Gaussian 09 GINC-KIMIK2019 CBGUSER 000286995 EM64L-G09RevD.01 15-Apr-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 341.6638999999997 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,25,24,9,10,11,13,12,8,1,7,6,5,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:41ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s2s6s8;s3s5s6;s4s5s7;s9;s10;s9;s10;s14;s15;s16;s17;s18s20;s19s21;s7;s1s24;s6;s14;s15;s16;s17;s7;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12883.inp" -scrdir="/scratch/" chk=000286995.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 000286995 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 35 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 11 12 13 8 12 13 11 12 26 13 24 31 9 10 11 14 16 15 17 18 27 19 28 20 29 21 30 22 32 23 33 22 34 23 35 36 37 25 38 39 40 41 1.7879 1.1981 1.2094 1.2171 1.5154 1.4296 1.4489 1.4281 1.4232 1.0188 1.3959 1.4807 1.0335 1.5191 1.5207 1.5732 1.4036 1.4026 1.4069 1.3992 1.3968 1.0965 1.3949 1.0924 1.3977 1.0895 1.3999 1.089 1.3982 1.0893 1.3999 1.0893 1.3984 1.0891 1.3964 1.0891 1.089 1.0889 1.5274 1.1164 1.1201 1.1066 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 11 11 12 13 13 24 5 5 5 9 9 10 8 8 14 8 8 15 2 2 6 3 3 5 4 4 5 9 9 18 10 10 19 9 9 20 10 10 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 7 7 7 25 25 38 1 1 1 24 24 40 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 13 13 12 26 26 24 31 31 9 10 11 10 11 11 14 16 16 15 17 17 6 8 8 5 6 6 5 7 7 18 27 27 19 28 28 20 29 29 21 30 30 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 25 38 39 38 39 39 24 40 41 40 41 41 111.6711 122.3837 125.8557 112.8687 124.6852 122.4348 117.9916 121.5064 116.0813 109.3582 114.0918 101.8475 113.5134 111.358 106.0216 119.2122 121.1736 119.6044 117.5269 122.8628 119.5853 123.3171 130.1352 106.5478 126.7928 126.1589 107.0475 120.2206 123.8284 115.9055 120.1478 119.7137 120.1244 120.1824 119.9293 119.8861 120.0145 121.1079 118.8768 119.994 120.9611 119.0423 120.1395 119.716 120.144 120.1089 119.8458 120.0451 120.2507 119.725 120.0243 120.3272 119.6113 120.0615 119.8368 120.1093 120.0537 119.7996 120.0303 120.1701 112.4229 107.3535 109.4556 110.8333 109.4349 107.1851 109.1516 107.9884 107.8592 111.5455 112.0752 108.072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 12 12 12 13 13 13 8 8 13 13 8 8 12 12 12 12 26 26 11 11 26 26 24 24 31 31 13 13 13 31 31 31 5 5 10 10 11 11 5 5 9 9 11 11 5 5 9 9 10 10 8 8 16 16 8 8 14 14 8 8 17 17 8 8 15 15 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 7 7 7 38 38 38 39 39 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 24 24 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 9 10 11 9 10 11 3 6 3 6 4 7 4 7 2 8 2 8 3 5 3 5 4 5 4 5 25 38 39 25 38 39 14 16 14 16 14 16 15 17 15 17 15 17 2 6 2 6 2 6 18 27 18 27 20 29 20 29 19 28 19 28 21 30 21 30 22 32 22 32 23 33 23 33 22 34 22 34 23 35 23 35 20 36 20 36 21 37 21 37 18 36 18 36 19 37 19 37 1 40 41 1 40 41 1 40 41 -116.9907 114.6698 0.9218 59.7553 -68.5841 177.6678 178.9409 -1.3634 2.3315 -177.9728 11.9451 -165.6949 -171.7866 10.5734 179.2766 -0.6931 -1.9245 178.1059 -179.0209 1.281 2.1493 -177.5489 10.256 -172.1989 165.7307 -16.7242 84.4034 -153.4539 -37.4341 -72.3914 49.7514 165.7712 -87.3038 91.5568 41.3564 -139.783 160.916 -20.2234 175.1987 -6.63 49.004 -132.8246 -73.5545 104.6168 179.8943 -0.1389 -63.6379 116.329 60.2788 -119.7544 179.7149 1.0772 0.8361 -177.8016 -179.7575 0.573 -0.9013 179.4292 178.7344 -0.7232 0.5007 -178.9569 -178.73 1.8634 -0.5948 179.9987 -0.2366 -179.9739 178.3954 -1.3418 -0.1081 -179.9862 179.3498 -0.5283 0.3693 -179.6527 -179.9538 0.0242 0.2996 -179.652 179.7175 -0.2341 -0.3004 179.8752 179.4357 -0.3887 -0.1906 179.8958 179.6872 -0.2264 0.2341 -179.9414 -179.7438 0.0806 0.0955 -179.9911 -179.9531 -0.0397 61.8031 -178.9485 -57.6146 -58.3461 60.9023 -177.7638 -176.3477 -57.0993 64.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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 41 41 41 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= 88982 LenC2= 15227 LenP2D= 48078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.90D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00304 0.00457 0.00621 0.00738 0.00922 0.01033 0.01324 0.01350 0.01499 0.01516 0.01811 0.02051 0.02066 0.02081 0.02085 0.02092 0.02102 0.02109 0.02110 0.02110 0.02115 0.02117 0.02120 0.02122 0.02127 0.02132 0.02269 0.02325 0.02757 0.04198 0.04499 0.05054 0.05453 0.05523 0.05699 0.06352 0.07556 0.09594 0.10248 0.12774 0.14267 0.15413 0.15863 0.15986 0.15991 0.15995 0.16000 0.16000 0.16000 0.16001 0.16006 0.16019 0.16041 0.16084 0.16121 0.20131 0.21736 0.21888 0.22002 0.22011 0.22021 0.22259 0.22561 0.22696 0.23584 0.23608 0.24336 0.24561 0.25153 0.25182 0.25280 0.25841 0.27141 0.28516 0.29959 0.30439 0.30693 0.31584 0.31891 0.32712 0.32957 0.33037 0.34086 0.34566 0.34861 0.34899 0.34905 0.34916 0.34919 0.34927 0.34940 0.35044 0.35175 0.37984 0.39107 0.39281 0.40626 0.41506 0.41636 0.41703 0.41820 0.42425 0.44591 0.45181 0.45346 0.45651 0.45868 0.45943 0.46044 0.46154 0.46320 0.48732 0.65261 0.78413 0.97697 1.03326 RFO step: Lambda=-2.76434534D-08. 1 2 0.00073941 0.00000038 0.00000029 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.57490 2.35580 2.38297 2.38723 2.85230 2.65236 2.72748 2.64782 2.66342 1.92974 2.59873 2.77006 1.94810 2.91972 2.91779 2.97060 2.67582 2.67826 2.67926 2.67381 2.66526 2.06453 2.66552 2.06828 2.66791 2.07200 2.66877 2.06865 2.67189 2.07008 2.67233 2.07004 2.67013 2.07010 2.66972 2.07017 2.07067 2.07039 2.89704 2.08415 2.09298 2.07959 2.07639 1.96082 2.13018 2.19219 1.98412 2.17181 2.12725 2.08696 2.07635 2.11513 1.94154 1.96337 1.76076 2.00870 1.92394 1.84622 2.10852 2.09522 2.07834 2.07083 2.12728 2.08124 2.20215 2.22470 1.85631 2.23722 2.18417 1.86179 2.10734 2.17055 2.00528 2.09949 2.08708 2.09639 2.10018 2.08992 2.09299 2.10537 2.10288 2.07483 2.10004 2.10397 2.07913 2.10204 2.08567 2.09542 2.09943 2.08697 2.09678 2.09488 2.09073 2.09755 2.09990 2.08632 2.09697 2.08619 2.09914 2.09785 2.08533 2.09950 2.09834 1.98836 1.88812 1.90032 1.92508 1.86837 1.89142 1.93063 1.84528 1.85068 1.94421 1.95115 1.93678 -2.06293 1.93744 -0.02245 1.07686 -1.20596 3.11734 3.13749 -0.00115 -0.00222 -3.14086 0.04867 -3.09764 -3.09498 0.04190 3.10548 -0.04312 -0.03530 3.09928 -3.10972 0.02904 0.03109 -3.11334 0.02581 -3.11088 3.06409 -0.07259 1.30064 -2.83514 -0.78308 -1.73528 0.41212 2.46418 -1.68259 1.40808 0.57651 -2.61601 2.66240 -0.53012 3.04654 -0.18987 0.79821 -2.43819 -1.33020 1.71658 -3.11106 0.03766 -1.05766 2.09106 1.12427 -2.01020 3.10302 -0.01602 0.01187 -3.10717 -3.09893 0.05825 -0.00739 -3.13339 3.07064 -0.05697 0.02131 -3.10630 -3.07054 0.08162 -0.02430 3.12786 -0.00849 -3.13880 3.11043 -0.01988 -0.00550 3.14090 3.12208 -0.01470 -0.00056 -3.13419 3.12570 -0.00793 0.01154 -3.13027 -3.14047 0.00091 0.00043 -3.14155 3.13068 -0.01130 -0.00747 3.13951 3.12928 -0.00692 0.00407 -3.13713 3.13767 -0.00353 0.00448 3.14068 -3.13690 -0.00070 1.10889 -3.12727 -0.94925 -1.01822 1.02880 -3.07637 -3.07255 -1.02553 1.15249 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00085 0.00077 0.00066 0.00059 0.00077 0.00070 -0.00025 0.00023 -0.00011 0.00036 -0.00016 0.00031 0.00014 0.00016 -0.00002 0.00000 -0.00014 -0.00017 0.00003 0.00000 0.00002 0.00001 0.00009 0.00008 -0.00002 0.00002 -0.00010 -0.00006 0.00002 -0.00003 0.00000 -0.00004 -0.00002 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 0.00001 0.00004 0.00007 0.00000 0.00002 -0.00002 -0.00006 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00007 0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00003 -0.00022 -0.00020 -0.00025 -0.00022 -0.00020 -0.00025 -0.00011 -0.00009 -0.00014 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00008 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00014 -0.00003 0.00000 0.00003 -0.00009 -0.00008 0.00010 -0.00008 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00004 -0.00009 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00009 0.00024 -0.00003 -0.00018 0.00002 0.00004 0.00004 0.00001 -0.00004 -0.00009 0.00005 -0.00016 -0.00031 -0.00021 0.00016 0.00002 0.00011 -0.00035 0.00028 -0.00069 -0.00006 -0.00023 0.00006 0.00014 0.00043 0.00057 0.00011 0.00046 0.00000 0.00037 -0.00024 0.00047 -0.00014 0.00039 0.00009 0.00035 0.00005 -0.00118 -0.00126 -0.00115 -0.00114 -0.00122 -0.00111 -0.00037 -0.00022 -0.00025 -0.00009 -0.00040 -0.00024 0.00087 0.00078 0.00066 0.00057 0.00082 0.00072 -0.00041 0.00006 -0.00029 0.00018 -0.00035 0.00012 0.00011 0.00010 -0.00005 -0.00005 -0.00011 -0.00012 0.00004 0.00003 0.00001 0.00000 0.00010 0.00009 -0.00003 0.00004 -0.00012 -0.00005 0.00004 -0.00001 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00007 0.00008 0.00000 0.00001 -0.00003 -0.00006 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00005 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00038 -0.00033 -0.00036 -0.00027 -0.00022 -0.00025 -0.00018 -0.00013 -0.00016 3.57488 2.35580 2.38296 2.38723 2.85233 2.65235 2.72753 2.64778 2.66340 1.92975 2.59874 2.77007 1.94808 2.91966 2.91787 2.97061 2.67581 2.67828 2.67927 2.67380 2.66526 2.06454 2.66551 2.06828 2.66790 2.07201 2.66878 2.06865 2.67189 2.07008 2.67234 2.07004 2.67014 2.07010 2.66972 2.07017 2.07068 2.07039 2.89700 2.08411 2.09303 2.07959 2.07638 1.96079 2.13016 2.19223 1.98414 2.17181 2.12724 2.08694 2.07634 2.11515 1.94168 1.96334 1.76076 2.00873 1.92385 1.84614 2.10862 2.09514 2.07833 2.07081 2.12730 2.08123 2.20215 2.22470 1.85631 2.23724 2.18414 1.86180 2.10739 2.17046 2.00533 2.09950 2.08709 2.09638 2.10020 2.08992 2.09299 2.10539 2.10285 2.07484 2.10004 2.10401 2.07909 2.10205 2.08567 2.09541 2.09942 2.08696 2.09679 2.09487 2.09074 2.09755 2.09991 2.08629 2.09698 2.08619 2.09913 2.09786 2.08532 2.09951 2.09834 1.98839 1.88804 1.90056 1.92505 1.86819 1.89144 1.93066 1.84533 1.85070 1.94417 1.95106 1.93683 -2.06309 1.93713 -0.02266 1.07702 -1.20594 3.11745 3.13714 -0.00087 -0.00291 -3.14092 0.04844 -3.09758 -3.09484 0.04232 3.10605 -0.04301 -0.03484 3.09928 -3.10935 0.02879 0.03156 -3.11348 0.02619 -3.11078 3.06444 -0.07254 1.29946 -2.83640 -0.78423 -1.73643 0.41090 2.46307 -1.68296 1.40786 0.57626 -2.61611 2.66201 -0.53036 3.04741 -0.18909 0.79887 -2.43762 -1.32938 1.71731 -3.11147 0.03772 -1.05795 2.09124 1.12391 -2.01008 3.10313 -0.01592 0.01182 -3.10722 -3.09904 0.05813 -0.00735 -3.13336 3.07065 -0.05697 0.02141 -3.10621 -3.07057 0.08167 -0.02443 3.12781 -0.00845 -3.13881 3.11048 -0.01989 -0.00553 3.14086 3.12207 -0.01472 -0.00059 -3.13419 3.12567 -0.00793 0.01161 -3.13018 -3.14048 0.00092 0.00040 3.14158 3.13070 -0.01131 -0.00751 3.13950 3.12926 -0.00692 0.00410 -3.13708 3.13767 -0.00351 0.00449 3.14067 -3.13690 -0.00072 1.10852 -3.12759 -0.94961 -1.01849 1.02858 -3.07662 -3.07273 -1.02566 1.15233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.004425 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.770684e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 25 25 11 12 13 8 12 13 11 12 26 13 24 31 9 10 11 14 16 15 17 18 27 19 28 20 29 21 30 22 32 23 33 22 34 23 35 36 37 25 38 39 40 41 1.8918 1.2466 1.261 1.2633 1.5094 1.4036 1.4433 1.4012 1.4094 1.0212 1.3752 1.4659 1.0309 1.545 1.544 1.572 1.416 1.4173 1.4178 1.4149 1.4104 1.0925 1.4105 1.0945 1.4118 1.0965 1.4123 1.0947 1.4139 1.0954 1.4141 1.0954 1.413 1.0954 1.4128 1.0955 1.0958 1.0956 1.533 1.1029 1.1076 1.1005 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 11 11 12 13 13 24 5 5 5 9 9 10 8 8 14 8 8 15 2 2 6 3 3 5 4 4 5 9 9 18 10 10 19 9 9 20 10 10 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 7 7 7 25 25 38 1 1 1 24 24 40 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 13 13 12 26 26 24 31 31 9 10 11 10 11 11 14 16 16 15 17 17 6 8 8 5 6 6 5 7 7 18 27 27 19 28 28 20 29 29 21 30 30 22 32 32 23 33 33 22 34 34 23 35 35 20 36 36 21 37 37 25 38 39 38 39 39 24 40 41 40 41 41 112.3465 122.0503 125.6031 113.6818 124.4358 121.8824 119.5741 118.9659 121.1878 111.2422 112.4928 100.8839 115.0899 110.2338 105.7804 120.8092 120.0473 119.0803 118.6499 121.884 119.2461 126.1737 127.4662 106.3587 128.1834 125.1439 106.6725 120.7419 124.3632 114.8944 120.2919 119.581 120.1145 120.3315 119.7439 119.9198 120.629 120.4862 118.8789 120.3236 120.5485 119.1252 120.4382 119.5 120.0587 120.2884 119.5743 120.1367 120.0276 119.7903 120.1806 120.3154 119.5372 120.1473 119.53 120.2718 120.1982 119.4807 120.2924 120.2262 113.9247 108.1815 108.8803 110.2989 107.0498 108.3703 110.6167 105.7269 106.0364 111.395 111.7927 110.9694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 12 12 12 13 13 13 8 8 13 13 8 8 12 12 12 12 26 26 11 11 26 26 24 24 31 31 13 13 13 31 31 31 5 5 10 10 11 11 5 5 9 9 11 11 5 5 9 9 10 10 8 8 16 16 8 8 14 14 8 8 17 17 8 8 15 15 9 9 27 27 10 10 28 28 9 9 29 29 10 10 30 30 14 14 32 32 15 15 33 33 16 16 34 34 17 17 35 35 7 7 7 38 38 38 39 39 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 13 13 13 13 24 24 24 24 24 24 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 9 10 11 9 10 11 3 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.6638999999997 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5.674293 1.465853 5.035484 5.450440 5.555702 6.113720 4.305733 2.455542 5.604432 6.850554 6.140391 5.204669 6.414541 7.676602 6.886309 6.252988 7.015334 7.421066 0.000000 1.891754 7.961695 4.917152 3.258350 4.459713 6.407815 2.514282 5.621601 6.221806 5.736068 6.767469 5.098263 3.186206 6.219473 6.985858 7.143724 5.050192 7.139482 7.553434 7.956525 5.810683 7.959510 7.040655 1.533046 0.000000 7.028035 2.719580 2.679846 5.579776 3.227997 1.021173 4.965162 3.374298 4.404078 4.270916 2.150415 2.132987 4.582004 5.760714 5.140251 4.382683 4.693209 6.825932 6.198307 5.714056 5.836241 6.813627 6.507589 6.424573 7.166419 0.000000 7.002103 4.751874 5.933818 2.605703 3.546811 5.140964 4.775339 2.772444 2.173916 2.689805 4.205748 4.885837 3.450503 1.092505 2.848066 3.432291 3.556263 2.174622 3.774128 3.917099 4.331669 3.440472 4.427340 5.405187 5.758448 6.137675 0.000000 8.397145 2.935340 6.285310 4.734442 4.204254 4.503142 6.321843 2.732011 2.767125 2.178944 3.152401 5.034243 4.989120 2.914120 1.094484 3.681792 3.435930 3.886404 2.174294 4.497200 3.915165 4.585153 3.440115 7.374995 7.685565 5.256184 2.894408 0.000000 8.201806 2.854118 4.429089 4.760079 3.319628 3.040372 5.155419 2.775848 2.188072 4.187550 2.532043 3.481224 4.314411 3.442030 4.642991 1.096456 5.350591 3.912638 6.044853 2.165781 6.604978 3.432374 6.904860 6.396932 7.460890 3.597820 4.347142 4.156368 0.000000 4.283097 4.557841 3.828779 2.993335 2.503691 3.691428 3.446361 2.812566 4.139139 2.185137 3.618537 3.155113 2.698108 4.553579 3.442127 5.316431 1.094681 5.941536 3.916144 6.546778 2.167416 6.815470 3.435126 4.370301 4.192357 4.477916 4.051494 4.349300 5.480522 0.000000 3.368238 5.862581 1.901089 3.235945 2.516428 3.830170 1.030889 4.025054 4.784880 4.827986 4.621445 2.422818 2.080144 5.478221 6.220485 5.267896 4.601023 6.475953 7.193762 6.298519 5.852434 6.844640 7.043462 2.185526 3.165109 4.422549 5.507860 6.689453 5.171984 3.698173 0.000000 8.946982 6.272516 7.690429 4.415204 5.472683 6.905860 6.419146 4.744419 3.439833 5.045558 5.939594 6.709139 5.277795 2.170438 4.900989 3.911756 6.045758 1.095439 5.779450 3.436846 6.775208 2.179610 6.661708 6.829099 7.421641 7.841479 2.498044 4.471660 5.008068 6.498863 7.185255 0.000000 9.114028 4.870290 7.959563 6.106590 5.967386 6.329215 7.817563 4.718285 5.083622 3.442480 5.138253 6.795574 6.537255 4.889605 2.171344 6.152989 3.916941 5.812211 1.095417 6.914293 3.436886 6.767023 2.180641 8.695079 8.581645 6.997401 4.377670 2.497134 6.618732 5.011519 8.239282 6.039831 0.000000 9.889150 4.998336 6.577655 5.929367 5.312472 5.513700 6.681418 4.740710 3.447048 5.978044 4.897469 5.750170 5.858810 3.920305 6.127664 2.174838 7.241786 3.437840 7.470958 1.095449 8.408965 2.180086 8.514825 7.610841 8.783355 6.054572 5.012523 5.387964 2.485620 7.462365 6.905237 4.346425 7.830746 0.000000 5.557288 5.980318 6.195771 4.878339 4.911173 5.769283 5.740551 4.757315 5.935676 3.440831 5.426947 5.539044 5.006183 6.007739 3.916308 7.241827 2.172548 7.342473 3.437264 8.385080 1.095487 8.432939 2.179566 6.345159 5.669177 6.422278 5.212644 5.010614 7.511457 2.485121 6.059870 7.659864 4.346706 9.370953 0.000000 10.228258 6.381132 7.958329 5.811662 6.156993 7.060603 7.227722 5.480996 3.936690 6.314996 6.212172 7.054678 6.259408 3.444186 6.237760 3.440681 7.526728 2.182154 7.375013 2.180526 8.491811 1.095752 8.429894 7.815807 8.786457 7.821513 4.345761 5.519967 4.335891 7.878690 7.773929 2.514990 7.600094 2.514840 9.447374 0.000000 7.958513 6.121145 7.937529 6.172701 6.244503 6.838003 7.600900 5.476689 6.308843 3.935357 6.027654 7.002796 6.555034 6.152275 3.443190 7.584539 3.443512 7.304062 2.182463 8.549470 2.180508 8.429269 1.095604 8.288010 7.763846 7.482481 5.353861 4.345681 7.976569 4.337924 8.003597 7.480600 2.516754 9.539179 2.514480 9.347954 0.000000 2.991304 8.012396 4.235165 3.861429 4.456691 6.151996 2.091404 5.849946 6.258812 6.495601 6.772631 4.748611 3.333428 6.518615 7.824752 6.781043 6.146164 7.257730 8.690279 7.492341 7.217154 7.717698 8.427353 1.102885 2.177087 6.787760 6.415681 8.318397 6.924787 5.244768 2.382390 7.708147 9.720078 8.106824 7.261021 8.472580 9.296308 0.000000 3.790396 7.541500 4.768330 2.612415 4.031313 6.112122 2.103837 5.136876 5.243620 5.697679 6.363511 4.818583 2.648948 5.178386 6.875853 5.904883 5.532573 5.796636 7.739458 6.452163 6.575260 6.407490 7.611178 1.107559 2.138364 6.937551 5.008372 7.301139 6.315767 4.861525 2.979405 6.104946 8.694326 7.189269 6.772716 7.115660 8.486960 1.792479 0.000000 2.432761 9.013637 5.925260 4.067668 5.496275 7.481816 3.462129 6.625853 7.104547 6.718957 7.823821 6.156775 4.160051 6.967925 7.911955 8.006145 6.033553 7.764669 8.426636 8.706876 6.694499 8.601309 7.883172 2.189094 1.100469 8.240137 6.477695 8.600688 8.379610 5.223713 4.107052 7.932485 9.423689 9.522873 6.490159 9.348652 8.542196 2.528902 2.479881 0.000000 2.436076 7.510846 5.108689 2.721113 4.187358 6.221467 2.769944 5.125966 5.744155 5.004255 6.379566 5.034498 2.947261 5.611964 6.165098 6.823285 4.262721 6.597918 6.625134 7.654342 4.904699 7.559515 6.077831 2.192774 1.098776 7.053120 5.007147 6.917337 7.233646 3.534089 3.547706 6.819183 7.630641 8.566592 4.782355 8.413980 6.768088 3.100979 2.533353 1.812123 0.000000 0.2631255 0.1595253 0.1394227 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= 280 280 280 280 280 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 88982 LenC2= 15219 LenP2D= 47940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.71D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1543.56190241416 -1543.10741944037 0.454482973793 -1543.92855722683 -0.821137786455 -1544.05116018188 -0.122602955058 -1544.07170846193 -0.020548280051 -1544.07792417281 -0.006215710877 -1544.07931354204 -0.001389369226 -1544.07936556165 -0.000052019609 -1544.07937677345 -0.000011211805 -1544.07944083271 -0.000064059263 -1544.07944091971 -0.000000086997 -1544.07944141602 -0.000000496308 -1544.07944180988 -0.000000393864 -1544.07944186113 -0.000000051250 -1544.07944186531 -0.000000004175 -1544.07944186551 -0.000000000199 -1544.07944186556 -0.000000000048 -1544.07944186561 -0.000000000050 -1544.07944187 18 1.538571194038e+03 -8.339948805454e+03 2.898190343461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41540260e-02 2.78237740e-01 6.11955580e-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 17 8 8 8 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 0.024148789 -0.006031062 -0.030430277 -0.067766335 -0.024061824 -0.022464296 0.060393005 0.024172499 -0.024428942 -0.015724082 -0.018002501 0.058682094 -0.000176723 -0.001729562 -0.015639218 0.001161173 -0.000715090 0.024077217 0.003925565 -0.005366154 0.002745023 0.010926885 0.002864959 -0.006682015 -0.001877225 -0.003207649 -0.002354385 -0.000119521 0.003589186 0.001443545 0.072984308 0.028296765 0.010501173 -0.058437285 -0.023437299 0.026693691 0.019838316 0.021881880 -0.059992144 0.003342679 -0.009186332 0.009642262 -0.006604509 0.005494157 -0.002510435 0.000666526 0.001288478 -0.006318901 0.007782026 0.000674863 -0.002405454 0.000955288 -0.001237323 0.008429822 -0.008439465 -0.003794362 0.001184647 -0.004479676 0.007931365 -0.004994381 0.008388418 -0.004071178 0.000736979 -0.006323384 0.007840258 0.004544957 -0.002280505 -0.010096714 0.004060366 -0.009914758 0.012178090 0.005469404 -0.014478145 -0.002769185 0.031510576 -0.000178987 -0.000199487 -0.001603296 -0.003345942 0.001479519 -0.002145748 -0.000944622 0.001321394 -0.000103258 -0.000188474 -0.000745983 -0.004102161 0.002470388 0.002160476 -0.000975113 -0.009063256 -0.000852556 0.001053411 -0.000072045 -0.000245386 0.004125463 -0.003928341 -0.001353889 0.000565556 -0.002371548 0.003090616 -0.002176163 0.003536218 -0.002477261 0.000964808 -0.002834621 0.003136699 0.002139044 -0.000425636 -0.004324577 0.001777991 -0.001679092 -0.007150789 0.001405366 0.003216858 -0.002874828 -0.009250978 -0.002019304 0.001426525 -0.002247816 -0.000062960 0.005103260 -0.000928415 0.072984308 0.016978534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1544.10112448744 -1544.10116278937 -0.000038301926 -1544.10125474210 -0.000091952732 -1544.10124719338 0.000007548722 -1544.10125674963 -0.000009556246 -1544.10125670536 0.000000044270 -1544.10125693478 -0.000000229420 -1544.10125695059 -0.000000015814 -1544.10125695174 -0.000000001144 -1544.10125695176 -0.000000000025 -1544.10125695186 -0.000000000103 -1544.10125695 11 1.537624231603e+03 -8.310009295151e+03 2.883731401678e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22405 0.97383 1.01269 1.07960 0.93034 1.79649 1.79792 1.79306 0.22839 0.22825 0.22850 0.83732 0.85571 0.79537 0.86537 0.89982 0.78346 1.13254 0.85910 0.97929 0.85685 1.06891 1.02095 1.28232 0.24091 0.33343 0.39435 1.13251 0.85920 0.97204 0.86146 1.06089 1.06759 1.25699 0.26062 0.37736 0.41275 1.13249 0.85917 0.96885 0.87587 1.24561 1.09150 1.05054 0.40964 0.39518 0.24105 1.15920 0.83092 0.81212 0.78238 0.97795 1.14905 0.95556 0.17484 0.41567 0.08316 1.15915 0.83103 0.82905 0.73179 0.99338 1.13186 1.00276 0.10397 0.42339 0.19639 1.15912 0.83116 0.82065 0.72668 0.97057 1.14555 1.00832 0.13751 0.42300 0.17547 1.17439 0.81359 0.72367 0.70460 0.76149 0.89807 0.89863 -0.04710 0.08429 0.02848 1.17436 0.81390 0.74917 0.41754 0.82027 0.85650 0.91545 0.09242 -0.04261 -0.24186 1.17437 0.81384 0.74952 0.42953 0.93428 0.85576 0.80027 -0.24780 -0.11440 0.17567 1.17454 0.81389 0.78768 0.27213 0.84016 0.74017 0.89729 0.05412 0.15966 0.15361 1.17445 0.81435 0.79301 0.11772 0.85784 0.79201 0.85508 0.04944 0.13412 0.17648 1.17445 0.81434 0.79243 0.11843 0.85132 0.80149 0.85008 0.07270 0.14293 0.04695 1.17439 0.81394 0.75720 0.55411 0.80478 0.89289 0.91454 0.14601 0.15781 0.10654 1.17437 0.81398 0.75248 0.55772 0.93097 0.91657 0.77108 0.18029 0.04360 0.20031 1.17437 0.81400 0.75117 0.56912 0.81223 0.87061 0.93509 0.17354 0.08676 0.19584 1.17437 0.81399 0.75114 0.56099 0.93142 0.90811 0.77924 0.18637 0.04257 0.22156 1.17440 0.81412 0.75370 0.54115 0.80758 0.86635 0.93699 0.16652 0.03761 0.16238 1.17441 0.81412 0.75441 0.53872 0.93367 0.90290 0.77093 0.09535 0.03045 0.23261 1.17440 0.81412 0.75364 0.53552 0.81210 0.88166 0.91527 0.19428 0.16397 -0.00088 1.17441 0.81412 0.75415 0.53771 0.93132 0.90468 0.77103 0.07315 0.06840 0.21878 1.17443 0.81414 0.75626 0.54399 0.80955 0.87663 0.91370 0.20495 0.13019 0.01815 1.17442 0.81415 0.75578 0.54308 0.90976 0.92199 0.76960 -0.02530 0.14818 0.23010 1.17430 0.81430 0.73542 0.59826 0.87896 0.89749 0.86625 0.11133 0.10155 0.15775 1.17447 0.81412 0.73664 0.76075 0.88206 0.87727 0.82309 0.20114 0.15531 0.13100 0.47929 0.16470 0.51266 0.20865 0.51333 0.21987 0.51781 0.24944 0.51655 0.24074 0.46877 0.15632 0.51597 0.25280 0.51574 0.25443 0.51581 0.25615 0.51569 0.25359 0.51570 0.25308 0.51558 0.25288 0.51161 0.24310 0.50624 0.24263 0.51010 0.22471 0.50773 0.19211 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 Cl O O O 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 -0.073992 -0.168648 -0.261406 -0.269905 -0.340845 -0.402776 -0.398038 -0.040111 0.444862 0.428971 0.106744 0.235515 0.334881 -0.322211 -0.341377 -0.382723 -0.369763 -0.260780 -0.247569 -0.244083 -0.247740 -0.241987 -0.241757 -0.335621 -0.555843 0.356010 0.278682 0.266803 0.232749 0.242710 0.374915 0.231230 0.229822 0.228035 0.230727 0.231213 0.231547 0.245287 0.251127 0.265190 0.300156 0.00000 -1.29305769e-01 5.70815985e-01 4.66705403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3287 1.4509 1.1862 1.9027 -158.8793 -138.3491 -145.8475 1.2202 1.0467 -1.5411 -11.1873 9.3429 1.8444 1.2202 1.0467 -1.5411 -178.1456 -10.4787 -36.2247 -62.1166 57.6415 64.3418 -39.4194 20.1762 15.8364 23.4006 -6671.8173 -3059.4456 -1765.9534 261.7399 -58.2936 35.9668 -96.6522 -89.2017 39.9573 -1402.6950 -1339.9513 -892.4491 66.1472 -61.6834 -28.8004 0 -1544.101257 9.002E-9 1.237E-5 -8.3175148,6.9462212,1.3712936,0.9071599,0.7781713,-1.1458054 C01 [X(C18H16Cl1N3O3)] -0.1293058 0.570816 0.4667054 @ -0.000001317 -0.000006269 0.000007193 0.000005090 -0.000021833 -0.000007064 -0.000000018 0.000022403 -0.000004343 0.000009679 0.000011033 0.000000315 -0.000007210 0.000004173 -0.000027166 0.000000037 0.000000801 0.000023090 0.000032722 0.000014048 -0.000006991 0.000011233 0.000041342 0.000004337 0.000004748 -0.000022565 0.000002907 0.000012031 -0.000022289 0.000010111 0.000001057 0.000042090 -0.000010428 0.000004780 -0.000065491 0.000005541 -0.000003082 -0.000031966 0.000013260 -0.000012240 0.000008936 -0.000006971 -0.000001754 -0.000008086 -0.000008743 -0.000008292 0.000011528 -0.000001849 -0.000011778 0.000007249 -0.000000992 0.000001882 0.000004401 -0.000008250 -0.000004756 0.000006466 -0.000001599 0.000008606 -0.000001768 -0.000016331 -0.000008305 0.000000541 0.000005316 -0.000002310 0.000001143 -0.000002557 -0.000001342 -0.000002092 0.000000883 -0.000012697 -0.000006831 0.000003199 0.000002546 0.000012122 0.000007344 0.000006216 -0.000002663 -0.000006064 -0.000006031 0.000002605 -0.000002175 -0.000003282 0.000002526 -0.000005544 0.000007048 -0.000002035 -0.000008355 0.000002412 -0.000001229 0.000003371 -0.000002302 -0.000003646 0.000006840 -0.000004543 0.000004019 -0.000005509 -0.000005372 0.000003785 -0.000002777 0.000003469 0.000001972 -0.000008749 -0.000000890 0.000001035 0.000006100 -0.000002911 0.000003408 -0.000008536 -0.000004015 0.000000903 0.000002377 -0.000003847 -0.000015715 0.000006133 0.000008529 0.000000168 0.000031259 -0.000003569 0.000003283 0.000010410 -0.000010223 0.000002497 0.000001008 341.6638999999997 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,25,24,9,10,11,13,12,8,1,7,6,5,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:41ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s2s6s8;s3s5s6;s4s5s7;s9;s10;s9;s10;s14;s15;s16;s17;s18s20;s19s21;s7;s1s24;s6;s14;s15;s16;s17;s7;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000286995 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H16ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.6638999999997 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,25,24,9,10,11,13,12,8,1,7,6,5,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:41ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s2s6s8;s3s5s6;s4s5s7;s9;s10;s9;s10;s14;s15;s16;s17;s18s20;s19s21;s7;s1s24;s6;s14;s15;s16;s17;s7;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13813.inp" -scrdir="/scratch/" chk=000286995-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 000286995 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 35 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000222 0.000050 0.137414 0.026509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.548017e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2344.5523588603 290 676 290 93 93 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 41 41 41 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 0 341.6638999999997 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,25,24,9,10,11,13,12,8,1,7,6,5,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:41ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s2s6s8;s3s5s6;s4s5s7;s9;s10;s9;s10;s14;s15;s16;s17;s18s20;s19s21;s7;s1s24;s6;s14;s15;s16;s17;s7;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.262400 0.000000 4.745939 4.690387 0.000000 4.565011 5.427783 4.282118 0.000000 4.993205 3.598288 2.397584 2.354367 0.000000 6.463541 2.362065 2.371236 4.593749 2.256452 0.000000 3.258849 5.953486 2.722391 2.334117 2.375991 4.210540 0.000000 6.249277 2.531666 3.646880 2.897077 1.509375 2.382247 3.788349 0.000000 7.197670 3.143020 4.642960 3.100405 2.520961 3.478762 4.385915 1.545048 0.000000 6.263838 3.079053 4.606639 3.202322 2.538778 3.377908 4.484290 1.544028 2.606602 0.000000 7.079844 1.246636 3.554490 4.372405 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4.744420 3.439834 5.045559 5.939594 6.709139 5.277795 2.170439 4.900990 3.911756 6.045759 1.095440 5.779451 3.436847 6.775208 2.179610 6.661708 6.829099 7.421641 7.841479 2.498044 4.471660 5.008069 6.498864 7.185256 0.000000 9.114028 4.870290 7.959563 6.106589 5.967387 6.329215 7.817563 4.718285 5.083622 3.442480 5.138252 6.795573 6.537255 4.889604 2.171343 6.152989 3.916941 5.812211 1.095417 6.914293 3.436886 6.767022 2.180641 8.695079 8.581645 6.997401 4.377670 2.497133 6.618732 5.011519 8.239282 6.039831 0.000000 9.889150 4.998336 6.577655 5.929367 5.312472 5.513699 6.681418 4.740710 3.447047 5.978044 4.897469 5.750170 5.858810 3.920305 6.127664 2.174838 7.241786 3.437840 7.470959 1.095449 8.408965 2.180086 8.514825 7.610841 8.783355 6.054572 5.012523 5.387965 2.485620 7.462364 6.905237 4.346425 7.830746 0.000000 5.557288 5.980317 6.195771 4.878338 4.911172 5.769283 5.740551 4.757314 5.935676 3.440830 5.426946 5.539043 5.006183 6.007738 3.916308 7.241827 2.172547 7.342473 3.437264 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8.427352 1.102885 2.177086 6.787761 6.415681 8.318397 6.924788 5.244767 2.382390 7.708147 9.720078 8.106824 7.261021 8.472580 9.296308 0.000000 3.790396 7.541500 4.768330 2.612415 4.031312 6.112123 2.103837 5.136876 5.243620 5.697679 6.363511 4.818583 2.648947 5.178386 6.875853 5.904883 5.532573 5.796635 7.739458 6.452163 6.575259 6.407490 7.611177 1.107560 2.138364 6.937552 5.008371 7.301138 6.315767 4.861524 2.979406 6.104946 8.694326 7.189269 6.772716 7.115659 8.486960 1.792480 0.000000 2.432761 9.013637 5.925260 4.067668 5.496275 7.481816 3.462129 6.625853 7.104547 6.718957 7.823821 6.156775 4.160051 6.967925 7.911955 8.006145 6.033553 7.764669 8.426636 8.706876 6.694499 8.601310 7.883171 2.189094 1.100470 8.240138 6.477696 8.600687 8.379610 5.223713 4.107052 7.932486 9.423689 9.522874 6.490158 9.348652 8.542196 2.528901 2.479881 0.000000 2.436077 7.510847 5.108689 2.721113 4.187357 6.221467 2.769944 5.125966 5.744155 5.004255 6.379566 5.034498 2.947261 5.611964 6.165098 6.823285 4.262721 6.597918 6.625134 7.654342 4.904698 7.559514 6.077830 2.192775 1.098776 7.053120 5.007146 6.917336 7.233646 3.534089 3.547706 6.819183 7.630641 8.566592 4.782355 8.413980 6.768088 3.100979 2.533352 1.812124 0.000000 C18H16ClN3O3 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 0 341.6638999999997 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,25,24,9,10,11,13,12,8,1,7,6,5,2,4,3/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1/rA:41ClO1O1O1NNNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s8;s2s6s8;s3s5s6;s4s5s7;s9;s10;s9;s10;s14;s15;s16;s17;s18s20;s19s21;s7;s1s24;s6;s14;s15;s16;s17;s7;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2631254 0.1595253 0.1394227 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= 88982 LenC2= 15219 LenP2D= 47940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.71D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 280 280 280 280 280 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1543.57552685916 -1542.89951154314 0.676015316019 -1543.72129404436 -0.821782501222 -1544.07851033299 -0.357216288635 -1544.07545671781 0.003053615189 -1544.07521199537 0.000244722436 -1544.10077663495 -0.025564639584 -1544.10123477356 -0.000458138607 -1544.10125668401 -0.000021910445 -1544.10122939939 0.000027284619 -1544.10122552922 0.000003870166 -1544.10123094170 -0.000005412477 -1544.10123084963 0.000000092073 -1544.10123099384 -0.000000144217 -1544.10123100713 -0.000000013285 -1544.10123100746 -0.000000000333 -1544.10123100759 -0.000000000134 -1544.10123100757 0.000000000020 -1544.10123101 18 1.537624427006e+03 -8.310009423288e+03 2.883731406414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563297. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 4.13D+02 8.45D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.93D+02 3.41D+00. 123 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 5.61D-01 9.16D-02. 123 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 5.33D-04 1.46D-03. 101 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.65D-07 2.86D-05. 21 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.44D-11 2.53D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.77D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 617 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.273 15.391 223.316 18.061 -9.934 201.587 449.653 22.838 384.953 55.575 -40.775 412.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5863.500S 2018-04-15T22:53:36.000+02:00 -100.68809 -18.78506 -18.78068 -18.75090 -14.07799 -14.07722 -14.03597 -10.07377 -10.04890 -10.04476 -9.99933 -9.96081 -9.95848 -9.93208 -9.93019 -9.91588 -9.91445 -9.91352 -9.91289 -9.91270 -9.91238 -9.91170 -9.91069 -9.90995 -9.90842 -9.16677 -6.99244 -6.97900 -6.97874 -1.02258 -0.99131 -0.97834 -0.92489 -0.87215 -0.85505 -0.79420 -0.78190 -0.77024 -0.73614 -0.68933 -0.68626 -0.68267 -0.67875 -0.65586 -0.64001 -0.60132 -0.58515 -0.55917 -0.55797 -0.54731 -0.53939 -0.53356 -0.51205 -0.49696 -0.48698 -0.46829 -0.45403 -0.44671 -0.43218 -0.42239 -0.41800 -0.41556 -0.40992 -0.40508 -0.39977 -0.39338 -0.39277 -0.38424 -0.38156 -0.37770 -0.37430 -0.37076 -0.36718 -0.35459 -0.33492 -0.33156 -0.32708 -0.32145 -0.31569 -0.30699 -0.30466 -0.27743 -0.27346 -0.25920 -0.25651 -0.25427 -0.24611 -0.24315 -0.23755 -0.23256 -0.23093 -0.22696 -0.21896 -0.08845 -0.05670 -0.05195 -0.04694 -0.03737 -0.03404 -0.02806 0.00779 0.04060 0.06142 0.07537 0.07979 0.08503 0.08925 0.09109 0.10023 0.10357 0.10948 0.11735 0.12638 0.12769 0.13354 0.13534 0.13663 0.14265 0.14971 0.15190 0.15650 0.16166 0.16831 0.17192 0.17463 0.18423 0.19603 0.20218 0.20627 0.21728 0.22136 0.22667 0.23139 0.24081 0.24828 0.25057 0.25310 0.25936 0.26086 0.26204 0.26730 0.27473 0.27922 0.29005 0.29556 0.30085 0.30448 0.31667 0.32124 0.32640 0.32781 0.33574 0.33951 0.34638 0.35238 0.35365 0.35881 0.36383 0.36639 0.36967 0.37461 0.38244 0.38565 0.39399 0.40426 0.40833 0.40986 0.41627 0.41900 0.42129 0.43111 0.43848 0.44640 0.46291 0.46684 0.47037 0.47428 0.47683 0.47928 0.48819 0.49462 0.50921 0.51628 0.51926 0.53292 0.55305 0.55784 0.56225 0.58677 0.58915 0.60132 0.60325 0.61399 0.61644 0.62961 0.63701 0.64826 0.64965 0.65556 0.66747 0.67977 0.69223 0.70167 0.71780 0.72545 0.72716 0.73994 0.74854 0.75751 0.78104 0.78427 0.79349 0.80760 0.81528 0.83662 0.84694 0.86409 0.86885 0.87376 0.90587 0.90874 0.91388 0.91915 0.92815 0.93917 0.94838 0.95445 0.96546 0.96950 0.98089 0.99733 1.00779 1.02818 1.03835 1.05485 1.06807 1.08875 1.09430 1.10119 1.11959 1.13011 1.13422 1.14390 1.15608 1.18625 1.19352 1.22297 1.25003 1.28690 1.32694 1.37650 1.38421 1.41008 1.45857 1.48172 1.52810 1.53820 1.57365 1.62026 1.72371 1.78909 5.90156 5.90810 5.92353 8.64082 22.27959 22.36163 22.38411 22.40434 22.47198 22.47479 22.54971 22.55365 22.55656 22.57702 22.58652 22.64517 22.65472 22.68246 22.68994 22.73638 22.77578 22.78013 31.45741 31.48974 31.54593 41.50133 41.54241 41.58395 217.51149 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 Cl O O O 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 -0.073988 -0.168668 -0.261364 -0.269984 -0.340881 -0.402762 -0.397952 -0.039978 0.444911 0.428910 0.106889 0.235359 0.334875 -0.322189 -0.341373 -0.382804 -0.369741 -0.260786 -0.247580 -0.244129 -0.247746 -0.241995 -0.241731 -0.335593 -0.555854 0.356009 0.278678 0.266805 0.232748 0.242686 0.374924 0.231232 0.229828 0.228053 0.230710 0.231212 0.231528 0.245285 0.251115 0.265196 0.300146 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 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C -0.073988 -0.168668 -0.261364 -0.269984 -0.340881 -0.046754 -0.023028 -0.039978 0.444911 0.428910 0.106889 0.235359 0.334875 -0.043511 -0.074568 -0.150056 -0.127055 -0.029555 -0.017753 -0.016076 -0.017036 -0.010783 -0.010204 0.160807 0.009488 0.00000 -1.28468359e-01 -5.69276637e-01 -4.69021847e-01 2.40273337e+02 1.53913879e+01 2.23315528e+02 1.80614583e+01 -9.93369513e+00 2.01587162e+02 -9.8432 -7.2347 -5.0603 0.0017 0.0019 0.0020 7.1964 24.1000 37.6192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.7765 24.0170 37.5963 45.9452 52.7414 57.8771 77.1914 81.7798 113.1577 122.7024 147.1212 160.2715 183.0982 226.2009 237.8320 241.1504 262.4332 266.6320 300.9941 329.3894 341.9220 361.7478 396.2771 400.6475 406.3946 459.2577 485.2916 500.7802 526.2773 587.5038 600.7187 614.4712 617.0750 621.8773 654.0387 658.7199 676.6743 685.1690 698.5793 703.5142 714.3799 721.8369 742.1227 749.0946 770.3618 778.8544 829.2209 848.0954 853.5042 891.6865 911.3681 917.8036 931.5498 952.8133 956.4743 976.0102 979.8162 990.8443 993.7853 997.0335 998.5225 1010.2299 1028.9728 1031.7987 1063.0946 1087.4686 1092.4368 1098.8452 1153.6734 1173.7107 1175.3478 1176.0244 1184.2944 1197.4526 1200.7333 1203.4056 1213.5745 1237.9255 1254.1942 1311.0633 1317.7908 1321.1233 1329.6074 1330.9673 1364.4738 1378.5279 1382.6409 1434.2158 1436.8600 1439.3884 1444.7599 1481.7781 1484.7618 1522.9957 1590.6299 1594.5068 1609.8101 1611.9101 1625.8736 1678.1373 1700.3483 3002.3879 3063.1782 3085.3122 3122.7040 3128.5125 3131.6102 3137.7224 3145.8764 3149.9086 3152.4104 3159.2447 3162.4199 3170.0829 3183.1580 3385.5370 3574.3759 11.0425 5.5932 4.9595 7.2614 5.1464 7.4338 5.6055 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