Gaussian 09 GINC-KIMIK2033 CBGUSER 000290002 EM64L-G09RevD.01 12-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 303.6986999999998 0 1 AuxInfo=1/0/N:21,19,20,14,16,17,12,10,11,7,18,13,15,6,5,9,8,1,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1/rA:36ClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s4s5;s6;s3s9;s8;s1s10;s12s13;s3;s15;s15;;s16s18;s17s18;s18;s5;s7;s7;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18045.inp" -scrdir="/scratch/" chk=000290002.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 000290002 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 35 32 16 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 34.9688527 31.9720718 15.9949146 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 13 7 8 11 15 9 6 7 9 22 8 10 23 24 12 11 13 25 26 27 14 28 14 29 16 17 19 30 20 31 19 20 21 32 33 34 35 36 1.726 1.833 1.7519 1.4473 1.3885 1.2056 1.509 1.5367 1.5227 1.1323 1.4096 1.3921 1.1046 1.1067 1.3867 1.5313 1.4027 1.0911 1.1068 1.106 1.404 1.0896 1.3952 1.0899 1.3955 1.4092 1.4011 1.0846 1.3893 1.0874 1.3996 1.4103 1.4939 1.0898 1.0901 1.0995 1.0997 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 6 7 7 9 5 5 8 2 2 2 5 5 23 2 2 6 4 4 5 6 6 13 3 3 3 9 9 26 8 8 14 1 1 10 12 12 13 3 3 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 18 34 34 35 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 15 7 9 22 9 22 22 8 10 10 5 23 24 23 24 24 6 12 12 5 11 11 13 25 25 9 26 27 26 27 27 14 28 28 10 14 14 13 29 29 16 17 17 19 30 30 20 31 31 20 21 21 18 32 32 18 33 33 34 35 36 35 36 36 94.1925 117.516 108.9614 114.246 107.6731 110.722 108.5985 106.439 114.6858 125.7146 119.5615 106.7157 108.8089 109.8869 112.6372 111.5074 107.26 112.0186 125.5959 122.3854 124.9979 118.7521 116.2434 117.7583 121.3423 120.8806 106.1769 109.6786 109.6979 110.6665 110.8141 109.7439 118.3319 121.4158 120.252 118.3916 118.7663 122.8421 119.1163 120.2753 120.6076 125.7335 112.1085 122.1568 118.2406 122.1218 119.6375 118.4527 119.8312 121.716 119.4609 120.9168 119.6223 120.9573 118.9988 120.0439 120.7317 119.6224 119.6459 111.3314 111.2752 112.7814 107.2838 106.9337 106.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 8 8 8 7 7 15 15 15 11 11 7 7 9 9 22 22 6 6 6 9 9 9 22 22 22 6 6 7 7 22 22 5 5 10 10 5 5 8 8 2 2 6 6 4 4 4 5 5 5 6 6 25 25 8 8 28 28 1 1 10 10 3 3 17 17 3 3 16 16 15 15 30 30 15 15 31 31 20 20 21 21 19 19 21 21 19 19 19 20 20 20 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 7 7 7 8 8 11 11 11 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 5 23 24 6 12 9 26 27 16 17 8 10 8 10 8 10 2 23 24 2 23 24 2 23 24 4 11 4 11 4 11 2 12 2 12 13 25 13 25 14 28 14 28 3 26 27 3 26 27 1 14 1 14 13 29 13 29 12 29 12 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 34 35 36 34 35 36 15.6323 -106.1595 136.6769 -7.8248 172.055 -177.6991 -58.0943 62.5099 -2.0161 178.3789 14.8427 -167.4252 139.2498 -43.0181 -102.7646 74.9675 -19.1012 100.2377 -139.1075 -145.5587 -26.2198 94.4351 97.9192 -142.7419 -22.0871 -3.213 175.8362 120.2499 -60.7009 -121.9007 57.1485 -2.9219 177.1938 179.195 -0.6894 -176.9997 4.5622 0.6312 -177.8069 -179.6888 0.1356 0.1794 -179.9963 165.7129 46.7553 -75.2265 -13.3987 -132.3563 105.6619 179.7975 -0.1032 -1.7569 178.3425 0.3549 -179.9544 -179.4716 0.2191 179.7 0.0103 -0.3997 179.9106 -179.5516 0.5066 0.0161 -179.9257 179.5737 -0.5947 -0.0475 179.784 0.036 -179.9601 179.9792 -0.0168 0.0274 179.9762 -179.8008 0.148 -0.0553 179.9407 -179.997 -0.001 0.0227 -179.9261 179.9652 0.0164 -120.8674 119.5062 -0.6587 59.191 -60.4354 179.3997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 10986 LenP2D= 34240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00358 0.00635 0.00839 0.01038 0.01367 0.01471 0.01541 0.01771 0.01901 0.02005 0.02030 0.02067 0.02076 0.02084 0.02094 0.02099 0.02101 0.02104 0.02120 0.02138 0.02146 0.02154 0.02158 0.02897 0.03935 0.04523 0.05262 0.05747 0.06314 0.06669 0.07176 0.07225 0.07525 0.10298 0.10864 0.11432 0.14176 0.14532 0.15439 0.15965 0.15998 0.16000 0.16000 0.16001 0.16004 0.16011 0.16049 0.16063 0.17471 0.20873 0.22046 0.22438 0.22942 0.23125 0.23263 0.23737 0.24063 0.24457 0.24975 0.25010 0.25033 0.25184 0.26196 0.27093 0.27819 0.27927 0.29027 0.30468 0.30828 0.31296 0.32822 0.32936 0.33062 0.33187 0.33228 0.33726 0.33784 0.33981 0.34627 0.34803 0.34828 0.34853 0.34882 0.35132 0.35259 0.35961 0.39377 0.39703 0.41394 0.41496 0.42012 0.43857 0.44709 0.45238 0.45783 0.45989 0.46582 0.47260 0.48388 0.48938 0.95682 RFO step: Lambda=-1.54474205D-07. 1 2 3 0.00150691 0.00000105 0.00000000 0.00000040 0.00000012 0.00000012 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 A65 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 3.45045 3.59683 3.46318 2.75747 2.67500 2.37602 2.88120 2.95085 2.88826 2.09669 2.68303 2.66200 2.08354 2.07551 2.66040 2.90209 2.66419 2.06488 2.09897 2.09778 2.67516 2.06769 2.66088 2.06676 2.67039 2.67378 2.67539 2.06759 2.65823 2.06839 2.67268 2.68853 2.87048 2.07201 2.07265 2.09063 2.09071 2.08528 1.55663 2.04779 1.86066 2.03463 1.91046 1.91261 1.86347 1.87531 1.97874 2.21315 2.08801 1.84194 1.87294 1.89648 1.94493 1.96191 1.94016 1.97711 2.18555 2.12047 2.16116 2.05935 2.06260 2.06624 2.11180 2.10497 1.92624 1.93844 1.94100 1.88353 1.89189 1.88082 2.07695 2.11510 2.09109 2.07200 2.07362 2.13755 2.07708 2.10359 2.10245 2.17006 2.01341 2.09972 2.07847 2.12338 2.08133 2.08755 2.07718 2.11845 2.05460 2.12119 2.10740 2.12601 2.07331 2.08386 2.12001 2.07862 2.08455 1.94403 1.94399 1.94587 1.86851 1.87900 1.87879 0.50210 -1.57388 2.60983 -0.25726 2.89602 -3.10766 -1.01943 1.07515 -0.02612 3.11747 0.46991 -2.75975 2.61152 -0.61814 -1.53952 1.51400 -0.62298 1.40448 -2.68742 -2.83933 -0.81187 1.37941 1.41793 -2.83780 -0.64651 -0.34457 2.81019 1.76979 -1.35864 -2.49499 0.65976 -0.08180 3.04860 3.14090 -0.01188 -3.03956 0.12214 0.00901 -3.11248 3.13393 -0.01768 0.00492 3.13650 -3.11398 1.04809 -0.98438 0.01522 -2.10589 2.14483 -3.13644 0.00048 -0.01487 3.12204 0.00456 3.13419 -3.12715 0.00247 3.12955 -0.00008 -0.00736 -3.13699 -3.14025 0.00031 -0.00075 3.13981 3.13989 -0.00475 0.00021 3.13875 0.00060 -3.14145 -3.13999 0.00115 0.00050 3.14070 -3.13796 0.00223 0.00009 -3.14104 -3.14124 0.00081 -0.00065 -3.14084 3.14069 0.00050 -2.10640 2.09202 -0.00704 1.03545 -1.04931 3.13482 0.00009 0.00003 -0.00002 0.00004 0.00000 -0.00023 -0.00002 -0.00006 0.00008 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00006 -0.00008 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00007 0.00001 -0.00004 -0.00007 -0.00012 -0.00072 -0.00074 -0.00069 -0.00064 -0.00066 -0.00061 3.45093 3.59709 3.46313 2.75759 2.67502 2.37573 2.88106 2.95059 2.88871 2.09670 2.68293 2.66225 2.08355 2.07551 2.66047 2.90210 2.66403 2.06484 2.09895 2.09781 2.67513 2.06769 2.66091 2.06673 2.67040 2.67376 2.67539 2.06757 2.65829 2.06837 2.67270 2.68850 2.87046 2.07200 2.07264 2.09062 2.09072 2.08528 1.55649 2.04781 1.86062 2.03478 1.91051 1.91241 1.86362 1.87521 1.97878 2.21314 2.08798 1.84189 1.87268 1.89648 1.94489 1.96217 1.94021 1.97711 2.18544 2.12058 2.16120 2.05965 2.06227 2.06606 2.11181 2.10514 1.92619 1.93848 1.94086 1.88364 1.89189 1.88086 2.07691 2.11498 2.09125 2.07201 2.07335 2.13782 2.07696 2.10378 2.10239 2.17007 2.01333 2.09978 2.07846 2.12334 2.08138 2.08749 2.07728 2.11841 2.05465 2.12113 2.10741 2.12597 2.07338 2.08383 2.12002 2.07860 2.08457 1.94410 1.94399 1.94594 1.86849 1.87895 1.87872 0.50234 -1.57344 2.61036 -0.25740 2.89584 -3.10838 -1.02003 1.07454 -0.02572 3.11777 0.47010 -2.75964 2.61151 -0.61823 -1.53952 1.51393 -0.62324 1.40386 -2.68780 -2.83962 -0.81251 1.37901 1.41779 -2.83830 -0.64678 -0.34336 2.81118 1.77088 -1.35777 -2.49388 0.66066 -0.08177 3.04866 3.14101 -0.01175 -3.03947 0.12220 0.00902 -3.11249 3.13378 -0.01784 0.00474 3.13631 -3.11427 1.04772 -0.98486 0.01514 -2.10605 2.14455 -3.13656 0.00036 -0.01496 3.12195 0.00464 3.13422 -3.12706 0.00251 3.12962 0.00004 -0.00729 -3.13687 -3.14032 0.00024 -0.00071 3.13984 3.13996 -0.00467 0.00018 3.13873 0.00057 -3.14147 -3.14001 0.00114 0.00051 3.14075 -3.13797 0.00227 0.00010 -3.14105 -3.14116 0.00088 -0.00064 -3.14088 3.14062 0.00038 -2.10712 2.09128 -0.00773 1.03481 -1.04997 3.13421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000023 0.005624 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.707817e-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 4 5 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 21 13 7 8 11 15 9 6 7 9 22 8 10 23 24 12 11 13 25 26 27 14 28 14 29 16 17 19 30 20 31 19 20 21 32 33 34 35 36 1.8259 1.9034 1.8326 1.4592 1.4155 1.2573 1.5247 1.5615 1.5284 1.1095 1.4198 1.4087 1.1026 1.0983 1.4078 1.5357 1.4098 1.0927 1.1107 1.1101 1.4156 1.0942 1.4081 1.0937 1.4131 1.4149 1.4158 1.0941 1.4067 1.0945 1.4143 1.4227 1.519 1.0965 1.0968 1.1063 1.1064 1.1035 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 7 11 6 6 6 7 7 9 5 5 8 2 2 2 5 5 23 2 2 6 4 4 5 6 6 13 3 3 3 9 9 26 8 8 14 1 1 10 12 12 13 3 3 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 18 34 34 35 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 8 15 7 9 22 9 22 22 8 10 10 5 23 24 23 24 24 6 12 12 5 11 11 13 25 25 9 26 27 26 27 27 14 28 28 10 14 14 13 29 29 16 17 17 19 30 30 20 31 31 20 21 21 18 32 32 18 33 33 34 35 36 35 36 36 89.1883 117.3295 106.6081 116.5757 109.4611 109.5845 106.7688 107.4474 113.3735 126.8044 119.6342 105.5354 107.3116 108.6601 111.4364 112.409 111.1628 113.2802 125.2226 121.4937 123.8256 117.9919 118.1784 118.387 120.9972 120.6057 110.3651 111.0646 111.211 107.9183 108.3973 107.763 119.0006 121.1864 119.8106 118.717 118.8098 122.4726 119.008 120.527 120.4614 124.3353 115.3597 120.3049 119.0878 121.6608 119.2514 119.6079 119.0138 121.378 117.7201 121.5349 120.745 121.8115 118.7921 119.3964 121.4678 119.0963 119.4358 111.3848 111.3827 111.4904 107.0575 107.659 107.6466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 8 7 7 15 15 15 11 11 7 7 9 9 22 22 6 6 6 9 9 9 22 22 22 6 6 7 7 22 22 5 5 10 10 5 5 8 8 2 2 6 6 4 4 4 5 5 5 6 6 25 25 8 8 28 28 1 1 10 10 3 3 17 17 3 3 16 16 15 15 30 30 15 15 31 31 20 20 21 21 19 19 21 21 19 19 19 20 20 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 7 7 7 8 8 11 11 11 15 15 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 5 23 24 6 12 9 26 27 16 17 8 10 8 10 8 10 2 23 24 2 23 24 2 23 24 4 11 4 11 4 11 2 12 2 12 13 25 13 25 14 28 14 28 3 26 27 3 26 27 1 14 1 14 13 29 13 29 12 29 12 29 19 30 19 30 20 31 20 31 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 34 35 36 34 35 28.7683 -90.1768 149.5323 -14.7399 165.9297 -178.0555 -58.4092 61.6015 -1.4967 178.6177 26.924 -158.122 149.6292 -35.4169 -88.2081 86.7458 -35.694 80.4707 -153.978 -162.6815 -46.5168 79.0345 81.2414 -162.5939 -37.0425 -19.7426 161.0118 101.4012 -77.8445 -142.9526 37.8017 -4.6868 174.6717 179.9605 -0.6809 -174.1541 6.9979 0.5161 -178.3319 179.5607 -1.0131 0.282 179.7082 -178.4181 60.0513 -56.4006 0.8723 -120.6583 122.8897 -179.7049 0.0272 -0.8522 178.8799 0.2615 179.5759 -179.1727 0.1417 179.3102 -0.0047 -0.4216 -179.7365 -179.923 0.0179 -0.0428 179.8981 179.9025 -0.2724 0.012 179.8371 0.0343 -179.9919 -179.9081 0.0657 0.0289 179.9488 -179.792 0.128 0.0051 -179.9685 -179.9801 0.0463 -0.0371 -179.9568 179.9482 0.0286 -120.6881 119.864 -0.4034 59.3272 -60.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.6986999999998 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0.34832 0.89056 0.81589 0.90809 -0.12554 0.15598 -0.32633 1.17428 0.81413 0.71605 0.81806 0.90158 0.93867 0.82946 0.17421 0.29899 0.10475 1.17431 0.81378 0.73995 0.71322 0.93098 0.82801 0.87708 0.04925 0.26266 0.09915 1.17461 0.81370 0.79509 0.35887 0.90625 0.84195 0.72636 0.04871 0.07734 0.14109 1.17432 0.81396 0.74945 0.53800 0.90501 0.79747 0.93754 -0.00806 0.19646 0.23410 1.17435 0.81404 0.74611 0.65935 0.88564 0.77276 0.96013 0.12482 0.07651 0.19935 1.17431 0.81408 0.74904 0.51600 0.90755 0.80520 0.93048 -0.01203 0.22396 0.12961 1.17434 0.81395 0.74930 0.61891 0.89979 0.85909 0.84558 0.01052 0.23264 -0.02400 1.17436 0.81407 0.75223 0.52398 0.94514 0.79039 0.89230 0.16726 0.20655 -0.03547 1.17441 0.81401 0.77730 0.26965 0.76313 0.95540 0.83837 -0.05172 -0.12243 0.17579 1.17427 0.81413 0.74763 0.50591 0.92261 0.92229 0.81783 0.00177 0.16827 0.27019 1.17432 0.81406 0.74992 0.54061 0.94270 0.90453 0.79566 0.10830 0.12912 0.23926 1.17436 0.81405 0.75791 0.35960 0.90914 0.90654 0.78488 -0.13536 -0.20210 0.17120 1.17437 0.81399 0.75092 0.55624 0.92473 0.91961 0.77971 0.16431 0.11907 0.23481 1.17437 0.81404 0.75335 0.53262 0.92357 0.92638 0.77656 0.03141 0.16795 0.23324 1.17416 0.81430 0.72416 0.72359 0.88428 0.93618 0.92950 0.15051 0.25252 0.23043 0.49377 0.21706 0.51214 0.21759 0.50547 0.19183 0.51161 0.21120 0.50823 0.23758 0.50914 0.24734 0.51583 0.23241 0.51389 0.22965 0.52048 0.22119 0.51525 0.23231 0.51907 0.24271 0.51859 0.24226 0.51081 0.25802 0.51070 0.25752 0.51392 0.25959 4.9859 -0.4926 -0.6953 5.0582 -129.9270 -136.0338 -142.1232 5.8301 9.2150 -0.2918 6.1010 -0.0058 -6.0952 5.8301 9.2150 -0.2918 263.3778 35.5834 -66.5225 91.7437 -19.4545 -69.9741 57.8116 17.8167 -30.2016 9.8027 -11942.5014 -851.5591 -1557.6049 161.5623 441.1917 73.7175 -219.3384 30.6396 -198.4174 -2206.8718 -2477.8031 -409.4667 16.2042 40.0305 49.5359 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 0 303.6986999999998 AuxInfo=1/0/N:21,19,20,14,16,17,12,10,11,7,18,13,15,6,5,9,8,1,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1/rA:36ClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s4s5;s6;s3s9;s8;s1s10;s12s13;s3;s15;s15;;s16s18;s17s18;s18;s5;s7;s7;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431947 0.000000 7.747238 4.741500 0.000000 5.333797 4.858015 3.616150 0.000000 5.413877 2.766445 2.765415 2.460979 0.000000 4.100245 2.726007 4.249482 2.956318 1.524666 0.000000 6.544595 1.903362 3.139705 3.381567 1.561524 2.474660 0.000000 4.606852 1.832633 5.104610 4.196625 2.461304 1.419798 2.623452 0.000000 5.760102 4.141675 2.459135 1.257336 1.528403 2.597246 2.524749 3.784630 0.000000 2.791995 4.065069 5.086053 3.079794 2.623421 1.408672 3.816729 2.445005 3.153506 0.000000 7.103020 5.078861 1.459190 2.398303 2.628922 3.975060 3.296972 5.077909 1.535719 4.556806 0.000000 4.111095 2.883850 6.464473 5.230491 3.789953 2.467020 4.005372 1.407824 5.015634 2.851922 6.382738 0.000000 1.825898 4.607106 6.436323 4.367387 3.872375 2.420813 4.847591 2.781001 4.539720 1.409826 5.963283 2.433095 0.000000 2.791869 4.172658 7.043270 5.301959 4.348824 2.835999 4.950150 2.432785 5.325346 2.470206 6.761371 1.415636 1.408075 0.000000 9.040482 5.951478 1.415547 4.830347 4.174197 5.647898 4.412133 6.465348 3.776419 6.443795 2.455530 7.822842 7.794407 8.416404 0.000000 9.754351 7.174691 2.501430 5.219254 5.176090 6.629285 5.491478 7.581746 4.407235 7.270775 2.885598 8.934607 8.663988 9.421843 1.413109 0.000000 9.798921 6.133993 2.391938 6.004336 4.864232 6.280780 4.906502 6.881472 4.844932 7.193569 3.724653 8.206789 8.459471 8.925245 1.414901 2.452882 0.000000 11.739447 8.508408 4.260975 7.550541 7.001672 8.460369 7.102339 9.208276 6.586009 9.229589 5.155217 10.553102 10.564471 11.180472 2.848454 2.472980 2.468250 0.000000 11.087868 8.347246 3.768030 6.629798 6.510946 7.972066 6.740062 8.871208 5.816969 8.629734 4.300258 10.227156 10.011548 10.749249 2.438532 1.415756 2.815381 1.414320 0.000000 11.119931 7.474535 3.692998 7.252080 6.262174 7.680960 6.271294 8.279975 6.146218 8.558793 4.892818 9.597307 9.829968 10.314048 2.438717 2.822943 1.406672 1.422711 2.428238 0.000000 13.204306 9.934136 5.779345 9.035513 8.514376 9.967493 8.577421 10.691551 8.096390 10.728243 6.647554 12.029249 12.055813 12.668111 4.367423 3.869264 3.857755 1.518992 2.560250 2.557541 0.000000 5.796820 3.101136 2.380941 3.245745 1.109520 2.163988 2.160811 2.957604 2.141016 3.119380 2.716127 4.223001 4.316353 4.780984 3.677823 4.820388 4.169725 6.403482 6.063811 5.560122 7.890858 0.000000 6.725332 2.467259 3.723196 3.205512 2.216401 2.907360 1.102561 3.056460 2.688380 4.107920 3.545898 4.317824 5.093322 5.205998 4.956670 5.850257 5.607988 7.619813 7.125378 6.923595 9.085572 3.079261 0.000000 7.505622 2.483304 2.647946 3.999293 2.225365 3.415996 1.098314 3.563044 2.959901 4.739062 3.208766 4.940791 5.825943 5.935210 3.710884 4.865239 4.032701 6.234494 6.001058 5.349725 7.671915 2.393551 1.815570 0.000000 2.919299 4.906641 4.927692 2.637527 2.901702 2.182595 4.290952 3.443595 2.915424 1.092687 4.189961 3.944356 2.179494 3.455374 6.209785 6.863612 7.100196 8.936629 8.220293 8.410578 10.417869 3.329518 4.534338 5.115993 0.000000 7.080045 5.971958 2.127913 2.695726 3.337649 4.495753 4.283803 5.740138 2.154468 4.783194 1.110725 6.956424 6.179898 7.145540 2.753484 2.836691 4.068418 5.167353 4.185979 5.089663 6.600401 3.282015 4.562451 4.249540 4.189633 0.000000 7.827939 5.544804 2.129245 2.679443 3.356579 4.685592 3.654886 5.704207 2.160286 5.306247 1.110098 7.023526 6.692072 7.454482 2.778165 2.863053 4.098913 5.205547 4.219442 5.126456 6.641038 3.641597 3.613076 3.496114 4.946799 1.793979 0.000000 4.969214 3.082947 7.229588 6.206186 4.644541 3.462033 4.576154 2.185065 5.942908 3.946059 7.262617 1.094176 3.426087 2.177458 8.551793 9.723915 8.817688 11.217945 10.979746 10.187058 12.669382 5.030331 4.861236 5.432143 5.038413 7.907470 7.860153 0.000000 2.917414 5.065265 8.128957 6.308997 5.441883 3.929562 5.995299 3.430119 6.399520 3.455627 7.842944 2.184725 2.177208 1.093683 9.495363 10.503851 9.976100 12.244734 11.827082 11.358511 13.725617 5.846625 6.215676 6.977321 4.350038 8.196281 8.531609 2.515130 0.000000 9.426231 7.378007 2.795934 4.683013 5.151724 6.538622 5.583066 7.608250 4.100555 7.044071 2.588426 8.935090 8.452093 9.313064 2.194778 1.094120 3.454284 3.452294 2.171472 3.916821 4.731184 4.980534 5.786336 5.126354 6.524280 2.350541 2.363018 9.787333 10.389050 0.000000 9.460094 5.412839 2.572291 6.085715 4.526802 5.843551 4.461942 6.264693 4.852236 6.851386 4.027377 7.544252 8.025734 8.349266 2.168468 3.436506 1.094546 3.465267 3.909810 2.186347 4.742732 3.740878 5.296503 3.572311 6.911119 4.506480 4.533668 8.072161 9.370576 4.351546 0.000000 11.726621 9.292362 4.661756 7.153987 7.339697 8.780664 7.611655 9.750112 6.484502 9.351949 4.949107 11.101298 10.747680 11.560283 3.426769 2.168382 3.911794 2.173680 1.096458 3.426291 2.767862 6.965900 7.903850 6.922476 8.853864 4.701202 4.732139 11.889710 12.637207 2.478489 5.006166 0.000000 11.782905 7.856354 4.555232 8.163873 6.944645 8.306638 6.861294 8.774633 7.008369 9.237047 5.852234 10.049042 10.446286 10.831294 3.428471 3.919703 2.163839 2.181930 3.425509 1.096800 2.760581 6.171855 7.579415 5.894390 9.169717 6.090632 6.128737 10.556754 11.846870 5.013617 2.510049 4.338207 0.000000 13.849793 10.107097 6.256021 9.590442 8.944789 10.419223 8.821461 11.032234 8.615279 11.286371 7.204731 12.382180 12.602425 13.122158 4.878979 4.520521 4.213244 2.181003 3.296764 2.879601 1.106313 8.351113 9.301812 7.843906 11.056643 7.301490 7.122517 12.950811 14.181075 5.411039 4.982900 3.542791 2.816482 0.000000 13.420021 10.338185 6.256144 9.574201 8.926059 10.320317 9.089088 11.037028 8.598597 11.032482 7.194888 12.328821 12.319261 12.931335 4.878439 4.516922 4.216396 2.181008 3.292090 2.884814 1.106356 8.195366 9.694355 8.201767 10.720812 7.068235 7.332083 12.965000 13.963255 5.406280 4.986674 3.535375 2.825660 1.779330 0.000000 13.630244 10.650322 6.291359 9.298525 9.055437 10.516987 9.176125 11.330841 8.467541 11.204040 6.961988 12.681031 12.562740 13.258029 4.884947 4.082928 4.647654 2.180167 2.668962 3.476457 1.103482 8.503952 9.599561 8.317713 10.806732 6.812797 6.850190 13.371141 14.325251 4.748280 5.621094 2.414719 3.831273 1.783890 1.783783 0.000000 0.5513217 0.0971333 0.0885282 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= 236 236 236 236 236 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 10840 LenP2D= 33671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 234 234 235 235 235 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1663.74555521219 -1663.77543739151 -0.029882179324 -1664.02726521467 -0.251827823154 -1663.97382478585 0.053440428817 -1664.11518675349 -0.141361967645 -1664.11823985973 -0.003053106238 -1664.11845241779 -0.000212558054 -1664.11860148080 -0.000149063012 -1664.11860465685 -0.000003176057 -1664.11870326890 -0.000098612044 -1664.11870341272 -0.000000143822 -1664.11870346676 -0.000000054039 -1664.11870377054 -0.000000303776 -1664.11870379597 -0.000000025433 -1664.11870379699 -0.000000001023 -1664.11870379710 -0.000000000107 -1664.11870379709 0.000000000005 -1664.11870380 17 1.659002088772e+03 -7.475440761238e+03 2.372839592683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96161181e+00 -1.93808177e-01 -2.73567002e-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 17 16 8 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 -0.028260326 0.006959541 0.037529587 0.005520274 -0.016992403 -0.045589918 -0.005645621 0.001244003 0.001422484 -0.044923457 0.053127568 0.030344213 0.000799719 -0.015142004 0.016133491 -0.000469628 0.004380755 0.002085574 0.021870912 0.004203797 -0.001692413 0.004200107 0.005551044 0.013228856 0.042071048 -0.038730998 -0.020186590 0.000754955 0.000890101 0.003169645 0.002545015 -0.006945878 -0.001245595 -0.010859169 -0.003384964 -0.004483776 0.015555709 -0.003152551 -0.016206678 -0.004829651 -0.002740707 -0.005499913 -0.005599871 -0.012597649 -0.004578038 -0.002157349 0.005466449 0.001626183 0.002455545 0.000624324 0.000321833 0.006741571 0.000041943 0.000252468 0.002875371 0.003088933 0.001102647 0.002111659 -0.005061053 -0.001409744 0.011728713 -0.002364114 -0.000046465 -0.002179457 0.010734742 -0.006902193 -0.002219319 0.000738906 0.000716461 -0.006104112 0.002083632 -0.000022120 -0.000556293 -0.000302574 0.000944858 -0.003250545 0.004346686 0.000678067 -0.001311083 0.005157736 0.000314609 -0.001269151 -0.000745171 -0.002687639 -0.002807868 -0.000151248 0.000562657 -0.002636917 0.005744707 0.001495808 -0.004002593 -0.001981520 -0.000663544 0.003396446 0.002164768 0.000789932 0.001976214 -0.003779732 -0.001033016 0.001777024 -0.002377863 -0.003777163 0.001582562 -0.004006944 0.002123922 0.001119562 0.003907739 0.001181512 0.053127568 0.012585433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1664.14006625212 -1664.14030027982 -0.000234027702 -1664.14029930274 0.000000977082 -1664.14030122792 -0.000001925177 -1664.14036177768 -0.000060549768 -1664.14036164062 0.000000137068 -1664.14036187995 -0.000000239332 -1664.14036204386 -0.000000163916 -1664.14036210592 -0.000000062058 -1664.14036210629 -0.000000000370 -1664.14036210639 -0.000000000096 -1664.14036210631 0.000000000075 -1664.14036211 12 1.657762464202e+03 -7.394852011163e+03 2.333256661287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699490 -88.098634 -18.813348 -18.784081 -10.019280 -9.983040 -9.977239 -9.966278 -9.947925 -9.946449 -9.944104 -9.934695 -9.924079 -9.923305 -9.922652 -9.922132 -9.919373 -9.916421 -9.915648 -9.915273 -9.898980 -9.178512 -7.699673 -7.004283 -6.990510 -6.990230 -5.722686 -5.718501 -5.708645 -0.992692 -0.979413 -0.821695 -0.791337 -0.788312 -0.747450 -0.724050 -0.709146 -0.692349 -0.686637 -0.668592 -0.651502 -0.618798 -0.577969 -0.574238 -0.561435 -0.538585 -0.534147 -0.499959 -0.498270 -0.467377 -0.456182 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13.841501 13.890066 13.871548 16.519048 16.514916 16.581562 29.794404 34.866444 57.408198 57.408217 57.413444 57.408685 57.409108 57.394933 57.407592 57.402398 57.396549 57.398534 57.383630 57.404003 57.395141 57.396066 57.394901 57.382328 57.384657 105.843835 105.841860 495.310743 561.934701 1.657762464202D+03 PT4431S 2018-04-12T21:14:09.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl S O 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 -0.025207 0.252601 -0.286666 -0.134355 -0.211203 0.593372 -0.770176 -0.488382 0.116039 -0.338242 -0.413064 -0.238200 -0.180144 -0.230810 0.406093 -0.344898 -0.398474 0.459775 -0.437762 -0.333498 -0.819632 0.289173 0.270265 0.302707 0.277187 0.254194 0.243523 0.251758 0.256457 0.258331 0.252439 0.238213 0.239144 0.231171 0.231782 0.226490 0.00000 -9.98304 -9.97724 -9.96628 -9.94792 -9.94645 -9.94410 -9.93470 -9.92408 -9.92330 -9.92265 -9.92213 -9.91937 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217.72594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74383 1.22402 0.97460 1.01029 1.08744 0.92938 1.79707 1.80169 1.78881 0.22779 0.22786 0.22851 0.85060 0.90475 0.74462 0.85534 0.96261 0.70723 0.74106 1.22732 0.97833 1.00707 1.07994 0.87594 1.79212 1.80378 1.79909 0.21188 0.21027 0.21093 0.61863 0.76558 0.70645 0.41092 0.73018 0.61687 1.13230 0.85939 0.93947 0.91286 1.03582 1.12314 1.27953 0.26079 0.30475 0.44390 1.13256 0.85911 0.97922 0.87228 1.27019 1.09338 0.99812 0.36345 0.26333 0.33607 1.17426 0.81393 0.72204 0.64182 0.88949 0.91063 0.85401 0.03553 0.14363 0.04578 1.17436 0.81386 0.75162 0.37232 0.88073 0.81917 0.89275 -0.10941 0.10712 -0.30488 1.17437 0.81412 0.71858 0.81806 0.90606 0.89524 0.82363 0.22472 0.25951 0.10987 1.17441 0.81384 0.73547 0.72822 0.91228 0.82391 0.84399 0.06092 0.22805 0.08848 1.17468 0.81370 0.79184 0.40130 0.89880 0.84142 0.69562 0.07149 0.05985 0.16821 1.17434 0.81397 0.74980 0.55678 0.89712 0.81450 0.91644 0.01653 0.20088 0.21584 1.17437 0.81408 0.74475 0.65283 0.87656 0.79295 0.94099 0.11717 0.09478 0.18254 1.17435 0.81410 0.74988 0.54316 0.89999 0.81304 0.91008 0.02678 0.22561 0.11528 1.17448 0.81396 0.74643 0.65723 0.88803 0.85084 0.79747 -0.00174 0.19752 -0.00192 1.17438 0.81409 0.75349 0.53459 0.93909 0.79881 0.87597 0.16747 0.18318 -0.01324 1.17446 0.81404 0.77532 0.29658 0.74873 0.93314 0.85096 -0.04252 -0.08648 0.14037 1.17431 0.81415 0.74771 0.52090 0.91309 0.90254 0.82406 0.01201 0.17641 0.24548 1.17434 0.81410 0.74897 0.55047 0.92796 0.88708 0.81421 0.09677 0.14076 0.23217 1.17441 0.81408 0.75675 0.38795 0.89591 0.88312 0.79683 -0.11721 -0.14378 0.11397 1.17440 0.81401 0.75085 0.56661 0.91209 0.89550 0.79872 0.15409 0.12967 0.22867 1.17440 0.81407 0.75293 0.54573 0.90996 0.90288 0.79583 0.04391 0.17493 0.21289 1.17419 0.81433 0.72309 0.73142 0.87190 0.93186 0.92702 0.15041 0.24773 0.23400 0.50285 0.19655 0.50983 0.20181 0.50779 0.19976 0.51008 0.21175 0.50569 0.24298 0.50610 0.24318 0.51347 0.23697 0.51122 0.23109 0.51685 0.23076 0.51206 0.23888 0.51622 0.25197 0.51549 0.25046 0.50788 0.26112 0.50781 0.26066 0.51130 0.26375 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 Cl S O 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 -0.066447 0.213642 -0.291946 -0.167704 -0.231120 0.602367 -0.744151 -0.409564 0.083098 -0.356190 -0.391032 -0.272267 -0.122296 -0.227848 0.395397 -0.330657 -0.386824 0.437970 -0.424620 -0.327514 -0.805954 0.300597 0.288364 0.292449 0.278170 0.251329 0.250719 0.249557 0.257694 0.252390 0.249067 0.231810 0.234049 0.230996 0.231525 0.224945 0.00000 1.88241552e+00 -3.58508712e-01 -3.01560897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7846 -0.9112 -0.7665 4.9306 -127.7163 -138.9309 -141.0532 6.9199 10.6849 1.0248 8.1839 -3.0308 -5.1531 6.9199 10.6849 1.0248 273.9835 28.4339 -67.8664 87.4083 -39.8537 -60.5020 70.9037 22.7702 -31.8706 12.8799 -12297.8423 -971.4176 -1728.2990 255.3900 487.6414 139.5709 -251.7276 31.6382 -231.9738 -2292.2647 -2615.4816 -436.8778 21.1894 38.7809 66.7589 0 -1664.1403621 4.384E-9 4.977E-5 6.0844957,-2.2533189,-3.8311768,5.1447678,7.9439579,0.7618898 C01 [X(C17H15Cl1O2S1)] 1.8824155 -0.3585087 -0.3015609 @ -0.000057058 0.000006754 0.000063777 -0.000034906 -0.000016989 -0.000010466 0.000006635 -0.000038997 -0.000016702 0.000097652 -0.000196730 -0.000057326 -0.000050008 -0.000093852 -0.000063348 0.000050382 -0.000027503 -0.000093264 0.000037993 0.000025929 0.000095958 0.000042878 0.000015725 0.000016193 -0.000071906 0.000317428 0.000075308 -0.000076619 0.000025082 0.000098514 -0.000015782 -0.000005021 0.000031936 -0.000031185 -0.000004615 0.000003128 0.000128734 -0.000011783 -0.000096957 -0.000040274 -0.000019328 -0.000014366 0.000016299 0.000014380 -0.000007287 -0.000001112 0.000002354 0.000007354 -0.000040034 -0.000005511 -0.000011505 -0.000006750 -0.000012136 -0.000008185 0.000005067 0.000010026 0.000015189 0.000027947 0.000002114 0.000002333 -0.000020256 0.000009321 -0.000006368 -0.000003566 0.000000661 0.000003777 -0.000012680 0.000003201 -0.000002202 0.000002781 0.000004954 -0.000013506 0.000002086 -0.000006271 -0.000010131 -0.000002913 -0.000002439 0.000002087 0.000003090 -0.000003323 -0.000005258 0.000012826 0.000005009 -0.000010749 0.000006080 0.000005831 0.000009250 -0.000003784 -0.000004419 0.000000439 0.000007584 0.000002801 -0.000001578 0.000002622 -0.000005212 0.000000632 -0.000000621 0.000003939 -0.000004022 0.000005554 -0.000001174 0.000002989 0.000004752 0.000001354 0.000005919 0.000008490 -0.000001561 -0.000001563 303.6986999999998 AuxInfo=1/0/N:21,19,20,14,16,17,12,10,11,7,18,13,15,6,5,9,8,1,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1/rA:36ClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s4s5;s6;s3s9;s8;s1s10;s12s13;s3;s15;s15;;s16s18;s17s18;s18;s5;s7;s7;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290002 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6986999999998 0 1 AuxInfo=1/0/N:21,19,20,14,16,17,12,10,11,7,18,13,15,6,5,9,8,1,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1/rA:36ClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s4s5;s6;s3s9;s8;s1s10;s12s13;s3;s15;s15;;s16s18;s17s18;s18;s5;s7;s7;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20785.inp" -scrdir="/scratch/" chk=000290002-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290002 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 35 32 16 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 34.9688527 31.9720718 15.9949146 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000064 0.087852 0.028217 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.713570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.6925592166 256 588 256 83 83 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 36 36 36 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 0 303.6986999999998 AuxInfo=1/0/N:21,19,20,14,16,17,12,10,11,7,18,13,15,6,5,9,8,1,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1/rA:36ClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s4s5;s6;s3s9;s8;s1s10;s12s13;s3;s15;s15;;s16s18;s17s18;s18;s5;s7;s7;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.431947 0.000000 7.747238 4.741500 0.000000 5.333797 4.858015 3.616149 0.000000 5.413876 2.766445 2.765416 2.460979 0.000000 4.100245 2.726007 4.249482 2.956317 1.524666 0.000000 6.544595 1.903361 3.139705 3.381567 1.561523 2.474660 0.000000 4.606852 1.832634 5.104610 4.196624 2.461304 1.419797 2.623452 0.000000 5.760102 4.141675 2.459135 1.257335 1.528403 2.597246 2.524749 3.784630 0.000000 2.791995 4.065069 5.086052 3.079794 2.623421 1.408672 3.816729 2.445005 3.153506 0.000000 7.103019 5.078861 1.459190 2.398303 2.628922 3.975059 3.296972 5.077909 1.535718 4.556806 0.000000 4.111095 2.883850 6.464473 5.230490 3.789952 2.467020 4.005372 1.407823 5.015634 2.851922 6.382737 0.000000 1.825897 4.607107 6.436323 4.367387 3.872375 2.420814 4.847591 2.781001 4.539721 1.409826 5.963283 2.433095 0.000000 2.791869 4.172658 7.043270 5.301958 4.348824 2.836000 4.950149 2.432785 5.325346 2.470206 6.761371 1.415635 1.408076 0.000000 9.040482 5.951479 1.415547 4.830347 4.174197 5.647898 4.412134 6.465348 3.776418 6.443795 2.455530 7.822842 7.794407 8.416404 0.000000 9.754351 7.174691 2.501430 5.219254 5.176090 6.629285 5.491479 7.581746 4.407235 7.270775 2.885598 8.934606 8.663988 9.421843 1.413109 0.000000 9.798921 6.133993 2.391938 6.004335 4.864232 6.280780 4.906502 6.881472 4.844931 7.193568 3.724653 8.206788 8.459470 8.925244 1.414901 2.452882 0.000000 11.739447 8.508408 4.260975 7.550541 7.001672 8.460369 7.102340 9.208276 6.586009 9.229589 5.155218 10.553102 10.564471 11.180472 2.848454 2.472980 2.468251 0.000000 11.087868 8.347246 3.768030 6.629798 6.510947 7.972066 6.740062 8.871208 5.816969 8.629734 4.300259 10.227156 10.011549 10.749249 2.438532 1.415756 2.815381 1.414320 0.000000 11.119931 7.474536 3.692999 7.252080 6.262175 7.680960 6.271295 8.279975 6.146218 8.558793 4.892818 9.597307 9.829968 10.314049 2.438717 2.822943 1.406673 1.422711 2.428238 0.000000 13.204306 9.934136 5.779345 9.035513 8.514376 9.967493 8.577422 10.691550 8.096389 10.728242 6.647555 12.029248 12.055813 12.668111 4.367423 3.869264 3.857755 1.518992 2.560250 2.557540 0.000000 5.796820 3.101136 2.380941 3.245744 1.109520 2.163987 2.160811 2.957603 2.141016 3.119379 2.716127 4.223000 4.316353 4.780983 3.677823 4.820389 4.169725 6.403482 6.063812 5.560123 7.890858 0.000000 6.725333 2.467259 3.723196 3.205512 2.216401 2.907360 1.102562 3.056461 2.688380 4.107921 3.545898 4.317825 5.093323 5.205998 4.956670 5.850257 5.607988 7.619813 7.125378 6.923595 9.085571 3.079260 0.000000 7.505622 2.483304 2.647946 3.999293 2.225365 3.415995 1.098314 3.563044 2.959901 4.739062 3.208766 4.940790 5.825943 5.935209 3.710885 4.865240 4.032702 6.234495 6.001059 5.349726 7.671915 2.393551 1.815569 0.000000 2.919299 4.906641 4.927692 2.637527 2.901702 2.182596 4.290952 3.443595 2.915424 1.092687 4.189961 3.944356 2.179493 3.455374 6.209786 6.863612 7.100196 8.936629 8.220294 8.410579 10.417869 3.329518 4.534338 5.115993 0.000000 7.080045 5.971958 2.127912 2.695727 3.337649 4.495753 4.283803 5.740138 2.154469 4.783194 1.110725 6.956424 6.179898 7.145540 2.753483 2.836691 4.068417 5.167352 4.185979 5.089662 6.600401 3.282015 4.562451 4.249540 4.189633 0.000000 7.827939 5.544805 2.129245 2.679443 3.356580 4.685591 3.654887 5.704207 2.160286 5.306247 1.110098 7.023526 6.692072 7.454482 2.778164 2.863053 4.098913 5.205547 4.219441 5.126456 6.641037 3.641597 3.613076 3.496114 4.946799 1.793979 0.000000 4.969214 3.082948 7.229588 6.206186 4.644541 3.462033 4.576154 2.185065 5.942908 3.946059 7.262617 1.094177 3.426087 2.177457 8.551793 9.723916 8.817688 11.217946 10.979746 10.187059 12.669381 5.030331 4.861237 5.432143 5.038413 7.907471 7.860154 0.000000 2.917415 5.065265 8.128957 6.308997 5.441883 3.929563 5.995299 3.430119 6.399521 3.455628 7.842944 2.184726 2.177209 1.093684 9.495363 10.503852 9.976100 12.244735 11.827083 11.358512 13.725617 5.846625 6.215676 6.977321 4.350038 8.196281 8.531610 2.515130 0.000000 9.426231 7.378006 2.795933 4.683012 5.151724 6.538621 5.583066 7.608249 4.100554 7.044071 2.588426 8.935089 8.452092 9.313063 2.194777 1.094120 3.454284 3.452294 2.171472 3.916821 4.731184 4.980533 5.786335 5.126354 6.524280 2.350541 2.363017 9.787333 10.389050 0.000000 9.460094 5.412840 2.572292 6.085715 4.526803 5.843551 4.461943 6.264694 4.852236 6.851387 4.027378 7.544252 8.025735 8.349266 2.168469 3.436506 1.094546 3.465267 3.909811 2.186348 4.742732 3.740879 5.296503 3.572312 6.911119 4.506480 4.533668 8.072161 9.370577 4.351546 0.000000 11.726622 9.292363 4.661756 7.153987 7.339697 8.780664 7.611656 9.750112 6.484502 9.351949 4.949108 11.101298 10.747680 11.560283 3.426769 2.168382 3.911795 2.173680 1.096459 3.426291 2.767862 6.965900 7.903850 6.922477 8.853865 4.701202 4.732139 11.889711 12.637208 2.478490 5.006167 0.000000 11.782906 7.856355 4.555233 8.163873 6.944646 8.306638 6.861295 8.774633 7.008369 9.237048 5.852235 10.049042 10.446287 10.831294 3.428472 3.919704 2.163839 2.181930 3.425509 1.096801 2.760581 6.171856 7.579415 5.894391 9.169718 6.090632 6.128737 10.556754 11.846871 5.013617 2.510049 4.338208 0.000000 13.849793 10.107097 6.256021 9.590442 8.944789 10.419222 8.821462 11.032234 8.615278 11.286370 7.204732 12.382179 12.602425 13.122158 4.878979 4.520521 4.213244 2.181003 3.296763 2.879600 1.106313 8.351113 9.301812 7.843906 11.056642 7.301489 7.122516 12.950811 14.181075 5.411039 4.982899 3.542791 2.816482 0.000000 13.420021 10.338185 6.256144 9.574201 8.926059 10.320317 9.089088 11.037028 8.598596 11.032481 7.194888 12.328821 12.319261 12.931335 4.878439 4.516922 4.216396 2.181008 3.292090 2.884814 1.106356 8.195366 9.694355 8.201767 10.720812 7.068235 7.332082 12.965001 13.963256 5.406280 4.986674 3.535375 2.825660 1.779329 0.000000 13.630244 10.650321 6.291359 9.298524 9.055437 10.516986 9.176125 11.330841 8.467541 11.204039 6.961988 12.681030 12.562740 13.258029 4.884947 4.082927 4.647654 2.180167 2.668962 3.476456 1.103482 8.503952 9.599560 8.317713 10.806732 6.812796 6.850189 13.371141 14.325251 4.748280 5.621094 2.414719 3.831273 1.783889 1.783783 0.000000 C17H15ClO2S 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 0 303.6986999999998 AuxInfo=1/0/N:21,19,20,14,16,17,12,10,11,7,18,13,15,6,5,9,8,1,4,3,2/E:(2,3)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,17.3,19.1/rA:36ClSOO1CC3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2s6;s4s5;s6;s3s9;s8;s1s10;s12s13;s3;s15;s15;;s16s18;s17s18;s18;s5;s7;s7;s10;s11;s11;s12;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5513217 0.0971333 0.0885282 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= 13530 NPrTT= 67645 LenC2= 10840 LenP2D= 33671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1663.78647651441 -1663.76819206811 0.018284446302 -1664.01725892513 -0.249066857015 -1664.02764196151 -0.010383036382 -1664.13681995748 -0.109177995973 -1664.13971318452 -0.002893227040 -1664.14005988656 -0.000346702041 -1664.14026121196 -0.000201325402 -1664.14026678809 -0.000005576123 -1664.14042113270 -0.000154344611 -1664.14042018726 0.000000945440 -1664.14042138446 -0.000001197203 -1664.14042149534 -0.000000110876 -1664.14042156200 -0.000000066658 -1664.14042156414 -0.000000002143 -1664.14042156425 -0.000000000109 -1664.14042156427 -0.000000000019 -1664.14042156 17 1.657762182224e+03 -7.394851564138e+03 2.333256401133e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587937. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 5.03D+02 1.03D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.42D+02 1.73D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 8.19D-01 8.48D-02. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 8.62D-04 3.63D-03. 87 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.30D-07 3.29D-05. 16 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.01D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.24D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.973 14.094 211.580 9.145 -15.928 128.043 490.397 28.958 444.966 20.590 -55.646 228.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2929.900S 2018-04-12T21:26:25.000+02:00 -100.69947 -88.09864 -18.81337 -18.78408 -10.01928 -9.98305 -9.97724 -9.96628 -9.94793 -9.94646 -9.94410 -9.93470 -9.92408 -9.92331 -9.92265 -9.92214 -9.91938 -9.91643 -9.91566 -9.91528 -9.89899 -9.17850 -7.69968 -7.00427 -6.99050 -6.99022 -5.72269 -5.71850 -5.70865 -0.99270 -0.97942 -0.82170 -0.79134 -0.78831 -0.74745 -0.72405 -0.70915 -0.69235 -0.68664 -0.66859 -0.65150 -0.61880 -0.57797 -0.57424 -0.56144 -0.53859 -0.53415 -0.49996 -0.49827 -0.46738 -0.45618 -0.45018 -0.43838 -0.43057 -0.42709 -0.41442 -0.40365 -0.39640 -0.39446 -0.38696 -0.38284 -0.37995 -0.36998 -0.36095 -0.35404 -0.35107 -0.34540 -0.33718 -0.32872 -0.32679 -0.32375 -0.32129 -0.30214 -0.30126 -0.29512 -0.28306 -0.26583 -0.24470 -0.23819 -0.23806 -0.22722 -0.20448 -0.18936 -0.09869 -0.05294 -0.04986 -0.04524 -0.03596 -0.01816 -0.00667 0.02755 0.03212 0.07351 0.07641 0.08113 0.08735 0.09530 0.09885 0.10159 0.12047 0.12348 0.13164 0.13484 0.14069 0.14397 0.14663 0.15216 0.15703 0.16166 0.17054 0.17505 0.18213 0.18341 0.18587 0.19429 0.20191 0.20889 0.22621 0.23129 0.24041 0.24457 0.24914 0.25222 0.26044 0.26942 0.27499 0.28223 0.28579 0.29231 0.29677 0.30828 0.32383 0.32424 0.33608 0.33957 0.34253 0.34562 0.35024 0.35533 0.35885 0.36107 0.36446 0.37001 0.38105 0.38367 0.38696 0.39290 0.39523 0.40213 0.40557 0.41249 0.41586 0.41807 0.42169 0.42950 0.43637 0.43922 0.45037 0.45514 0.46679 0.48561 0.48811 0.49062 0.49918 0.50977 0.51655 0.51765 0.53504 0.56597 0.58774 0.60120 0.60856 0.61567 0.61983 0.62884 0.63547 0.64684 0.64908 0.65925 0.69640 0.70213 0.71365 0.73566 0.74578 0.75240 0.78002 0.78749 0.80921 0.83717 0.85357 0.86090 0.87794 0.88672 0.89893 0.91270 0.92733 0.93093 0.94374 0.95266 0.95972 0.98179 0.99655 1.00656 1.01739 1.02457 1.04539 1.05667 1.07742 1.08282 1.09683 1.10454 1.11433 1.13999 1.15743 1.17296 1.21682 1.24997 1.26466 1.28330 1.29091 1.30950 1.35049 1.42142 1.45977 1.48028 1.66529 1.79293 5.11939 5.14118 5.21111 5.87951 5.91129 5.91436 7.48321 8.82263 22.27846 22.30747 22.44602 22.51141 22.51848 22.54984 22.56235 22.57605 22.59741 22.60382 22.64764 22.65221 22.68100 22.68739 22.69780 22.77028 22.77951 41.51743 41.54809 191.74498 217.72596 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 Cl S O 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 -0.066400 0.213748 -0.291879 -0.167711 -0.231152 0.602266 -0.744205 -0.409840 0.083165 -0.355966 -0.391229 -0.272193 -0.122352 -0.227847 0.395476 -0.330758 -0.386703 0.437934 -0.424492 -0.327586 -0.806026 0.300624 0.288394 0.292494 0.278115 0.251339 0.250750 0.249546 0.257700 0.252381 0.249039 0.231760 0.234073 0.231022 0.231550 0.224959 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O C C C C C C C C C C C C C C C C C -0.066400 0.213748 -0.291879 -0.167711 0.069472 0.602266 -0.163318 -0.409840 0.083165 -0.077851 0.110861 -0.022647 -0.122352 0.029854 0.395476 -0.078377 -0.137664 0.437934 -0.192732 -0.093513 -0.118494 0.00000 1.89548216e+00 3.86281177e-01 -1.45733070e-01 3.08972545e+02 1.40943066e+01 2.11580262e+02 9.14477758e+00 -1.59276917e+01 1.28043048e+02 -2.7416 -0.0009 0.0012 0.0017 6.0734 9.4112 16.1481 28.3180 37.8190 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0517 28.0523 37.8008 49.4655 63.5991 79.2730 98.3060 116.4057 136.0191 143.1602 152.2247 156.0970 230.2112 254.6996 287.3136 296.4806 314.4549 329.9525 342.9989 394.8278 410.4451 414.3210 440.7672 453.3990 506.6059 510.4369 531.0753 536.8184 563.7703 586.2291 635.2180 649.9881 680.8638 699.9536 710.3348 730.5071 746.2293 804.0609 812.0956 812.6380 823.0958 829.1966 880.9282 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