Gaussian 09 GINC-KIMIK2028 CBGUSER 000299238 EM64L-G09RevD.01 20-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 252.24629999999985 0 1 AuxInfo=1/0/N:5,6,7,19,17,18,15,16,8,9,10,11,14,4,12,13,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37S1OCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s2s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13016.inp" -scrdir="/scratch/" chk=000299238.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 000299238 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 13 12 13 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 10 29 11 30 12 31 12 32 14 15 16 17 33 18 34 19 35 19 36 37 1.6231 1.4152 1.354 1.5318 1.5408 1.5412 1.5418 1.4047 1.4064 1.0957 1.0952 1.0952 1.0956 1.0946 1.0952 1.0954 1.0953 1.0951 1.3966 1.0912 1.396 1.0915 1.3969 1.0886 1.3962 1.0878 1.468 1.4056 1.4049 1.396 1.0911 1.3973 1.0922 1.3995 1.0892 1.3984 1.0894 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 6 3 3 8 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 4 4 11 8 8 12 9 9 12 2 2 10 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 5 6 7 6 7 7 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 11 30 30 12 31 31 12 32 32 10 11 11 2 14 14 15 16 16 17 33 33 18 34 34 19 35 35 19 36 36 18 37 37 122.5034 111.5522 107.4218 110.5223 109.5298 107.9334 109.88 121.1778 119.9343 118.8401 111.0459 112.0642 111.4281 106.8176 107.3111 107.928 111.4096 111.3755 111.6073 107.5293 107.192 107.4994 111.1453 111.2839 112.1062 107.4598 106.8997 107.7052 121.1487 120.2525 118.5984 121.2955 119.8897 118.8141 118.0435 121.6323 120.3154 117.9025 121.1803 120.916 115.0456 121.9285 122.7565 112.2676 125.1677 122.5361 120.6319 119.3892 119.9164 119.8956 120.0068 120.0967 119.8285 120.0881 120.0825 120.1027 119.8666 120.0305 120.1513 119.7963 120.0506 120.1003 119.9288 119.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 29 29 4 4 30 30 8 8 31 31 9 9 32 32 1 1 2 2 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 36 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 13 13 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 1 14 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 29 10 29 11 30 11 30 12 31 12 31 12 32 12 32 2 11 2 11 2 10 2 10 15 16 15 16 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 -131.2361 54.5728 -173.6212 8.2288 24.9007 -157.6433 -95.142 82.314 144.9892 -37.5548 177.2613 -63.3674 57.6894 -63.9451 55.4262 176.4829 55.6606 175.0319 -63.9113 59.9379 179.9962 -59.8489 -61.3821 58.6762 178.831 -179.7852 -59.7269 60.428 -176.2711 -56.5408 64.157 -54.0345 65.6958 -173.6064 65.3495 -174.9202 -54.2224 178.8519 -0.9204 1.3686 -178.4036 -178.6183 1.0714 -1.103 178.5867 -0.7259 -179.6509 179.05 0.125 0.2072 179.8202 -179.4858 0.1271 -174.3484 -0.2108 4.5914 178.7289 174.2065 0.466 -5.4075 -179.148 -127.8896 49.2338 50.0159 -132.8607 177.541 -2.1189 0.4327 -179.2272 -177.9778 1.6728 -0.8335 178.8172 0.1456 -179.7529 179.8051 -0.0934 0.6577 -179.8245 -178.993 0.5248 -0.3238 179.9097 179.5746 -0.192 -0.0799 179.6865 -179.5965 0.17 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10569 LenP2D= 33876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.52D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00224 0.00253 0.00343 0.00526 0.01089 0.01610 0.01803 0.01844 0.02027 0.02041 0.02075 0.02084 0.02086 0.02104 0.02107 0.02111 0.02116 0.02121 0.02125 0.02138 0.02153 0.02173 0.02202 0.03145 0.04766 0.04956 0.05270 0.05323 0.05387 0.05431 0.05520 0.05544 0.05635 0.05907 0.13893 0.15058 0.15296 0.15796 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16015 0.16042 0.16103 0.16151 0.16229 0.16588 0.21035 0.22003 0.22026 0.22179 0.23106 0.23654 0.23937 0.24998 0.25739 0.26387 0.27026 0.28277 0.28745 0.29164 0.31263 0.34175 0.34182 0.34209 0.34222 0.34227 0.34248 0.34281 0.34307 0.34442 0.34581 0.34654 0.34697 0.34847 0.34875 0.34891 0.34918 0.34987 0.35091 0.36168 0.41362 0.41675 0.41843 0.42208 0.42713 0.43236 0.44730 0.45342 0.45555 0.45628 0.45762 0.46078 0.46290 0.46899 0.49579 0.56427 RFO step: Lambda=-1.43091748D-07. 1 2 3 0.00214594 0.00000222 0.00000000 0.00000108 0.00000004 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.18910 2.70445 2.65717 2.92347 2.92958 2.94579 2.94635 2.68158 2.68846 2.08861 2.08977 2.08974 2.08875 2.09059 2.08734 2.09064 2.08903 2.08799 2.66959 2.06663 2.66210 2.07098 2.65818 2.06806 2.66710 2.06759 2.80974 2.69282 2.68863 2.66346 2.06729 2.66229 2.06967 2.67341 2.06988 2.67570 2.06987 2.07051 2.15202 1.96082 1.90999 1.90753 1.88843 1.88971 1.90665 2.14480 2.09126 2.04710 1.91126 1.95128 1.95160 1.87676 1.87734 1.89263 1.93522 1.92190 1.95075 1.89017 1.88215 1.88161 1.92325 1.93512 1.94987 1.88992 1.88191 1.88171 2.12296 2.09647 2.06375 2.13113 2.09105 2.06098 2.08110 2.11841 2.08362 2.07280 2.10548 2.10485 2.02718 2.14083 2.11106 2.04741 2.17754 2.05422 2.11286 2.09217 2.07670 2.09991 2.09268 2.09020 2.10272 2.07040 2.11004 2.09941 2.08816 2.09562 2.09754 2.09013 2.09550 2.08991 2.09663 2.09663 -2.66765 0.57058 -2.48174 0.75142 -0.00212 3.13045 -2.10012 1.03245 2.09582 -1.05480 -3.13966 -1.06151 1.06446 -1.02922 1.04893 -3.10828 1.03530 3.11345 -1.04377 1.06474 -3.12683 -1.03591 -1.07698 1.01464 3.10556 -3.13067 -1.03905 1.05188 3.12079 -1.07027 1.02915 -1.02139 1.07073 -3.11303 1.03149 3.12361 -1.06015 -3.14123 0.00396 0.00917 -3.12882 -3.14030 -0.00789 -0.00724 3.12517 0.00417 -3.12669 -3.14097 0.01136 -0.00797 3.12174 -3.14052 -0.01081 -3.06679 -0.02007 0.06428 3.11101 3.06229 0.02187 -0.06743 -3.10784 -2.57876 0.50429 0.46378 -2.73636 3.07994 -0.03170 -0.00362 -3.11526 -3.09581 0.03708 -0.01156 3.12134 0.01624 -3.12379 3.12792 -0.01211 0.01415 -3.13271 -3.11855 0.01778 -0.01370 3.13334 3.12633 -0.00983 -0.00149 3.13467 -3.13780 -0.00165 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00010 0.00002 0.00006 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00002 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0.00012 0.00006 0.00007 -0.00008 -0.00009 -0.00006 -0.00007 3.18898 2.70436 2.65723 2.92354 2.92957 2.94596 2.94623 2.68170 2.68837 2.08856 2.08973 2.08967 2.08871 2.09053 2.08728 2.09057 2.08898 2.08794 2.66948 2.06661 2.66221 2.07094 2.65832 2.06804 2.66701 2.06757 2.80969 2.69287 2.68863 2.66348 2.06724 2.66235 2.06962 2.67340 2.06986 2.67564 2.06985 2.07050 2.15191 1.96084 1.90971 1.90807 1.88845 1.88949 1.90655 2.14472 2.09141 2.04702 1.91136 1.95141 1.95145 1.87664 1.87737 1.89264 1.93515 1.92206 1.95059 1.89016 1.88210 1.88174 1.92322 1.93509 1.95003 1.88991 1.88183 1.88170 2.12299 2.09640 2.06379 2.13121 2.09113 2.06082 2.08115 2.11849 2.08350 2.07280 2.10533 2.10499 2.02706 2.14106 2.11099 2.04768 2.17770 2.05384 2.11269 2.09230 2.07675 2.09989 2.09264 2.09027 2.10266 2.07047 2.11002 2.09938 2.08827 2.09554 2.09754 2.09016 2.09547 2.08997 2.09658 2.09662 -2.66972 0.56798 -2.47968 0.75299 0.00108 3.13329 -2.09677 1.03544 2.09913 -1.05185 -3.14099 -1.06285 1.06312 -1.03087 1.04728 -3.10995 1.03342 3.11156 -1.04566 1.06371 -3.12781 -1.03671 -1.07788 1.01379 3.10488 -3.13126 -1.03959 1.05151 3.12131 -1.06980 1.02969 -1.02064 1.07143 -3.11226 1.03208 3.12416 -1.05954 3.14137 0.00337 0.00894 -3.12906 -3.13975 -0.00724 -0.00702 3.12549 0.00411 -3.12679 -3.14102 0.01127 -0.00787 3.12190 -3.14054 -0.01076 -3.06696 -0.01969 0.06416 3.11143 3.06245 0.02148 -0.06732 -3.10830 -2.57980 0.50354 0.46327 -2.73657 3.08010 -0.03155 -0.00376 -3.11541 -3.09593 0.03715 -0.01139 3.12169 0.01624 -3.12374 3.12793 -0.01205 0.01409 -3.13279 -3.11880 0.01752 -0.01359 3.13346 3.12638 -0.00976 -0.00157 3.13458 -3.13786 -0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000019 0.008272 0.002146 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.106177e-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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 16 16 17 17 18 18 19 13 12 13 4 5 6 7 8 9 20 21 22 23 24 25 26 27 28 10 29 11 30 12 31 12 32 14 15 16 17 33 18 34 19 35 19 36 37 1.6876 1.4311 1.4061 1.547 1.5503 1.5588 1.5591 1.419 1.4227 1.1052 1.1059 1.1058 1.1053 1.1063 1.1046 1.1063 1.1055 1.1049 1.4127 1.0936 1.4087 1.0959 1.4066 1.0944 1.4114 1.0941 1.4869 1.425 1.4228 1.4094 1.094 1.4088 1.0952 1.4147 1.0953 1.4159 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 4 4 4 5 5 6 3 3 8 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 4 4 10 4 4 11 8 8 12 9 9 12 2 2 10 1 1 2 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 5 6 7 6 7 7 8 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 10 29 29 11 30 30 12 31 31 12 32 32 10 11 11 2 14 14 15 16 16 17 33 33 18 34 34 19 35 35 19 36 36 18 37 37 123.3015 112.3465 109.4342 109.2931 108.1989 108.2726 109.243 122.8879 119.8201 117.2901 109.5073 111.8002 111.8186 107.5305 107.5634 108.4398 110.8798 110.1165 111.7699 108.299 107.8393 107.8081 110.1942 110.8745 111.7192 108.2845 107.8256 107.8141 121.6367 120.1188 118.2442 122.1047 119.8081 118.0852 119.2384 121.3762 119.3826 118.7627 120.6349 120.5988 116.149 122.6604 120.9548 117.3078 124.7637 117.6984 121.0577 119.8725 118.9864 120.3162 119.9017 119.7599 120.4769 118.625 120.8963 120.2872 119.6425 120.0702 120.1804 119.7553 120.0636 119.7431 120.1283 120.1279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 12 12 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 29 29 4 4 30 30 8 8 31 31 9 9 32 32 1 1 2 2 13 13 16 16 13 13 15 15 14 14 33 33 14 14 34 34 15 15 35 35 16 16 36 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 13 13 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 1 14 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 10 29 10 29 11 30 11 30 12 31 12 31 12 32 12 32 2 11 2 11 2 10 2 10 15 16 15 16 17 33 17 33 18 34 18 34 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -152.8452 32.692 -142.1932 43.053 -0.1216 179.3613 -120.3281 59.1548 120.0817 -60.4354 -179.889 -60.8198 60.9891 -58.9697 60.0995 -178.0916 59.3184 178.3876 -59.8035 61.0049 -179.1541 -59.3531 -61.7063 58.1347 177.9357 -179.374 -59.533 60.268 178.8079 -61.3221 58.9659 -58.5216 61.3484 -178.3635 59.0997 178.9698 -60.7422 180.0206 0.2271 0.5254 -179.2681 -179.9259 -0.4523 -0.4145 179.0591 0.2387 -179.1464 -179.9641 0.6508 -0.4564 178.8628 -179.9387 -0.6195 -175.7143 -1.1499 3.6832 178.2475 175.4562 1.2531 -3.8632 -178.0663 -147.7518 28.8937 26.5725 -156.7819 176.4673 -1.8164 -0.2074 -178.4911 -177.3771 2.1247 -0.6621 178.8396 0.9306 -178.9799 179.2168 -0.6937 0.8107 -179.4908 -178.6796 1.0189 -0.7847 179.5269 179.1254 -0.563 -0.0852 179.6032 -179.7828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.24629999999985 AuxInfo=1/0/N:5,6,7,19,17,18,15,16,8,9,10,11,14,4,12,13,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37S1OCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s2s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.476587 0.000000 8.127381 5.720501 0.000000 6.599544 4.190243 1.531755 0.000000 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0.96443 -0.00846 0.13485 -0.13142 1.17449 0.81380 0.78390 0.57898 0.83973 0.94000 0.76384 0.07730 0.19046 0.27072 1.17431 0.81393 0.75720 0.35926 0.84295 0.89313 0.89361 0.13034 -0.19001 -0.10932 1.17436 0.81396 0.75508 0.53068 0.80397 0.91915 0.90161 0.20496 0.00527 0.20940 1.17439 0.81400 0.75569 0.54321 0.79248 0.94442 0.88040 0.19452 0.14433 0.13096 1.17438 0.81412 0.75608 0.51241 0.80228 0.93449 0.88631 0.19205 0.09175 0.07091 1.17438 0.81413 0.75668 0.50937 0.80460 0.91863 0.89961 0.21627 -0.04002 0.16543 1.17440 0.81414 0.75769 0.52370 0.79297 0.94371 0.87893 0.17010 0.12541 0.05046 0.51484 0.26329 0.51776 0.27232 0.51455 0.25974 0.51487 0.25935 0.51542 0.26859 0.51581 0.25851 0.51497 0.26561 0.51427 0.25846 0.51830 0.27285 0.51864 0.24574 0.51832 0.25393 0.51376 0.22078 0.51584 0.21796 0.51729 0.22461 0.51362 0.21986 0.51835 0.24528 0.51801 0.24549 0.51822 0.24594 -3.9028 -4.1088 1.0908 5.7710 -124.8091 -124.7652 -110.7546 -10.4468 8.3343 0.5191 -4.6995 -4.6555 9.3550 -10.4468 8.3343 0.5191 -123.4800 -75.6003 22.4317 -20.1808 -49.5623 33.9991 -0.9626 -6.3350 16.9826 1.5396 -6785.4050 -1707.9860 -857.2184 -234.9914 -185.9837 -285.3202 214.6202 -262.2570 185.1083 -1450.2463 -1186.8497 -425.2198 48.6731 -54.2804 -88.7116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.24629999999985 AuxInfo=1/0/N:5,6,7,19,17,18,15,16,8,9,10,11,14,4,12,13,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37S1OCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s2s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646214 0.000000 8.170181 5.818076 0.000000 6.656160 4.271336 1.547036 0.000000 9.096830 6.574053 1.550267 2.573007 0.000000 8.613427 6.483094 1.558846 2.535372 2.518498 0.000000 8.746946 6.515205 1.559139 2.533400 2.519907 2.542234 0.000000 6.306089 3.710366 2.605965 1.419033 2.917066 3.659807 3.656172 0.000000 5.795462 3.759189 2.570266 1.422674 3.899573 3.084529 3.093145 2.426706 0.000000 5.046655 2.408561 3.906359 2.472314 4.327963 4.825262 4.821275 1.412686 2.813018 0.000000 4.392236 2.494023 3.882818 2.477658 5.049456 4.399538 4.405699 2.822814 1.408723 2.452129 0.000000 3.912957 1.431131 4.390775 2.844152 5.204879 5.114412 5.108571 2.432194 2.426902 1.406648 1.411367 0.000000 1.687602 1.406116 6.751295 5.232174 7.668636 7.380551 7.227656 4.897565 4.429284 3.685915 3.038532 2.497003 0.000000 2.814285 2.476180 6.769425 5.348503 7.760081 7.551178 6.923024 5.194423 4.473317 4.177032 3.235284 3.028884 1.486852 0.000000 4.051456 2.930982 6.316435 4.984737 7.155815 7.346149 6.325089 4.735096 4.383429 3.861951 3.425923 3.085139 2.535232 1.424978 0.000000 3.228082 3.743323 7.686261 6.359170 8.816089 8.353866 7.667343 6.417782 5.292485 5.502379 4.126792 4.263863 2.518385 1.422762 2.453525 0.000000 5.212583 4.330235 6.870176 5.732138 7.724194 7.974695 6.559970 5.653439 5.133898 5.006946 4.412855 4.328130 3.824470 2.458596 1.409445 2.826040 0.000000 4.606671 4.913901 8.132742 6.947419 9.269699 8.896199 7.846377 7.111980 5.915264 6.350975 4.965449 5.226577 3.813947 2.458104 2.828070 1.408822 2.448215 0.000000 5.445175 5.154507 7.762208 6.672816 8.772250 8.724012 7.329431 6.783980 5.848938 6.147146 5.091560 5.257816 4.328074 2.842303 2.449321 2.448519 1.414708 1.415917 0.000000 10.133294 7.643482 2.183854 3.521614 1.105247 2.734505 2.739084 4.015261 4.734427 5.427623 5.983866 6.256193 8.703989 8.741484 8.120523 9.736113 8.593377 10.119321 9.590741 0.000000 9.007045 6.482701 2.213503 2.857822 1.105861 2.779037 3.505260 2.868593 4.207379 4.197598 5.214268 5.195759 7.692408 7.988210 7.486564 9.120308 8.218404 9.717258 9.309884 1.783485 0.000000 9.101915 6.509992 2.213720 2.859421 1.105842 3.504165 2.778497 2.869619 4.214555 4.199027 5.221510 5.196066 7.593739 7.580175 6.801045 8.688257 7.285914 9.060109 8.422115 1.783845 1.794282 0.000000 8.472079 6.354971 2.209056 2.796953 2.780724 1.105319 3.515393 3.612878 3.414689 4.691562 4.538169 5.070187 7.364210 7.747636 7.642555 8.630562 8.431491 9.321977 9.234463 3.109999 2.583274 3.812026 0.000000 9.710881 7.570175 2.200031 3.501518 2.739727 1.106295 2.777306 4.580255 4.106419 5.830171 5.460400 6.186746 8.459999 8.567565 8.296777 9.334730 8.828935 9.794662 9.560495 2.489287 3.095358 3.760954 1.792620 0.000000 8.240809 6.347544 2.219749 2.796684 3.500896 1.104572 2.807758 4.089909 2.796999 5.054113 4.067298 5.035102 7.077086 7.200409 7.142449 7.849361 7.737820 8.378822 8.330290 3.750219 3.812689 4.386045 1.786016 1.786451 0.000000 9.828898 7.597951 2.201304 3.500699 2.745858 2.775006 1.106319 4.579755 4.111147 5.828687 5.463939 6.182092 8.325765 8.016359 7.404398 8.721440 7.570155 8.846237 8.301179 2.499532 3.767537 3.099429 3.792857 2.550182 3.139012 0.000000 8.710708 6.416627 2.209361 2.797075 2.779402 3.515386 1.105470 3.608828 3.433470 4.688057 4.554376 5.065159 7.104214 6.666890 5.867605 7.459160 5.977768 7.531215 6.840350 3.111791 3.809999 2.579709 4.380432 3.792456 3.832068 1.792596 0.000000 8.377908 6.374481 2.219630 2.790437 3.502024 2.811091 1.104915 4.081442 2.801574 5.043974 4.068023 5.022343 6.905302 6.509261 6.043267 7.082909 6.210373 7.209361 6.797324 3.755975 4.386524 3.811018 3.832656 3.149227 2.624637 1.786945 1.786129 0.000000 7.194565 4.564210 2.829961 2.183366 2.519378 3.941330 3.939659 1.093613 3.427835 2.157287 3.916148 3.413205 5.816977 6.129346 5.547974 7.399537 6.408285 8.054684 7.621897 3.601545 2.292857 2.295196 3.812399 4.696735 4.610549 4.699263 3.809724 4.604853 0.000000 6.385864 4.641203 2.764599 2.185200 4.277992 2.920972 2.946121 3.427382 1.095913 3.908696 2.153869 3.411416 5.107370 5.015645 5.010769 5.588658 5.577093 6.086170 6.084391 4.917570 4.709813 4.722628 3.462180 3.823210 2.293445 3.838784 3.504220 2.322848 4.347463 0.000000 5.135965 2.596472 4.795668 3.467773 4.952051 5.741676 5.743376 2.191617 3.907155 1.094369 3.436280 2.164919 3.923298 4.544536 4.185458 5.944135 5.374943 6.828963 6.593411 6.054271 4.687945 4.694277 5.507278 6.709435 6.060617 6.713505 5.513262 6.056022 2.500198 5.002660 0.000000 3.954112 2.754155 4.750089 3.466751 6.029639 5.087598 5.107078 3.916770 2.179999 3.443666 1.094119 2.182000 2.798117 2.905094 3.465620 3.472409 4.370840 4.365120 4.756194 6.907078 6.226888 6.241511 5.262690 6.120008 4.548274 6.133782 5.301550 4.564921 5.010036 2.482339 4.337518 0.000000 4.341993 2.628161 5.852529 4.499841 6.501978 6.984884 6.014481 3.993244 4.191767 3.075214 3.340236 2.647366 2.756893 2.186679 1.093965 3.447097 2.171169 3.921901 3.438248 7.508363 6.760602 6.071018 7.207679 7.934058 6.939737 7.092384 5.502252 5.920714 4.691143 4.998290 3.255462 3.701874 0.000000 2.845046 4.044582 8.249660 6.906558 9.436914 8.751939 8.326492 7.000751 5.744881 6.041144 4.515740 4.711605 2.708261 2.171817 3.439927 1.095221 3.921012 2.183775 3.446734 10.357652 9.671050 9.406120 8.953777 9.754229 8.168758 9.370529 8.232033 7.689744 8.017427 5.974459 6.478579 3.695752 4.344682 0.000000 6.158015 4.987950 6.858397 5.858423 7.556441 8.103779 6.433176 5.722734 5.488018 5.232547 4.978615 4.824530 4.703119 3.448565 2.171032 3.921294 1.095331 3.442070 2.180370 8.378182 8.118305 6.986884 8.616151 8.882206 7.980080 7.384152 5.696957 6.207889 6.334353 5.956916 5.540030 5.118877 2.494217 5.016167 0.000000 5.232107 5.870211 8.976169 7.849120 10.180478 9.651408 8.612929 8.109516 6.735857 7.379944 5.825454 6.204316 4.688467 3.448210 3.923394 2.171685 3.441866 1.095327 2.181384 10.990149 10.656188 10.011824 10.108856 10.520593 9.049421 9.570445 8.344215 7.888362 9.075383 6.777174 7.886680 5.104760 5.017226 2.514891 4.349059 0.000000 6.506987 6.225939 8.374247 7.414736 9.365806 9.369144 7.763255 7.594577 6.633112 7.067077 6.016380 6.251377 5.423628 3.937970 3.441539 3.440965 2.181271 2.182355 1.095667 10.114307 9.990126 8.968919 9.966091 10.131930 8.970621 8.661167 7.211704 7.210792 8.385762 6.775459 7.522355 5.692301 4.341763 4.353752 2.513511 2.514583 0.000000 0.5811301 0.1804335 0.1553438 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= 228 228 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10467 LenP2D= 33367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.63D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1130.45180028117 -1130.52779307297 -0.075992791800 -1130.73883482590 -0.211041752933 -1130.75354369686 -0.014708870957 -1130.78733397556 -0.033790278700 -1130.79139959567 -0.004065620110 -1130.79247285861 -0.001073262938 -1130.79252311360 -0.000050254990 -1130.79253122191 -0.000008108311 -1130.79283239736 -0.000301175452 -1130.79283231313 0.000000084230 -1130.79283285425 -0.000000541121 -1130.79283306607 -0.000000211814 -1130.79283314634 -0.000000080272 -1130.79283315033 -0.000000003993 -1130.79283315047 -0.000000000140 -1130.79283315050 -0.000000000028 -1130.79283315051 -0.000000000008 -1130.79283315 18 1.126932842850e+03 -5.590467488474e+03 1.862102089520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53548565e+00 -1.61653598e+00 4.29149883e-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 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.053433613 0.027706403 0.001510970 -0.029645612 -0.001320484 -0.010278864 -0.001239156 -0.002700189 -0.001150812 -0.008709169 -0.006032868 0.000299220 -0.001105069 0.000360921 -0.001341097 -0.003805128 0.002850799 0.001425176 -0.000670151 -0.001197768 0.002057512 -0.004077208 -0.000163024 -0.008682317 -0.001216147 -0.001970271 0.007219671 -0.000637839 0.002081777 -0.000768735 0.001398708 0.001626617 0.003927579 0.000017763 0.004619282 -0.004947757 0.000532020 -0.007599931 0.005685809 -0.002657222 0.003807258 -0.001636488 -0.006608167 -0.000423912 -0.007448187 0.005175755 0.004524156 0.006731253 -0.002883633 -0.007215751 -0.006035095 0.005076808 0.000132553 0.008652714 0.000338384 -0.011858810 0.003189044 -0.005918237 -0.001688342 0.002625938 -0.001346415 0.004357621 -0.004231901 0.004728296 -0.004591460 -0.002325816 0.000809399 0.004607022 -0.004837657 -0.007274503 -0.003680010 0.000443465 0.003016749 0.001694426 0.006010855 -0.006873772 -0.001080777 -0.000633190 0.004699623 -0.004516956 -0.002136322 0.000602573 0.001299227 0.005801371 -0.000222597 -0.000832171 -0.001252108 0.000539722 -0.000496359 0.001414558 0.002302724 0.001873989 -0.002214340 0.002121756 0.000930991 0.003175013 -0.001076864 0.000043931 -0.002046425 0.000343435 0.002431991 -0.000672837 -0.001396218 -0.003079843 -0.002457306 0.001864572 -0.000645279 0.003556037 0.000361208 -0.003854760 0.001371070 0.053433613 0.007451937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1130.80892499542 -1130.80895001740 -0.000025021983 -1130.80894873923 0.000001278169 -1130.80895031006 -0.000001570826 -1130.80895039325 -0.000000083189 -1130.80895043112 -0.000000037870 -1130.80895043194 -0.000000000823 -1130.80895043200 -0.000000000064 -1130.80895043204 -0.000000000034 -1130.80895043 9 1.125876903236e+03 -5.532511012242e+03 1.833788077467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.055653 -18.819657 -10.014223 -9.975259 -9.938744 -9.925928 -9.925289 -9.924947 -9.922359 -9.922132 -9.921518 -9.917997 -9.916786 -9.914072 -9.913189 -9.912313 -9.887891 -9.887468 -9.886678 -7.657649 -5.680174 -5.676564 -5.667071 -0.998869 -0.798490 -0.790881 -0.750342 -0.730150 -0.691974 -0.687731 -0.685584 -0.661115 -0.622038 -0.618903 -0.589306 -0.571189 -0.559460 -0.557641 -0.519736 -0.500213 -0.497513 -0.450661 -0.436961 -0.429461 -0.420982 -0.408938 -0.406164 -0.394415 -0.389612 -0.388038 -0.381374 -0.375242 -0.373525 -0.359550 -0.352011 -0.339767 -0.338881 -0.333969 -0.327314 -0.322645 -0.316684 -0.313356 -0.300024 -0.291276 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.05565 -18.81966 -10.01422 -9.97526 -9.93874 -9.92593 -9.92529 -9.92495 -9.92236 -9.92213 -9.92152 -9.91800 -9.91679 -9.91407 -9.91319 -9.91231 -9.88789 -9.88747 -9.88668 -7.65765 -5.68017 -5.67656 -5.66707 -0.99887 -0.79849 -0.79088 -0.75034 -0.73015 -0.69197 -0.68773 -0.68558 -0.66111 -0.62204 -0.61890 -0.58931 -0.57119 -0.55946 -0.55764 -0.51974 -0.50021 -0.49751 -0.45066 -0.43696 -0.42946 -0.42098 -0.40894 -0.40616 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 0.74106 1.22733 0.97796 1.00841 1.07504 0.88654 1.79894 1.79836 1.79826 0.21143 0.21157 0.21189 0.69708 0.69036 0.68179 0.61517 0.55739 0.73957 1.13232 0.85933 0.94388 0.90296 0.98306 1.26753 1.18588 0.16425 0.42013 0.36789 1.17439 0.81397 0.72537 0.51486 0.84641 0.85333 0.86230 0.05450 0.01428 0.00606 1.17443 0.81390 0.75347 0.43745 0.88890 0.77080 0.90949 -0.10634 0.17054 -0.31428 1.17426 0.81424 0.72346 0.71610 0.90492 0.91744 0.88109 0.23051 0.22873 0.15554 1.17428 0.81427 0.72584 0.69979 0.90110 0.89413 0.90086 0.19286 0.18476 0.20784 1.17429 0.81427 0.72591 0.69962 0.92092 0.86944 0.90498 0.21946 0.15218 0.21645 1.17438 0.81401 0.74952 0.57835 0.90478 0.77457 0.93552 0.07833 0.23929 0.14529 1.17437 0.81399 0.75099 0.55357 0.90086 0.77670 0.93762 0.07957 0.23421 0.15727 1.17434 0.81405 0.74689 0.56325 0.90781 0.79373 0.92898 0.10412 0.23469 0.15130 1.17433 0.81403 0.74808 0.54383 0.91618 0.79956 0.91617 0.10357 0.23654 0.11908 1.17446 0.81396 0.77304 0.33785 0.74590 0.81920 0.96411 -0.01568 0.16375 -0.13035 1.17466 0.81382 0.77477 0.65859 0.78780 0.94002 0.73348 0.14581 0.12867 0.24471 1.17437 0.81397 0.75570 0.39811 0.83149 0.88449 0.88568 0.13418 -0.22286 -0.10283 1.17440 0.81398 0.75613 0.54628 0.79627 0.91197 0.89636 0.19700 0.00529 0.20869 1.17442 0.81400 0.75663 0.56090 0.78090 0.94658 0.87149 0.18870 0.14120 0.13071 1.17441 0.81414 0.75572 0.52645 0.79815 0.93140 0.87773 0.18308 0.09645 0.07360 1.17441 0.81415 0.75627 0.52398 0.80244 0.91154 0.89272 0.21924 -0.04279 0.16577 1.17445 0.81415 0.75900 0.53775 0.78430 0.93963 0.86891 0.17304 0.11704 0.06061 0.51118 0.27029 0.51135 0.27074 0.51155 0.27304 0.51043 0.26461 0.51083 0.28040 0.51329 0.27214 0.51085 0.27951 0.51068 0.26756 0.51314 0.27027 0.51807 0.22966 0.51695 0.25251 0.51146 0.23074 0.51328 0.22946 0.51493 0.22435 0.51029 0.22502 0.51523 0.25097 0.51500 0.25150 0.51514 0.25057 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 S O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.071856 -0.227238 0.134528 0.501634 -0.746287 -0.695722 -0.697518 -0.394036 -0.379162 -0.419155 -0.371373 0.353757 -0.402336 0.447703 -0.306365 -0.365537 -0.231134 -0.217735 -0.228867 0.218527 0.217903 0.215406 0.224956 0.208764 0.214566 0.209640 0.221760 0.216595 0.252269 0.230538 0.257796 0.257263 0.260722 0.264696 0.233797 0.233500 0.234292 0.00000 -1.19493513e+00 -1.69185539e+00 4.33925598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0372 -4.3003 1.1029 5.3790 -120.2099 -124.9776 -111.5190 -11.0776 7.5027 1.2257 -1.3078 -6.0754 7.3832 -11.0776 7.5027 1.2257 -104.8668 -77.6596 11.8442 -13.4578 -50.4604 29.5509 0.2834 -11.0215 15.0952 -4.2044 -7104.7272 -1720.8418 -945.4145 -203.7643 -344.7944 -273.0049 174.4459 -397.9839 157.4439 -1506.8068 -1268.2380 -451.2435 16.7047 -104.6734 -77.6527 0 -1130.8089504 8.278E-9 3.065E-5 -0.972298,-4.5169281,5.4892262,-8.2359136,5.578086,0.9112481 C01 [X(C17H18O1S1)] -1.1949351 -1.6918554 0.4339256 @ 0.000001612 0.000009626 0.000012886 -0.000016347 -0.000060452 -0.000018173 0.000061895 -0.000118672 -0.000005848 -0.000014370 0.000050909 -0.000025944 -0.000012194 0.000013143 0.000046468 -0.000058494 0.000010702 0.000038533 -0.000075491 0.000060013 0.000007139 0.000013556 -0.000010169 -0.000003653 0.000008518 -0.000012735 0.000020995 -0.000016426 0.000001778 -0.000032115 0.000024492 -0.000004037 0.000002015 -0.000015205 0.000033455 0.000022450 0.000076937 -0.000028206 0.000034201 -0.000063480 0.000126198 -0.000113386 -0.000022077 0.000018073 -0.000003366 0.000040737 0.000014685 0.000031842 -0.000006642 -0.000035746 -0.000007368 0.000000713 -0.000010340 0.000012986 -0.000005171 0.000018584 -0.000002233 0.000019504 -0.000003659 -0.000022950 -0.000016703 -0.000029106 0.000003560 -0.000004302 0.000005617 0.000015419 0.000008184 -0.000011165 0.000009676 0.000028576 0.000028009 -0.000001052 -0.000009548 0.000003524 -0.000021214 0.000037214 0.000000568 -0.000005653 0.000001170 0.000005983 0.000012944 -0.000004336 -0.000022381 -0.000016669 -0.000008298 0.000003921 0.000012442 0.000010299 0.000001283 -0.000017138 -0.000001423 -0.000019371 0.000006564 0.000008025 -0.000009384 -0.000007647 0.000011486 -0.000010253 0.000013403 -0.000016833 -0.000019661 0.000004491 0.000003260 -0.000001990 0.000018059 0.000006022 -0.000003180 -0.000014265 0.000005138 0.000004439 -0.000007398 252.24629999999985 AuxInfo=1/0/N:5,6,7,19,17,18,15,16,8,9,10,11,14,4,12,13,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37S1OCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s2s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000299238 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.24629999999985 0 1 AuxInfo=1/0/N:5,6,7,19,17,18,15,16,8,9,10,11,14,4,12,13,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37S1OCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s2s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15010.inp" -scrdir="/scratch/" chk=000299238-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 000299238 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000058 0.088564 0.024567 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.198375e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.0370533530 234 540 234 72 72 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 37 37 37 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 0 252.24629999999985 AuxInfo=1/0/N:5,6,7,19,17,18,15,16,8,9,10,11,14,4,12,13,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37S1OCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s2s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646214 0.000000 8.170180 5.818076 0.000000 6.656159 4.271336 1.547036 0.000000 9.096831 6.574053 1.550267 2.573007 0.000000 8.613427 6.483095 1.558847 2.535373 2.518499 0.000000 8.746946 6.515206 1.559138 2.533401 2.519907 2.542234 0.000000 6.306089 3.710366 2.605965 1.419033 2.917066 3.659808 3.656172 0.000000 5.795462 3.759189 2.570266 1.422675 3.899574 3.084530 3.093146 2.426706 0.000000 5.046655 2.408561 3.906359 2.472313 4.327963 4.825262 4.821275 1.412685 2.813018 0.000000 4.392236 2.494023 3.882817 2.477657 5.049456 4.399538 4.405699 2.822814 1.408722 2.452129 0.000000 3.912958 1.431131 4.390775 2.844151 5.204879 5.114412 5.108572 2.432193 2.426902 1.406648 1.411367 0.000000 1.687602 1.406116 6.751295 5.232173 7.668636 7.380552 7.227656 4.897565 4.429284 3.685915 3.038532 2.497004 0.000000 2.814286 2.476181 6.769424 5.348502 7.760081 7.551179 6.923024 5.194422 4.473317 4.177032 3.235284 3.028884 1.486853 0.000000 4.051456 2.930983 6.316435 4.984737 7.155816 7.346150 6.325090 4.735097 4.383429 3.861951 3.425924 3.085139 2.535232 1.424977 0.000000 3.228082 3.743323 7.686261 6.359170 8.816089 8.353866 7.667344 6.417782 5.292485 5.502379 4.126792 4.263864 2.518385 1.422762 2.453524 0.000000 5.212583 4.330236 6.870176 5.732139 7.724195 7.974696 6.559971 5.653440 5.133899 5.006947 4.412856 4.328130 3.824469 2.458595 1.409445 2.826040 0.000000 4.606671 4.913901 8.132741 6.947419 9.269699 8.896199 7.846377 7.111979 5.915264 6.350975 4.965449 5.226577 3.813947 2.458104 2.828070 1.408822 2.448214 0.000000 5.445176 5.154507 7.762208 6.672817 8.772250 8.724013 7.329431 6.783980 5.848938 6.147146 5.091561 5.257817 4.328074 2.842303 2.449321 2.448519 1.414708 1.415918 0.000000 10.133294 7.643483 2.183855 3.521615 1.105248 2.734506 2.739084 4.015261 4.734429 5.427623 5.983866 6.256193 8.703990 8.741485 8.120524 9.736113 8.593377 10.119321 9.590741 0.000000 9.007046 6.482702 2.213504 2.857823 1.105862 2.779038 3.505260 2.868594 4.207380 4.197599 5.214269 5.195760 7.692408 7.988210 7.486565 9.120309 8.218406 9.717258 9.309885 1.783485 0.000000 9.101915 6.509992 2.213721 2.859420 1.105842 3.504166 2.778497 2.869619 4.214555 4.199026 5.221509 5.196065 7.593739 7.580174 6.801045 8.688257 7.285914 9.060109 8.422115 1.783845 1.794283 0.000000 8.472079 6.354971 2.209056 2.796954 2.780724 1.105319 3.515392 3.612879 3.414689 4.691562 4.538169 5.070187 7.364211 7.747637 7.642556 8.630562 8.431491 9.321977 9.234463 3.109999 2.583274 3.812026 0.000000 9.710881 7.570175 2.200030 3.501518 2.739727 1.106294 2.777306 4.580255 4.106420 5.830171 5.460400 6.186746 8.459999 8.567565 8.296777 9.334730 8.828936 9.794662 9.560495 2.489287 3.095358 3.760954 1.792619 0.000000 8.240808 6.347544 2.219749 2.796684 3.500896 1.104572 2.807758 4.089909 2.796999 5.054112 4.067297 5.035102 7.077086 7.200409 7.142449 7.849361 7.737820 8.378822 8.330290 3.750220 3.812690 4.386045 1.786016 1.786451 0.000000 9.828897 7.597951 2.201304 3.500699 2.745858 2.775007 1.106318 4.579755 4.111148 5.828686 5.463939 6.182092 8.325765 8.016358 7.404399 8.721440 7.570155 8.846237 8.301179 2.499532 3.767537 3.099428 3.792856 2.550182 3.139013 0.000000 8.710708 6.416627 2.209361 2.797076 2.779403 3.515387 1.105470 3.608828 3.433471 4.688057 4.554376 5.065159 7.104215 6.666890 5.867606 7.459160 5.977768 7.531215 6.840350 3.111791 3.810000 2.579709 4.380432 3.792456 3.832068 1.792596 0.000000 8.377908 6.374481 2.219629 2.790437 3.502024 2.811091 1.104915 4.081442 2.801574 5.043973 4.068023 5.022342 6.905302 6.509260 6.043267 7.082909 6.210374 7.209361 6.797324 3.755975 4.386524 3.811018 3.832655 3.149227 2.624637 1.786945 1.786129 0.000000 7.194565 4.564210 2.829962 2.183366 2.519378 3.941331 3.939660 1.093613 3.427836 2.157287 3.916148 3.413205 5.816977 6.129346 5.547974 7.399537 6.408285 8.054684 7.621897 3.601546 2.292858 2.295197 3.812400 4.696736 4.610550 4.699263 3.809724 4.604853 0.000000 6.385864 4.641202 2.764598 2.185200 4.277992 2.920973 2.946121 3.427381 1.095912 3.908695 2.153869 3.411416 5.107370 5.015644 5.010769 5.588658 5.577092 6.086169 6.084390 4.917570 4.709814 4.722627 3.462181 3.823210 2.293445 3.838784 3.504220 2.322847 4.347463 0.000000 5.135965 2.596472 4.795668 3.467773 4.952051 5.741676 5.743376 2.191617 3.907156 1.094369 3.436280 2.164919 3.923299 4.544537 4.185459 5.944136 5.374944 6.828964 6.593411 6.054272 4.687945 4.694277 5.507279 6.709434 6.060617 6.713505 5.513263 6.056021 2.500197 5.002660 0.000000 3.954112 2.754156 4.750089 3.466751 6.029639 5.087598 5.107078 3.916769 2.179998 3.443666 1.094119 2.182001 2.798118 2.905095 3.465620 3.472409 4.370840 4.365120 4.756194 6.907078 6.226888 6.241510 5.262690 6.120008 4.548274 6.133782 5.301550 4.564920 5.010036 2.482339 4.337519 0.000000 4.341993 2.628160 5.852529 4.499841 6.501978 6.984884 6.014481 3.993243 4.191767 3.075213 3.340236 2.647366 2.756892 2.186679 1.093966 3.447097 2.171170 3.921902 3.438249 7.508364 6.760602 6.071018 7.207680 7.934058 6.939737 7.092384 5.502253 5.920714 4.691143 4.998289 3.255461 3.701874 0.000000 2.845046 4.044581 8.249659 6.906558 9.436913 8.751939 8.326492 7.000750 5.744881 6.041144 4.515740 4.711605 2.708261 2.171817 3.439926 1.095221 3.921011 2.183775 3.446734 10.357652 9.671050 9.406119 8.953777 9.754229 8.168757 9.370528 8.232033 7.689744 8.017427 5.974458 6.478579 3.695752 4.344682 0.000000 6.158015 4.987950 6.858396 5.858423 7.556441 8.103780 6.433176 5.722734 5.488018 5.232547 4.978615 4.824530 4.703119 3.448564 2.171032 3.921294 1.095332 3.442070 2.180370 8.378183 8.118306 6.986883 8.616151 8.882206 7.980080 7.384152 5.696957 6.207889 6.334353 5.956916 5.540031 5.118877 2.494217 5.016166 0.000000 5.232107 5.870211 8.976168 7.849120 10.180478 9.651409 8.612930 8.109515 6.735856 7.379944 5.825454 6.204317 4.688467 3.448210 3.923393 2.171685 3.441865 1.095327 2.181384 10.990149 10.656189 10.011823 10.108856 10.520593 9.049421 9.570445 8.344215 7.888362 9.075383 6.777174 7.886680 5.104760 5.017226 2.514891 4.349059 0.000000 6.506987 6.225939 8.374247 7.414735 9.365806 9.369145 7.763255 7.594577 6.633112 7.067077 6.016380 6.251376 5.423628 3.937969 3.441539 3.440965 2.181270 2.182356 1.095667 10.114307 9.990126 8.968918 9.966091 10.131930 8.970620 8.661167 7.211703 7.210792 8.385762 6.775458 7.522355 5.692301 4.341763 4.353752 2.513510 2.514583 0.000000 C17H18OS 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 0 252.24629999999985 AuxInfo=1/0/N:5,6,7,19,17,18,15,16,8,9,10,11,14,4,12,13,3,2,1/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1/rA:37S1OCC3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s2s10s11;s1s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5811300 0.1804335 0.1553438 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= 11935 NPrTT= 59792 LenC2= 10467 LenP2D= 33367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.63D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1130.47950456394 -1130.49606556868 -0.016561004741 -1130.71786110551 -0.221795536825 -1130.75451744433 -0.036656338822 -1130.79773708408 -0.043219639749 -1130.80588005128 -0.008142967196 -1130.80873239809 -0.002852346813 -1130.80890355633 -0.000171158244 -1130.80892419523 -0.000020638895 -1130.80896685590 -0.000042660671 -1130.80896583954 0.000001016359 -1130.80896714309 -0.000001303551 -1130.80896732328 -0.000000180184 -1130.80896743452 -0.000000111242 -1130.80896744118 -0.000000006663 -1130.80896744140 -0.000000000221 -1130.80896744142 -0.000000000020 -1130.80896744142 0.000000000005 -1130.80896744 18 1.125876758433e+03 -5.532510476302e+03 1.833787697075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 402653184 MDV= 24465837 LenX= 24465837 LenY= 24410640 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501044. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 5.35D+02 1.53D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.22D+02 1.98D+00. 111 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 5.42D-01 8.01D-02. 111 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.02D-04 3.01D-03. 72 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 9.55D-08 2.65D-05. 8 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 1.12D-11 2.25D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 2.14D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.074 -15.395 212.010 -27.482 0.361 157.820 441.188 -72.926 442.051 -93.803 4.862 330.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2907.900S 2018-04-20T06:55:50.000+02:00 -88.05566 -18.81966 -10.01423 -9.97526 -9.93876 -9.92593 -9.92529 -9.92496 -9.92237 -9.92214 -9.92153 -9.91800 -9.91679 -9.91407 -9.91319 -9.91232 -9.88788 -9.88746 -9.88668 -7.65766 -5.68018 -5.67657 -5.66708 -0.99887 -0.79849 -0.79088 -0.75034 -0.73015 -0.69198 -0.68773 -0.68559 -0.66112 -0.62204 -0.61890 -0.58931 -0.57119 -0.55946 -0.55764 -0.51974 -0.50022 -0.49751 -0.45066 -0.43696 -0.42946 -0.42099 -0.40894 -0.40616 -0.39441 -0.38962 -0.38803 -0.38138 -0.37524 -0.37353 -0.35955 -0.35201 -0.33977 -0.33888 -0.33397 -0.32732 -0.32264 -0.31669 -0.31336 -0.30003 -0.29128 -0.28644 -0.28199 -0.26088 -0.24332 -0.23552 -0.22660 -0.20726 -0.18801 -0.11301 -0.05431 -0.04669 -0.03970 -0.02586 0.04951 0.07210 0.07732 0.08250 0.09268 0.09825 0.10706 0.11403 0.11586 0.11775 0.11966 0.12626 0.12980 0.13455 0.14348 0.14598 0.15325 0.15674 0.16055 0.16271 0.16945 0.17142 0.18013 0.19474 0.19803 0.20556 0.20779 0.21195 0.22130 0.22877 0.23238 0.24018 0.24677 0.25557 0.26676 0.27077 0.27883 0.28141 0.28636 0.29314 0.30365 0.31195 0.31521 0.32217 0.32417 0.32742 0.33404 0.34128 0.34745 0.35165 0.35625 0.36125 0.36324 0.36860 0.37783 0.37993 0.38368 0.38708 0.39269 0.39961 0.41066 0.41310 0.41925 0.42231 0.43503 0.43890 0.44258 0.44797 0.45555 0.46050 0.46366 0.48094 0.49278 0.50441 0.51982 0.52882 0.53901 0.55038 0.57140 0.58996 0.59567 0.60699 0.61102 0.61748 0.62292 0.63205 0.64162 0.65587 0.66180 0.66814 0.70847 0.71528 0.72640 0.74991 0.76244 0.79188 0.81633 0.87315 0.88788 0.89336 0.90922 0.92100 0.93652 0.94788 0.95630 0.96351 0.97003 0.97280 1.02698 1.03261 1.04429 1.05627 1.06367 1.08714 1.09071 1.10396 1.11161 1.12924 1.13735 1.14780 1.15992 1.16202 1.19432 1.21138 1.25397 1.25803 1.25938 1.30391 1.33322 1.38385 1.45695 1.48065 1.50851 1.77575 5.12229 5.16461 5.19281 7.43736 22.28401 22.32156 22.48067 22.52368 22.54063 22.56179 22.57676 22.58036 22.62597 22.62723 22.63457 22.65678 22.66629 22.70917 22.72150 22.75929 22.78211 41.55313 191.67951 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 S O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.071863 -0.227215 0.134561 0.501654 -0.746262 -0.695567 -0.697564 -0.393899 -0.379218 -0.419218 -0.371466 0.353770 -0.402378 0.447601 -0.306230 -0.365497 -0.231157 -0.217706 -0.228843 0.218513 0.217907 0.215381 0.224925 0.208736 0.214521 0.209638 0.221759 0.216591 0.252270 0.230515 0.257808 0.257330 0.260642 0.264651 0.233802 0.233487 0.234297 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 S O C C C C C C C C C C C C C C C C C 0.071863 -0.227215 0.134561 0.501654 -0.094461 -0.047385 -0.049576 -0.141629 -0.148703 -0.161410 -0.114136 0.353770 -0.402378 0.447601 -0.045588 -0.100847 0.002645 0.015781 0.005455 0.00000 -1.19539534e+00 1.74571192e+00 3.98943328e-02 2.62074220e+02 -1.53949706e+01 2.12009656e+02 -2.74818015e+01 3.60803265e-01 1.57820137e+02 -6.2053 -2.8423 -0.0016 -0.0012 0.0005 5.5079 22.8155 26.3202 47.1676 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6872 26.2833 47.1464 57.9248 73.0914 88.2425 138.8463 188.1184 190.8474 201.0071 230.0201 237.5622 256.1541 300.5353 309.7706 326.9505 337.8156 354.6319 393.9832 403.3398 410.5205 422.9138 452.8456 471.5725 503.7241 523.1136 552.3205 605.1739 612.9413 632.0408 662.3347 694.3847 702.6604 733.9954 779.6751 797.3762 828.9722 835.9292 840.8608 852.5553 919.0775 930.9988 939.0972 943.0202 952.9811 967.1487 978.6313 984.6636 988.1125 1001.8825 1004.4020 1019.7880 1024.7884 1031.9549 1064.9940 1105.9072 1115.6691 1125.6443 1156.2767 1174.8669 1191.2902 1199.5748 1204.5686 1215.4022 1265.9769 1272.0623 1304.0852 1318.0295 1365.5440 1375.6429 1377.3616 1382.2134 1404.5559 1408.9109 1434.1291 1459.8700 1464.9315 1466.5198 1474.8630 1478.3155 1486.2557 1489.4561 1498.7828 1579.1417 1588.0944 1602.7126 1610.9626 2971.9422 2972.9245 2978.0016 3068.0560 3068.1943 3069.9405 3076.5566 3077.0671 3080.2949 3128.0333 3130.9890 3140.7217 3152.1337 3152.4016 3162.3518 3163.3108 3173.5037 3173.7218 3.2273 5.7256 4.5922 3.9324 4.6184 4.3292 4.8460 4.4418 3.2069 1.3150 4.5136 2.9570 1.0752 4.0166 1.0559 3.4451 3.3363 2.8118 4.1406 2.8300 2.9525 3.5521 3.1635 4.4820 5.8070 3.7631 2.6634 5.2413 6.1708 7.1633 5.4733 1.7490 6.0020 3.6155 1.9234 5.5042 1.2982 2.5599 1.6834 1.2489 1.7429 1.6410 1.4121 1.2146 1.3541 1.3707 7.0366 1.4278 5.7770 1.3386 2.9690 1.4300 1.3866 2.0178 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