 1.4389 1.4117 1.5154 1.4268 1.4114 1.0945 1.4092 1.0953 1.102 1.1011 1.1065 1.4132 1.0955 1.4068 1.4139 1.0958 1.4159 1.0956 1.1059 1.1038 1.1033 1.0958 1.4117 1.095 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 10 3 16 16 39 2 2 8 3 3 7 7 7 13 4 4 8 12 12 17 5 5 11 9 9 19 9 9 20 10 10 10 27 27 28 2 2 4 11 11 23 1 1 12 13 13 22 14 14 22 11 11 11 33 33 34 19 19 20 17 17 24 18 18 23 2 3 4 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 16 8 16 12 39 40 40 8 9 9 7 10 10 13 14 14 8 15 15 17 21 21 11 18 18 19 25 25 20 26 26 27 28 29 28 29 29 4 6 6 23 30 30 12 24 24 22 31 31 22 32 32 33 34 35 34 35 35 20 36 36 24 37 37 23 38 38 117.7868 115.6812 116.3676 116.3794 118.9968 119.2306 121.6887 119.8515 115.0872 124.8318 127.4445 115.1252 117.4155 119.2794 121.4377 119.0948 121.524 117.0827 121.3585 119.4101 119.6757 120.9046 114.6804 126.9079 118.1543 120.516 118.7549 120.7289 120.2924 120.1098 119.5895 110.9325 109.3708 110.4116 111.1574 106.606 108.302 126.0949 117.0788 116.8004 121.2249 118.9311 119.8424 122.2408 115.7172 121.9314 120.1261 119.7866 120.0859 120.35 119.5857 120.0642 111.2932 110.6311 110.7856 106.2622 108.1737 109.5603 119.5966 120.2549 120.1468 119.9999 120.4278 119.5661 119.2485 119.7775 120.9737 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 7 7 8 5 5 16 16 10 10 3 3 39 39 40 40 2 2 9 9 2 2 8 8 3 3 7 7 7 7 14 14 7 7 13 13 4 4 4 8 8 8 17 17 21 21 12 12 21 21 12 12 12 17 17 17 5 5 11 11 9 9 25 25 9 9 26 26 11 11 30 30 1 1 12 12 13 13 31 31 14 14 32 32 17 17 37 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 7 7 16 16 5 8 8 10 10 16 16 12 12 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 12 12 12 12 17 17 17 17 21 21 21 21 21 21 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 24 24 24 8 9 4 6 12 7 10 8 15 2 6 11 18 2 4 2 4 3 10 3 10 13 14 13 14 4 15 4 15 19 25 19 25 20 26 20 26 27 28 29 27 28 29 5 18 5 18 23 30 23 30 33 34 35 33 34 35 1 24 1 24 22 31 22 31 22 32 22 32 24 37 24 37 23 38 23 38 20 36 20 36 19 36 19 36 18 38 18 3.4106 -171.3491 5.8514 -176.067 174.219 -32.2222 149.2239 0.8589 -177.0219 -8.0105 173.9032 149.174 -36.8075 -178.593 -0.3296 -1.8684 176.3949 171.8732 -9.6018 -13.9105 164.6145 -39.2128 135.7574 146.3253 -38.7046 -173.8573 3.9332 7.4361 -174.7734 176.8182 -3.0119 1.7291 -178.101 -175.8134 3.1361 -0.8341 178.1154 -143.237 -20.2733 98.8049 38.8784 161.8421 -79.0797 176.4296 1.8525 -4.6819 -179.259 -1.2245 179.227 179.901 0.3525 -69.7289 48.1682 169.8738 109.1426 -132.9603 -11.2547 1.2455 -174.7658 175.0803 -0.931 -1.2558 179.1776 178.5709 -0.9957 -0.5347 179.3444 -179.4896 0.3894 -0.395 -179.4859 179.1494 0.0585 -176.919 2.8691 -0.6633 179.1249 -0.1282 -179.6515 179.4372 -0.0862 1.0207 -179.4554 -178.8578 0.6661 1.3361 -178.4495 -179.5651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6790999999998 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4.245243 5.410441 6.528681 4.843829 6.351656 3.812396 5.013901 2.457078 6.262511 6.042813 5.698608 1.411421 2.826423 7.579496 5.615101 7.108181 6.520424 0.000000 4.836863 4.761841 4.511194 6.505677 4.056946 7.043090 3.828023 4.547331 2.454595 5.875259 5.252717 4.560098 2.821632 1.409226 6.909693 5.996571 6.118873 4.894840 2.445715 0.000000 5.410009 6.186865 3.975451 6.850750 2.786392 8.040314 5.103857 4.788792 4.902796 5.866951 1.515439 2.554653 5.252247 5.078675 6.273992 6.891581 2.546951 3.849987 5.701346 5.556759 0.000000 6.164867 5.025244 5.453488 7.109426 4.852174 7.248483 4.330926 5.321462 2.841439 6.650792 5.861925 5.439582 2.448345 2.450976 7.831375 6.369252 6.748164 5.999027 1.413891 1.415946 5.845635 0.000000 4.079608 8.463563 5.068805 8.714732 4.269855 10.443233 7.123722 6.423986 6.793686 7.415122 2.461336 2.851331 7.599777 6.136793 7.292017 9.102703 1.413152 2.431626 7.779035 6.373430 3.851663 7.207954 0.000000 2.749472 7.851174 4.339285 7.968360 3.820273 9.800130 6.499371 5.712544 6.245520 6.641545 2.850893 2.477536 7.245548 5.449530 6.459177 8.432768 2.446435 1.406782 7.510206 5.810325 4.366323 6.859419 1.411749 0.000000 7.051294 2.631736 4.840939 4.966674 4.544256 4.478466 2.696644 4.026365 2.168755 4.994830 6.169541 5.765394 1.094478 3.433892 6.428754 3.897691 7.470330 6.817854 2.183729 3.915831 5.548247 3.444563 8.298391 8.009098 0.000000 3.123579 3.930256 2.773041 4.949357 2.864820 6.076342 2.768012 2.910476 2.186346 4.108650 4.692293 3.522854 3.443479 1.095268 4.938629 4.837419 5.681626 3.667907 3.921567 2.170211 5.261100 3.439839 5.767522 4.875223 4.341252 0.000000 3.764715 4.819259 2.574288 3.296964 3.823223 5.618285 4.134845 2.762482 5.206717 2.162429 5.643394 4.421712 6.514363 5.287528 1.102022 4.440495 6.612496 4.474667 7.638095 6.623112 6.192276 7.689813 6.630369 5.669318 6.783127 4.535590 0.000000 5.536590 4.763557 3.884974 2.528660 5.126266 4.750812 4.584122 3.449686 5.937603 2.141980 7.084592 5.972143 7.093342 6.343281 1.101095 3.897431 8.162749 6.223265 8.370479 7.742773 7.353456 8.659077 8.326478 7.444843 7.116515 5.750486 1.817358 0.000000 5.083854 4.810998 3.038615 3.039017 4.051271 5.259946 4.336936 3.015616 5.596564 2.159258 5.688683 4.784880 6.692515 6.047102 1.106491 4.227712 6.753474 5.250240 7.944184 7.410520 5.865578 8.261936 7.070853 6.407328 6.710480 5.542925 1.770803 1.789391 0.000000 5.726090 8.593946 5.668881 9.074290 4.575586 10.538310 7.358530 6.848934 6.990081 7.898726 2.165425 3.450618 7.467290 6.675579 7.964871 9.294731 1.095454 3.901273 7.610434 6.852987 2.741330 7.315998 2.176622 3.437800 7.982804 6.625781 7.568038 9.045974 7.547169 0.000000 7.845713 4.921197 6.388540 7.291301 5.765984 6.837952 4.684426 5.940745 3.447124 7.137775 6.790881 6.604179 2.174729 3.922194 8.495782 6.266637 7.822271 7.494781 1.095777 3.440708 6.277211 2.180171 8.584342 8.430391 2.515097 5.017331 8.624997 9.267411 8.812581 8.210371 0.000000 4.639083 5.699088 4.998645 7.254376 4.565530 7.949645 4.707396 5.232438 3.444263 6.527052 5.508086 4.787109 3.917097 2.170425 7.412620 6.865313 6.166870 4.820948 3.439998 1.095577 6.050227 2.181624 6.198823 5.558105 5.011159 2.490971 6.977066 8.241009 7.945821 6.932389 4.348646 0.000000 5.708295 6.041782 3.882482 6.405025 2.932354 7.654727 5.073080 4.601993 5.183905 5.467743 2.176409 2.940410 5.586411 5.558242 5.770060 6.554105 3.213730 4.259833 6.253843 6.241824 1.105898 6.558934 4.452059 4.880551 5.714624 5.676358 5.820797 6.810010 5.210424 3.400797 6.825179 6.812964 0.000000 5.488792 5.413792 3.793315 6.416765 2.567873 7.366138 4.382206 4.356007 4.023736 5.552697 2.166475 2.784744 4.213246 4.330435 6.215208 6.260552 3.339665 4.145770 4.644420 4.764888 1.103770 4.905617 4.539697 4.864252 4.503473 4.702906 6.209270 7.276356 5.944088 3.616311 5.192082 5.389992 1.767758 0.000000 6.295081 7.153088 5.072192 7.905441 3.863496 8.995536 6.112528 5.877857 5.797227 6.954051 2.168060 3.467992 5.974469 5.943384 7.345670 7.895255 2.647246 4.621387 6.250657 6.237111 1.103293 6.378528 4.055366 4.867739 6.244046 6.195516 7.262133 8.419742 6.884220 2.384570 6.695030 6.680962 1.789240 1.803050 0.000000 6.887602 6.089129 6.452051 8.200031 5.777095 8.273509 5.426655 6.398009 3.937281 7.736429 6.501141 6.201918 3.442379 3.443136 8.891718 7.439207 7.231198 6.673755 2.182043 2.182735 6.507571 1.095850 7.644633 7.376460 4.353237 4.342633 8.705114 9.726587 9.316548 7.717993 2.515345 2.515176 7.315447 5.601862 6.904837 0.000000 4.920158 9.553556 6.148040 9.789777 5.364223 11.537511 8.210902 7.512046 7.837428 8.480241 3.451882 3.946285 8.605183 7.124327 8.290629 10.195985 2.182484 3.423132 8.696110 7.250285 4.728352 8.054998 1.094957 2.171969 9.320977 6.752339 7.592008 9.303644 8.044232 2.512819 9.465065 6.979409 5.332966 5.466160 4.741120 8.393782 0.000000 2.832149 8.559814 5.049421 8.574064 4.712991 10.473575 7.218132 6.397894 6.965061 7.241320 3.944429 3.461436 8.028457 6.034788 6.948148 9.101704 3.443931 2.168788 8.249795 6.338469 5.459808 7.479021 2.186015 1.093753 8.844736 5.344050 6.045723 7.857013 6.981010 4.349824 9.200291 5.928418 5.957104 5.932753 5.942224 7.940662 2.514989 0.000000 8.501147 3.262849 6.025937 2.509382 6.837778 1.016840 4.401187 4.671347 5.663817 3.855129 9.075230 8.206798 6.030864 6.758488 4.831540 2.066126 10.450115 8.968255 7.357978 7.956981 8.700798 8.228376 11.034385 10.361933 5.473694 6.836331 5.746896 4.582689 5.277710 11.169039 7.852485 8.828488 8.222903 8.107186 9.668204 9.262233 12.122934 11.005251 0.000000 8.559408 2.514954 6.075956 3.267557 6.635879 1.016768 3.872431 4.674355 4.791484 4.386571 8.836762 8.056900 4.812878 5.998961 5.700063 2.068474 10.236709 8.914802 6.030809 7.004321 8.352691 7.028173 10.903327 10.304776 4.148009 6.336524 6.482293 5.730550 6.170348 10.907506 6.385009 7.955787 8.043673 7.577853 9.255312 7.996117 11.997130 11.002545 1.775948 0.000000 0.3000536 0.1638110 0.1326065 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= 272 272 272 272 272 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83172 LenC2= 14137 LenP2D= 44007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.14D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1427.52529248520 -1427.56035507940 -0.035062594196 -1427.73990202923 -0.179546949836 -1426.00481927983 1.735082749404 -1427.74752277146 -1.742703491626 -1427.85858894223 -0.111066170777 -1427.91031361851 -0.051724676277 -1427.91169931525 -0.001385696740 -1427.91276852369 -0.001069208442 -1427.91290813769 -0.000139614000 -1427.91291266571 -0.000004528015 -1427.91293431097 -0.000021645269 -1427.91293171545 0.000002595530 -1427.91293518062 -0.000003465172 -1427.91293514287 0.000000037748 -1427.91293523154 -0.000000088668 -1427.91293524035 -0.000000008810 -1427.91293524082 -0.000000000469 -1427.91293524092 -0.000000000100 -1427.91293524087 0.000000000050 -1427.91293524 20 1.422776223058e+03 -7.538053855883e+03 2.591070136902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.87986148e-01 4.80518073e-01 2.03345402e-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 17 7 7 7 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 0.016773024 -0.040597304 -0.020169345 0.015784808 -0.012690768 0.003972901 0.027177709 -0.039151891 0.030924483 0.016120745 0.005208118 -0.001564041 -0.027155460 0.039981630 -0.028547721 -0.008733024 0.000681334 -0.003538608 0.002396676 0.002249276 -0.004158163 -0.008217024 -0.006252051 -0.001056181 0.000707113 -0.009075827 0.001406060 0.008394691 0.003841319 0.001559375 -0.001365400 0.001338117 -0.002384776 0.004962931 0.002937792 0.002950740 0.004866789 -0.002401119 0.004566022 -0.003355196 -0.003765129 -0.006004463 -0.010284485 -0.011706692 0.002403245 -0.013033233 0.003506924 0.002602052 -0.002136125 0.004410301 0.002500036 -0.009186491 0.022252623 0.011612189 0.002193340 0.007403864 0.007542625 -0.002422235 0.002177466 -0.010467633 0.013022260 0.008451024 0.001003284 -0.002487492 0.010789231 -0.000823517 -0.012319627 0.000775756 0.000171323 -0.005702261 -0.003454136 -0.001691787 0.001752679 -0.001735134 0.002781884 -0.000113985 -0.001032926 -0.000610467 -0.001643434 0.000848359 -0.000142264 0.004673749 0.003199092 -0.000793760 -0.001706983 0.001926859 -0.000404999 -0.000623031 0.003600140 0.001942594 0.000729492 0.003307216 0.003590288 -0.001942041 0.001394475 -0.003771410 0.002415454 -0.000571408 0.003205067 -0.000147841 -0.001199230 0.000781364 -0.004872291 0.001852030 0.000952385 -0.001523595 0.004678232 -0.000440201 -0.003731932 -0.000155621 -0.000309806 -0.001031900 -0.002909314 -0.001358404 -0.000517023 -0.009454110 0.002008987 0.002280649 0.009341482 -0.000239358 0.040597304 0.010155985 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.93253274929 -1427.93255948991 -0.000026740624 -1427.93255929679 0.000000193116 -1427.93255971006 -0.000000413266 -1427.93255976693 -0.000000056875 -1427.93255977551 -0.000000008572 -1427.93255977573 -0.000000000222 -1427.93255977582 -0.000000000094 -1427.93255977588 -0.000000000056 -1427.93255978 9 1.421897005356e+03 -7.495274212547e+03 2.570406137315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701685 -14.044241 -14.039885 -14.027426 -14.004301 -14.002225 -10.011464 -9.971018 -9.967190 -9.963871 -9.948687 -9.940858 -9.929371 -9.919985 -9.919619 -9.916990 -9.912120 -9.905482 -9.903862 -9.903803 -9.903289 -9.902108 -9.889157 -9.886892 -9.180589 -7.006472 -6.993003 -6.991816 -0.946506 -0.926150 -0.840426 -0.827670 -0.812081 -0.773737 -0.767273 -0.750025 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1.550669 5.897291 5.915131 5.953870 8.842217 22.272934 22.310212 22.441685 22.468858 22.541866 22.557357 22.560127 22.569711 22.614118 22.628406 22.645258 22.666179 22.672281 22.684637 22.689940 22.730550 22.775254 22.784485 31.443266 31.478611 31.533779 31.543487 31.586496 217.746311 137.016876 22.045433 22.045329 22.045703 22.044971 22.045337 15.957243 15.956115 15.954308 15.955299 15.953721 15.952216 15.955398 15.954820 15.955755 15.953565 15.954737 15.956108 15.955192 15.954646 15.955804 15.954516 15.955751 15.955020 21.398274 20.479129 20.497031 20.498301 2.056270 1.863543 1.893331 2.026973 1.842467 1.585435 2.305125 1.777143 1.705662 1.746101 1.771331 1.614510 1.707088 1.731730 1.595438 1.655093 1.697411 1.466441 1.533663 1.586936 1.688944 1.430287 1.438019 1.549750 1.459667 1.331963 1.287840 1.501080 1.369013 1.294737 1.643467 1.362291 1.236550 1.325967 1.345496 1.194968 1.141685 1.438394 1.277112 1.269404 1.421047 1.153535 1.305641 1.185799 1.517408 1.494736 1.461002 1.347678 1.635661 1.554662 1.495107 2.344525 1.912361 1.476927 1.163807 1.341549 1.506002 1.794476 1.825830 1.955828 1.862167 1.720981 1.499890 1.635976 1.466612 1.683612 2.635144 1.878134 1.464793 2.051610 1.766467 1.279513 1.377329 1.304685 1.442812 1.328322 1.208815 1.170590 1.153017 1.252208 1.205472 1.115398 1.350175 1.391174 1.304606 1.450992 1.278398 1.287922 2.033547 1.348402 1.595871 1.454856 1.123444 1.615988 1.391756 1.686502 1.201488 1.307842 1.250589 1.338068 1.416804 1.459983 1.161357 1.425461 1.737969 1.675932 1.561553 1.595474 1.357429 1.352076 1.933965 1.498345 1.674199 1.759830 1.576994 1.502674 1.749934 2.031345 1.710316 1.623544 1.881359 2.052355 2.082217 1.694595 2.041142 1.792728 1.820224 1.429736 1.664854 2.094482 1.765329 2.195311 1.944401 1.759862 2.072565 1.883037 2.397472 1.959440 2.073398 1.910226 2.231516 2.038404 2.177319 1.962548 1.841260 1.963778 2.001319 2.208249 2.075372 2.578729 2.193051 2.604702 2.447159 2.128877 2.675177 2.477424 2.291698 2.183042 2.914476 2.154196 2.800415 2.378032 2.552126 2.133772 2.993277 2.029499 2.415518 2.293483 2.444612 2.180557 2.543997 2.199335 2.692797 2.332971 2.288912 2.367105 2.352991 2.695409 2.430459 2.609871 2.431281 2.653255 2.546832 2.757265 2.641264 2.885355 2.957411 3.128477 2.905767 2.801633 3.005327 2.891807 2.843096 2.945234 2.950347 2.923856 2.855370 2.781352 2.716467 3.014070 2.829166 2.711516 2.615480 2.762393 2.690578 2.663552 2.774575 2.737265 3.059796 2.784706 2.937557 2.785922 2.900868 2.955889 2.636321 2.736815 3.428910 2.857815 3.428171 3.742346 3.803016 3.673727 3.392392 4.155421 16.514784 16.579292 16.508366 34.873711 57.410910 57.411105 57.398664 57.413037 57.408456 57.413790 57.406185 57.409030 57.404582 57.399281 57.392155 57.397304 57.389340 57.394540 57.396616 57.388194 57.382599 57.381415 80.073165 80.092610 80.069767 80.071755 80.043193 561.959179 1.421897005356D+03 PT13805.600S 2018-03-24T15:55:00.000+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 Cl N N N 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 -0.006731 -0.045317 0.002267 -0.071562 -0.103238 -0.568372 -0.000280 -0.126483 0.397271 0.185605 0.386740 0.268879 -0.402499 -0.348807 -0.781524 -0.085523 -0.439354 -0.313154 -0.230994 -0.254828 -0.833296 -0.241577 -0.217199 -0.253849 0.250314 0.259644 0.245482 0.245916 0.253018 0.242983 0.231199 0.235159 0.236903 0.273799 0.221687 0.232729 0.233066 0.255157 0.333245 0.333523 0.00000 -14.00222 -10.01146 -9.97102 -9.96719 -9.96387 -9.94869 -9.94086 -9.92937 -9.91998 -9.91962 -9.91699 -9.91212 -9.90548 -9.90386 -9.90380 -9.90329 -9.90211 -9.88916 -9.88689 -9.18059 -7.00647 -6.99300 -6.99182 -0.94651 -0.92615 -0.84043 -0.82767 -0.81208 -0.77374 -0.76727 -0.75002 -0.70776 -0.69063 -0.68166 -0.67216 -0.65445 -0.63251 -0.62009 -0.58674 -0.57333 -0.54605 -0.53592 -0.53360 -0.52700 -0.50195 -0.48309 -0.47282 -0.45198 -0.45135 -0.44398 -0.42586 -0.41214 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 0.74384 1.22401 0.97478 1.00993 1.09134 0.92374 1.79911 1.79827 1.78994 0.22748 0.22809 0.22845 0.87779 0.86135 0.75903 0.88175 0.90053 0.72051 1.15970 0.83035 0.88168 0.73791 1.00557 1.04144 0.89859 0.10517 0.15532 0.26680 1.15994 0.83000 0.90122 0.84646 0.97178 1.02896 0.84568 0.09571 0.12148 0.25476 1.15973 0.83034 0.88512 0.74114 0.95966 1.08208 0.89837 0.01048 0.20309 0.29593 1.15994 0.82999 0.89903 0.86418 0.95377 0.99624 0.89617 0.09401 0.15155 0.25781 1.15907 0.83133 0.82470 0.72555 0.97404 1.00937 1.16884 0.20507 0.18617 0.49370 1.17445 0.81375 0.77106 0.42648 0.86956 0.92368 0.75287 0.00428 -0.01684 0.20289 1.17425 0.81390 0.75182 0.40433 0.84510 0.91774 0.85427 0.08114 -0.01169 0.24036 1.17435 0.81383 0.75515 0.44287 0.84646 0.89669 0.86074 0.03005 -0.14684 -0.07040 1.17451 0.81386 0.77369 0.38897 0.87048 0.93475 0.71816 -0.03717 0.03862 0.19518 1.17445 0.81389 0.76188 0.40483 0.91807 0.77555 0.86761 -0.12417 0.09782 -0.04002 1.17434 0.81387 0.76305 0.36743 0.84471 0.85279 0.89235 0.03220 0.10692 -0.02612 1.17439 0.81400 0.75422 0.55808 0.82335 0.91204 0.87246 0.20461 0.03845 0.23110 1.17439 0.81395 0.75366 0.56172 0.80962 0.94124 0.85877 0.18783 0.15390 0.12263 1.17417 0.81429 0.72610 0.71583 0.93339 0.87641 0.93205 0.19212 0.17727 0.22317 1.17442 0.81428 0.78428 0.25344 0.86156 0.88697 0.78543 0.03493 0.30455 0.17671 1.17438 0.81407 0.75285 0.54121 0.91170 0.81274 0.89341 0.08656 0.24053 0.17859 1.17450 0.81388 0.74580 0.68506 0.89938 0.80892 0.81882 0.04891 0.19107 0.02203 1.17441 0.81414 0.75401 0.52891 0.81965 0.93012 0.85671 0.16634 0.10748 0.08460 1.17441 0.81414 0.75519 0.52159 0.82131 0.91123 0.87396 0.21490 -0.03790 0.18799 1.17418 0.81431 0.72404 0.72997 0.93627 0.91911 0.87980 0.21939 0.22683 0.17319 1.17443 0.81416 0.75626 0.53456 0.81179 0.93315 0.85319 0.15443 0.11433 0.09277 1.17442 0.81415 0.75760 0.52299 0.93621 0.78996 0.87548 0.15160 0.17032 0.03139 1.17438 0.81409 0.75404 0.52201 0.89183 0.81324 0.91347 -0.00780 0.19758 0.16688 0.51373 0.23291 0.51511 0.22573 0.50414 0.23323 0.50722 0.25330 0.50433 0.25730 0.51572 0.24415 0.51621 0.25875 0.51588 0.25414 0.50665 0.25645 0.50367 0.23086 0.51177 0.27483 0.51602 0.25618 0.51485 0.25122 0.51131 0.23221 0.48742 0.17646 0.48762 0.17754 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 Cl N N N 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 -0.039939 -0.082526 -0.055984 -0.065920 -0.102694 -0.577857 0.077814 -0.071233 0.397107 0.128974 0.350093 0.178461 -0.382698 -0.377694 -0.764809 -0.076572 -0.406051 -0.208354 -0.236368 -0.236835 -0.797083 -0.239073 -0.224109 -0.239725 0.253357 0.259159 0.262634 0.239486 0.238365 0.240130 0.225042 0.229982 0.236894 0.265470 0.213400 0.227795 0.233924 0.256480 0.336120 0.334838 0.00000 1.14034587e-01 4.03332571e-01 6.96657414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2898 1.0252 1.7707 2.0665 -115.1209 -140.3207 -142.0006 -6.3305 6.3729 -1.2247 17.3598 -7.8399 -9.5199 -6.3305 6.3729 -1.2247 89.3385 15.0549 104.1947 30.0833 -20.0380 80.1847 0.2544 1.6737 33.7802 -6.6822 -5209.2073 -3162.1907 -1499.9981 -129.7171 118.1113 273.7855 113.3508 -219.1161 163.1638 -1686.5212 -1332.9078 -789.2241 80.4954 -50.3080 28.8479 0 -1427.9325598 6.472E-9 4.364E-5 12.9065746,-5.8287978,-7.0777769,-4.7065779,4.7381182,-0.9105488 C01 [X(C18H16Cl1N5)] 0.1140346 0.4033326 0.6966574 @ 0.000007204 -0.000008888 -0.000040180 0.000045567 -0.000020201 0.000051928 -0.000205872 0.000071289 -0.000097742 0.000077860 0.000066430 0.000011217 0.000025151 -0.000025521 -0.000058760 0.000004126 -0.000012308 -0.000029090 -0.000026575 -0.000037719 -0.000008453 0.000208178 -0.000011291 0.000063222 -0.000034225 -0.000062646 -0.000063648 -0.000121170 0.000027874 0.000125543 0.000018540 0.000026683 0.000044041 0.000047401 -0.000038879 0.000066843 0.000008307 0.000075850 0.000025700 0.000036227 -0.000020735 0.000060747 -0.000007193 -0.000026227 -0.000052727 -0.000052825 -0.000052116 -0.000101837 0.000004087 0.000000405 0.000001836 -0.000008291 -0.000026426 -0.000044402 0.000021231 -0.000019174 0.000028164 -0.000022036 0.000021100 -0.000020208 0.000003051 0.000005973 -0.000007565 -0.000018426 0.000019729 -0.000022738 -0.000037223 0.000002424 -0.000016612 0.000002868 0.000025492 0.000031836 0.000007943 -0.000016264 0.000009586 -0.000012400 -0.000001698 -0.000009117 -0.000009329 -0.000006508 0.000005778 0.000011942 -0.000000629 -0.000010555 0.000010820 0.000008052 0.000000525 -0.000002056 0.000012225 0.000014819 0.000012367 0.000009384 0.000007210 -0.000008768 -0.000001868 -0.000005172 0.000017699 -0.000005586 0.000008788 0.000027854 0.000000034 0.000004056 -0.000011269 0.000004875 0.000003471 -0.000000604 0.000010759 -0.000000790 -0.000005698 0.000003853 0.000001220 -0.000009723 0.000000680 -0.000011888 -0.000002433 -0.000019341 0.000018286 -0.000002307 0.000020915 0.000016666 321.6790999999998 AuxInfo=1/0/N:21,15,22,19,20,23,17,13,14,24,11,10,9,18,12,8,7,16,1,6,4,2,5,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:40ClN2N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s3s7;s7;s4s8;;s5s11;s9;s9;s10;s2s4s6;s11;s1s12;s13;s14;s11;s19s20;s17;s18s23;s13;s14;s15;s15;s15;s17;s19;s20;s21;s21;s21;s22;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000280636 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6790999999998 0 1 AuxInfo=1/0/N:21,15,22,19,20,23,17,13,14,24,11,10,9,18,12,8,7,16,1,6,4,2,5,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:40ClN2N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s3s7;s7;s4s8;;s5s11;s9;s9;s10;s2s4s6;s11;s1s12;s13;s14;s11;s19s20;s17;s18s23;s13;s14;s15;s15;s15;s17;s19;s20;s21;s21;s21;s22;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6467.inp" -scrdir="/scratch/" chk=000280636-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 000280636 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 35 14 14 14 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 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000062 0.064598 0.018539 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.751458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2075.0384988298 280 652 280 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.6790999999998 AuxInfo=1/0/N:21,15,22,19,20,23,17,13,14,24,11,10,9,18,12,8,7,16,1,6,4,2,5,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:40ClN2N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s3s7;s7;s4s8;;s5s11;s9;s9;s10;s2s4s6;s11;s1s12;s13;s14;s11;s19s20;s17;s18s23;s13;s14;s15;s15;s15;s17;s19;s20;s21;s21;s21;s22;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.212581 0.000000 2.999476 3.766584 0.000000 6.102500 2.450174 3.673576 0.000000 3.284197 4.228236 1.310602 4.674464 0.000000 7.999052 2.339651 5.490701 2.342132 6.192093 0.000000 4.964674 1.364883 2.562114 2.822939 2.931546 3.580414 0.000000 4.102043 2.430970 1.413472 2.442969 2.306770 4.092348 1.443891 0.000000 4.964581 2.411031 3.169459 4.296064 3.027716 4.747697 1.491334 2.601677 0.000000 4.840437 2.795780 2.408796 1.358699 3.530943 3.564523 2.464861 1.440575 3.861095 0.000000 4.172901 6.486175 3.539438 6.953077 2.411206 8.438982 5.230133 4.687655 4.992968 5.783478 0.000000 2.857970 5.634839 2.325579 5.947419 1.425102 7.594259 4.311816 3.608832 4.202368 4.703508 1.438924 0.000000 6.270341 2.885680 4.417634 5.162355 4.045938 5.037496 2.511007 3.799291 1.418438 4.963891 5.651256 5.159570 0.000000 4.089855 3.612143 3.248703 5.139704 3.048330 5.895521 2.540397 3.158808 1.420928 4.468441 4.780118 3.850460 2.447672 0.000000 4.698401 4.303332 2.826884 2.446614 4.045951 4.784337 3.865434 2.571081 5.148148 1.508035 5.986266 4.884737 6.336415 5.518349 0.000000 6.648475 1.370865 4.127072 1.377869 4.869224 1.371987 2.342370 2.723933 3.672041 2.325403 7.166928 6.257909 4.246275 4.747975 3.701122 0.000000 4.631236 7.860954 4.741730 8.265036 3.715567 9.828602 6.576300 5.989947 6.249404 7.042002 1.411683 2.461367 6.887527 5.843498 7.082416 8.540070 0.000000 1.829474 6.472103 2.956228 6.586899 2.551277 8.402236 5.128722 4.314813 4.988939 5.273582 2.458431 1.426839 6.088389 4.289282 5.212194 7.033236 2.805823 0.000000 6.777194 4.245244 5.410441 6.528681 4.843829 6.351656 3.812397 5.013901 2.457078 6.262511 6.042814 5.698609 1.411421 2.826423 7.579496 5.615101 7.108181 6.520424 0.000000 4.836863 4.761841 4.511194 6.505677 4.056946 7.043091 3.828024 4.547331 2.454596 5.875259 5.252717 4.560098 2.821633 1.409225 6.909693 5.996571 6.118873 4.894840 2.445715 0.000000 5.410009 6.186865 3.975451 6.850750 2.786392 8.040314 5.103857 4.788792 4.902795 5.866951 1.515439 2.554653 5.252247 5.078675 6.273992 6.891581 2.546950 3.849988 5.701346 5.556759 0.000000 6.164867 5.025244 5.453487 7.109426 4.852174 7.248483 4.330926 5.321461 2.841439 6.650792 5.861926 5.439582 2.448345 2.450975 7.831375 6.369251 6.748164 5.999027 1.413891 1.415946 5.845635 0.000000 4.079608 8.463563 5.068804 8.714732 4.269855 10.443233 7.123722 6.423987 6.793686 7.415123 2.461337 2.851331 7.599778 6.136793 7.292017 9.102703 1.413152 2.431626 7.779035 6.373430 3.851663 7.207954 0.000000 2.749472 7.851174 4.339285 7.968360 3.820273 9.800130 6.499371 5.712545 6.245520 6.641546 2.850893 2.477536 7.245548 5.449530 6.459177 8.432768 2.446435 1.406782 7.510206 5.810325 4.366322 6.859419 1.411749 0.000000 7.051294 2.631737 4.840939 4.966674 4.544256 4.478465 2.696645 4.026365 2.168755 4.994830 6.169541 5.765394 1.094478 3.433893 6.428754 3.897690 7.470330 6.817854 2.183729 3.915832 5.548247 3.444563 8.298391 8.009098 0.000000 3.123579 3.930256 2.773041 4.949357 2.864820 6.076342 2.768012 2.910476 2.186346 4.108650 4.692292 3.522853 3.443480 1.095269 4.938628 4.837419 5.681626 3.667907 3.921568 2.170211 5.261100 3.439840 5.767522 4.875223 4.341253 0.000000 3.764715 4.819259 2.574289 3.296964 3.823223 5.618284 4.134844 2.762483 5.206717 2.162429 5.643394 4.421711 6.514363 5.287529 1.102022 4.440495 6.612496 4.474667 7.638095 6.623112 6.192276 7.689813 6.630369 5.669319 6.783127 4.535590 0.000000 5.536590 4.763556 3.884974 2.528660 5.126266 4.750812 4.584121 3.449686 5.937603 2.141980 7.084591 5.972143 7.093342 6.343282 1.101095 3.897431 8.162749 6.223265 8.370478 7.742773 7.353456 8.659077 8.326478 7.444843 7.116515 5.750485 1.817358 0.000000 5.083854 4.810997 3.038616 3.039016 4.051271 5.259946 4.336935 3.015616 5.596564 2.159258 5.688682 4.784880 6.692515 6.047102 1.106491 4.227711 6.753475 5.250240 7.944184 7.410520 5.865578 8.261935 7.070854 6.407329 6.710480 5.542924 1.770803 1.789391 0.000000 5.726090 8.593946 5.668881 9.074290 4.575586 10.538310 7.358530 6.848934 6.990081 7.898726 2.165425 3.450618 7.467291 6.675579 7.964871 9.294731 1.095454 3.901273 7.610434 6.852987 2.741330 7.315998 2.176621 3.437800 7.982805 6.625781 7.568038 9.045973 7.547169 0.000000 7.845713 4.921198 6.388541 7.291301 5.765984 6.837952 4.684426 5.940745 3.447124 7.137775 6.790882 6.604179 2.174729 3.922194 8.495783 6.266637 7.822271 7.494782 1.095777 3.440709 6.277212 2.180171 8.584342 8.430391 2.515098 5.017332 8.624997 9.267411 8.812581 8.210371 0.000000 4.639083 5.699087 4.998645 7.254376 4.565530 7.949645 4.707396 5.232437 3.444263 6.527053 5.508086 4.787108 3.917097 2.170424 7.412620 6.865313 6.166870 4.820948 3.439998 1.095577 6.050227 2.181624 6.198822 5.558105 5.011160 2.490971 6.977066 8.241009 7.945821 6.932389 4.348646 0.000000 5.708295 6.041782 3.882481 6.405025 2.932354 7.654727 5.073079 4.601993 5.183905 5.467743 2.176409 2.940410 5.586411 5.558242 5.770060 6.554105 3.213730 4.259833 6.253843 6.241825 1.105898 6.558934 4.452059 4.880551 5.714624 5.676357 5.820797 6.810010 5.210424 3.400797 6.825180 6.812964 0.000000 5.488792 5.413793 3.793316 6.416766 2.567873 7.366139 4.382206 4.356008 4.023736 5.552697 2.166475 2.784744 4.213247 4.330435 6.215209 6.260552 3.339664 4.145770 4.644420 4.764888 1.103770 4.905617 4.539697 4.864252 4.503473 4.702906 6.209270 7.276356 5.944089 3.616311 5.192083 5.389992 1.767758 0.000000 6.295081 7.153088 5.072191 7.905440 3.863495 8.995536 6.112528 5.877857 5.797227 6.954051 2.168060 3.467992 5.974469 5.943384 7.345669 7.895255 2.647246 4.621387 6.250657 6.237111 1.103293 6.378528 4.055366 4.867739 6.244046 6.195515 7.262133 8.419742 6.884219 2.384570 6.695031 6.680961 1.789240 1.803049 0.000000 6.887601 6.089129 6.452050 8.200031 5.777094 8.273509 5.426655 6.398009 3.937280 7.736429 6.501140 6.201918 3.442380 3.443135 8.891718 7.439207 7.231198 6.673755 2.182043 2.182734 6.507571 1.095849 7.644632 7.376460 4.353238 4.342633 8.705113 9.726587 9.316548 7.717993 2.515345 2.515175 7.315446 5.601862 6.904836 0.000000 4.920159 9.553556 6.148040 9.789777 5.364223 11.537511 8.210902 7.512046 7.837428 8.480242 3.451883 3.946286 8.605183 7.124327 8.290629 10.195985 2.182485 3.423133 8.696111 7.250285 4.728352 8.054998 1.094957 2.171969 9.320977 6.752339 7.592009 9.303644 8.044232 2.512820 9.465066 6.979409 5.332967 5.466160 4.741121 8.393782 0.000000 2.832148 8.559813 5.049420 8.574063 4.712991 10.473574 7.218131 6.397894 6.965061 7.241320 3.944429 3.461436 8.028457 6.034788 6.948148 9.101703 3.443931 2.168788 8.249795 6.338468 5.459808 7.479021 2.186015 1.093753 8.844735 5.344049 6.045723 7.857013 6.981010 4.349824 9.200291 5.928417 5.957104 5.932753 5.942224 7.940661 2.514989 0.000000 8.501148 3.262849 6.025938 2.509383 6.837779 1.016840 4.401188 4.671347 5.663818 3.855129 9.075231 8.206798 6.030864 6.758489 4.831541 2.066127 10.450116 8.968256 7.357978 7.956982 8.700798 8.228376 11.034386 10.361934 5.473694 6.836332 5.746897 4.582690 5.277710 11.169040 7.852486 8.828489 8.222903 8.107187 9.668205 9.262234 12.122935 11.005251 0.000000 8.559408 2.514955 6.075957 3.267557 6.635880 1.016768 3.872431 4.674355 4.791485 4.386571 8.836763 8.056900 4.812878 5.998962 5.700063 2.068474 10.236709 8.914802 6.030809 7.004322 8.352692 7.028172 10.903328 10.304776 4.148008 6.336524 6.482293 5.730550 6.170349 10.907506 6.385009 7.955787 8.043673 7.577854 9.255312 7.996117 11.997131 11.002545 1.775948 0.000000 C18H16ClN5 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 0 321.6790999999998 AuxInfo=1/0/N:21,15,22,19,20,23,17,13,14,24,11,10,9,18,12,8,7,16,1,6,4,2,5,3/E:(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.2,24.2/rA:40ClN2N2N2N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s2;s3s7;s7;s4s8;;s5s11;s9;s9;s10;s2s4s6;s11;s1s12;s13;s14;s11;s19s20;s17;s18s23;s13;s14;s15;s15;s15;s17;s19;s20;s21;s21;s21;s22;s23;s24;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3000536 0.1638110 0.1326065 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83172 LenC2= 14137 LenP2D= 44007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.14D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 272 272 272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1427.56627829634 -1427.56920777515 -0.002929478805 -1427.71924290285 -0.150035127701 -1427.32686304122 0.392379861631 -1427.90992686747 -0.583063826258 -1427.91534211062 -0.005415243148 -1427.93125458199 -0.015912471374 -1427.93242651214 -0.001171930141 -1427.93263432701 -0.000207814869 -1427.93266596812 -0.000031641111 -1427.93257491736 0.000091050757 -1427.93257394766 0.000000969703 -1427.93257551463 -0.000001566969 -1427.93257564162 -0.000000126992 -1427.93257571232 -0.000000070703 -1427.93257571612 -0.000000003803 -1427.93257571663 -0.000000000509 -1427.93257571668 -0.000000000044 -1427.93257571673 -0.000000000053 -1427.93257571668 0.000000000053 -1427.93257572 20 1.421896757887e+03 -7.495273551259e+03 2.570405718825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943314. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 2.09D+03 2.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 3.84D+02 3.06D+00. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.73D+00 1.06D-01. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 9.04D-04 2.24D-03. 95 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.92D-07 3.46D-05. 17 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.70D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.88D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.744 -19.702 249.573 11.224 13.356 184.748 933.742 -65.167 471.908 38.246 57.193 367.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4823.700S 2018-03-24T16:15:20.000+01:00 -100.70169 -14.04424 -14.03988 -14.02744 -14.00430 -14.00223 -10.01147 -9.97103 -9.96720 -9.96388 -9.94870 -9.94086 -9.92937 -9.91999 -9.91962 -9.91699 -9.91212 -9.90549 -9.90387 -9.90381 -9.90330 -9.90211 -9.88916 -9.88689 -9.18059 -7.00647 -6.99300 -6.99182 -0.94650 -0.92615 -0.84043 -0.82767 -0.81208 -0.77374 -0.76727 -0.75003 -0.70776 -0.69064 -0.68166 -0.67217 -0.65445 -0.63251 -0.62009 -0.58675 -0.57334 -0.54605 -0.53592 -0.53360 -0.52700 -0.50195 -0.48309 -0.47282 -0.45199 -0.45135 -0.44398 -0.42586 -0.41214 -0.40731 -0.39571 -0.39259 -0.38174 -0.37675 -0.37628 -0.37046 -0.36433 -0.36287 -0.35115 -0.35040 -0.34750 -0.33850 -0.32946 -0.32504 -0.31732 -0.31564 -0.30562 -0.29992 -0.28604 -0.28277 -0.27263 -0.26581 -0.26491 -0.23574 -0.22331 -0.22199 -0.22023 -0.20783 -0.19955 -0.16727 -0.11498 -0.07623 -0.04431 -0.04041 -0.03279 -0.02576 -0.01757 -0.01081 0.06216 0.07495 0.08960 0.09942 0.10104 0.10390 0.10786 0.11247 0.11379 0.13134 0.13442 0.13684 0.14157 0.14380 0.14996 0.15994 0.16130 0.16671 0.16828 0.17224 0.18040 0.18685 0.18767 0.18971 0.20484 0.21234 0.21454 0.22097 0.22639 0.23242 0.23700 0.24938 0.25245 0.25596 0.25939 0.26357 0.26638 0.27495 0.27585 0.28510 0.28633 0.29038 0.29778 0.30448 0.31409 0.31846 0.32548 0.32851 0.34132 0.34887 0.35010 0.35303 0.35639 0.36238 0.36478 0.36798 0.36880 0.37325 0.37715 0.38261 0.38444 0.39176 0.39608 0.39697 0.40036 0.40566 0.41254 0.41519 0.41960 0.42216 0.42628 0.43238 0.43926 0.44585 0.46154 0.46558 0.47181 0.47869 0.48788 0.49863 0.50405 0.50973 0.51506 0.53301 0.54441 0.55426 0.55677 0.55893 0.57401 0.58109 0.58932 0.60691 0.61148 0.61654 0.62403 0.63337 0.64038 0.65359 0.67093 0.67606 0.68768 0.69274 0.70139 0.71022 0.72641 0.73521 0.75001 0.75499 0.77089 0.77451 0.79067 0.80184 0.82208 0.84685 0.86563 0.87747 0.89278 0.90262 0.90812 0.91902 0.92417 0.93151 0.93756 0.94032 0.96944 0.98765 0.99688 1.00886 1.05151 1.05824 1.06794 1.07266 1.09028 1.09738 1.10904 1.12595 1.13067 1.14577 1.15323 1.16949 1.18236 1.18762 1.18955 1.24364 1.25068 1.27595 1.28749 1.31025 1.32345 1.34742 1.42063 1.42638 1.45580 1.47855 1.52078 1.55065 5.89733 5.91516 5.95395 8.84223 22.27293 22.31020 22.44168 22.46885 22.54186 22.55735 22.56012 22.56971 22.61411 22.62841 22.64526 22.66617 22.67228 22.68463 22.68993 22.73054 22.77525 22.78448 31.44326 31.47862 31.53378 31.54348 31.58650 217.74631 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 Cl N N N 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 -0.039938 -0.082266 -0.055974 -0.065796 -0.102663 -0.577746 0.077670 -0.071132 0.397261 0.128888 0.350181 0.178365 -0.382732 -0.377731 -0.764778 -0.076975 -0.406031 -0.208308 -0.236354 -0.236809 -0.797076 -0.239094 -0.224182 -0.239755 0.253370 0.259088 0.262620 0.239474 0.238362 0.240099 0.225034 0.229974 0.236882 0.265453 0.213395 0.227809 0.233954 0.256485 0.336130 0.334847 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N N C C C C C C C C C C C C C C C C C C -0.039938 -0.082266 -0.055974 -0.065796 -0.102663 0.093231 0.077670 -0.071132 0.397261 0.128888 0.350181 0.178365 -0.129362 -0.118644 -0.024324 -0.076975 -0.165932 -0.208308 -0.011320 -0.006834 -0.081345 -0.011285 0.009772 0.016731 0.00000 1.28241230e-01 3.28221845e-01 7.32879549e-01 4.19743850e+02 -1.97023621e+01 2.49573226e+02 1.12244622e+01 1.33560468e+01 1.84748316e+02 -7.4590 -1.9352 0.0015 0.0015 0.0023 2.8486 20.2601 30.0456 34.6041 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2259 30.0379 34.5428 51.5933 65.4202 71.3235 97.2824 106.5042 120.9611 128.0893 160.3495 180.1398 203.8569 205.5797 226.0951 231.5811 255.1458 265.7765 310.1491 314.1222 332.0845 373.7295 393.8135 404.3542 411.4530 474.1470 477.1798 505.4001 511.3712 527.3492 532.0466 542.2119 550.1398 566.2326 594.0864 605.8789 617.7235 645.6294 663.6716 697.0177 706.5422 731.9583 767.6608 774.8769 784.0455 801.2833 824.7153 843.3419 853.3841 880.4677 895.2663 927.1256 966.3148 969.2787 979.5972 988.5656 989.6317 994.2563 997.4763 1028.2931 1041.7156 1045.7970 1063.3930 1076.1428 1085.3009 1112.3347 1133.7808 1171.9816 1172.3348 1187.2119 1191.4993 1231.4441 1255.9656 1279.8103 1316.2195 1334.3087 1353.4378 1367.2464 1372.5113 1381.7793 1392.2692 1397.9886 1401.7143 1431.7116 1439.1897 1440.9418 1450.6858 1452.0921 1470.6323 1475.8363 1477.3634 1492.4731 1535.6755 1558.3155 1585.7735 1591.8478 1606.6376 1611.6716 2986.1494 2994.2307 3067.3252 3079.7938 3096.3144 3124.8182 3126.8159 3134.2696 3134.4013 3146.4160 3153.4313 3157.9381 3168.3295 3173.2431 3553.3391 3713.1410 6.2944 5.4016 4.8593 4.3754 5.0547 4.5498 3.9699 1.1267 3.5609 1.1625 5.4778 7.0744 4.4774 3.5170 4.6162 6.6127 8.3303 3.6433 5.6010 3.9848 4.2483 5.0496 5.1455 2.9906 6.0463 3.9259 5.7772 1.2266 4.0038 4.1425 4.8438 4.8831 1.0687 6.2342 4.9851 3.8322 6.0233 7.0761 6.6002 2.4788 3.0803 4.9289 2.2966 1.2675 7.0804 5.9890 5.9027 5.5100 1.2570 5.8004 1.3342 1.4577 2.5785 1.4616 1.4012 2.9967 3.5055 1.6449 1.4410 2.0982 1.6249 1.5673 2.1573 2.0309 1.6215 3.5057 2.8297 1.6441 1.0824 1.8565 1.1178 4.6664 2.1645 6.7410 1.5479 3.9142 7.8888 5.6982 5.5377 6.4379 1.3235 1.2436 2.6381 1.9047 1.9152 1.5587 1.4207 1.2481 3.2134 1.7945 1.1606 2.9877 4.2620 6.3697 6.0504 6.1119 1.9146 3.5766 1.0368 1.0395 1.0958 1.0920 1.1007 1.0847 1.1020 1.0883 1.0872 1.0935 1.0925 1.0963 1.1004 1.0987 1.0441 1.1059 0.0015 0.0029 0.0034 0.0069 0.0127 0.0136 0.0221 0.0075 0.0307 0.0112 0.0830 0.1353 0.1096 0.0876 0.1390 0.2089 0.3195 0.1516 0.3174 0.2317 0.2760 0.4155 0.4702 0.2881 0.6031 0.5200 0.7750 0.1846 0.6169 0.6787 0.8079 0.8458 0.1906 1.1777 1.0366 0.8288 1.3542 1.7378 1.7128 0.7095 0.9060 1.5559 0.7974 0.4484 2.5644 2.2656 2.3654 2.3089 0.5393 2.6493 0.6300 0.7382 1.4186 0.8090 0.7922 1.7255 2.0228 0.9581 0.8447 1.3072 1.0389 1.0099 1.4373 1.3857 1.1253 2.5556 2.1431 1.3305 0.8765 1.5417 0.9349 4.1693 2.0117 6.5052 1.5799 4.1059 8.5140 6.2760 6.1463 7.2422 1.5116 1.4320 3.0539 2.3004 2.3373 1.9068 1.7615 1.5505 4.0947 2.3029 1.4924 3.9210 5.9219 9.1134 8.9643 9.1250 2.9119 5.4735 5.4472 5.4908 6.0744 6.1023 6.2174 6.2404 6.3481 6.2990 6.2929 6.3784 6.4006 6.4417 6.5085 6.5183 7.7675 8.9832 0.3147 0.1205 0.3660 0.5474 0.6717 0.3703 0.8541 0.8989 0.7892 0.6375 0.5283 14.3488 8.7621 0.7082 6.5312 1.9614 0.6926 4.5706 16.9440 2.1684 2.1876 8.5708 2.9904 1.1426 8.7384 2.7894 17.9406 273.1324 6.6902 5.0827 1.9423 2.9229 0.2502 5.4775 3.5290 11.1942 2.9276 4.6090 8.9075 41.0930 6.4517 14.6190 53.1883 52.1156 17.2984 12.4852 11.3338 21.0989 1.7446 10.0985 0.0960 3.8895 7.1390 0.5238 1.4535 6.5141 0.1681 4.5097 0.9063 7.4604 7.8867 13.4556 10.1041 4.7585 9.3512 9.0044 3.5673 3.0241 0.5703 7.2772 2.3206 16.5499 6.0926 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