Gaussian 09 GINC-KIMIK2029 CBGUSER 000294386 EM64L-G09RevD.01 23-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 415.16329999999977 0 1 AuxInfo=1/0/N:24,19,18,26,14,15,23,21,22,11,13,16,12,27,25,17,20,2,1,9,10,4,5,6,7,8,3/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:41ClClSOOOO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;;s9;;s11;s9;s11s13;s11;s3s15;s4s12;s12;s13s18;s5s10;s16s17;s20;s22;s22;s1s23;s24;s2s25s26;s14;s15;s18;s20;s19;s21;s9;s10;s23;s24;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27058.inp" -scrdir="/scratch/" chk=000294386.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 000294386 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 35 32 16 16 16 16 16 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 26 26 25 27 6 7 8 16 17 39 20 40 41 10 13 34 20 35 12 14 15 17 18 14 19 28 16 29 21 21 19 30 32 22 31 33 23 24 25 36 26 37 27 27 38 1.7114 1.7112 1.6888 1.4353 1.4399 1.7298 1.3721 0.9931 1.4217 0.989 0.9689 1.4286 1.4405 1.036 1.4969 1.0368 1.4194 1.4245 1.4352 1.4367 1.4284 1.3862 1.4356 1.0888 1.3722 1.0953 1.4149 1.3827 1.369 1.0924 1.0915 1.5195 1.1226 1.0939 1.399 1.4039 1.3977 1.0943 1.3963 1.0903 1.4005 1.3989 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 17 20 3 10 10 13 9 9 20 12 12 14 11 11 17 9 9 14 11 11 13 11 11 16 3 3 15 4 4 12 12 12 19 13 13 18 5 5 5 10 10 22 16 16 17 20 20 23 22 22 25 22 22 26 1 1 23 24 24 27 2 2 25 3 3 3 3 3 3 4 5 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 16 8 16 16 39 40 41 13 34 34 20 35 35 14 15 15 17 18 18 14 19 19 13 28 28 16 29 29 15 21 21 12 21 21 19 30 30 18 32 32 10 22 31 22 31 31 17 33 33 23 24 24 25 36 36 26 37 37 23 27 27 27 38 38 25 26 26 106.2928 103.3208 100.0408 120.9101 110.6779 112.8557 112.1875 111.4036 115.8993 113.4087 113.2331 111.983 115.2677 107.2698 113.0787 119.4386 119.3874 121.1733 117.8539 119.2037 122.9424 118.5426 120.7647 120.3579 120.1584 118.3943 121.4445 120.2189 118.4199 121.3604 120.0545 118.0695 121.8757 122.0357 115.5691 122.3951 121.0369 118.447 120.516 119.7936 119.044 121.1621 106.3343 112.3577 101.9603 109.4125 115.7276 110.8293 118.2682 121.4632 120.267 120.2012 119.4741 120.3053 119.2672 120.3522 120.3723 120.2894 120.4947 119.214 119.5834 119.9778 120.4389 119.4046 120.5604 120.0349 120.026 119.6855 120.2883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 16 6 6 7 7 8 8 39 39 40 40 40 13 13 34 34 10 10 34 34 9 9 9 35 35 35 14 14 15 15 12 12 15 15 12 12 14 14 11 11 18 18 11 11 17 17 9 9 19 19 9 9 14 14 11 11 29 29 3 3 15 15 4 4 12 12 12 12 30 30 5 5 10 10 31 31 20 20 24 24 20 20 23 23 22 22 36 36 22 22 37 37 1 1 23 23 24 24 38 38 3 3 3 3 3 3 3 3 3 4 4 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 6 16 16 16 16 16 16 17 17 20 20 20 10 10 10 10 13 13 13 13 20 20 20 20 20 20 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 41 41 41 15 21 15 21 15 21 12 21 10 22 31 20 35 20 35 14 19 14 19 5 22 31 5 22 31 17 18 17 18 13 28 13 28 16 29 16 29 4 21 4 21 19 30 19 30 11 28 11 28 18 32 18 32 3 21 3 21 17 33 17 33 16 33 16 33 13 32 13 32 23 24 23 24 23 24 25 36 25 36 26 37 26 37 1 27 1 27 27 38 27 38 2 26 2 26 2 25 2 25 101.7429 -26.5139 -143.0834 -87.0594 92.748 24.7399 -155.4528 163.7595 -16.4332 0.3171 -179.7811 -40.0165 79.6559 -161.649 114.4626 -118.6192 -14.5688 112.3494 -156.1966 30.4248 -26.5303 160.0912 -81.7446 156.6843 30.6468 154.3405 32.7694 -93.2681 -179.587 0.3211 0.1123 -179.9796 -1.0751 179.5254 179.2312 -0.1683 0.0587 -179.6182 179.7526 0.0757 179.845 -0.0501 -0.0595 -179.9545 0.2373 -179.88 -179.8595 0.0232 -172.1375 7.2433 1.2688 -179.3504 172.5526 -7.2429 -0.7058 179.4986 179.4985 -0.3013 -0.8342 179.366 -179.4447 1.0185 0.359 -179.1779 179.9199 -0.5375 -0.1788 179.3639 -0.0559 179.7353 -179.9362 -0.1451 -5.4114 172.9893 112.4527 -69.1466 -118.754 59.6467 179.2441 0.2854 0.8568 -178.1019 -179.2447 0.2538 -0.8457 178.6528 179.7731 -0.2704 -1.2684 178.6881 0.2353 -179.9127 -179.2696 0.5824 -0.1852 179.6214 179.8584 -0.3349 -179.8414 0.3512 0.3058 -179.5015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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= 20503 NPrTT= 102984 LenC2= 14435 LenP2D= 43724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.98D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00150 0.00396 0.00614 0.00844 0.00905 0.01313 0.01394 0.01485 0.01487 0.01700 0.01719 0.01734 0.01812 0.01841 0.01935 0.01953 0.01974 0.02011 0.02048 0.02060 0.02074 0.02086 0.02093 0.02095 0.02100 0.02106 0.02120 0.02122 0.02124 0.02144 0.02170 0.02234 0.02300 0.06761 0.07007 0.08637 0.10879 0.12705 0.14043 0.15182 0.15378 0.15907 0.15920 0.15967 0.15995 0.15998 0.16001 0.16008 0.16025 0.16054 0.16195 0.16854 0.18136 0.18742 0.21536 0.22258 0.22370 0.22518 0.22730 0.23012 0.23469 0.23662 0.24197 0.24360 0.24609 0.24864 0.24905 0.24985 0.24999 0.25032 0.25075 0.25652 0.26240 0.26898 0.29573 0.30913 0.31521 0.32537 0.33660 0.34204 0.34366 0.34394 0.34555 0.34570 0.34619 0.34653 0.34809 0.35024 0.37133 0.38419 0.39352 0.39464 0.39791 0.40274 0.40905 0.41285 0.41578 0.41849 0.41945 0.42005 0.42433 0.43291 0.45757 0.45781 0.46001 0.46666 0.47256 0.47639 0.48998 0.49762 0.50116 0.50461 0.51757 0.53682 0.69124 1.00288 RFO step: Lambda=-4.79256984D-08. 1 2 3 0.00184501 0.00000212 0.00000000 0.00000075 0.00000020 0.00000020 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 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 3.41898 3.41636 3.51683 3.05739 3.05818 3.53601 2.64324 1.86778 2.77044 1.87598 1.89288 2.64532 2.65712 1.93813 2.77516 1.93660 2.74341 2.69577 2.71027 2.72807 2.70664 2.65685 2.71395 2.07331 2.61980 2.06769 2.67058 2.64335 2.63091 2.07595 2.06667 2.90157 2.09879 2.06422 2.66738 2.68089 2.66276 2.06591 2.66447 2.07185 2.66687 2.66650 2.06690 1.89573 1.88169 1.67772 2.10030 1.92100 1.93876 1.95636 1.87685 1.86842 2.13269 2.06139 2.05282 2.06833 2.01055 2.04096 2.08766 2.08545 2.11007 2.07643 2.05646 2.15029 2.09247 2.11016 2.07988 2.11560 2.06929 2.09828 2.05303 2.11605 2.11399 2.04698 2.04504 2.19104 2.14033 2.02506 2.11780 2.12582 2.10923 2.04807 2.10086 2.06976 2.11235 1.93725 1.96770 1.78665 1.90549 1.94470 1.92028 2.04251 2.13248 2.10794 2.09244 2.10860 2.08173 2.09803 2.08442 2.10048 2.10270 2.10681 2.07341 2.06842 2.11389 2.10086 2.09258 2.10910 2.08150 2.12054 2.07237 2.09025 1.30322 -0.99919 -2.99736 -1.66068 1.49704 0.30102 -2.82444 2.67149 -0.45397 -0.05617 3.08892 -0.67722 1.46682 -2.75402 1.77402 -1.96772 -1.07444 1.46700 -2.93025 0.25123 -0.08043 3.10105 -1.37755 2.72607 0.60151 2.37448 0.19492 -1.92964 -3.12563 0.01144 0.01554 -3.13057 -0.00341 3.13253 3.13861 -0.00863 -0.00713 -3.13286 3.13403 0.00830 3.12953 -0.01575 -0.00729 3.13062 -0.00829 3.12087 3.12858 -0.02544 -3.11042 0.03692 -0.00802 3.13931 3.11333 -0.00644 0.01135 -3.10842 -3.12564 -0.00168 0.00011 3.12406 3.12573 0.00848 0.00175 -3.11549 -3.13786 -0.02025 0.00718 3.12479 -0.00306 3.11617 -3.13264 -0.01341 0.05044 -3.12220 2.21213 -0.96051 -1.93179 1.17875 3.13335 0.01586 0.02233 -3.09516 -3.13019 -0.01371 -0.01946 3.09701 3.13906 -0.00893 -0.02685 3.10834 0.00306 3.14020 -3.11389 0.02325 -0.00538 3.12735 -3.14040 -0.00767 -3.13966 0.01055 0.00632 -3.12666 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 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0.00006 0.00005 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00006 0.00017 -0.00011 0.00000 -0.00005 0.00006 -0.00001 0.00010 -0.00012 0.00000 0.00001 0.00000 0.00011 0.00011 0.00008 0.00002 -0.00003 -0.00010 -0.00001 -0.00003 0.00000 -0.00002 -0.00008 0.00002 -0.00001 0.00009 0.00001 -0.00009 0.00003 -0.00007 0.00018 0.00018 0.00013 -0.00009 -0.00006 0.00000 0.00004 0.00002 -0.00011 -0.00001 -0.00002 0.00008 -0.00014 -0.00004 0.00006 0.00008 0.00004 -0.00007 0.00004 -0.00002 -0.00007 0.00009 0.00000 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00012 0.00000 -0.00002 -0.00025 0.00016 -0.00010 0.00003 0.00024 -0.00012 -0.00003 0.00003 0.00006 0.00002 0.00010 0.00028 -0.00032 -0.00023 -0.00031 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 -0.00008 0.00016 -0.00006 0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00003 -0.00008 0.00005 -0.00003 -0.00003 0.00006 0.00004 -0.00001 -0.00003 0.00001 0.00006 -0.00007 -0.00024 0.00001 0.00017 -0.00007 0.00018 -0.00004 -0.00007 0.00002 0.00004 0.00012 -0.00020 0.00008 -0.00013 0.00005 0.00008 0.00003 -0.00004 0.00001 -0.00007 0.00000 0.00007 -0.00012 0.00005 0.00007 0.00000 -0.00007 0.00007 -0.00084 -0.00082 -0.00069 0.00135 0.00137 0.00110 0.00112 0.00125 0.00127 0.00053 0.00045 0.00234 0.00208 0.00215 0.00225 0.00074 0.00062 -0.00089 -0.00178 -0.00237 -0.00019 -0.00078 0.00015 0.00035 0.00033 0.00167 0.00187 0.00184 -0.00009 -0.00010 -0.00001 -0.00002 0.00021 0.00026 0.00013 0.00017 0.00000 0.00005 0.00008 0.00013 -0.00006 0.00002 -0.00004 0.00004 -0.00005 0.00006 -0.00006 0.00004 -0.00075 -0.00079 -0.00016 -0.00021 0.00059 0.00082 0.00000 0.00023 0.00001 0.00000 -0.00003 -0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00005 0.00007 -0.00002 0.00000 0.00010 -0.00013 0.00000 -0.00024 -0.00128 -0.00109 -0.00163 -0.00144 -0.00148 -0.00128 0.00009 0.00019 -0.00010 0.00000 -0.00009 -0.00004 0.00010 0.00015 0.00000 0.00000 -0.00010 -0.00010 -0.00001 -0.00002 -0.00005 -0.00006 0.00003 0.00009 0.00004 0.00009 -0.00003 -0.00009 -0.00003 -0.00008 3.41916 3.41654 3.51696 3.05730 3.05812 3.53601 2.64329 1.86780 2.77033 1.87597 1.89286 2.64539 2.65698 1.93809 2.77522 1.93669 2.74345 2.69570 2.71031 2.72805 2.70657 2.65693 2.71395 2.07329 2.61976 2.06769 2.67058 2.64334 2.63093 2.07594 2.06666 2.90157 2.09884 2.06422 2.66736 2.68085 2.66276 2.06589 2.66448 2.07185 2.66675 2.66650 2.06688 1.89548 1.88185 1.67762 2.10032 1.92123 1.93864 1.95632 1.87688 1.86848 2.13271 2.06149 2.05310 2.06800 2.01032 2.04065 2.08767 2.08541 2.11010 2.07641 2.05644 2.15032 2.09239 2.11032 2.07982 2.11563 2.06930 2.09824 2.05304 2.11599 2.11404 2.04700 2.04497 2.19109 2.14030 2.02502 2.11786 2.12586 2.10922 2.04804 2.10087 2.06982 2.11228 1.93701 1.96771 1.78682 1.90542 1.94488 1.92024 2.04244 2.13250 2.10798 2.09256 2.10841 2.08181 2.09790 2.08447 2.10056 2.10273 2.10677 2.07342 2.06834 2.11390 2.10093 2.09246 2.10915 2.08157 2.12053 2.07230 2.09032 1.30238 -1.00000 -2.99805 -1.65933 1.49841 0.30212 -2.82333 2.67274 -0.45270 -0.05565 3.08938 -0.67488 1.46890 -2.75187 1.77627 -1.96699 -1.07382 1.46611 -2.93204 0.24886 -0.08062 3.10027 -1.37740 2.72642 0.60184 2.37615 0.19679 -1.92779 -3.12572 0.01134 0.01553 -3.13060 -0.00321 3.13278 3.13874 -0.00846 -0.00713 -3.13281 3.13411 0.00843 3.12947 -0.01573 -0.00733 3.13065 -0.00834 3.12093 3.12851 -0.02540 -3.11116 0.03612 -0.00818 3.13911 3.11392 -0.00562 0.01135 -3.10819 -3.12563 -0.00169 0.00007 3.12401 3.12573 0.00845 0.00177 -3.11550 -3.13782 -0.02018 0.00716 3.12480 -0.00297 3.11603 -3.13265 -0.01365 0.04916 -3.12329 2.21050 -0.96195 -1.93327 1.17747 3.13344 0.01605 0.02224 -3.09516 -3.13028 -0.01376 -0.01936 3.09716 3.13907 -0.00893 -0.02695 3.10824 0.00305 3.14018 -3.11395 0.02318 -0.00534 3.12745 -3.14036 -0.00758 -3.13970 0.01046 0.00629 -3.12674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.007636 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.358385e-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 R43 1 2 3 3 3 3 4 4 5 5 6 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 17 18 18 19 20 20 21 22 22 23 23 24 24 25 26 26 25 27 6 7 8 16 17 39 20 40 41 10 13 34 20 35 12 14 15 17 18 14 19 28 16 29 21 21 19 30 32 22 31 33 23 24 25 36 26 37 27 27 38 1.8092 1.8079 1.861 1.6179 1.6183 1.8712 1.3987 0.9884 1.4661 0.9927 1.0017 1.3998 1.4061 1.0256 1.4686 1.0248 1.4518 1.4265 1.4342 1.4436 1.4323 1.4059 1.4362 1.0971 1.3863 1.0942 1.4132 1.3988 1.3922 1.0985 1.0936 1.5354 1.1106 1.0923 1.4115 1.4187 1.4091 1.0932 1.41 1.0964 1.4112 1.4111 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 17 20 3 10 10 13 9 9 20 12 12 14 11 11 17 9 9 14 11 11 13 11 11 16 3 3 15 4 4 12 12 12 19 13 13 18 5 5 5 10 10 22 16 16 17 20 20 23 22 22 25 22 22 26 1 1 23 24 24 27 2 2 25 3 3 3 3 3 3 4 5 6 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 7 8 16 8 16 16 39 40 41 13 34 34 20 35 35 14 15 15 17 18 18 14 19 19 13 28 28 16 29 29 15 21 21 12 21 21 19 30 30 18 32 32 10 22 31 22 31 31 17 33 33 23 24 24 25 36 36 26 37 37 23 27 27 27 38 38 25 26 26 108.6172 107.8128 96.1264 120.3381 110.0649 111.0827 112.0909 107.5354 107.0525 122.194 118.1092 117.6177 118.5063 115.1958 116.9384 119.614 119.4878 120.8982 118.9705 117.8267 123.2023 119.8898 120.9032 119.1682 121.2148 118.5618 120.2225 117.6302 121.2405 121.1229 117.2832 117.1723 125.5372 122.6316 116.0271 121.341 121.8005 120.8502 117.3457 120.3705 118.5885 121.0289 110.9964 112.7407 102.3673 109.1766 111.4233 110.0238 117.0271 122.1821 120.7759 119.8882 120.8141 119.2742 120.2082 119.4286 120.3486 120.4759 120.7113 118.7975 118.5116 121.1172 120.3702 119.8959 120.8425 119.2612 121.4978 118.738 119.7624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 16 6 6 7 7 8 8 39 39 40 40 40 13 13 34 34 10 10 34 34 9 9 9 35 35 35 14 14 15 15 12 12 15 15 12 12 14 14 11 11 18 18 11 11 17 17 9 9 19 19 9 9 14 14 11 11 29 29 3 3 15 15 4 4 12 12 12 12 30 30 5 5 10 10 31 31 20 20 24 24 20 20 23 23 22 22 36 36 22 22 37 37 1 1 23 23 24 24 38 3 3 3 3 3 3 3 3 3 4 4 5 5 5 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 6 16 16 16 16 16 16 17 17 20 20 20 10 10 10 10 13 13 13 13 20 20 20 20 20 20 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 41 41 41 15 21 15 21 15 21 12 21 10 22 31 20 35 20 35 14 19 14 19 5 22 31 5 22 31 17 18 17 18 13 28 13 28 16 29 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-179.9317 -0.4395 -179.8894 0.6044 0.3618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 415.16329999999977 AuxInfo=1/0/N:24,19,18,26,14,15,23,21,22,11,13,16,12,27,25,17,20,2,1,9,10,4,5,6,7,8,3/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:41ClClSOOOO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;;s9;;s11;s9;s11s13;s11;s3s15;s4s12;s12;s13s18;s5s10;s16s17;s20;s22;s22;s1s23;s24;s2s25s26;s14;s15;s18;s20;s19;s21;s9;s10;s23;s24;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.111892 0.000000 14.037135 15.394300 0.000000 11.430133 12.963381 5.027809 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AuxInfo=1/0/N:24,19,18,26,14,15,23,21,22,11,13,16,12,27,25,17,20,2,1,9,10,4,5,6,7,8,3/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:41ClClSOOOO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;;s9;;s11;s9;s11s13;s11;s3s15;s4s12;s12;s13s18;s5s10;s16s17;s20;s22;s22;s1s23;s24;s2s25s26;s14;s15;s18;s20;s19;s21;s9;s10;s23;s24;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290810 0.000000 14.629705 15.768064 0.000000 11.788891 13.400713 5.180359 0.000000 5.280298 6.878617 9.414894 7.382406 0.000000 15.388076 16.259564 1.861025 5.612872 10.301095 0.000000 14.703497 15.705714 1.617901 6.458184 9.434651 2.829041 0.000000 15.471668 16.855734 1.618319 5.281071 10.304327 2.815137 2.807411 0.000000 7.620182 8.129681 7.710797 6.607283 3.134613 8.179758 7.667033 8.939387 0.000000 6.282103 6.807797 8.980981 7.270050 2.418432 9.468498 9.000147 10.129283 1.399841 0.000000 10.647122 11.699044 4.131503 3.795902 5.563754 4.752368 4.521230 5.252569 3.747937 4.918867 0.000000 10.448937 11.734613 4.663077 2.493651 5.605225 5.212197 5.437307 5.449818 4.278956 5.167588 1.451752 0.000000 8.404694 9.246892 6.560763 5.226071 3.570836 7.065279 6.718889 7.704515 1.406086 2.456421 2.467897 2.873179 0.000000 9.688284 10.518339 5.278972 4.979734 4.643047 5.841082 5.335631 6.521122 2.433935 3.721521 1.426538 2.487843 1.405942 0.000000 11.967575 12.985402 2.793106 4.254184 6.791278 3.559477 3.102471 4.081193 4.922227 6.190606 1.434214 2.492860 3.779089 2.488623 0.000000 12.913162 14.100478 1.871176 3.657426 7.776261 2.776326 2.862900 2.880764 6.137250 7.330295 2.413114 2.791994 4.880929 3.729371 1.386341 0.000000 11.626318 13.060378 4.111100 1.398745 6.862484 4.653042 5.240913 4.544160 5.722003 6.588746 2.494373 1.443634 4.316247 3.797607 2.857066 2.397996 0.000000 9.233657 10.565812 6.094532 2.982288 4.715467 6.570722 6.811827 6.847825 3.740028 4.294435 2.469879 1.432291 2.454108 2.825435 3.783328 4.223443 2.529837 0.000000 8.155859 9.288795 6.898524 4.373950 3.633572 7.370172 7.355440 7.835110 2.472629 2.905709 2.845415 2.468062 1.436163 2.451003 4.279591 5.069047 3.802395 1.392220 0.000000 5.316118 6.175807 9.702272 8.038273 1.466052 10.408286 9.612525 10.771927 2.465446 1.468552 5.749708 6.008460 3.438433 4.572446 6.963044 8.099279 7.388410 5.152057 3.846787 0.000000 12.818210 14.196170 2.813124 2.372804 7.868066 3.468983 4.117733 3.170213 6.533588 7.563517 2.875415 2.478181 5.162066 4.301821 2.489298 1.413213 1.398801 3.802903 4.946158 8.345279 0.000000 4.097776 4.640421 11.197279 9.271182 2.499445 11.829454 11.118664 12.273730 3.722319 2.448591 7.190157 7.359610 4.793841 6.005298 8.437528 9.567757 8.729826 6.363447 5.038024 1.535444 9.758468 0.000000 2.773561 4.125047 12.072788 9.728229 2.809215 12.795352 12.071027 13.029805 4.886543 3.585754 8.072134 8.059796 5.763020 7.012406 9.359659 10.397123 9.346847 6.957559 5.744705 2.551460 10.452907 1.411518 0.000000 4.623327 4.096443 11.852281 10.183079 3.822214 12.331658 11.699959 13.043431 4.167903 3.000654 7.871833 8.162504 5.429711 6.587184 9.070794 10.273461 9.574742 7.212907 5.833305 2.569409 10.558580 1.418665 2.442000 0.000000 1.809244 2.815306 13.440051 10.974651 4.216943 14.106023 13.437080 14.413040 6.099829 4.750396 9.405747 9.367245 7.046243 8.323489 10.707293 11.752369 10.649883 8.210868 6.994129 3.850167 11.787988 2.445261 1.409071 2.814398 0.000000 4.120213 2.777135 13.244812 11.383098 4.953009 13.689629 13.106904 14.427725 5.544948 4.330756 9.237567 9.459131 6.780132 7.971803 10.458542 11.645898 10.853659 8.432059 7.071106 3.866328 11.884759 2.455532 2.824134 1.409978 2.441250 0.000000 2.811407 1.807861 13.984431 11.744670 5.112342 14.522800 13.917849 15.067119 6.378943 5.054783 9.930513 10.002297 7.488360 8.748157 11.207612 12.326986 11.343772 8.876529 7.579409 4.368159 12.450122 2.832795 2.447010 2.441800 1.411246 1.411051 0.000000 10.082526 10.712110 5.335248 5.934997 5.065103 5.899726 5.070254 6.708250 2.672974 4.054777 2.176081 3.474854 2.175613 1.097146 2.700832 4.075978 4.667965 3.922545 3.451790 4.805994 4.930029 6.225204 7.340890 6.668478 8.628382 8.067015 8.950863 0.000000 12.304308 13.159347 2.901983 5.346934 7.104520 3.656706 2.627503 4.372441 5.067216 6.416548 2.209510 3.494950 4.150761 2.749435 1.094172 2.165004 3.950654 4.675610 4.939993 7.137969 3.470590 8.613757 9.625279 9.148575 10.962596 10.549108 11.383581 2.501977 0.000000 9.246555 10.741227 6.749542 2.697488 5.150714 7.174604 7.626563 7.316514 4.603759 4.918381 3.479292 2.207252 3.432992 3.923168 4.691672 4.900983 2.798839 1.098545 2.133114 5.716322 4.189933 6.783038 7.201948 7.686069 8.385564 8.808650 9.121127 5.020309 5.653566 0.000000 5.915377 6.631414 9.554736 8.477372 2.019971 10.342245 9.284475 10.671858 2.635954 2.140475 5.812730 6.305050 3.686559 4.555970 6.873616 8.084647 7.686462 5.666220 4.412410 1.110634 8.497758 2.181498 3.216887 2.929913 4.440732 4.240665 4.856892 4.552174 6.891270 6.363124 0.000000 7.270882 8.423493 7.979991 5.043318 3.276650 8.413198 8.447174 8.879338 2.692920 2.566525 3.938602 3.462492 2.182145 3.432249 5.372724 6.139599 4.695724 2.168872 1.093636 3.468225 5.925671 4.414000 4.992940 5.234930 6.162353 6.364438 6.766207 4.344481 6.013625 2.460918 4.266226 0.000000 13.714323 15.185399 2.944088 2.591224 8.830801 3.512738 4.449500 2.755906 7.611970 8.611091 3.967467 3.471548 6.231397 5.393858 3.472320 2.198811 2.171063 4.696841 5.924774 9.374912 1.092339 10.777283 11.419506 11.606601 12.749853 12.920596 13.449268 6.002921 4.361003 4.907582 9.544686 6.856751 0.000000 8.090528 8.388208 7.702737 7.273390 3.666908 8.185297 7.450391 9.021861 1.025614 2.089092 4.024274 4.840151 2.089495 2.602096 4.978922 6.295506 6.256484 4.540790 3.382605 2.837004 6.894536 4.051873 5.320734 4.308662 6.494449 5.698560 6.657399 2.396774 4.898588 5.484335 2.606353 3.709806 7.986150 0.000000 6.238100 6.342194 9.630704 7.820188 3.248212 9.955685 9.678444 10.825673 2.056991 1.024807 5.574686 5.783465 3.132481 4.386464 6.844025 7.978464 7.190839 4.848672 3.473129 2.137869 8.191200 2.505600 3.685644 2.626909 4.621203 3.836437 4.685326 4.687830 7.060307 5.389702 2.834713 2.982514 9.232128 2.623694 0.000000 2.898250 4.991593 11.773451 9.256794 2.391914 12.608998 11.826142 12.620931 5.053870 3.861618 7.856726 7.741229 5.713043 6.924080 9.138870 10.091395 8.948728 6.641538 5.555562 2.740195 10.067257 2.168856 1.093235 3.431360 2.176533 3.916961 3.438611 7.337053 9.471971 6.815886 3.403875 4.834015 10.989150 5.564489 4.185487 0.000000 5.719213 4.940044 11.386549 10.105017 4.220062 11.776285 11.162163 12.664229 3.759641 2.860545 7.505540 7.947890 5.119286 6.156671 8.624338 9.882034 9.384410 7.125992 5.734640 2.790635 10.279094 2.191657 3.441793 1.096375 3.910316 2.163194 3.427298 6.109855 8.610212 7.713823 2.929039 5.285156 11.349631 3.715243 2.393483 4.345442 0.000000 4.978245 2.884763 13.839767 12.152113 5.943399 14.186242 13.656246 15.088506 6.151293 5.043514 9.882837 10.173432 7.441406 8.579575 11.062071 12.283029 11.582433 9.186291 7.813578 4.750611 12.578762 3.451160 3.917797 2.183031 3.428046 1.093757 2.167053 8.596434 11.092935 9.594649 5.028409 7.140385 13.627447 6.206068 4.422403 5.010517 2.499058 0.000000 10.991089 12.649509 6.032059 0.988388 6.828226 6.457084 7.217348 6.220220 6.275329 6.769944 4.003233 2.567184 4.955473 4.981302 4.747725 4.386803 1.993302 2.537999 3.891835 7.517771 3.225270 8.660321 9.035453 9.598619 10.238194 10.741922 11.032300 6.017923 5.833445 1.944836 8.061067 4.392906 3.565397 7.042689 7.283720 8.553673 9.597613 11.532828 0.000000 5.336344 7.041235 9.315773 6.773282 0.992726 10.122779 9.503507 10.148234 3.221580 2.450156 5.380894 5.185537 3.413644 4.606782 6.701349 7.585709 6.396781 4.120440 3.097106 2.002951 7.517192 2.861212 3.035658 4.159941 4.380823 5.226850 5.316644 5.218250 7.152635 4.400598 2.826057 2.554126 8.446266 3.975323 3.182473 2.558454 4.590494 6.220585 6.132851 0.000000 16.365838 17.224590 2.357979 6.455641 11.251718 1.001669 3.102765 2.952299 9.127819 10.433332 5.722337 6.192639 8.038713 6.787694 4.475228 3.667190 5.567670 7.560501 8.368273 11.357288 4.318598 12.786371 13.763089 13.273400 15.078050 14.635150 15.486389 6.779017 4.460998 8.144555 11.253555 9.413807 4.194043 9.088391 10.919971 13.574359 12.695009 15.115393 7.336515 11.095049 0.000000 0.4958236 0.0374148 0.0361724 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 276 277 277 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 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= 20503 NPrTT= 102984 LenC2= 14219 LenP2D= 42999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.23D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 276 276 276 276 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2457.30235267766 -2457.35063957715 -0.048286899495 -2457.88326183406 -0.532622256914 -2457.90214803906 -0.018886204999 -2458.03453453731 -0.132386498241 -2458.04252650886 -0.007991971553 -2458.04545174039 -0.002925231531 -2458.04576648923 -0.000314748837 -2458.04581916624 -0.000052677013 -2458.04574198601 0.000077180228 -2458.04574644379 -0.000004457782 -2458.04574273621 0.000003707580 -2458.04575203186 -0.000009295648 -2458.04575237897 -0.000000347110 -2458.04575239393 -0.000000014958 -2458.04575239412 -0.000000000194 -2458.04575239404 0.000000000081 -2458.04575239423 -0.000000000193 -2458.04575239 18 2.451644868670e+03 -1.118211862860e+04 3.578398919300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.54549692e+00 -8.78220239e-01 -1.52319915e+00 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 17 16 8 8 8 8 8 7 7 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 -0.019502790 -0.019362051 0.040589964 -0.046776441 -0.013137031 -0.007393010 -0.054032781 -0.055986760 -0.082099985 -0.004745896 -0.023305180 0.004193720 0.009403720 0.009998791 0.027891591 -0.013199345 -0.003642825 -0.062353448 -0.036987648 0.189994437 0.033546094 0.131082093 -0.097006461 0.111811045 0.018975814 -0.003980017 0.020474978 -0.024983474 0.006275428 -0.020305722 0.005682374 0.016608139 -0.000444914 0.004432410 -0.011539255 0.002355270 -0.013347301 0.006633440 -0.012041635 0.011704765 -0.000590139 0.002110415 -0.017290296 0.014287235 -0.006600881 -0.037907348 -0.034730792 0.000880872 -0.003801839 0.004743678 -0.001078159 0.019042598 -0.005427398 0.006459532 -0.017333930 0.006193300 -0.005969412 0.007059289 -0.011008412 -0.001595544 0.010257984 0.002303962 -0.000289080 0.007743179 0.004661311 -0.003002832 0.004727823 -0.000005905 0.003297539 0.001973819 0.001696733 -0.005643293 0.017040665 0.011802274 -0.021366347 -0.000830550 0.002010993 -0.007670730 0.026457324 0.009159223 -0.001249144 -0.001010018 0.005001891 -0.001848211 0.002126632 0.000110429 0.000625955 -0.005750280 -0.004039322 -0.000252623 0.000362910 -0.006743914 -0.006821431 -0.001200243 0.000846506 -0.000426759 -0.000749381 0.000075375 -0.000042943 -0.000899942 -0.002816511 -0.005240024 -0.003562939 0.001464683 0.005846606 -0.001087569 0.001099582 -0.000731050 0.001836092 0.002372898 -0.003180506 -0.001666002 -0.000270059 -0.000678909 0.004976159 0.000600098 0.000997999 -0.000259947 -0.002164384 -0.004744484 0.022040307 -0.002183986 0.001989495 0.189994437 0.030017108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2458.14187034706 -2458.14190061877 -0.000030271709 -2458.14189861335 0.000002005422 -2458.14203988548 -0.000141272131 -2458.14203751770 0.000002367780 -2458.14203268947 0.000004828227 -2458.14204738175 -0.000014692272 -2458.14204795461 -0.000000572867 -2458.14204797535 -0.000000020740 -2458.14204797629 -0.000000000939 -2458.14204797640 -0.000000000107 -2458.14204797643 -0.000000000035 -2458.14204798 12 2.449235896793e+03 -1.104945326986e+04 3.513938305752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728516 -100.726848 -88.316636 -18.815257 -18.798578 -18.785806 -18.780882 -18.780786 -14.071288 -14.064451 -10.021159 -10.000792 -10.000397 -9.996242 -9.978629 -9.970082 -9.957649 -9.953492 -9.951018 -9.949357 -9.948012 -9.944568 -9.942351 -9.934487 -9.933473 -9.929191 -9.926215 -9.207416 -9.205755 -7.907164 -7.033575 -7.031912 -7.019391 -7.018705 -7.017755 -7.017026 -5.926764 -5.925860 -5.924255 -0.999807 -0.995617 -0.974791 -0.935963 -0.914045 -0.896597 -0.854685 -0.829005 -0.808057 -0.798822 -0.790120 -0.766750 -0.726679 -0.716866 -0.710430 -0.701227 -0.679065 -0.649455 -0.636246 -0.599964 -0.592269 -0.583696 -0.574631 -0.565685 -0.532240 -0.524393 -0.511734 -0.507778 -0.492743 -0.484721 -0.471993 -0.470391 -0.465316 -0.446438 -0.445030 -0.431172 -0.425400 -0.420455 -0.417120 -0.413046 -0.404103 -0.401998 -0.393507 -0.390709 -0.384473 -0.371539 -0.365467 -0.362289 -0.357350 -0.357287 -0.335172 -0.327172 -0.324505 -0.321789 -0.318586 -0.315331 -0.300000 -0.293211 -0.282177 -0.281324 -0.271751 -0.264552 -0.261776 -0.258518 -0.256968 -0.253933 -0.248161 -0.242705 -0.238427 -0.221027 -0.196082 -0.117673 -0.095231 -0.081366 -0.080423 -0.070329 -0.060945 -0.044905 -0.024325 -0.003269 -0.002463 0.007587 0.018087 0.019791 0.031241 0.043754 0.046286 0.048132 0.052478 0.074860 0.086002 0.091638 0.094322 0.106417 0.110819 0.113120 0.125514 0.126620 0.145513 0.150379 0.160407 0.161960 0.166594 0.171924 0.179908 0.188015 0.193851 0.204947 0.208427 0.215069 0.217861 0.232823 0.240771 0.243363 0.249456 0.257918 0.267150 0.278480 0.280307 0.285877 0.292352 0.297300 0.299433 0.310662 0.315357 0.316547 0.321405 0.332082 0.333535 0.336077 0.341399 0.346969 0.353109 0.354950 0.356568 0.360057 0.362541 0.365507 0.371712 0.374545 0.376577 0.378816 0.387163 0.392092 0.398167 0.402442 0.409485 0.414695 0.425219 0.429896 0.433359 0.438568 0.444023 0.451365 0.467478 0.474754 0.486778 0.493086 0.498936 0.503998 0.507666 0.513341 0.521787 0.534199 0.545571 0.548852 0.573710 0.579046 0.584721 0.592349 0.597350 0.603534 0.607934 0.615776 0.619140 0.626588 0.634095 0.640958 0.653405 0.664983 0.678702 0.687144 0.689347 0.699432 0.702049 0.708907 0.713131 0.726369 0.733860 0.743835 0.747013 0.757000 0.768861 0.781080 0.788849 0.793637 0.805556 0.810604 0.817572 0.834762 0.835932 0.843603 0.870708 0.878405 0.881165 0.894375 0.897456 0.919218 0.924837 0.933050 0.953869 0.963988 0.968706 0.979134 0.981657 0.992220 1.017711 1.027468 1.032961 1.043957 1.048168 1.074943 1.085025 1.092317 1.114995 1.130082 1.135874 1.169164 1.181278 1.217785 1.235495 1.276182 1.294917 1.304257 1.339185 1.374522 1.382867 1.394789 1.403411 1.427793 1.471155 1.595830 1.704472 1.723285 5.013603 5.054160 5.091441 5.834716 5.837814 5.871325 5.876260 5.899587 5.936110 7.318542 8.724529 8.886656 22.224560 22.247379 22.452804 22.481630 22.524301 22.530357 22.549409 22.563286 22.589807 22.614330 22.657193 22.666733 22.694484 22.718894 22.742689 22.746817 22.772992 31.409965 31.493096 41.357463 41.414613 41.453194 41.489664 41.499237 191.551995 217.619663 217.799887 137.016865 137.016853 121.098352 29.116610 29.119369 29.117550 29.118430 29.118343 22.047565 22.049333 15.960702 15.956149 15.955508 15.956007 15.956186 15.952775 15.954275 15.954763 15.954771 15.953785 15.953615 15.953039 15.954505 15.954255 15.952908 15.953161 15.953142 21.398265 21.398263 18.407939 20.478722 20.478716 20.497801 20.498228 20.497754 20.498253 17.470580 17.476541 17.477084 2.581661 2.578330 2.222221 2.245072 2.775956 2.870101 1.910082 1.614201 1.838811 2.743804 1.966629 1.808418 1.756928 1.879060 1.909015 2.033916 1.859249 2.218817 1.851276 1.711916 1.560757 1.809433 1.599440 1.734308 1.644630 1.388090 1.545835 1.518927 1.650803 1.680102 2.189972 1.460141 1.435006 1.807187 1.758965 1.633402 1.565901 1.412962 1.600761 1.964409 1.476010 1.962826 1.126292 1.161844 1.593104 1.840300 1.900437 2.054787 1.553846 1.428262 1.574079 1.963404 1.994221 1.589135 1.950441 1.645800 2.281336 1.386934 2.185251 2.537525 2.229531 1.886841 2.114017 1.605205 1.887980 2.244174 1.920920 2.474099 1.857837 1.680268 1.547787 3.193213 1.925322 1.587415 1.526231 1.991656 2.664615 2.213741 1.920330 2.846210 2.622094 2.074802 2.750105 1.554588 1.938558 1.571582 1.940492 1.454714 1.492482 1.777222 1.339739 1.453061 1.690450 1.523122 1.817774 1.789829 1.645622 1.668173 1.593978 1.589445 1.926261 1.651089 1.764346 1.450778 1.593764 1.349990 1.563535 1.473828 1.580486 1.651734 1.545141 1.303063 1.404052 1.373078 1.580767 1.636826 1.502171 1.210525 1.520114 1.679818 1.678247 1.581558 1.809452 1.685163 1.737732 1.749384 1.925706 1.910974 2.063532 1.877555 1.558761 1.623188 1.938473 1.826752 2.080659 2.117898 1.680095 2.126930 1.787334 1.933396 2.077694 1.658963 2.262084 1.858694 2.150349 1.863450 2.094323 1.837821 2.032259 1.959327 2.095057 2.062958 2.086317 2.193528 2.113906 2.063052 1.985116 2.362419 2.459003 2.142090 2.441211 2.669616 2.221152 2.270766 2.187726 2.597514 2.421557 3.241543 2.420947 2.713263 2.528496 2.579488 2.466629 2.706598 2.472039 3.273799 3.063067 2.792332 3.117416 2.349475 2.613103 2.623054 2.448498 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2018-04-23T03:45:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl Cl S O O O O O N N 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 0.046072 0.052455 1.140458 -0.404606 -0.408480 -0.628169 -0.521094 -0.552932 -0.383068 -0.373000 0.483631 0.213202 0.482613 -0.683549 -0.448333 -0.106289 0.210324 -0.290021 -0.406308 -0.249692 -0.433475 0.475700 -0.399024 -0.385830 -0.107805 -0.205759 -0.149884 0.249332 0.280085 0.183344 0.243730 0.273618 0.303333 0.281969 0.309960 0.279695 0.249612 0.262154 0.357211 0.358351 0.400473 0.00000 -18.78581 -18.78088 -18.78079 -14.07129 -14.06445 -10.02116 -10.00079 -10.00040 -9.99624 -9.97863 -9.97008 -9.95765 -9.95349 -9.95102 -9.94936 -9.94801 -9.94457 -9.94235 -9.93449 -9.93347 -9.92919 -9.92621 -9.20742 -9.20576 -7.90716 -7.03357 -7.03191 -7.01939 -7.01870 -7.01775 -7.01703 -5.92676 -5.92586 -5.92426 -0.99981 -0.99562 -0.97479 -0.93596 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6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97489 1.00984 1.09392 0.92252 1.79759 1.79782 1.79184 0.22749 0.22797 0.22814 0.86016 0.85765 0.78513 0.83963 0.87630 0.74275 0.74384 1.22400 0.97484 1.00994 1.09367 0.92118 1.78252 1.80214 1.80261 0.22883 0.22757 0.22716 0.66665 0.91328 0.92362 0.56759 0.95193 0.93294 0.74108 1.22732 0.97825 1.00464 1.16268 0.54976 1.79797 1.79680 1.79504 0.20890 0.20817 0.20985 0.71241 0.70694 0.66598 0.47169 0.33939 0.43979 1.13230 0.85943 0.94976 0.89638 1.13380 1.03800 1.28405 0.33941 0.27741 0.49832 1.13238 0.85941 0.95042 0.90035 1.29901 1.04713 1.08941 0.50823 0.25768 0.36865 1.13266 0.85919 0.96529 0.96015 1.07153 1.25366 1.01049 0.35711 0.54377 0.41356 1.13288 0.85886 0.98414 1.01104 1.21746 0.83674 1.20322 0.48939 0.28890 0.48348 1.13289 0.85885 0.98424 1.01250 1.06911 1.17930 1.00707 0.41570 0.46659 0.37717 1.15906 0.83128 0.81098 0.74506 0.87898 0.99643 1.22967 0.09702 0.21270 0.45993 1.15922 0.83122 0.82256 0.72903 0.87727 1.18376 1.00536 0.12980 0.40807 0.23847 1.17436 0.81379 0.75566 0.44690 0.92038 0.89462 0.78869 -0.12579 -0.30319 0.14992 1.17426 0.81387 0.74518 0.46477 0.90297 0.90041 0.82997 -0.04161 -0.21280 0.17982 1.17443 0.81400 0.77162 0.30503 0.86669 0.90969 0.78644 -0.12195 -0.20261 0.14207 1.17425 0.81403 0.73825 0.59692 0.90082 0.91789 0.83229 0.21986 0.22115 0.26860 1.17430 0.81397 0.74568 0.58805 0.89301 0.94544 0.79971 0.06352 0.22299 0.22200 1.17443 0.81385 0.75062 0.59583 0.81265 0.89753 0.86732 -0.05811 -0.02732 0.22013 1.17444 0.81387 0.77221 0.33359 0.95853 0.76570 0.80472 -0.01247 0.04042 0.17823 1.17435 0.81402 0.74832 0.54562 0.91557 0.91601 0.78782 0.00907 0.14600 0.25499 1.17433 0.81405 0.74860 0.55713 0.94249 0.88790 0.79704 0.14975 0.13390 0.23143 1.17449 0.81402 0.74665 0.58876 0.86208 0.92579 0.73315 0.05589 0.22312 0.05337 1.17426 0.81408 0.74388 0.57065 0.94196 0.88626 0.82564 0.15967 0.06915 0.21788 1.17438 0.81394 0.75461 0.42104 0.89190 0.80463 0.89447 -0.13078 0.11769 -0.15812 1.17436 0.81398 0.75077 0.56073 0.88841 0.79648 0.93611 0.04940 0.20784 0.22265 1.17436 0.81407 0.74948 0.55024 0.90891 0.81114 0.90036 0.12583 0.22843 0.13097 1.17445 0.81392 0.74252 0.66836 0.89458 0.82237 0.82991 0.00439 0.18148 -0.07406 1.17439 0.81408 0.75507 0.51586 0.90767 0.79796 0.90823 0.01012 0.17092 0.14542 1.17446 0.81395 0.74356 0.67076 0.77594 0.85721 0.91326 -0.01456 0.18608 -0.01525 0.51375 0.24532 0.50647 0.20358 0.51812 0.29363 0.51239 0.23721 0.51231 0.23704 0.50232 0.19319 0.49602 0.21391 0.49461 0.18246 0.50495 0.19367 0.51385 0.23856 0.51024 0.22632 0.48370 0.15672 0.48323 0.17321 0.47459 0.14484 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 Cl S O O O O O N N 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 -0.001473 0.005691 0.983336 -0.408861 -0.412666 -0.567423 -0.506111 -0.503442 -0.421121 -0.384784 0.484662 0.243165 0.554585 -0.684042 -0.468667 -0.046923 0.170758 -0.311764 -0.436621 -0.177326 -0.403425 0.416236 -0.400740 -0.393804 -0.057932 -0.199727 -0.105410 0.240927 0.289956 0.188252 0.250400 0.250657 0.304494 0.290076 0.322936 0.301387 0.247593 0.263439 0.359583 0.343560 0.380570 0.00000 -2.47771705e+00 -4.97789650e-01 -1.73516408e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2977 -1.2653 -4.4103 7.7919 -240.1400 -173.5204 -180.6529 -16.0953 -0.3967 -12.6357 -42.0356 24.5841 17.4515 -16.0953 -0.3967 -12.6357 176.8839 -98.2753 -30.6635 9.5442 -28.2659 -202.3995 25.0259 -14.4307 -11.0404 -3.4144 -34761.3628 -1706.2261 -1164.9897 -1100.4072 -879.6586 -858.1362 208.0527 50.2415 224.6527 -6001.2691 -5495.9228 -461.5461 -196.1068 -22.5244 -217.7212 0 -2458.142048 9.785E-9 2.318E-5 -31.252406,18.2776439,12.9747621,-11.9664958,-0.2949725,-9.3942977 C01 [X(C17H14Cl2N2O5S1)] -2.477717 -0.4977896 -1.7351641 @ -0.000007856 -0.000005966 0.000013252 -0.000013475 0.000002065 -0.000005258 0.000036373 0.000033679 0.000020992 0.000006782 0.000003176 0.000009233 -0.000021936 -0.000029123 0.000020201 0.000012914 0.000009740 0.000007968 0.000013561 -0.000015471 -0.000005795 -0.000006850 -0.000000135 -0.000010594 0.000033623 0.000042986 0.000017852 -0.000010852 -0.000031356 0.000052137 -0.000041833 0.000008009 0.000000655 -0.000012146 -0.000023977 0.000005413 -0.000045329 -0.000047525 -0.000031950 0.000035991 0.000004283 0.000005737 0.000061348 0.000003444 0.000010356 -0.000100091 -0.000048119 -0.000017196 -0.000005600 0.000022722 -0.000015123 0.000007282 0.000009045 -0.000005290 0.000001790 0.000019022 0.000019725 0.000010220 0.000033233 -0.000085314 0.000033389 -0.000004032 0.000009132 -0.000032973 0.000003052 0.000011552 0.000000799 -0.000017574 0.000025961 0.000014931 -0.000000196 0.000019501 0.000001179 0.000031599 -0.000065752 -0.000020730 0.000005412 -0.000019797 0.000047371 -0.000000830 0.000045300 -0.000000145 -0.000008756 -0.000007064 -0.000004127 -0.000001973 0.000000314 0.000002065 0.000002969 -0.000000058 0.000002664 0.000010405 0.000007099 0.000007771 -0.000008121 -0.000005697 -0.000003699 -0.000002203 -0.000001215 -0.000008807 -0.000003466 0.000004513 -0.000002321 0.000006051 -0.000017907 0.000001207 0.000005043 -0.000006666 0.000002399 -0.000002259 0.000002265 0.000004929 0.000001956 0.000003593 -0.000009748 -0.000006006 -0.000006507 0.000025239 0.000008996 -0.000001582 -0.000015309 -0.000009800 -0.000003987 415.16329999999977 AuxInfo=1/0/N:24,19,18,26,14,15,23,21,22,11,13,16,12,27,25,17,20,2,1,9,10,4,5,6,7,8,3/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:41ClClSOOOO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;;s9;;s11;s9;s11s13;s11;s3s15;s4s12;s12;s13s18;s5s10;s16s17;s20;s22;s22;s1s23;s24;s2s25s26;s14;s15;s18;s20;s19;s21;s9;s10;s23;s24;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000294386 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H14Cl2N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 415.16329999999977 0 1 AuxInfo=1/0/N:24,19,18,26,14,15,23,21,22,11,13,16,12,27,25,17,20,2,1,9,10,4,5,6,7,8,3/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:41ClClSOOOO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;;s9;;s11;s9;s11s13;s11;s3s15;s4s12;s12;s13s18;s5s10;s16s17;s20;s22;s22;s1s23;s24;s2s25s26;s14;s15;s18;s20;s19;s21;s9;s10;s23;s24;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28041.inp" -scrdir="/scratch/" chk=000294386-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 000294386 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 35 32 16 16 16 16 16 14 14 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000099 0.000037 0.079567 0.026650 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.381444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2628.1369705378 322 740 322 110 110 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 0 415.16329999999977 AuxInfo=1/0/N:24,19,18,26,14,15,23,21,22,11,13,16,12,27,25,17,20,2,1,9,10,4,5,6,7,8,3/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:41ClClSOOOO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;;s9;;s11;s9;s11s13;s11;s3s15;s4s12;s12;s13s18;s5s10;s16s17;s20;s22;s22;s1s23;s24;s2s25s26;s14;s15;s18;s20;s19;s21;s9;s10;s23;s24;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290810 0.000000 14.629705 15.768065 0.000000 11.788890 13.400713 5.180359 0.000000 5.280297 6.878617 9.414894 7.382406 0.000000 15.388076 16.259563 1.861026 5.612873 10.301095 0.000000 14.703497 15.705714 1.617901 6.458185 9.434652 2.829041 0.000000 15.471668 16.855733 1.618319 5.281072 10.304327 2.815138 2.807411 0.000000 7.620182 8.129681 7.710797 6.607284 3.134614 8.179758 7.667033 8.939387 0.000000 6.282103 6.807797 8.980981 7.270050 2.418432 9.468498 9.000147 10.129282 1.399841 0.000000 10.647122 11.699044 4.131503 3.795903 5.563754 4.752369 4.521230 5.252569 3.747937 4.918867 0.000000 10.448937 11.734613 4.663077 2.493651 5.605225 5.212196 5.437307 5.449818 4.278956 5.167588 1.451752 0.000000 8.404694 9.246892 6.560764 5.226071 3.570837 7.065279 6.718890 7.704515 1.406086 2.456421 2.467897 2.873180 0.000000 9.688285 10.518339 5.278972 4.979734 4.643047 5.841081 5.335631 6.521122 2.433935 3.721521 1.426538 2.487843 1.405942 0.000000 11.967575 12.985401 2.793106 4.254184 6.791278 3.559477 3.102472 4.081193 4.922227 6.190606 1.434214 2.492860 3.779089 2.488622 0.000000 12.913162 14.100478 1.871176 3.657426 7.776261 2.776326 2.862900 2.880764 6.137250 7.330295 2.413115 2.791994 4.880929 3.729371 1.386341 0.000000 11.626318 13.060378 4.111100 1.398745 6.862484 4.653041 5.240913 4.544160 5.722004 6.588747 2.494374 1.443634 4.316247 3.797607 2.857066 2.397995 0.000000 9.233657 10.565813 6.094532 2.982287 4.715467 6.570722 6.811827 6.847825 3.740029 4.294435 2.469879 1.432292 2.454109 2.825435 3.783329 4.223443 2.529837 0.000000 8.155859 9.288795 6.898525 4.373950 3.633573 7.370172 7.355441 7.835111 2.472629 2.905709 2.845415 2.468062 1.436163 2.451004 4.279591 5.069048 3.802396 1.392220 0.000000 5.316117 6.175806 9.702272 8.038273 1.466052 10.408286 9.612525 10.771927 2.465446 1.468551 5.749708 6.008461 3.438434 4.572447 6.963044 8.099280 7.388411 5.152058 3.846787 0.000000 12.818211 14.196170 2.813123 2.372805 7.868067 3.468983 4.117733 3.170213 6.533589 7.563517 2.875416 2.478181 5.162067 4.301821 2.489298 1.413212 1.398801 3.802903 4.946159 8.345279 0.000000 4.097776 4.640421 11.197279 9.271182 2.499445 11.829453 11.118664 12.273730 3.722319 2.448591 7.190156 7.359610 4.793841 6.005298 8.437528 9.567757 8.729827 6.363447 5.038024 1.535444 9.758469 0.000000 2.773561 4.125047 12.072788 9.728229 2.809215 12.795352 12.071027 13.029806 4.886543 3.585754 8.072134 8.059796 5.763020 7.012407 9.359659 10.397124 9.346848 6.957560 5.744705 2.551459 10.452907 1.411518 0.000000 4.623328 4.096443 11.852281 10.183079 3.822215 12.331657 11.699959 13.043430 4.167902 3.000654 7.871832 8.162504 5.429711 6.587184 9.070793 10.273461 9.574742 7.212907 5.833304 2.569409 10.558580 1.418664 2.442000 0.000000 1.809244 2.815306 13.440051 10.974651 4.216943 14.106023 13.437080 14.413040 6.099829 4.750396 9.405747 9.367245 7.046243 8.323489 10.707294 11.752369 10.649883 8.210868 6.994129 3.850167 11.787988 2.445261 1.409071 2.814399 0.000000 4.120213 2.777135 13.244811 11.383097 4.953009 13.689628 13.106904 14.427724 5.544947 4.330756 9.237566 9.459130 6.780131 7.971803 10.458542 11.645898 10.853659 8.432059 7.071105 3.866327 11.884758 2.455532 2.824133 1.409978 2.441250 0.000000 2.811406 1.807861 13.984431 11.744670 5.112342 14.522800 13.917850 15.067119 6.378943 5.054784 9.930513 10.002298 7.488360 8.748158 11.207613 12.326986 11.343772 8.876530 7.579409 4.368159 12.450123 2.832796 2.447010 2.441802 1.411246 1.411052 0.000000 10.082527 10.712111 5.335248 5.934997 5.065104 5.899726 5.070254 6.708249 2.672975 4.054778 2.176081 3.474854 2.175613 1.097146 2.700831 4.075978 4.667965 3.922546 3.451791 4.805995 4.930029 6.225205 7.340890 6.668478 8.628382 8.067015 8.950864 0.000000 12.304307 13.159347 2.901984 5.346934 7.104520 3.656706 2.627503 4.372441 5.067216 6.416548 2.209510 3.494949 4.150761 2.749435 1.094172 2.165004 3.950654 4.675610 4.939993 7.137969 3.470590 8.613757 9.625279 9.148574 10.962596 10.549107 11.383582 2.501977 0.000000 9.246555 10.741227 6.749541 2.697488 5.150714 7.174603 7.626563 7.316514 4.603759 4.918381 3.479292 2.207252 3.432992 3.923167 4.691672 4.900983 2.798840 1.098544 2.133113 5.716322 4.189933 6.783038 7.201948 7.686069 8.385563 8.808650 9.121127 5.020309 5.653566 0.000000 5.915377 6.631414 9.554736 8.477372 2.019972 10.342244 9.284475 10.671857 2.635954 2.140474 5.812729 6.305050 3.686558 4.555970 6.873616 8.084647 7.686461 5.666220 4.412410 1.110633 8.497758 2.181498 3.216886 2.929913 4.440732 4.240665 4.856893 4.552174 6.891269 6.363123 0.000000 7.270883 8.423494 7.979990 5.043318 3.276650 8.413197 8.447174 8.879337 2.692921 2.566525 3.938601 3.462492 2.182145 3.432249 5.372724 6.139599 4.695724 2.168872 1.093636 3.468226 5.925671 4.414000 4.992940 5.234930 6.162353 6.364438 6.766208 4.344482 6.013625 2.460918 4.266226 0.000000 13.714323 15.185400 2.944088 2.591224 8.830801 3.512738 4.449501 2.755906 7.611971 8.611092 3.967468 3.471548 6.231398 5.393858 3.472321 2.198811 2.171063 4.696841 5.924775 9.374913 1.092340 10.777284 11.419506 11.606601 12.749853 12.920596 13.449269 6.002922 4.361003 4.907582 9.544686 6.856751 0.000000 8.090528 8.388208 7.702737 7.273390 3.666909 8.185296 7.450391 9.021861 1.025613 2.089092 4.024273 4.840151 2.089495 2.602096 4.978922 6.295506 6.256484 4.540791 3.382605 2.837004 6.894536 4.051873 5.320734 4.308662 6.494449 5.698559 6.657399 2.396774 4.898588 5.484335 2.606353 3.709806 7.986151 0.000000 6.238100 6.342193 9.630704 7.820188 3.248212 9.955685 9.678444 10.825673 2.056991 1.024807 5.574686 5.783466 3.132481 4.386464 6.844025 7.978464 7.190840 4.848673 3.473129 2.137868 8.191200 2.505599 3.685643 2.626908 4.621203 3.836437 4.685326 4.687830 7.060306 5.389702 2.834712 2.982514 9.232128 2.623694 0.000000 2.898249 4.991592 11.773451 9.256794 2.391914 12.608998 11.826143 12.620932 5.053870 3.861619 7.856726 7.741229 5.713043 6.924080 9.138870 10.091396 8.948728 6.641538 5.555563 2.740195 10.067257 2.168856 1.093235 3.431361 2.176532 3.916960 3.438611 7.337054 9.471971 6.815886 3.403876 4.834015 10.989150 5.564490 4.185487 0.000000 5.719213 4.940045 11.386549 10.105018 4.220062 11.776284 11.162163 12.664228 3.759641 2.860546 7.505539 7.947890 5.119286 6.156671 8.624338 9.882034 9.384410 7.125993 5.734640 2.790635 10.279094 2.191657 3.441794 1.096375 3.910317 2.163195 3.427300 6.109855 8.610212 7.713823 2.929039 5.285156 11.349631 3.715243 2.393483 4.345442 0.000000 4.978245 2.884763 13.839767 12.152113 5.943399 14.186242 13.656246 15.088506 6.151293 5.043514 9.882837 10.173433 7.441406 8.579576 11.062071 12.283030 11.582433 9.186291 7.813578 4.750611 12.578763 3.451160 3.917797 2.183031 3.428045 1.093757 2.167054 8.596434 11.092935 9.594649 5.028409 7.140386 13.627448 6.206068 4.422403 5.010516 2.499058 0.000000 10.991089 12.649509 6.032059 0.988388 6.828226 6.457084 7.217348 6.220220 6.275329 6.769943 4.003233 2.567184 4.955473 4.981302 4.747725 4.386803 1.993302 2.537998 3.891835 7.517771 3.225271 8.660321 9.035453 9.598618 10.238194 10.741921 11.032299 6.017922 5.833444 1.944836 8.061066 4.392905 3.565397 7.042689 7.283719 8.553673 9.597613 11.532828 0.000000 5.336344 7.041235 9.315773 6.773281 0.992726 10.122778 9.503507 10.148234 3.221581 2.450156 5.380893 5.185537 3.413644 4.606782 6.701349 7.585709 6.396781 4.120440 3.097105 2.002952 7.517192 2.861213 3.035659 4.159941 4.380823 5.226850 5.316644 5.218251 7.152635 4.400598 2.826057 2.554127 8.446266 3.975324 3.182472 2.558455 4.590495 6.220585 6.132850 0.000000 16.365837 17.224590 2.357979 6.455641 11.251718 1.001670 3.102765 2.952300 9.127819 10.433332 5.722338 6.192639 8.038713 6.787694 4.475228 3.667190 5.567670 7.560501 8.368273 11.357288 4.318598 12.786371 13.763089 13.273400 15.078050 14.635149 15.486389 6.779016 4.460998 8.144554 11.253555 9.413807 4.194043 9.088391 10.919971 13.574360 12.695008 15.115393 7.336515 11.095049 0.000000 C17H14Cl2N2O5S 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 0 415.16329999999977 AuxInfo=1/0/N:24,19,18,26,14,15,23,21,22,11,13,16,12,27,25,17,20,2,1,9,10,4,5,6,7,8,3/E:(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,25.1,26.1/rA:41ClClSOOOO1O1NNC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;;s9;;s11;s9;s11s13;s11;s3s15;s4s12;s12;s13s18;s5s10;s16s17;s20;s22;s22;s1s23;s24;s2s25s26;s14;s15;s18;s20;s19;s21;s9;s10;s23;s24;s26;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4958236 0.0374148 0.0361724 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= 20503 NPrTT= 102984 LenC2= 14219 LenP2D= 42999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.23D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 271 271 271 275 275 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2457.35836040093 -2457.11475281543 0.243607585505 -2457.47052118499 -0.355768369557 -2456.45133817469 1.019183010292 -2458.02007825212 -1.568740077422 -2457.86032111684 0.159757135272 -2457.98083451364 -0.120513396791 -2458.13095187025 -0.150117356617 -2458.14046364093 -0.009511770675 -2458.14182236755 -0.001358726628 -2458.14194684130 -0.000124473745 -2458.14196287160 -0.000016030296 -2458.14200093965 -0.000038068056 -2458.14200574157 -0.000004801923 -2458.14199575681 0.000009984766 -2458.14200884824 -0.000013091429 -2458.14201073471 -0.000001886472 -2458.14201078759 -0.000000052885 -2458.14201079294 -0.000000005350 -2458.14201079321 -0.000000000266 -2458.14201079316 0.000000000046 -2458.14201079321 -0.000000000050 -2458.14201079 22 2.449236195154e+03 -1.104945373939e+04 3.513938562908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334072 IEndB= 334072 NGot= 939524096 MDV= 939310671 LenX= 939310671 LenY= 939206546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 1.06D+03 1.60D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.87D+02 3.46D+00. 123 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.35D+00 1.66D-01. 123 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 3.08D-03 6.95D-03. 116 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 8.07D-07 6.00D-05. 28 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 7.71D-11 7.61D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 1.20D-14 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.85D-15 Solved reduced A of dimension 639 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.385 2.881 245.748 -25.674 5.019 152.310 786.443 -34.438 589.872 -66.021 3.997 315.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5477.900S 2018-04-23T04:08:36.000+02:00 -100.72853 -100.72685 -88.31663 -18.81525 -18.79857 -18.78582 -18.78088 -18.78079 -14.07128 -14.06446 -10.02116 -10.00079 -10.00040 -9.99623 -9.97862 -9.97008 -9.95764 -9.95349 -9.95102 -9.94935 -9.94800 -9.94456 -9.94234 -9.93447 -9.93347 -9.92918 -9.92620 -9.20742 -9.20576 -7.90716 -7.03358 -7.03191 -7.01940 -7.01871 -7.01776 -7.01703 -5.92676 -5.92586 -5.92425 -0.99980 -0.99561 -0.97480 -0.93596 -0.91404 -0.89660 -0.85469 -0.82900 -0.80806 -0.79882 -0.79012 -0.76675 -0.72667 -0.71686 -0.71043 -0.70123 -0.67906 -0.64945 -0.63625 -0.59996 -0.59227 -0.58369 -0.57463 -0.56569 -0.53224 -0.52439 -0.51173 -0.50778 -0.49274 -0.48472 -0.47199 -0.47039 -0.46531 -0.44644 -0.44503 -0.43117 -0.42540 -0.42045 -0.41712 -0.41304 -0.40410 -0.40199 -0.39350 -0.39070 -0.38447 -0.37154 -0.36546 -0.36228 -0.35735 -0.35728 -0.33517 -0.32717 -0.32450 -0.32179 -0.31859 -0.31533 -0.30000 -0.29321 -0.28217 -0.28132 -0.27175 -0.26456 -0.26178 -0.25852 -0.25697 -0.25393 -0.24816 -0.24270 -0.23843 -0.22102 -0.19608 -0.11767 -0.09523 -0.08136 -0.08042 -0.07032 -0.06094 -0.04490 -0.02431 -0.00327 -0.00246 0.00759 0.01809 0.01978 0.03125 0.04375 0.04628 0.04813 0.05249 0.07487 0.08600 0.09164 0.09432 0.10643 0.11083 0.11314 0.12551 0.12662 0.14553 0.15038 0.16042 0.16196 0.16659 0.17192 0.17990 0.18803 0.19387 0.20497 0.20846 0.21505 0.21790 0.23286 0.24083 0.24346 0.24948 0.25795 0.26718 0.27851 0.28032 0.28592 0.29233 0.29733 0.29945 0.31065 0.31539 0.31655 0.32141 0.33210 0.33352 0.33610 0.34143 0.34697 0.35313 0.35495 0.35657 0.36007 0.36260 0.36554 0.37173 0.37455 0.37660 0.37884 0.38718 0.39209 0.39821 0.40245 0.40950 0.41472 0.42520 0.42987 0.43337 0.43857 0.44402 0.45138 0.46750 0.47474 0.48679 0.49309 0.49893 0.50402 0.50768 0.51334 0.52176 0.53420 0.54556 0.54885 0.57371 0.57904 0.58471 0.59232 0.59734 0.60353 0.60792 0.61576 0.61912 0.62656 0.63406 0.64094 0.65339 0.66495 0.67870 0.68714 0.68936 0.69941 0.70204 0.70890 0.71313 0.72636 0.73383 0.74382 0.74700 0.75702 0.76883 0.78107 0.78883 0.79363 0.80554 0.81059 0.81756 0.83474 0.83590 0.84357 0.87070 0.87840 0.88118 0.89438 0.89746 0.91922 0.92483 0.93305 0.95394 0.96402 0.96870 0.97913 0.98164 0.99220 1.01773 1.02747 1.03295 1.04395 1.04817 1.07492 1.08508 1.09237 1.11500 1.13015 1.13589 1.16919 1.18129 1.21784 1.23550 1.27618 1.29493 1.30427 1.33921 1.37454 1.38289 1.39479 1.40341 1.42778 1.47111 1.59584 1.70447 1.72328 5.01361 5.05417 5.09145 5.83469 5.83783 5.87134 5.87626 5.89958 5.93608 7.31855 8.72452 8.88664 22.22457 22.24738 22.45282 22.48163 22.52431 22.53036 22.54942 22.56329 22.58981 22.61434 22.65720 22.66674 22.69449 22.71890 22.74269 22.74682 22.77300 31.40996 31.49310 41.35747 41.41462 41.45320 41.48965 41.49924 191.55200 217.61966 217.79988 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 Cl S O O O O O N N 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 -0.001493 0.005687 0.983247 -0.408885 -0.412652 -0.567416 -0.506099 -0.503434 -0.421050 -0.384849 0.484584 0.243261 0.554602 -0.684005 -0.468562 -0.047006 0.170858 -0.311847 -0.436600 -0.177362 -0.403411 0.416468 -0.400828 -0.393970 -0.057900 -0.199753 -0.105398 0.240890 0.289925 0.188276 0.250394 0.250625 0.304498 0.290058 0.322945 0.301427 0.247618 0.263451 0.359582 0.343561 0.380563 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 26 27 Cl Cl S O O O O O N N C C C C C C C C C C C C C C C C C -0.001493 0.005687 0.983247 -0.049303 -0.069091 -0.186853 -0.506099 -0.503434 -0.130993 -0.061904 0.484584 0.243261 0.554602 -0.443115 -0.178638 -0.047006 0.170858 -0.123571 -0.185975 0.073032 -0.098913 0.416468 -0.099401 -0.146351 -0.057900 0.063699 -0.105398 0.00000 2.49389623e+00 -6.40601068e-01 -1.66404613e+00 4.77384835e+02 2.88101967e+00 2.45747837e+02 -2.56737176e+01 5.01904994e+00 1.52309881e+02 -11.1228 -3.7750 -3.2440 -0.0021 -0.0010 0.0011 6.6067 11.0586 17.5997 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 4.9833 10.8858 17.4728 24.7528 37.2983 58.4460 67.8706 89.8357 100.7941 106.4316 130.1527 148.0795 161.3649 173.9722 182.8936 193.1144 206.0848 220.8124 240.2206 246.6156 256.1666 284.6742 289.7699 290.4216 292.4991 307.1979 317.5571 326.7543 340.0025 385.5627 409.7398 416.0460 419.7858 440.5094 445.2664 453.4584 491.6012 500.5564 508.6646 522.9625 530.8465 572.9322 581.7118 588.9465 592.2482 603.0735 620.8658 649.7657 661.8544 692.7490 713.1682 732.9306 761.2328 765.1150 814.3246 818.6399 823.7703 845.0536 854.4402 864.4283 872.6281 913.5676 919.0063 930.5447 944.0725 953.5019 959.2399 967.6383 1004.9282 1046.7341 1052.8275 1065.6326 1079.2125 1114.8481 1133.0686 1146.2819 1148.1875 1173.9048 1183.0166 1211.0829 1231.8833 1246.2053 1256.5085 1266.4369 1278.3370 1325.8350 1339.4364 1351.1686 1372.7489 1377.5970 1383.2113 1426.0479 1437.0009 1442.1565 1454.9947 1456.4178 1504.7255 1536.7039 1568.8441 1594.9441 1596.8210 1604.3006 1638.8253 2966.5971 3096.7554 3121.7936 3131.3771 3159.0566 3163.9918 3170.3385 3173.2467 3185.0931 3461.6049 3479.8904 3485.8004 3543.0434 3592.3850 9.9875 10.3947 9.6273 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