Gaussian 09 GINC-KIMIK2034 CBGUSER 000066118 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.2107999999999 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,11,13,15,2,1/CRV:13.2,14.2,15.1/rA:40S1N2CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18708.inp" -scrdir="/scratch/" chk=000066118.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066118 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 13 15 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 1.5928 1.4635 1.1749 1.5325 1.5306 1.0967 1.0969 1.5329 1.0975 1.0975 1.5321 1.0969 1.097 1.5308 1.097 1.0968 1.5309 1.0972 1.097 1.5321 1.097 1.0969 1.5324 1.0965 1.0962 1.5291 1.0972 1.0972 1.5246 1.0966 1.0971 1.5213 1.0961 1.0961 1.0984 1.0982 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 2 2 2 11 11 36 12 12 12 38 38 39 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 114.9195 113.3164 109.0053 108.9914 109.4534 109.0781 106.7882 115.9425 108.6967 108.4118 108.3224 108.7593 106.2917 113.297 109.0781 109.2513 109.1087 109.1131 106.7862 113.4282 108.7288 109.2063 109.128 109.3658 106.7671 113.3588 108.9415 109.0557 109.1771 109.3144 106.7829 113.3696 109.1221 109.1927 108.8586 109.3128 106.7732 111.118 109.428 109.0875 109.6982 110.1927 107.2303 113.5386 109.1561 108.7706 109.1385 109.3082 106.7031 112.5134 109.6016 109.2525 108.8153 109.4136 107.096 111.3593 109.7812 109.7832 109.436 109.1266 107.2613 109.8923 110.7504 110.5096 109.2857 108.6149 107.7299 111.0277 110.2373 110.9888 108.067 108.3234 108.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 1 1 15 15 2 2 36 36 -1 -2 180.9353 estimate D2E/DX2|estimate D2E/DX2 179.4659 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 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 36 37 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 40 179.9431 59.0997 -60.2029 -176.3104 -54.0545 61.0828 61.5476 -176.1964 -61.0591 -54.6591 67.5968 -177.2659 -179.4681 -57.7283 58.6613 -57.5762 64.1636 -179.4467 58.9291 -179.331 -62.9414 -177.5244 -55.9233 60.2235 60.0218 -178.3771 -62.2302 -55.1009 66.5001 -177.353 178.9805 57.2101 -58.9906 57.2578 -64.5126 179.2867 -59.0717 179.1578 62.9571 176.3742 54.874 -61.4919 54.9966 -66.5035 177.1305 -61.4623 177.0375 60.6715 -178.8217 59.8881 -57.1396 -57.1831 -178.4733 64.4991 59.2937 -61.9965 -179.0242 -178.8881 -56.8898 59.1764 -57.2404 64.7579 -179.1759 59.0449 -178.9568 -62.8906 -177.6159 -56.4037 60.6562 -56.4841 64.728 -178.2121 61.3492 -177.4387 -60.3788 -176.916 61.7282 -55.9484 61.0759 -60.2799 -177.9564 -55.2799 -176.6357 65.6878 -60.5282 61.1936 178.4715 177.8115 -60.4667 56.8112 61.1082 -177.1701 -59.8921 60.4175 -179.8575 -60.128 -178.0256 -58.3006 61.4289 -60.9337 58.7913 178.5208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 226 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 50475 LenC2= 7868 LenP2D= 24592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.15D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00268 0.00330 0.00336 0.00341 0.00347 0.00352 0.00359 0.00364 0.00385 0.00433 0.00484 0.01019 0.03437 0.03439 0.03446 0.03449 0.03453 0.03462 0.03483 0.03519 0.03523 0.03555 0.04655 0.04774 0.04795 0.04799 0.04801 0.04805 0.04806 0.04808 0.04815 0.04833 0.04861 0.05296 0.05533 0.05612 0.07019 0.08364 0.08420 0.08428 0.08437 0.08443 0.08454 0.08459 0.08461 0.08468 0.08562 0.11336 0.12215 0.12271 0.12276 0.12283 0.12292 0.12297 0.12298 0.12303 0.12313 0.12422 0.13919 0.15754 0.16002 0.16030 0.16040 0.21450 0.21902 0.21907 0.21909 0.21910 0.21913 0.21916 0.22001 0.22098 0.22214 0.22549 0.29090 0.29180 0.29224 0.29233 0.29259 0.29347 0.29369 0.29467 0.29492 0.29885 0.30696 0.33819 0.33910 0.33943 0.33961 0.33992 0.33994 0.33999 0.34013 0.34015 0.34020 0.34021 0.34025 0.34031 0.34033 0.34044 0.34048 0.34059 0.34085 0.34101 0.34116 0.34135 0.34243 0.34278 0.34284 0.35041 0.40606 0.52659 1.68357 RFO step: Lambda=-3.32796422D-08. 1 2 3 0.00074570 0.00000246 0.00000000 0.00000096 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 3.09428 2.70535 2.27564 2.92017 2.92015 2.09804 2.09829 2.92030 2.09817 2.09791 2.92022 2.09739 2.09796 2.92045 2.09815 2.09827 2.92022 2.09767 2.09833 2.92043 2.09815 2.09830 2.91678 2.09792 2.09430 2.92128 2.09826 2.09834 2.92927 2.09502 2.09243 2.91804 2.09618 2.09629 2.09591 2.09470 2.09112 2.08940 2.09108 3.11467 1.97831 1.90645 1.90643 1.90676 1.90766 1.85413 1.97780 1.90735 1.90700 1.90684 1.90692 1.85384 1.97635 1.90732 1.90713 1.90682 1.90787 1.85438 1.97902 1.90677 1.90710 1.90655 1.90653 1.85368 1.97489 1.90626 1.90661 1.90660 1.91051 1.85515 1.97863 1.90687 1.90710 1.90678 1.90665 1.85365 1.96702 1.90890 1.90767 1.90899 1.90988 1.85819 1.97874 1.90804 1.90817 1.90561 1.90555 1.85355 1.98528 1.91719 1.91986 1.86856 1.90201 1.86665 1.97239 1.90482 1.90492 1.91200 1.91182 1.85412 1.96919 1.89653 1.89683 1.91100 1.91654 1.87108 1.93661 1.94723 1.93688 1.88139 1.87758 1.88135 3.13813 3.13094 -1.66840 2.49211 0.46152 3.13999 -1.01233 1.00927 1.00953 3.14040 -1.12119 -1.01161 1.11926 3.14086 3.13841 -1.01495 1.00737 -1.01449 1.11534 3.13765 1.00750 3.13733 -1.12354 3.14079 -1.01149 1.00966 1.00964 3.14055 -1.12149 -1.01163 1.11928 3.14043 3.13518 1.00740 -1.01495 1.00508 -1.12271 3.13813 -1.01737 3.13803 1.11568 -3.14125 1.01092 -1.01024 1.01090 -1.12011 -3.14127 -1.00981 -3.14082 1.12120 3.13587 1.00844 -1.01964 -1.01972 3.13603 1.10796 1.00499 -1.12244 3.13267 -3.14087 -1.01044 1.01186 -1.00982 1.12061 -3.14027 1.01106 3.14149 -1.11940 -3.13774 -1.04384 1.00634 -1.01036 1.08354 3.13372 1.01901 3.11291 -1.12009 -3.13987 1.01134 -1.00805 1.01153 -1.12045 -3.13984 -1.00796 -3.13994 1.12386 -1.10255 1.01192 3.06185 3.05946 -1.10925 0.94067 1.04634 -3.12237 -1.07244 1.04376 -3.14118 -1.04279 -3.11148 -1.01322 1.08516 -1.08419 1.01406 3.11245 0.00003 0.00003 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 0.00018 -0.00079 -0.00069 -0.00082 -0.00076 -0.00067 -0.00080 -0.00092 -0.00082 -0.00095 -0.00058 -0.00068 -0.00054 -0.00064 -0.00074 -0.00060 -0.00060 -0.00071 -0.00057 -0.00030 -0.00060 -0.00030 -0.00036 -0.00066 -0.00036 -0.00028 -0.00058 -0.00028 0.00014 0.00017 0.00019 0.00020 0.00022 0.00025 0.00014 0.00017 0.00019 0.00005 -0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00033 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00002 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0.00004 -0.00004 -0.00001 0.00006 -0.00002 0.00001 0.00005 0.00005 0.00006 0.00006 0.00006 0.00007 0.00005 0.00006 0.00006 3.09433 2.70531 2.27562 2.92018 2.92014 2.09804 2.09828 2.92030 2.09816 2.09790 2.92023 2.09740 2.09796 2.92044 2.09815 2.09826 2.92020 2.09767 2.09833 2.92042 2.09815 2.09830 2.91677 2.09792 2.09430 2.92128 2.09826 2.09834 2.92925 2.09501 2.09243 2.91802 2.09618 2.09629 2.09589 2.09472 2.09112 2.08940 2.09109 3.11500 1.97832 1.90645 1.90641 1.90678 1.90764 1.85413 1.97778 1.90734 1.90701 1.90682 1.90694 1.85385 1.97636 1.90734 1.90711 1.90682 1.90786 1.85438 1.97904 1.90677 1.90708 1.90656 1.90653 1.85369 1.97488 1.90626 1.90661 1.90662 1.91050 1.85514 1.97864 1.90687 1.90709 1.90679 1.90664 1.85365 1.96707 1.90889 1.90770 1.90897 1.90986 1.85818 1.97873 1.90806 1.90816 1.90561 1.90555 1.85354 1.98529 1.91717 1.91986 1.86857 1.90204 1.86661 1.97240 1.90481 1.90491 1.91202 1.91182 1.85411 1.96920 1.89646 1.89683 1.91101 1.91659 1.87107 1.93661 1.94724 1.93688 1.88139 1.87757 1.88135 3.13792 3.13042 -1.66765 2.49289 0.46235 3.14015 -1.01221 1.00941 1.00966 3.14048 -1.12108 -1.01147 1.11936 3.14098 3.13862 -1.01471 1.00760 -1.01425 1.11560 3.13791 1.00774 3.13759 -1.12329 3.14085 -1.01141 1.00973 1.00973 3.14066 -1.12138 -1.01156 1.11937 3.14051 3.13563 1.00781 -1.01452 1.00549 -1.12233 3.13853 -1.01695 3.13842 1.11609 -3.14080 1.01136 -1.00980 1.01134 -1.11969 -3.14084 -1.00937 -3.14040 1.12163 3.13596 1.00854 -1.01952 -1.01962 3.13615 1.10809 1.00509 -1.12232 3.13280 -3.14075 -1.01030 1.01199 -1.00968 1.12077 -3.14012 1.01119 -3.14155 -1.11926 -3.13776 -1.04386 1.00626 -1.01040 1.08351 3.13363 1.01894 3.11284 -1.12022 -3.13990 1.01128 -1.00808 1.01148 -1.12053 -3.13988 -1.00800 -3.14000 1.12382 -1.10252 1.01187 3.06183 3.05949 -1.10930 0.94066 1.04640 -3.12239 -1.07243 1.04381 -3.14112 -1.04273 -3.11141 -1.01316 1.08523 -1.08414 1.01412 3.11251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000009 0.004661 0.000748 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.233069e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 13 15 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 39 40 1.6374 1.4316 1.2042 1.5453 1.5453 1.1102 1.1104 1.5454 1.1103 1.1102 1.5453 1.1099 1.1102 1.5454 1.1103 1.1104 1.5453 1.11 1.1104 1.5454 1.1103 1.1104 1.5435 1.1102 1.1083 1.5459 1.1104 1.1104 1.5501 1.1086 1.1073 1.5442 1.1093 1.1093 1.1091 1.1085 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 2 2 2 11 11 36 12 12 12 38 38 39 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 178.4575 113.3486 109.2317 109.2304 109.2493 109.3006 106.2338 113.3197 109.2829 109.2632 109.2538 109.2582 106.2171 113.2362 109.2815 109.2705 109.2525 109.3131 106.2484 113.3895 109.25 109.2688 109.2371 109.2362 106.2083 113.1526 109.2204 109.2408 109.2402 109.4639 106.2921 113.3672 109.2553 109.2685 109.2505 109.2432 106.2065 112.7022 109.3722 109.3014 109.3772 109.428 106.4667 113.3736 109.3228 109.33 109.1832 109.1801 106.2007 113.7482 109.847 109.9998 107.0605 108.977 106.9512 113.0093 109.1383 109.1439 109.5498 109.5393 106.2333 112.8261 108.6634 108.6804 109.492 109.8095 107.2048 110.9594 111.5683 110.9751 107.7957 107.5772 107.7934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 1 15 2 36 -1 179.8018 -DE/DX|=|-0.0001 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 15 15 15 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 36 37 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 2 36 37 2 36 37 2 36 37 38 39 40 38 39 40 38 39 -95.5923 142.7874 26.443 179.908 -58.0023 57.8271 57.8417 179.9314 -64.2392 -57.9607 64.129 179.9583 179.8178 -58.1522 57.7179 -58.1258 63.9043 179.7744 57.7257 179.7557 -64.3742 179.954 -57.954 57.8495 57.8481 179.9401 -64.2564 -57.9622 64.1298 179.9333 179.6329 57.7195 -58.1522 57.5866 -64.3267 179.8015 -58.2911 179.7956 63.9239 -179.9806 57.9216 -57.8826 57.9202 -64.1775 -179.9818 -57.858 -179.9557 64.24 179.6719 57.7792 -58.4208 -58.4259 179.6814 63.4814 57.5817 -64.3111 179.489 -179.9587 -57.894 57.9753 -57.8583 64.2065 -179.9243 57.9292 -180.0061 -64.1369 -179.7792 -59.8076 57.6592 -57.8893 62.0823 179.5491 58.385 178.3566 -64.1766 -179.9011 57.9453 -57.7569 57.9565 -64.1971 -179.8994 -57.7516 -179.9052 64.3926 -63.1715 57.979 175.4311 175.294 -63.5555 53.8966 59.951 -178.8985 -61.4464 59.8029 -179.9761 -59.7474 -178.2744 -58.0534 62.1753 -62.1195 58.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.2107999999999 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,11,13,15,2,1/CRV:13.2,14.2,15.1/rA:40S1N2CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.767590 0.000000 9.386436 6.756010 0.000000 10.360209 7.856388 1.532480 0.000000 7.922206 5.362184 1.530577 2.558898 0.000000 11.829370 9.266092 2.598739 1.532858 3.953766 0.000000 7.075293 4.382003 2.558267 3.930085 1.532066 5.156113 0.000000 12.827547 10.376634 3.955557 2.561042 5.118691 1.530799 6.467988 0.000000 5.584343 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4.785942 4.449802 5.164655 5.455566 3.125274 2.582394 7.040223 6.816890 3.096112 2.541055 7.945338 7.747735 0.000000 4.384413 2.758660 4.250187 5.282724 2.811195 6.688068 2.179077 7.826986 1.108256 9.206235 2.179118 10.390626 2.825591 11.747630 3.251413 4.437952 4.785739 5.466991 5.163940 2.579627 3.141288 6.807996 7.040268 2.529860 3.096121 7.748159 7.952629 1.777137 0.000000 12.981023 12.002030 5.284001 4.255172 6.691978 2.812474 7.825887 2.181012 9.205098 1.110353 10.377004 2.179597 11.755230 2.803570 12.348396 5.164884 5.462291 4.789024 4.448359 6.817161 7.043334 2.583909 3.134526 7.743821 7.948574 2.536566 3.096234 9.466112 9.294990 0.000000 13.460296 12.176421 5.284265 4.255531 6.692697 2.813240 7.825458 2.181136 9.206863 1.110393 10.376370 2.179586 11.755465 2.801927 12.660450 5.461799 5.165580 4.447897 4.790041 7.046055 6.817189 3.136404 2.584181 7.943451 7.746037 3.096331 2.536154 9.301329 9.466554 1.775905 0.000000 6.118610 3.400042 5.291138 6.695786 4.257695 7.833768 2.820667 9.213367 2.184801 10.396427 1.108634 11.759598 2.154121 12.960651 4.533794 5.477316 5.171666 6.814763 7.048582 4.791293 4.443531 7.960316 7.753042 3.154458 2.591235 9.473783 9.300149 2.529334 3.097722 10.493041 10.337199 0.000000 5.010494 2.744574 5.274963 6.686834 4.251867 7.817841 2.805571 9.202816 2.185739 10.380922 1.107264 11.748078 2.178333 12.945578 3.606112 5.157526 5.446836 7.039367 6.817083 4.450431 4.787202 7.738463 7.934002 2.578605 3.120718 9.298881 9.462083 3.099239 2.544690 10.322329 10.470242 1.780703 0.000000 13.773884 13.075585 6.689937 5.282737 7.826374 4.252038 9.206227 2.810054 10.385939 2.178195 11.742002 1.109251 12.967010 2.182019 13.304182 6.812809 7.040773 5.461696 5.165662 7.749977 7.947142 4.443781 4.785951 9.295023 9.463857 2.581424 3.134049 10.478410 10.329562 2.532607 3.093349 11.962581 11.821212 0.000000 14.224193 13.233977 6.688928 5.281460 7.825398 4.251610 9.204526 2.808693 10.385903 2.178312 11.740042 1.109308 12.965626 2.181926 13.592259 7.039485 6.812392 5.163484 5.460604 7.950130 7.745748 4.785469 4.444775 9.460740 9.293391 3.130934 2.580398 10.328124 10.482345 3.093445 2.534029 11.824974 11.949261 1.774535 0.000000 4.757830 2.072643 6.702445 7.841873 5.297040 9.221017 4.262332 10.406232 2.825480 11.768122 2.186383 12.978295 1.109109 14.322752 3.178276 7.051077 6.825297 7.766481 7.964283 5.475935 5.184248 9.476694 9.310558 4.793530 4.451208 10.499636 10.349553 2.602029 3.154836 11.970620 11.839688 2.504291 3.094873 13.051570 12.929941 0.000000 4.732060 2.072372 7.336751 8.655447 6.085631 9.918253 4.757119 11.231680 3.536937 12.500850 2.190003 13.810668 1.108466 15.077590 3.159963 7.444782 7.422104 8.771544 8.789602 6.272824 6.249637 9.997718 9.981041 4.923270 4.888490 11.336344 11.321385 3.808928 3.850266 12.565051 12.552148 2.444449 2.522910 13.893887 13.880761 1.784967 0.000000 15.857914 14.722174 7.860986 6.724351 9.241658 5.317820 10.421587 4.283914 11.784574 2.843678 12.980424 2.198041 14.347574 1.106573 15.150755 7.982603 7.781153 6.845760 7.075257 9.501617 9.330751 5.497846 5.199761 10.510940 10.361600 4.814927 4.472163 11.858009 11.989325 3.166443 2.615591 12.952731 13.057398 3.108274 2.547765 14.418274 15.158964 0.000000 16.205858 15.343922 8.672730 7.363354 9.944751 6.100077 11.248559 4.782096 12.523671 3.540536 13.817084 2.205035 15.113461 1.105663 15.654152 8.789830 8.789857 7.466456 7.467699 10.024218 10.020979 6.266791 6.266294 11.337330 11.338860 4.939872 4.939601 12.586632 12.587396 3.819926 3.818930 13.909546 13.896865 2.530464 2.530632 15.176187 15.992933 1.787416 0.000000 15.452851 14.579108 7.861787 6.725403 9.242510 5.318088 10.423042 4.284900 11.784614 2.843478 12.982154 2.198225 14.348831 1.106554 14.891307 7.782041 7.982969 7.074923 6.848885 9.333818 9.499720 5.201065 5.495868 10.360980 10.515603 4.475129 4.815160 11.990006 11.855194 2.617160 3.163344 13.079166 12.939483 2.548484 3.108358 14.528167 15.171017 1.785647 1.787374 0.000000 1.1775577 0.0821724 0.0777896 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= 186 187 188 188 189 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 10440 NPrTT= 50475 LenC2= 7923 LenP2D= 24610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.19D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 189 190 191 191 191 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -961.863665004193 -961.885601892573 -0.021936888380 -962.103701213675 -0.218099321102 -961.415453471704 0.688247741971 -962.227674303537 -0.812220831833 -962.280423803005 -0.052749499468 -962.288521011005 -0.008097208000 -962.289481441342 -0.000960430337 -962.289489238367 -0.000007797025 -962.289428796733 0.000060441635 -962.289428554553 0.000000242180 -962.289428981226 -0.000000426672 -962.289429021501 -0.000000040276 -962.289429026624 -0.000000005123 -962.289429028234 -0.000000001609 -962.289429028467 -0.000000000234 -962.289429028458 0.000000000009 -962.289429028 17 9.591620468588e+02 -4.164968929783e+03 1.288495527544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.75375894e-01 -8.38556027e-01 2.89302476e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021238616 0.012161469 0.003809419 -0.082037718 -0.049888345 -0.012587813 -0.004071751 -0.000318031 0.001116457 0.000206953 0.002634751 0.001994967 -0.000105487 -0.001883315 -0.001459751 0.004124108 -0.000521688 -0.001680170 -0.002656377 0.003788125 0.001500250 0.000042853 -0.001658021 -0.001659797 -0.002669343 -0.006436041 -0.003290542 0.004973485 0.002896958 0.002432830 -0.001747216 0.004152873 0.001976294 0.002006899 -0.003899205 -0.000446466 -0.028544653 -0.031152844 -0.000639127 -0.005516754 0.003073912 0.000148228 0.092538053 0.070315818 0.005644670 0.000341826 -0.002975511 -0.008053119 -0.000769158 -0.008196000 0.003254608 0.000912915 0.003342299 0.007996178 0.000486191 0.007690869 -0.003671610 0.001103896 0.007779650 -0.003144833 -0.000122830 0.002702543 0.007843007 -0.001194577 -0.003585258 -0.007946370 -0.001323887 -0.007496436 0.003828530 0.000064605 -0.002609764 -0.007758561 -0.000952887 -0.007756252 0.003274863 0.001767617 0.007551824 -0.003571513 0.000063707 0.003162704 0.007777914 0.000726320 0.002477552 0.008239654 0.003049607 0.006190055 -0.002884566 -0.000391656 -0.002957373 -0.007580735 -0.002255359 -0.007193798 0.003645742 -0.000908691 -0.006904005 0.003685630 0.000702042 -0.001338057 -0.006484467 0.002057315 0.007006872 -0.003435619 0.001561865 0.003567782 0.007254509 0.000989252 0.003458752 0.005510407 0.006837126 -0.001206099 -0.001938764 -0.001675356 -0.006123117 0.003568138 -0.007607533 0.003060546 0.000431531 -0.001244014 -0.002916193 -0.006700004 0.092538053 0.015064488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.321134653283 -962.321276666149 -0.000142012866 -962.321276879575 -0.000000213427 -962.321235664557 0.000041215019 -962.321227578740 0.000008085816 -962.321235920374 -0.000008341634 -962.321236345067 -0.000000424692 -962.321236347468 -0.000000002402 -962.321236347785 -0.000000000317 -962.321236347823 -0.000000000038 -962.321236348 10 9.580978877697e+02 -4.152247361520e+03 1.282780154808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74107 1.22733 0.97769 1.00919 1.08786 0.82742 1.80277 1.79186 1.80066 0.21073 0.21293 0.21117 0.74683 0.60454 0.71911 0.79602 0.41164 0.72306 1.15911 0.83117 0.84436 0.47962 1.05028 1.01203 1.04129 0.28813 -0.14093 0.18708 1.17431 0.81421 0.72347 0.61924 0.85949 0.88647 0.90531 0.05197 0.15746 0.19284 1.17431 0.81421 0.72348 0.61929 0.85999 0.88636 0.90494 0.05225 0.15742 0.19285 1.17431 0.81421 0.72332 0.62093 0.85944 0.88675 0.90590 0.05288 0.15525 0.19269 1.17431 0.81421 0.72357 0.61859 0.85979 0.88618 0.90484 0.05207 0.15676 0.19135 1.17431 0.81422 0.72330 0.62135 0.85758 0.88736 0.90712 0.04573 0.15421 0.18853 1.17431 0.81422 0.72385 0.61797 0.86034 0.88610 0.90463 0.04838 0.15680 0.18642 1.17429 0.81424 0.72341 0.61989 0.85702 0.89237 0.90822 0.04531 0.15194 0.18001 1.17432 0.81423 0.72488 0.61176 0.85939 0.88536 0.90429 0.04405 0.15044 0.18438 1.17431 0.81422 0.72633 0.62118 0.83985 0.89505 0.92042 0.02599 0.15652 0.20216 1.17431 0.81428 0.72448 0.60705 0.85348 0.88829 0.90687 0.04584 0.15906 0.18310 1.17431 0.81430 0.73440 0.63917 0.92685 0.79463 0.92157 0.13190 0.10049 0.17531 1.17427 0.81436 0.72497 0.68415 0.87907 0.90856 0.91077 0.16034 0.21676 0.22323 1.17457 0.81431 0.79981 0.63145 0.78946 0.93151 0.81842 0.21954 0.15425 0.19822 0.51382 0.29131 0.51390 0.29360 0.51386 0.29309 0.51376 0.29115 0.51349 0.28794 0.51378 0.29286 0.51377 0.29371 0.51382 0.29485 0.51348 0.28950 0.51372 0.29621 0.51362 0.29610 0.51366 0.29707 0.51325 0.29499 0.51269 0.26968 0.51354 0.29856 0.51356 0.29927 0.51181 0.27960 0.51228 0.26557 0.51418 0.29056 0.51420 0.29117 0.51007 0.25774 0.51088 0.24723 0.51096 0.27968 0.51141 0.27334 0.51094 0.27928 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 S N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.098130 0.247855 -0.384768 -0.385094 -0.385675 -0.381683 -0.373707 -0.373014 -0.366706 -0.353110 -0.376006 -0.356772 -0.412925 -0.696479 -0.531539 0.194874 0.192503 0.193055 0.195083 0.198562 0.193356 0.192520 0.191333 0.197018 0.190073 0.190280 0.189271 0.191759 0.217627 0.187899 0.187167 0.208584 0.222154 0.195260 0.194629 0.232197 0.241893 0.209361 0.215252 0.209780 0.00000 -6.95007113e-01 -1.47625355e+00 7.29202129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7665 -3.7523 1.8534 4.5426 -122.2944 -107.4802 -103.3001 -23.2281 11.0894 1.5640 -11.2695 3.5447 7.7248 -23.2281 11.0894 1.5640 -173.4840 -77.9197 52.0450 -43.4315 -160.4950 90.6135 -25.3809 -25.7524 22.9152 18.4589 -18122.6532 -1118.9800 -400.1641 -1224.6168 708.7862 -391.1638 165.1655 336.2772 177.1525 -3156.0259 -2904.1257 -258.7861 145.9316 136.9336 -128.2992 0 -962.3212363 5.602E-9 6.144E-5 -8.3786173,2.6354145,5.7432028,-17.2695313,8.2447037,1.1627907 C01 [X(C13H25N1S1)] -0.6950071 -1.4762535 0.7292021 @ -0.000002043 0.000047110 0.000015978 0.000399812 -0.000013769 0.000375224 0.000002097 -0.000001210 -0.000000595 0.000001047 0.000001434 0.000000601 -0.000002950 -0.000000701 0.000000902 -0.000003834 -0.000002113 -0.000000434 0.000001517 -0.000000259 -0.000000358 0.000000418 -0.000001571 0.000000047 -0.000003545 -0.000003467 -0.000001839 0.000000348 -0.000001864 -0.000001493 0.000002733 0.000001481 -0.000000529 -0.000002903 0.000000475 -0.000000449 -0.000205697 -0.000025799 -0.000121631 0.000001889 -0.000002271 -0.000000173 -0.000189470 0.000018537 -0.000234090 0.000001377 0.000003367 -0.000000905 -0.000000792 0.000002292 -0.000005391 -0.000000500 -0.000005352 -0.000000370 -0.000000878 -0.000000938 0.000003817 0.000000039 0.000001084 0.000003537 -0.000000295 -0.000005716 -0.000000620 0.000001856 0.000003291 -0.000001371 0.000000666 0.000001983 -0.000005521 0.000001585 0.000003816 -0.000001476 -0.000000159 0.000003215 -0.000006000 -0.000000619 -0.000000646 0.000003872 -0.000000624 -0.000005251 -0.000000441 0.000000409 -0.000006687 -0.000000326 -0.000001417 0.000001631 0.000004831 0.000000839 0.000002789 -0.000000981 -0.000000184 0.000000158 -0.000005459 -0.000002248 0.000002376 -0.000006003 -0.000004298 0.000001089 -0.000004180 -0.000000409 -0.000002442 0.000003336 -0.000000514 -0.000005409 0.000000039 -0.000000285 -0.000007871 -0.000008395 0.000006502 -0.000003428 0.000004910 0.000000247 -0.000000134 -0.000005590 -0.000000104 -0.000001949 -0.000000702 0.000000387 0.000002719 -0.000001772 202.2107999999999 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,11,13,15,2,1/CRV:13.2,14.2,15.1/rA:40S1N2CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000066118 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H25NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.2107999999999 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,11,13,15,2,1/CRV:13.2,14.2,15.1/rA:40S1N2CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12661.inp" -scrdir="/scratch/" chk=000066118-Freq.chk nprocshared=4 mem=3GB #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 000066118 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000392 0.000065 0.166719 0.025794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.479260e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 949.0480871603 208 472 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.2107999999999 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,11,13,15,2,1/CRV:13.2,14.2,15.1/rA:40S1N2CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841633 0.000000 8.417549 6.909460 0.000000 9.269035 8.030259 1.545289 0.000000 7.068806 5.506056 1.545277 2.582356 0.000000 10.651378 9.411045 2.581994 1.545356 3.965266 0.000000 6.452843 4.502550 2.580714 3.964424 1.545317 5.162706 0.000000 11.628333 10.583376 3.965792 2.583149 5.165504 1.545433 6.510679 0.000000 5.229363 3.080790 3.962534 5.161854 2.579500 6.508272 1.545311 7.745001 0.000000 13.016434 11.948197 5.164870 3.966360 6.512068 2.582876 7.745580 1.545425 9.075589 0.000000 5.080956 2.484771 5.151978 6.500449 3.955682 7.733966 2.571270 9.067079 1.543493 10.316835 0.000000 14.066621 13.148396 6.512613 5.166490 7.748844 3.966693 9.077955 2.583340 10.328340 1.545876 11.641177 0.000000 4.272964 1.431609 6.512785 7.752519 5.170195 9.080205 3.966265 10.335645 2.590801 11.655088 1.550102 12.918970 0.000000 15.447497 14.496479 7.741736 6.507948 9.073980 5.159747 10.322440 3.961928 11.644328 2.576876 12.893686 1.544160 14.227288 0.000000 1.637421 1.204220 7.455746 8.463345 6.057632 9.857807 5.231484 10.950645 3.885495 12.334310 3.539452 13.474207 2.635591 14.842556 0.000000 8.362215 7.001387 1.110234 2.179624 2.179842 2.809512 2.810397 4.252577 4.249402 5.281736 5.270264 6.690556 6.689459 7.819349 7.478396 0.000000 9.087443 7.295278 1.110367 2.179705 2.180605 2.810475 2.808123 4.252746 4.252063 5.282190 5.268101 6.690889 6.688869 7.819292 7.982136 1.776174 0.000000 9.511499 8.174767 2.180339 1.110303 2.812100 2.180020 4.252592 2.811371 5.282019 4.253777 6.681069 5.284287 7.835007 6.687417 8.655197 3.095498 2.535033 0.000000 8.819863 7.912291 2.179980 1.110164 2.810363 2.179974 4.253184 2.812277 5.278655 4.254589 6.681713 5.285098 7.834275 6.688844 8.191602 2.535369 3.095301 1.775872 0.000000 6.467001 5.330764 2.180006 2.813086 1.109893 4.254147 2.179663 5.285946 2.804532 6.693051 4.244612 7.830511 5.290272 9.206237 5.670031 2.533477 3.095858 3.138785 2.584325 0.000000 7.381056 5.713199 2.180086 2.809634 1.110193 4.252782 2.180673 5.282597 2.811129 6.690861 4.245972 7.827352 5.292551 9.203416 6.320701 3.095438 2.537498 2.582268 3.130888 1.775932 0.000000 10.606347 9.477728 2.810721 2.179965 4.252433 1.110294 5.280851 2.179865 6.686113 2.811309 7.812646 4.253924 9.206964 5.277060 9.873770 2.580977 3.134493 3.095502 2.534913 4.444808 4.786570 0.000000 11.187904 9.697447 2.810223 2.180253 4.253187 1.110354 5.279553 2.179898 6.688197 2.810832 7.811263 4.254037 9.206931 5.276055 10.261304 3.131882 2.581401 2.536093 3.095644 4.788396 4.447018 1.775915 0.000000 6.385853 4.645991 2.806692 4.250655 2.179357 5.277863 1.110039 6.687692 2.179609 7.821847 2.801284 9.204827 4.252006 10.378713 5.268299 2.578954 3.127085 4.785483 4.446067 2.535419 3.095420 5.159924 5.454087 0.000000 7.305485 5.074884 2.810543 4.251496 2.179882 5.281140 1.110392 6.688896 2.182768 7.824523 2.798280 9.206294 4.249193 10.380842 5.957961 3.137280 2.580463 4.442583 4.786804 3.095098 2.534225 5.461956 5.161862 1.776716 0.000000 11.274421 10.495061 4.254157 2.811986 5.283919 2.180100 6.691296 1.110293 7.824188 2.180030 9.198836 2.811435 10.398027 4.251257 10.742907 4.446229 4.787677 3.134586 2.584240 5.168560 5.460838 2.535138 3.095491 6.814507 7.042121 0.000000 11.822679 10.693515 4.253735 2.811920 5.284214 2.180330 6.690089 1.110372 7.825653 2.179996 9.197440 2.811907 10.397683 4.250503 11.099707 4.787140 4.445331 2.583087 3.135693 5.466428 5.165354 3.095637 2.535820 7.039788 6.811915 1.775907 0.000000 5.635107 3.429309 4.252595 5.280506 2.808033 6.689784 2.181416 7.825394 1.110171 9.207310 2.179886 10.389450 2.821691 11.748137 4.275244 4.785942 4.449802 5.164655 5.455566 3.125275 2.582393 7.040222 6.816890 3.096113 2.541055 7.945338 7.747735 0.000000 4.384413 2.758660 4.250188 5.282724 2.811196 6.688069 2.179077 7.826987 1.108256 9.206236 2.179119 10.390627 2.825591 11.747630 3.251413 4.437953 4.785739 5.466991 5.163940 2.579627 3.141288 6.807996 7.040268 2.529860 3.096121 7.748160 7.952629 1.777138 0.000000 12.981023 12.002030 5.284002 4.255172 6.691978 2.812474 7.825887 2.181012 9.205098 1.110353 10.377004 2.179597 11.755230 2.803570 12.348396 5.164883 5.462291 4.789024 4.448359 6.817161 7.043334 2.583909 3.134526 7.743821 7.948574 2.536566 3.096234 9.466112 9.294991 0.000000 13.460296 12.176421 5.284264 4.255531 6.692696 2.813239 7.825458 2.181135 9.206863 1.110393 10.376370 2.179586 11.755465 2.801927 12.660450 5.461798 5.165580 4.447897 4.790041 7.046055 6.817189 3.136403 2.584180 7.943451 7.746036 3.096330 2.536154 9.301328 9.466555 1.775905 0.000000 6.118610 3.400042 5.291138 6.695786 4.257695 7.833767 2.820667 9.213367 2.184801 10.396427 1.108634 11.759598 2.154121 12.960651 4.533794 5.477316 5.171665 6.814762 7.048582 4.791293 4.443530 7.960316 7.753042 3.154458 2.591235 9.473783 9.300149 2.529333 3.097722 10.493041 10.337199 0.000000 5.010494 2.744573 5.274964 6.686834 4.251868 7.817841 2.805571 9.202816 2.185739 10.380923 1.107264 11.748078 2.178333 12.945578 3.606112 5.157527 5.446836 7.039367 6.817084 4.450432 4.787202 7.738464 7.934003 2.578605 3.120718 9.298881 9.462084 3.099239 2.544690 10.322329 10.470242 1.780703 0.000000 13.773884 13.075585 6.689938 5.282738 7.826374 4.252038 9.206227 2.810055 10.385939 2.178196 11.742002 1.109251 12.967010 2.182019 13.304183 6.812809 7.040773 5.461696 5.165662 7.749977 7.947142 4.443780 4.785950 9.295024 9.463857 2.581424 3.134049 10.478409 10.329562 2.532608 3.093349 11.962581 11.821212 0.000000 14.224193 13.233976 6.688927 5.281460 7.825397 4.251610 9.204526 2.808693 10.385903 2.178312 11.740042 1.109309 12.965625 2.181926 13.592259 7.039485 6.812393 5.163484 5.460604 7.950129 7.745748 4.785469 4.444775 9.460740 9.293391 3.130934 2.580398 10.328123 10.482345 3.093445 2.534029 11.824973 11.949261 1.774535 0.000000 4.757830 2.072643 6.702445 7.841873 5.297040 9.221017 4.262332 10.406232 2.825480 11.768122 2.186383 12.978295 1.109108 14.322752 3.178276 7.051077 6.825296 7.766481 7.964283 5.475935 5.184248 9.476694 9.310558 4.793529 4.451208 10.499636 10.349553 2.602029 3.154836 11.970620 11.839688 2.504291 3.094872 13.051571 12.929941 0.000000 4.732060 2.072372 7.336751 8.655448 6.085632 9.918254 4.757119 11.231681 3.536937 12.500851 2.190004 13.810669 1.108467 15.077590 3.159963 7.444783 7.422104 8.771545 8.789602 6.272825 6.249637 9.997718 9.981042 4.923270 4.888491 11.336345 11.321386 3.808929 3.850266 12.565051 12.552148 2.444450 2.522909 13.893888 13.880761 1.784968 0.000000 15.857915 14.722174 7.860986 6.724352 9.241658 5.317820 10.421588 4.283914 11.784574 2.843677 12.980424 2.198041 14.347574 1.106574 15.150756 7.982604 7.781154 6.845760 7.075257 9.501617 9.330751 5.497846 5.199761 10.510941 10.361600 4.814927 4.472163 11.858009 11.989326 3.166443 2.615591 12.952731 13.057399 3.108275 2.547766 14.418275 15.158965 0.000000 16.205858 15.343922 8.672729 7.363354 9.944750 6.100076 11.248559 4.782095 12.523670 3.540535 13.817083 2.205034 15.113461 1.105662 15.654152 8.789830 8.789857 7.466455 7.467699 10.024218 10.020979 6.266790 6.266293 11.337330 11.338859 4.939872 4.939600 12.586631 12.587396 3.819926 3.818929 13.909545 13.896865 2.530464 2.530632 15.176187 15.992933 1.787416 0.000000 15.452851 14.579107 7.861787 6.725403 9.242509 5.318088 10.423042 4.284899 11.784613 2.843477 12.982153 2.198224 14.348830 1.106554 14.891307 7.782041 7.982968 7.074922 6.848885 9.333817 9.499720 5.201064 5.495867 10.360980 10.515602 4.475128 4.815159 11.990005 11.855194 2.617160 3.163344 13.079166 12.939483 2.548483 3.108358 14.528167 15.171017 1.785646 1.787374 0.000000 C13H25NS 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 0 202.2107999999999 AuxInfo=1/0/N:14,12,10,8,6,4,3,5,7,9,11,13,15,2,1/CRV:13.2,14.2,15.1/rA:40S1N2CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s2s11;s12;s1s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1775578 0.0821724 0.0777896 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= 10440 NPrTT= 50475 LenC2= 7923 LenP2D= 24610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.19D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 191 191 191 191 191 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -961.957041319568 -962.049575897688 -0.092534578120 -962.217286966304 -0.167711068616 -961.193769105903 1.023517860401 -962.170705754956 -0.976936649053 -962.317747441383 -0.147041686427 -962.320325841857 -0.002578400474 -962.320923813190 -0.000597971333 -962.320934648649 -0.000010835459 -962.321220001379 -0.000285352730 -962.321219693574 0.000000307805 -962.321219985705 -0.000000292131 -962.321220130406 -0.000000144701 -962.321220136580 -0.000000006175 -962.321220136846 -0.000000000265 -962.321220136846 -0.000000000001 -962.321220136832 0.000000000014 -962.321220137 17 9.580979603499e+02 -4.152247354721e+03 1.282780087074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 402653184 MDV= 166264199 LenX= 166264199 LenY= 166220494 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240814012. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 2.79D+02 8.29D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 2.81D+01 1.36D+00. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 1.71D-01 6.25D-02. 119 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 2.65D-04 3.85D-03. 48 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 3.17D-08 2.51D-05. 4 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 2.06D-12 2.88D-07. 1 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 5.24D-16 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.284 16.626 178.774 -1.061 -3.162 121.351 228.036 54.190 368.684 -6.570 -20.609 205.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820S 2017-05-31T01:35:06.000+02:00 -88.06686 -14.03962 -9.99349 -9.97214 -9.91419 -9.89932 -9.89422 -9.88941 -9.88718 -9.88549 -9.88533 -9.88441 -9.88353 -9.88307 -9.87731 -7.66845 -5.69268 -5.68165 -5.68158 -0.88503 -0.75296 -0.73049 -0.71793 -0.70081 -0.68599 -0.66444 -0.63370 -0.59882 -0.56376 -0.53415 -0.51737 -0.50936 -0.50646 -0.49154 -0.43890 -0.43048 -0.42054 -0.41073 -0.39898 -0.38013 -0.37692 -0.37535 -0.37240 -0.35882 -0.35282 -0.34678 -0.33808 -0.32783 -0.32591 -0.32096 -0.30831 -0.30422 -0.29338 -0.28925 -0.28852 -0.28189 -0.27863 -0.27507 -0.27242 -0.26955 -0.25314 -0.20766 -0.20727 -0.01917 -0.01764 0.03978 0.07016 0.08094 0.08438 0.08744 0.09232 0.09957 0.10956 0.11390 0.12238 0.13143 0.13352 0.13670 0.14506 0.14523 0.14854 0.15210 0.16337 0.16539 0.16897 0.17437 0.17898 0.18052 0.18121 0.18455 0.19331 0.19716 0.19872 0.20033 0.20517 0.21113 0.22062 0.22738 0.23126 0.23443 0.23936 0.24253 0.24608 0.25945 0.26117 0.27338 0.27891 0.28142 0.29108 0.30360 0.30512 0.30900 0.31105 0.31521 0.32395 0.33456 0.34221 0.34889 0.35518 0.36596 0.37522 0.38213 0.38349 0.38560 0.40652 0.41607 0.42131 0.43083 0.44403 0.46011 0.47151 0.48066 0.49012 0.49228 0.50286 0.51138 0.52593 0.54061 0.55385 0.55497 0.57738 0.58651 0.59470 0.60485 0.64088 0.70372 0.74225 0.75968 0.81616 0.82988 0.83598 0.85012 0.86159 0.87973 0.91145 0.93297 0.95922 0.96011 0.96831 0.98074 0.99122 0.99763 1.01180 1.02131 1.02315 1.04438 1.06709 1.07650 1.08583 1.09443 1.11268 1.12945 1.13622 1.13778 1.16682 1.17064 1.17528 1.17786 1.18606 1.19204 1.20473 1.24433 1.25521 1.32115 1.32283 1.37160 1.40605 1.48027 1.56065 5.11983 5.12026 5.19209 7.34133 22.39056 22.46863 22.51292 22.54917 22.57598 22.59929 22.62020 22.63946 22.65729 22.67173 22.68368 22.69101 22.69422 31.47145 191.56820 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 S N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.098067 0.247902 -0.384812 -0.385140 -0.385719 -0.381729 -0.373755 -0.373059 -0.366639 -0.353164 -0.376162 -0.356787 -0.412896 -0.696495 -0.531502 0.194892 0.192528 0.193073 0.195109 0.198586 0.193375 0.192538 0.191359 0.197037 0.190092 0.190305 0.189290 0.191761 0.217624 0.187920 0.187194 0.208623 0.222195 0.195280 0.194644 0.232180 0.241881 0.209366 0.215250 0.209789 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 S N C C C C C C C C C C C C C 0.098067 0.247902 0.002608 0.003043 0.006242 0.002168 0.013374 0.006536 0.042745 0.021950 0.054655 0.033137 0.061165 -0.062090 -0.531502 0.00000 -7.69784821e-01 -1.60617120e+00 1.49702328e-01 1.95283585e+02 1.66259958e+01 1.78773624e+02 -1.06095382e+00 -3.16159209e+00 1.21351146e+02 0.0021 0.0024 0.0025 2.5257 5.6201 7.0646 10.9506 20.4476 30.4705 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9462 20.3356 29.7935 34.0486 45.3315 53.0814 74.3343 83.7404 94.9905 111.6185 126.9656 138.7257 149.4896 160.9462 172.6037 188.3366 232.2933 258.4991 292.5709 369.4376 376.8161 392.7403 399.2047 461.2464 478.8563 512.1597 609.7143 720.8349 722.5151 728.0909 742.3243 769.6060 809.9438 850.7616 871.7250 887.8220 915.5252 954.1165 984.7141 986.5632 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