Gaussian 09 GINC-KIMIK2028 CBGUSER 000179753 EM64L-G09RevD.01 7-Oct-2017 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 291.6912999999998 0 1 AuxInfo=1/0/N:8,9,10,18,19,15,16,17,13,14,20,12,7,11,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2,19.1/rA:37ClSO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s6;s3s4s7;s2;s4;s4s5;s12;s12;s5s13;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28302.inp" -scrdir="/scratch/" chk=000179753.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 000179753 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 35 32 16 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 7 12 11 11 13 14 14 17 7 8 9 10 11 21 22 23 24 25 26 27 28 29 30 15 16 17 31 32 18 33 19 34 35 20 36 20 37 1.7235 1.8225 1.7613 1.208 1.4483 1.4241 1.4358 1.3341 1.4129 1.5624 1.5382 1.5319 1.5406 1.5075 1.1168 1.0965 1.0938 1.097 1.1016 1.0959 1.0958 1.0976 1.0966 1.0936 1.3979 1.3976 1.3823 1.0728 1.0836 1.3978 1.0918 1.3989 1.0935 1.0772 1.3987 1.0901 1.3975 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 7 7 7 8 8 9 2 2 2 6 6 11 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 4 2 2 15 4 4 17 4 4 5 12 12 18 12 12 19 5 5 13 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 13 14 14 17 8 9 10 9 10 10 6 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 7 7 15 16 16 17 31 31 5 32 32 18 33 33 19 34 34 13 35 35 20 36 36 20 37 37 18 19 19 102.357 129.4348 124.828 105.7367 106.9379 108.3842 111.5622 107.6349 110.0866 109.3694 109.7425 109.8265 102.6237 110.6565 113.8348 107.7187 112.1363 112.0067 112.4017 110.6603 107.873 106.5894 107.0053 111.719 112.8115 111.2312 107.3201 106.7737 106.6394 111.7272 110.922 112.567 106.3695 107.9857 106.9509 116.8035 127.0566 116.132 119.2744 119.0267 121.5934 106.5419 122.7904 130.6669 110.5366 121.6129 127.8505 119.4084 120.7492 119.8414 119.3561 120.8673 119.7765 110.2469 120.3177 129.4354 118.6624 120.7474 120.5894 118.6988 120.584 120.7172 118.8038 118.916 122.2802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 13 13 14 14 11 11 14 14 11 11 13 13 17 17 14 14 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 2 2 6 6 21 21 2 2 16 16 2 2 15 15 4 4 31 31 12 12 33 33 12 12 34 34 15 15 36 36 16 16 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 11 21 15 16 3 7 3 7 17 31 17 31 5 32 5 32 4 32 13 35 2 11 21 2 11 21 2 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 18 33 18 33 19 34 19 34 5 35 5 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 18 141.3047 -97.2991 22.5099 -86.6105 97.0624 -178.4211 2.5307 1.8663 -177.1819 -179.8177 -0.0985 -0.0629 179.6564 179.7901 -0.242 0.0207 179.9886 0.0293 -179.9361 -0.0713 179.8799 -72.2124 173.3779 48.3757 49.1519 -65.2578 169.7399 169.5988 55.1891 -69.8131 61.3888 -60.2555 -179.8269 -60.8802 177.4756 57.9042 178.4689 56.8246 -62.7467 51.9416 -69.0684 171.152 172.312 51.302 -68.4777 -67.2617 171.7283 51.9486 -67.7327 173.7682 53.9736 174.7156 56.2164 -63.5782 53.8551 -64.6441 175.5614 -81.6733 97.2622 36.9418 -144.1227 159.5514 -21.5132 -176.5508 3.0754 -0.3214 179.3048 176.4638 -3.6691 0.2253 -179.9076 0.0834 -179.862 -179.6054 0.4492 0.1928 179.859 -179.4368 0.2294 -0.0046 179.941 -179.8732 0.0724 -179.9169 0.0244 0.4163 -179.6424 179.8219 -0.1193 -0.1236 179.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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= 13203 NPrTT= 65449 LenC2= 11700 LenP2D= 36774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.58D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00241 0.00325 0.00428 0.00833 0.00917 0.01165 0.01224 0.01426 0.01669 0.01841 0.01943 0.02051 0.02094 0.02101 0.02112 0.02114 0.02115 0.02117 0.02123 0.02167 0.02274 0.03583 0.04223 0.04708 0.04870 0.05047 0.05275 0.05330 0.05410 0.05461 0.05543 0.05611 0.05733 0.05744 0.09338 0.14251 0.15415 0.15428 0.15792 0.15937 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16016 0.16033 0.16080 0.16118 0.16271 0.16823 0.18981 0.20878 0.21958 0.22633 0.22685 0.23152 0.23742 0.24288 0.24798 0.25002 0.25768 0.26429 0.27658 0.28316 0.28550 0.29113 0.29355 0.30712 0.31538 0.32082 0.32727 0.33703 0.34036 0.34068 0.34089 0.34137 0.34152 0.34252 0.34389 0.34416 0.34588 0.34721 0.34762 0.34893 0.35588 0.36376 0.36986 0.37616 0.39111 0.39974 0.41835 0.42180 0.42740 0.45840 0.46057 0.46194 0.46517 0.47303 0.56232 0.96423 RFO step: Lambda=-1.23428859D-07. 1 2 3 0.00141173 0.00000124 0.00000000 0.00000062 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 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 3.44041 3.68062 3.47901 2.37338 2.71837 2.68138 2.67499 2.52434 2.68012 2.95265 2.93374 2.93165 2.94373 2.88468 2.08282 2.08859 2.09349 2.08779 2.08128 2.08939 2.08956 2.08515 2.08850 2.09280 2.67773 2.67504 2.61966 2.04984 2.05190 2.66969 2.06907 2.67117 2.06762 2.05484 2.66469 2.06691 2.66173 2.06651 1.77016 2.28216 2.14685 1.85403 1.83976 1.88735 1.97136 1.88222 1.90618 1.89944 1.91589 1.95304 1.82586 1.82246 2.02460 1.89517 1.93188 1.93847 1.94670 1.91429 1.89937 1.88390 1.87908 1.94344 1.93870 1.90736 1.89568 1.89858 1.87855 1.94685 1.90918 1.94921 1.88215 1.89592 1.87807 2.07500 2.17091 2.03718 2.11848 2.06936 2.09390 1.84612 2.15484 2.28197 1.94982 2.11842 2.21493 2.09795 2.09963 2.08544 2.09908 2.09195 2.09210 1.93504 2.11053 2.23761 2.07421 2.10546 2.10333 2.07369 2.10403 2.10536 2.07583 2.08005 2.12731 2.27368 -1.80379 0.22708 -1.08794 2.11126 -3.11209 0.04330 0.00830 -3.11949 3.12138 -0.04209 -0.00170 3.11801 -3.12246 0.01400 0.00241 3.13887 -0.00204 -3.13815 0.00091 -3.13813 -1.19805 2.99230 0.80436 0.91355 -1.17928 2.91596 3.03382 0.94099 -1.24695 1.06770 -1.05439 -3.13453 -1.08393 3.07718 0.99704 3.10791 0.98583 -1.09431 1.04432 -1.07095 -3.14102 -3.13799 1.02993 -1.04015 -1.05681 3.11111 1.04103 -1.16972 3.03274 0.95562 3.06998 0.98925 -1.08787 0.98467 -1.09606 3.11000 -1.55039 1.57656 0.61006 -2.54618 2.77917 -0.37707 -3.10122 0.02050 -0.01804 3.10368 3.08552 -0.06789 0.00070 3.13048 0.00054 3.13934 -3.11696 0.02184 0.01967 3.14128 -3.10221 0.01940 0.01445 3.14057 -3.11533 0.01079 3.13515 -0.00425 0.01351 -3.12588 3.13102 -0.01278 0.00491 -3.13889 0.00000 -0.00012 -0.00001 -0.00003 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 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-0.00031 -0.00014 0.00000 -0.00013 0.00004 0.00005 -0.00008 0.00009 0.00032 0.00018 0.00017 0.00022 0.00008 0.00006 0.00007 -0.00007 -0.00008 -0.00122 -0.00125 -0.00115 -0.00124 -0.00127 -0.00118 -0.00124 -0.00127 -0.00118 -0.00052 -0.00097 -0.00044 -0.00089 -0.00058 -0.00103 -0.00032 -0.00058 -0.00015 -0.00042 0.00023 -0.00004 0.00006 -0.00020 0.00112 0.00034 0.00061 -0.00018 0.00016 0.00001 0.00042 0.00026 0.00002 -0.00023 0.00029 0.00004 -0.00007 -0.00007 0.00008 0.00008 -0.00002 -0.00001 0.00023 0.00023 -0.00006 -0.00051 -0.00008 -0.00004 -0.00008 0.00001 0.00004 0.00005 0.00003 0.00000 -0.00005 0.00006 0.00004 -0.00012 0.00005 -0.00003 -0.00002 -0.00008 -0.00002 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00005 -0.00005 -0.00002 0.00007 0.00003 -0.00007 -0.00015 0.00025 0.00007 -0.00012 0.00003 0.00001 0.00015 0.00001 -0.00012 0.00004 -0.00008 0.00014 -0.00015 -0.00005 0.00010 -0.00004 0.00000 -0.00008 0.00006 0.00005 0.00010 -0.00009 -0.00005 0.00008 -0.00004 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00009 -0.00012 0.00013 -0.00013 0.00001 -0.00004 0.00012 -0.00007 -0.00009 0.00012 -0.00003 0.00000 0.00009 -0.00009 -0.00001 -0.00002 0.00003 0.00003 0.00005 -0.00008 -0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00078 -0.00083 -0.00084 0.00244 0.00226 0.00005 0.00056 -0.00017 0.00034 -0.00067 -0.00015 -0.00047 0.00004 -0.00025 0.00039 -0.00043 0.00021 0.00112 0.00043 -0.00144 -0.00070 -0.00033 -0.00044 -0.00028 -0.00038 -0.00050 -0.00034 -0.00027 -0.00039 -0.00023 0.00006 -0.00007 0.00007 0.00025 0.00012 0.00026 0.00024 0.00012 0.00025 0.00034 0.00022 0.00021 0.00019 0.00008 0.00007 0.00010 -0.00001 -0.00002 -0.00107 -0.00108 -0.00100 -0.00105 -0.00107 -0.00099 -0.00108 -0.00110 -0.00102 -0.00031 -0.00085 -0.00026 -0.00080 -0.00037 -0.00091 -0.00025 -0.00048 -0.00007 -0.00031 0.00017 0.00001 -0.00001 -0.00017 0.00118 0.00038 0.00061 -0.00019 0.00010 0.00003 0.00033 0.00025 0.00007 -0.00014 0.00022 0.00002 0.00000 -0.00004 0.00007 0.00003 -0.00008 -0.00004 0.00013 0.00016 3.44035 3.68012 3.47893 2.37333 2.71829 2.68140 2.67503 2.52439 2.68015 2.95264 2.93369 2.93172 2.94377 2.88456 2.08287 2.08856 2.09348 2.08771 2.08126 2.08936 2.08951 2.08511 2.08845 2.09276 2.67770 2.67499 2.61961 2.04983 2.05189 2.66968 2.06906 2.67116 2.06761 2.05482 2.66464 2.06689 2.66169 2.06650 1.77021 2.28211 2.14683 1.85410 1.83979 1.88728 1.97121 1.88246 1.90625 1.89931 1.91592 1.95306 1.82601 1.82247 2.02448 1.89521 1.93180 1.93861 1.94655 1.91424 1.89947 1.88386 1.87908 1.94335 1.93875 1.90741 1.89578 1.89849 1.87850 1.94693 1.90914 1.94921 1.88215 1.89593 1.87803 2.07502 2.17101 2.03706 2.11861 2.06924 2.09391 1.84608 2.15496 2.28190 1.94973 2.11854 2.21490 2.09795 2.09971 2.08535 2.09906 2.09193 2.09213 1.93507 2.11058 2.23753 2.07420 2.10544 2.10337 2.07370 2.10405 2.10533 2.07585 2.08003 2.12731 2.27290 -1.80461 0.22624 -1.08550 2.11352 -3.11205 0.04386 0.00813 -3.11915 3.12071 -0.04224 -0.00217 3.11806 -3.12271 0.01439 0.00198 3.13908 -0.00092 -3.13772 -0.00053 -3.13883 -1.19838 2.99185 0.80408 0.91317 -1.17979 2.91562 3.03355 0.94059 -1.24718 1.06775 -1.05445 -3.13446 -1.08368 3.07730 0.99729 3.10815 0.98595 -1.09406 1.04466 -1.07072 -3.14081 -3.13779 1.03001 -1.04008 -1.05670 3.11110 1.04101 -1.17078 3.03166 0.95461 3.06893 0.98819 -1.08886 0.98359 -1.09716 3.10899 -1.55070 1.57571 0.60980 -2.54698 2.77880 -0.37798 -3.10147 0.02002 -0.01811 3.10338 3.08568 -0.06788 0.00069 3.13031 0.00172 3.13972 -3.11635 0.02165 0.01977 3.14131 -3.10188 0.01966 0.01452 3.14043 -3.11510 0.01081 3.13515 -0.00428 0.01359 -3.12585 3.13093 -0.01282 0.00503 -3.13872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000016 0.007446 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.516911e-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 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 7 12 11 11 13 14 14 17 7 8 9 10 11 21 22 23 24 25 26 27 28 29 30 15 16 17 31 32 18 33 19 34 35 20 36 20 37 1.8206 1.9477 1.841 1.2559 1.4385 1.4189 1.4155 1.3358 1.4183 1.5625 1.5525 1.5514 1.5578 1.5265 1.1022 1.1052 1.1078 1.1048 1.1014 1.1057 1.1057 1.1034 1.1052 1.1075 1.417 1.4156 1.3863 1.0847 1.0858 1.4127 1.0949 1.4135 1.0941 1.0874 1.4101 1.0938 1.4085 1.0935 -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 = -0.0001|-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 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 11 13 14 7 7 7 8 8 9 2 2 2 6 6 11 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 3 3 4 2 2 15 4 4 17 4 4 5 12 12 18 12 12 19 5 5 13 15 15 20 16 16 20 1 1 18 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 12 13 14 14 17 8 9 10 9 10 10 6 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 4 7 7 15 16 16 17 31 31 5 32 32 18 33 33 19 34 34 13 35 35 20 36 36 20 37 37 18 19 19 101.423 130.7581 123.0055 106.2278 105.4106 108.1373 112.9508 107.843 109.2162 108.8297 109.7724 111.9011 104.6143 104.4193 116.0012 108.5855 110.6884 111.0661 111.538 109.6807 108.8256 107.9396 107.6634 111.3507 111.0791 109.2836 108.6144 108.7804 107.6327 111.546 109.3879 111.6817 107.8394 108.6283 107.6054 118.8887 124.3842 116.722 121.3802 118.5657 119.9717 105.7749 123.4631 130.7475 111.7167 121.3765 126.906 120.2037 120.2997 119.4868 120.2682 119.8597 119.8687 110.8698 120.9246 128.2054 118.8436 120.6342 120.5122 118.8135 120.5521 120.6284 118.9364 119.1778 121.8856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 13 13 14 14 11 11 14 14 11 11 13 13 17 17 14 14 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 2 2 6 6 21 21 2 2 16 16 2 2 15 15 4 4 31 31 12 12 33 33 12 12 34 34 15 15 36 36 16 16 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 11 21 15 16 3 7 3 7 17 31 17 31 5 32 5 32 4 32 13 35 2 11 21 2 11 21 2 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 18 33 18 33 19 34 19 34 5 35 5 35 20 36 20 36 20 37 20 37 1 19 1 19 1 18 1 130.2723 -103.3494 13.0109 -62.3346 120.9663 -178.3098 2.4811 0.4757 -178.7335 178.8419 -2.4117 -0.0974 178.649 -178.9038 0.802 0.1381 179.8439 -0.1168 -179.8027 0.052 -179.8015 -68.6432 171.4461 46.0863 52.3428 -67.5679 167.0723 173.8252 53.9145 -71.4453 61.1745 -60.4118 -179.5951 -62.1044 176.3093 57.126 178.0701 56.4838 -62.6995 59.8354 -61.3608 -179.9673 -179.7934 59.0104 -59.5961 -60.5506 178.2532 59.6467 -67.0199 173.7633 54.7528 175.8969 56.6801 -62.3304 56.4173 -62.7996 178.19 -88.8306 90.3304 34.9538 -145.8852 159.2347 -21.6043 -177.6867 1.1745 -1.0334 177.8279 176.787 -3.8898 0.0401 179.3633 0.0309 179.871 -178.5887 1.2514 1.1272 179.9823 -177.7433 1.1118 0.828 179.9414 -178.4952 0.6183 179.6309 -0.2432 0.7743 -179.0997 179.394 -0.7322 0.2813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6912999999998 AuxInfo=1/0/N:8,9,10,18,19,15,16,17,13,14,20,12,7,11,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2,19.1/rA:37ClSO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s6;s3s4s7;s2;s4;s4s5;s12;s12;s5s13;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.238104 0.000000 8.434041 3.245311 0.000000 6.801916 3.450873 2.265958 0.000000 7.107020 5.493945 4.112308 2.277058 0.000000 8.234127 2.773896 2.997989 3.801978 6.050026 0.000000 6.923925 1.822532 2.434389 2.508633 4.764338 1.562440 0.000000 8.071362 3.263008 4.482199 4.930805 7.138989 1.538199 2.514605 0.000000 9.131213 3.049820 3.001412 4.556535 6.778963 1.531948 2.558792 2.516250 0.000000 9.134544 4.129819 3.233042 3.947508 5.970286 1.540632 2.504648 2.512274 2.512949 0.000000 7.398916 2.606710 1.207961 1.448306 3.660932 2.572400 1.507463 3.884455 3.124882 2.950665 0.000000 4.478584 1.761293 4.415449 3.654603 5.248610 4.064165 2.792432 4.233176 4.711384 5.239825 3.487468 0.000000 5.777533 3.881922 3.624780 1.424074 2.293203 4.416787 3.027936 5.197673 5.459045 4.577562 2.597262 3.455097 0.000000 7.508509 4.652222 2.815026 1.435755 1.334068 5.055544 3.873613 6.296556 5.611646 5.017433 2.556199 4.811240 2.280012 0.000000 3.987129 2.732033 5.559721 4.697494 6.240164 4.535037 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22404 0.97435 1.00998 1.08817 0.92450 1.78619 1.80248 1.80029 0.22806 0.22739 0.22717 0.71960 0.91955 0.89612 0.58246 0.95524 0.88500 0.74103 1.22736 0.97780 1.00692 1.07124 0.88404 1.79186 1.79895 1.80657 0.21132 0.21117 0.20923 0.62474 0.70260 0.81024 0.29123 0.59148 0.73029 1.13243 0.85920 0.97222 0.84478 1.11976 1.20821 1.08674 0.31691 0.39349 0.23738 1.15934 0.83085 0.83935 0.73381 1.03054 1.02346 1.00277 0.22638 0.22029 0.16676 1.15986 0.83028 0.89397 0.76683 0.92004 1.03504 0.93953 0.14348 0.29206 0.09976 1.17439 0.81400 0.72866 0.45306 0.81768 0.87076 0.87443 -0.01535 -0.02109 -0.04185 1.17433 0.81383 0.70659 0.82089 0.89983 0.83432 0.89662 0.17372 0.12333 0.27365 1.17423 0.81421 0.72497 0.70082 0.92869 0.90952 0.88281 0.23064 0.19481 0.16191 1.17419 0.81425 0.72075 0.71938 0.91041 0.92178 0.90232 0.19594 0.21951 0.17792 1.17422 0.81423 0.72402 0.71173 0.90750 0.88637 0.93011 0.20199 0.15979 0.23238 1.17455 0.81384 0.79522 0.22881 0.78872 0.81570 0.88164 0.07537 0.04573 0.05413 1.17430 0.81396 0.74055 0.58130 0.87582 0.85230 0.90360 0.01838 0.20216 0.08184 1.17435 0.81422 0.76553 0.41841 0.82378 0.91889 0.86392 0.09575 0.09376 0.15140 1.17444 0.81425 0.78200 0.42994 0.86988 0.78858 0.90000 0.14545 0.14306 0.12119 1.17439 0.81399 0.75659 0.51672 0.92556 0.80166 0.89093 0.06102 0.21216 0.05421 1.17441 0.81395 0.75945 0.51356 0.90437 0.79127 0.91735 -0.08405 0.17929 0.23785 1.17438 0.81421 0.76230 0.51426 0.90234 0.86481 0.83833 0.20142 0.16503 0.11413 1.17436 0.81406 0.75376 0.50637 0.90285 0.81113 0.91585 -0.03666 0.18111 0.17696 1.17436 0.81405 0.75472 0.50107 0.93386 0.81292 0.88229 0.11533 0.19258 0.00770 1.17439 0.81398 0.75748 0.60719 0.81546 0.86210 0.91666 -0.03645 0.18971 0.04916 0.50577 0.18981 0.51247 0.25915 0.51636 0.27743 0.51297 0.25805 0.50634 0.21046 0.51419 0.25582 0.51393 0.27201 0.51318 0.23608 0.51321 0.26289 0.51615 0.27213 0.51734 0.20940 0.50754 0.20141 0.51414 0.22630 0.51232 0.21259 0.51700 0.21825 0.51291 0.22537 0.51186 0.22310 -0.9614 -2.4787 -3.6783 4.5386 -133.2100 -146.7659 -133.3382 -0.1453 5.6651 -2.4967 4.5614 -8.9946 4.4331 -0.1453 5.6651 -2.4967 -42.7442 -25.2166 8.2376 -16.3280 16.6058 4.3246 7.4484 -1.5157 -29.7303 -9.4170 -5643.5955 -2839.9956 -1286.7987 275.7319 586.6497 126.0345 -550.8600 465.7379 -412.9078 -1378.6976 -1199.4488 -642.4688 -169.4563 85.3020 22.5911 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 0 291.6912999999998 AuxInfo=1/0/N:8,9,10,18,19,15,16,17,13,14,20,12,7,11,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2,19.1/rA:37ClSO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s6;s3s4s7;s2;s4;s4s5;s12;s12;s5s13;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466037 0.000000 8.957339 3.461835 0.000000 7.211620 3.511677 2.322132 0.000000 7.680502 5.537530 4.129808 2.277617 0.000000 8.348175 2.916361 3.031710 3.844575 6.091002 0.000000 7.172137 1.947703 2.464354 2.524743 4.788572 1.562473 0.000000 7.969538 3.344526 4.531185 4.956689 7.170268 1.552466 2.522237 0.000000 9.382443 3.244517 3.096028 4.655027 6.870665 1.551363 2.595853 2.530271 0.000000 9.215415 4.294780 3.252511 4.024506 6.039632 1.557757 2.521806 2.529397 2.543297 0.000000 7.791517 2.761179 1.255937 1.438501 3.639159 2.619693 1.526509 3.928517 3.236320 3.003877 0.000000 4.626555 1.841011 4.757789 3.845215 5.459416 4.137868 2.933118 4.159403 4.888861 5.327166 3.734366 0.000000 6.070322 3.876154 3.682085 1.418926 2.309547 4.475836 3.065358 5.233967 5.555649 4.683934 2.597654 3.516782 0.000000 8.054062 4.704901 2.817705 1.415545 1.335823 5.062308 3.858939 6.293886 5.681500 5.049653 2.508275 5.042369 2.267097 0.000000 4.104745 2.848501 5.645675 4.607097 6.201149 4.358161 3.428179 3.926313 5.362705 5.429869 4.520189 1.416992 4.008254 5.899252 0.000000 4.106412 2.808105 5.343775 4.156862 5.259874 5.369759 4.007995 5.550004 6.012480 6.488956 4.392546 1.415572 3.701829 5.068089 2.452723 0.000000 6.422690 5.103644 4.516592 2.237091 1.418260 5.783297 4.395988 6.604516 6.795315 5.839097 3.654250 4.632071 1.386264 2.191524 5.153155 4.469820 0.000000 2.790541 4.161904 6.847259 5.477304 6.689837 5.698721 4.718694 5.192743 6.766857 6.644192 5.668634 2.453130 4.576700 6.651622 1.412737 2.834978 5.476396 0.000000 2.792641 4.134824 6.608690 5.117324 5.842305 6.513588 5.164533 6.515466 7.297295 7.546582 5.577379 2.453373 4.327308 5.939381 2.835954 1.413524 4.855737 2.463855 0.000000 1.820589 4.645616 7.243923 5.680673 6.512979 6.626850 5.430392 6.343370 7.595870 7.589109 6.100280 2.805974 4.703964 6.652637 2.430274 2.429229 5.326880 1.410091 1.408528 0.000000 6.439181 2.465256 3.320786 2.611155 4.688211 2.180340 1.102182 2.622173 3.519261 2.832229 2.175737 2.708064 2.621092 4.019129 2.830204 3.822050 3.999789 3.981738 4.750789 4.789921 0.000000 7.501290 2.881238 4.891428 5.266925 7.484822 2.205717 2.779650 1.105233 2.801650 3.505981 4.259614 3.647957 5.483603 6.630161 3.439072 5.038589 6.869118 4.733583 6.001404 5.853656 2.929855 0.000000 7.444001 3.786963 4.983200 4.938926 7.015101 2.213645 2.781436 1.107830 3.510065 2.760259 4.176487 4.143307 4.943804 6.305046 3.607212 5.523736 6.283074 4.702440 6.304296 5.939579 2.421017 1.799731 0.000000 8.956063 4.313134 5.194806 5.888927 8.101750 2.187699 3.491232 1.104810 2.739300 2.782251 4.776626 5.227422 6.245755 7.171927 4.945660 6.621760 7.597666 6.167881 7.585666 7.369736 3.663949 1.787277 1.786237 0.000000 9.848409 3.578478 2.396702 4.370750 6.447449 2.205419 2.863738 3.503812 1.101368 2.805263 2.943432 5.298176 5.487400 5.174038 5.969683 6.252327 6.596316 7.357093 7.593187 8.048139 3.898709 3.816450 4.378824 3.760906 0.000000 9.049438 2.789887 3.594464 5.013809 7.231268 2.205225 2.873400 2.776244 1.105655 3.516680 3.647069 4.508456 5.835424 6.075537 5.070498 5.589402 7.096339 6.479449 6.894373 7.249797 3.795698 2.591627 3.817520 3.075235 1.792451 0.000000 10.227591 4.253088 4.009492 5.627977 7.825216 2.182297 3.541536 2.753626 1.105749 2.768142 4.222591 5.829935 6.503230 6.632262 6.145767 7.021009 7.748434 7.535175 8.269551 8.468847 4.338226 3.141516 3.760333 2.498704 1.794391 1.784888 0.000000 9.741277 4.605150 2.627978 3.733471 5.590103 2.215091 2.834722 3.506041 2.777797 1.103416 2.727268 5.759628 4.643598 4.507963 6.075517 6.772458 5.645153 7.290217 7.892614 8.094902 3.324218 4.378902 3.804432 3.777202 2.587083 3.812516 3.091222 0.000000 10.046974 5.098848 4.160547 5.125833 7.114287 2.188851 3.486834 2.728926 2.797589 1.105188 4.061098 6.188726 5.770948 6.113729 6.180010 7.423157 6.922342 7.396742 8.474612 8.438999 3.787702 3.763237 3.035624 2.521225 3.180121 3.801765 2.565043 1.784977 0.000000 8.739730 4.616521 3.779292 3.909375 5.754586 2.219863 2.736021 2.811521 3.521687 1.107460 3.240503 5.283435 4.273829 4.962689 5.192650 6.421697 5.382646 6.256510 7.323402 7.227547 2.606537 3.820637 2.585158 3.190252 3.820369 4.388549 3.797893 1.795737 1.785580 0.000000 5.320418 3.575668 4.186138 2.210737 3.371431 4.221307 2.858762 4.670649 5.450971 4.575054 2.962254 2.890166 1.084728 3.308492 3.078715 3.295570 2.249755 3.603127 3.807578 3.920025 2.101322 4.852636 4.244613 5.715695 5.598619 5.658189 6.353599 4.789975 5.605977 4.073975 0.000000 9.034095 5.107986 2.577995 2.187077 2.169204 5.295717 4.283039 6.675191 5.653982 5.220477 2.778583 5.747560 3.300542 1.085819 6.699631 5.798365 3.254153 7.557738 6.782318 7.576761 4.668668 7.035071 6.830245 7.464102 4.960991 6.086072 6.561996 4.492893 6.215238 5.316712 4.297352 0.000000 4.962210 2.994395 5.643253 4.886216 6.693150 3.790876 3.229573 3.055560 4.866451 4.837658 4.563230 2.184535 4.427468 6.265214 1.094906 3.446490 5.686376 2.171958 3.930439 3.422517 2.615852 2.602970 2.661055 4.004338 5.617873 4.646763 5.506577 5.628914 5.452102 4.607221 3.472145 7.007569 0.000000 4.968525 2.919329 5.064178 4.064730 5.017528 5.624506 4.228367 6.043243 6.054597 6.742955 4.302710 2.177896 3.881275 4.758486 3.443232 1.094136 4.499099 3.928988 2.176150 3.423396 4.281075 5.551228 6.162253 7.093914 6.123447 5.600563 7.115609 6.868819 7.707103 6.795310 3.771049 5.353772 4.350152 0.000000 6.068875 5.904414 5.598784 3.302104 2.186076 6.679604 5.292703 7.358417 7.771901 6.722119 4.695192 5.144923 2.229058 3.220166 5.503808 4.836352 1.087375 5.553373 4.910603 5.260262 4.751867 7.594319 6.920815 8.364754 7.633933 8.044445 8.712855 6.600111 7.783525 6.155385 2.767070 4.245894 6.109594 4.963357 0.000000 2.919835 5.031387 7.641124 6.269875 7.466359 6.189176 5.390598 5.467620 7.344318 7.028172 6.441986 3.447970 5.303191 7.471003 2.183315 3.928679 6.183505 1.093761 3.451527 2.179631 4.552870 5.063668 4.825180 6.342888 8.022923 7.108485 8.007145 7.773814 7.683897 6.541986 4.263015 8.403096 2.509102 5.022715 6.171223 0.000000 2.926028 4.990292 7.252473 5.695875 6.066806 7.470495 6.063441 7.563341 8.189163 8.478663 6.291014 3.447074 4.906331 6.309746 3.929481 2.182975 5.172045 3.452411 1.093548 2.179279 5.701485 7.047810 7.373199 8.638907 8.398089 7.766290 9.195735 8.742933 9.441035 8.261088 4.554322 7.127425 5.023927 2.514323 5.102699 4.350945 0.000000 0.3949755 0.1840562 0.1438753 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= 238 238 239 239 239 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 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= 13203 NPrTT= 65449 LenC2= 11608 LenP2D= 36286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.63D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1622.99123368910 -1622.93193106889 0.059302620216 -1623.28840506135 -0.356473992466 -1623.28111670209 0.007288359262 -1623.40300373922 -0.121887037135 -1623.42197193598 -0.018968196760 -1623.42320551521 -0.001233579227 -1623.42334527987 -0.000139764660 -1623.42335276514 -0.000007485266 -1623.42357465997 -0.000221894836 -1623.42357471492 -0.000000054943 -1623.42357499418 -0.000000279266 -1623.42357534360 -0.000000349419 -1623.42357537469 -0.000000031087 -1623.42357537689 -0.000000002206 -1623.42357537697 -0.000000000080 -1623.42357537701 -0.000000000038 -1623.42357537699 0.000000000020 -1623.42357538 18 1.618323083824e+03 -7.481863632150e+03 2.408777623803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.78225772e-01 -9.75215196e-01 -1.44717073e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 16 8 7 7 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 0.042171655 0.002912040 -0.017892716 -0.008884265 -0.036045293 0.024727938 -0.043059631 -0.000199698 0.056678926 0.012732865 0.008268370 -0.004199486 0.001175960 0.005997278 0.006007770 0.000146161 0.004155398 -0.003409931 -0.017640946 0.017189233 -0.018775125 -0.001598752 -0.004677043 -0.001032322 -0.005652700 -0.001540168 0.012058854 -0.005004919 0.003429745 0.002783348 0.038892595 0.020691876 -0.044380274 0.007156381 0.001051164 -0.001849606 -0.005404734 0.002347560 0.007672754 -0.000251272 -0.012055116 -0.013768443 -0.000379333 -0.003649360 -0.009140219 0.006882245 0.004466366 0.007235622 -0.006904052 -0.001192044 0.006643409 -0.001154248 -0.003199045 -0.007089278 0.003681501 0.003529492 0.006388547 -0.020088195 -0.001132785 0.008673097 -0.002179702 -0.004680795 0.009411729 0.003986941 -0.003949563 0.002512164 0.003549145 0.005623148 -0.006357661 -0.006056689 -0.000262179 0.000140298 -0.000010088 0.000797841 -0.000902518 0.003867244 -0.005351197 -0.000877044 -0.006081049 -0.000688569 -0.004703086 0.000644689 0.002142597 0.003984397 -0.004694681 -0.003656614 -0.002130428 0.005108029 0.003759305 -0.006561923 0.000758294 -0.004708911 -0.007097802 -0.000584233 0.000512170 0.001228449 -0.002012938 -0.001041879 0.000314338 -0.001286313 -0.000893414 0.000152340 0.005236977 0.002100665 -0.004491253 0.001222694 -0.000918885 -0.002269087 0.001715364 0.000868308 0.000314222 0.056678926 0.012268156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1623.44569574598 -1623.44573956601 -0.000043820026 -1623.44573963231 -0.000000066304 -1623.44573984258 -0.000000210268 -1623.44573988753 -0.000000044944 -1623.44573989251 -0.000000004988 -1623.44573989276 -0.000000000249 -1623.44573989290 -0.000000000137 -1623.44573989290 -0.000000000002 -1623.44573989 9 1.617266618112e+03 -7.396891037207e+03 2.366839326363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.718998 -88.111721 -18.779295 -14.082464 -14.004639 -10.045954 -9.989336 -9.969571 -9.965442 -9.965292 -9.950986 -9.944911 -9.944468 -9.942888 -9.941954 -9.941396 -9.933385 -9.897999 -9.896135 -9.883940 -9.197991 -7.712219 -7.023809 -7.010050 -7.009588 -5.735674 -5.730945 -5.721039 -0.997175 -0.943165 -0.832575 -0.826865 -0.791686 -0.774937 -0.726405 -0.714030 -0.698105 -0.687522 -0.641376 -0.627954 -0.622519 -0.597624 -0.586471 -0.556703 -0.550856 -0.527612 -0.500455 -0.480627 -0.475230 -0.447216 -0.439959 -0.433158 -0.429523 -0.422297 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57.408350 57.394428 57.395541 57.397855 57.395876 57.392044 57.397243 57.380542 57.382463 80.073409 80.069648 105.842655 495.341150 561.912649 1.617266618112D+03 PT5149.700S Sat Oct 7 08:08:28 2017 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 Cl S O N N 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 0.005591 0.311933 -0.171117 -0.233549 -0.080854 0.345315 -0.717101 -0.722605 -0.756445 -0.742344 0.326290 -0.244214 -0.119992 -0.168784 -0.207224 -0.207441 -0.351195 -0.199787 -0.188900 -0.149665 0.304422 0.228376 0.206210 0.228979 0.283201 0.229987 0.214060 0.250748 0.223906 0.211722 0.273258 0.291050 0.259558 0.275095 0.264756 0.261719 0.265041 0.00000 -10.04595 -9.98934 -9.96957 -9.96544 -9.96529 -9.95099 -9.94491 -9.94447 -9.94289 -9.94195 -9.94140 -9.93339 -9.89800 -9.89614 -9.88394 -9.19799 -7.71222 -7.02381 -7.01005 -7.00959 -5.73567 -5.73095 -5.72104 -0.99717 -0.94317 -0.83257 -0.82686 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.71900 -88.11172 -18.77930 -14.08246 -14.00464 -10.04595 -9.98934 -9.96957 -9.96544 -9.96529 -9.95099 -9.94491 -9.94447 -9.94289 -9.94195 -9.94140 -9.93339 -9.89800 -9.89614 -9.88394 -9.19799 -7.71222 -7.02381 -7.01005 -7.00959 -5.73567 -5.73095 -5.72104 -0.99717 -0.94317 -0.83257 -0.82686 -0.79169 -0.77494 -0.72641 -0.71403 -0.69810 -0.68752 -0.64138 -0.62795 -0.62252 -0.59762 -0.58647 -0.55670 -0.55086 -0.52761 -0.50045 -0.48063 -0.47523 -0.44722 -0.43996 -0.43316 -0.42952 -0.42230 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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 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74384 1.22402 0.97464 1.01036 1.08940 0.92782 1.78664 1.80243 1.79838 0.22849 0.22782 0.22758 0.71906 0.91400 0.86857 0.64921 0.97588 0.87219 0.74108 1.22728 0.97893 1.00657 1.07840 0.89699 1.79125 1.79974 1.80300 0.21178 0.21141 0.21024 0.61038 0.70674 0.75794 0.36650 0.66743 0.69017 1.13253 0.85913 0.97617 0.86703 1.09275 1.22631 1.05438 0.31253 0.41129 0.27622 1.15930 0.83090 0.84071 0.71045 1.02361 1.02299 1.02654 0.18550 0.19244 0.21149 1.15989 0.83024 0.89685 0.77485 0.90924 1.05580 0.91965 0.10221 0.29432 0.13707 1.17443 0.81403 0.72703 0.48039 0.81975 0.86117 0.86462 -0.01384 -0.01525 -0.00800 1.17446 0.81383 0.70962 0.83133 0.88700 0.80411 0.88094 0.17089 0.14047 0.21661 1.17427 0.81423 0.72365 0.71089 0.92303 0.89832 0.87978 0.23150 0.18330 0.16560 1.17424 0.81426 0.72213 0.71649 0.89806 0.91875 0.89497 0.18677 0.22064 0.16850 1.17426 0.81426 0.72297 0.71977 0.89904 0.88605 0.91871 0.19417 0.16571 0.22064 1.17461 0.81391 0.79430 0.25904 0.78848 0.82708 0.83812 0.05700 0.04590 0.07494 1.17443 0.81401 0.74041 0.61253 0.85857 0.80865 0.90077 0.02331 0.25471 0.02736 1.17435 0.81428 0.76492 0.42134 0.81071 0.93387 0.86004 0.08124 0.08652 0.17433 1.17442 0.81423 0.78227 0.42483 0.89403 0.78818 0.88534 0.13541 0.13487 0.13326 1.17440 0.81404 0.75500 0.52995 0.93181 0.76798 0.90783 0.09372 0.23052 -0.01204 1.17442 0.81404 0.75798 0.53359 0.89756 0.75623 0.94696 -0.08521 0.21018 0.22032 1.17440 0.81421 0.76299 0.51989 0.90578 0.85828 0.83116 0.19299 0.14396 0.13791 1.17439 0.81408 0.75420 0.52336 0.89373 0.77584 0.94473 -0.06750 0.22157 0.17330 1.17439 0.81410 0.75594 0.51607 0.94130 0.77443 0.89759 0.13453 0.22231 -0.03877 1.17452 0.81400 0.75268 0.64437 0.79742 0.82655 0.90577 -0.03232 0.23771 -0.01819 0.51236 0.19135 0.50868 0.26122 0.51136 0.29268 0.51007 0.26512 0.50704 0.22260 0.51026 0.26680 0.51041 0.28485 0.51004 0.23854 0.50963 0.27202 0.51055 0.28419 0.51060 0.21962 0.50644 0.20213 0.51362 0.22358 0.51137 0.22318 0.51271 0.22660 0.51045 0.22740 0.51001 0.22592 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 Cl S O N N 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 -0.040330 0.244171 -0.208346 -0.203909 -0.080130 0.295668 -0.629254 -0.704560 -0.714824 -0.715567 0.326621 -0.214755 -0.121606 -0.166824 -0.193223 -0.226087 -0.341570 -0.207686 -0.191885 -0.102501 0.296286 0.230098 0.195966 0.224809 0.270355 0.222937 0.204740 0.251417 0.218352 0.205269 0.269775 0.291430 0.262798 0.265446 0.260694 0.262156 0.264069 0.00000 -3.45275390e-01 -1.09013487e+00 -1.30391317e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8776 -2.7708 -3.3142 4.4082 -134.0984 -150.5275 -134.1195 1.4844 9.1987 -5.0763 5.4834 -10.9457 5.4623 1.4844 9.1987 -5.0763 -35.0388 -32.3842 7.9870 -18.7282 12.4358 14.2866 6.7788 -5.4205 -22.5989 -15.1967 -5813.3450 -3138.7895 -1462.4741 406.7241 772.3522 258.1410 -617.3832 588.4465 -461.5013 -1438.1317 -1270.8883 -728.0267 -203.9079 144.6906 72.1000 0 -1623.4457399 6.635E-9 2.903E-5 4.0767568,-8.1378359,4.0610791,1.1036089,6.8390103,-3.7741107 C01 [X(C15H17Cl1N2O1S1)] -0.3452754 -1.0901349 -1.3039132 @ 0.000000155 -0.000005467 0.000010058 -0.000059066 0.000092892 -0.000042450 0.000034376 0.000001041 -0.000014178 0.000000131 -0.000050742 0.000021045 0.000061488 -0.000026767 0.000026339 -0.000005604 0.000042330 -0.000025019 0.000100358 -0.000081060 0.000107223 0.000007947 -0.000009500 -0.000004217 0.000008578 -0.000012965 0.000030240 -0.000024191 0.000002557 -0.000011691 -0.000053287 0.000016660 -0.000060671 0.000048489 -0.000008777 -0.000008154 0.000019016 -0.000012691 -0.000014966 -0.000079054 0.000030932 -0.000000538 -0.000029313 0.000024073 0.000034540 -0.000044478 -0.000010566 0.000007360 -0.000029508 0.000014301 -0.000042416 0.000037519 -0.000001411 -0.000014476 0.000024281 -0.000009620 -0.000019756 -0.000043698 -0.000007967 0.000033417 0.000013588 -0.000000154 -0.000013975 -0.000016139 -0.000001671 -0.000005302 -0.000007062 0.000006045 0.000017049 0.000027637 0.000003347 0.000015359 -0.000007306 0.000005868 -0.000016208 -0.000015139 0.000007286 -0.000001353 0.000014531 0.000006017 0.000019381 -0.000002060 -0.000009118 -0.000021919 0.000020617 0.000004000 -0.000000395 -0.000007145 -0.000008741 0.000006704 0.000013814 0.000006045 0.000001919 0.000006583 0.000019700 -0.000012109 0.000008173 -0.000019305 0.000002067 -0.000003909 0.000003476 -0.000001279 -0.000013350 -0.000007110 -0.000015462 -0.000003676 -0.000005219 0.000017092 -0.000003295 0.000002280 -0.000003258 291.6912999999998 AuxInfo=1/0/N:8,9,10,18,19,15,16,17,13,14,20,12,7,11,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2,19.1/rA:37ClSO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s6;s3s4s7;s2;s4;s4s5;s12;s12;s5s13;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000179753 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17ClN2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6912999999998 0 1 AuxInfo=1/0/N:8,9,10,18,19,15,16,17,13,14,20,12,7,11,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2,19.1/rA:37ClSO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s6;s3s4s7;s2;s4;s4s5;s12;s12;s5s13;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29082.inp" -scrdir="/scratch/" chk=000179753-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 000179753 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 35 32 16 14 14 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 34.9688527 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000477 0.000090 0.084944 0.028191 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.930864e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.3393767559 250 572 250 81 81 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 0 291.6912999999998 AuxInfo=1/0/N:8,9,10,18,19,15,16,17,13,14,20,12,7,11,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2,19.1/rA:37ClSO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s6;s3s4s7;s2;s4;s4s5;s12;s12;s5s13;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.466036 0.000000 8.957339 3.461835 0.000000 7.211620 3.511677 2.322132 0.000000 7.680502 5.537530 4.129807 2.277616 0.000000 8.348175 2.916361 3.031711 3.844576 6.091001 0.000000 7.172136 1.947702 2.464355 2.524743 4.788571 1.562474 0.000000 7.969538 3.344526 4.531185 4.956690 7.170268 1.552467 2.522237 0.000000 9.382443 3.244518 3.096028 4.655028 6.870664 1.551363 2.595853 2.530271 0.000000 9.215415 4.294779 3.252511 4.024506 6.039631 1.557757 2.521806 2.529397 2.543297 0.000000 7.791516 2.761179 1.255937 1.438502 3.639158 2.619693 1.526509 3.928517 3.236320 3.003876 0.000000 4.626555 1.841010 4.757788 3.845215 5.459416 4.137868 2.933117 4.159403 4.888860 5.327166 3.734365 0.000000 6.070322 3.876154 3.682085 1.418926 2.309546 4.475837 3.065358 5.233968 5.555649 4.683934 2.597654 3.516781 0.000000 8.054062 4.704900 2.817705 1.415545 1.335823 5.062308 3.858939 6.293886 5.681499 5.049653 2.508274 5.042369 2.267098 0.000000 4.104745 2.848501 5.645675 4.607097 6.201149 4.358161 3.428178 3.926314 5.362705 5.429869 4.520188 1.416992 4.008254 5.899251 0.000000 4.106412 2.808104 5.343775 4.156862 5.259874 5.369759 4.007995 5.550004 6.012479 6.488956 4.392545 1.415572 3.701829 5.068089 2.452723 0.000000 6.422690 5.103644 4.516592 2.237090 1.418260 5.783297 4.395988 6.604517 6.795315 5.839097 3.654250 4.632071 1.386264 2.191524 5.153154 4.469820 0.000000 2.790541 4.161904 6.847259 5.477304 6.689837 5.698722 4.718694 5.192743 6.766857 6.644192 5.668634 2.453130 4.576701 6.651623 1.412737 2.834979 5.476397 0.000000 2.792642 4.134823 6.608689 5.117324 5.842305 6.513588 5.164532 6.515466 7.297295 7.546581 5.577378 2.453373 4.327308 5.939381 2.835953 1.413524 4.855737 2.463855 0.000000 1.820588 4.645615 7.243923 5.680673 6.512979 6.626850 5.430392 6.343370 7.595871 7.589109 6.100280 2.805974 4.703964 6.652637 2.430274 2.429229 5.326880 1.410092 1.408528 0.000000 6.439181 2.465256 3.320785 2.611155 4.688210 2.180340 1.102181 2.622173 3.519261 2.832229 2.175736 2.708064 2.621092 4.019128 2.830204 3.822050 3.999789 3.981738 4.750789 4.789922 0.000000 7.501290 2.881238 4.891428 5.266926 7.484821 2.205718 2.779650 1.105232 2.801650 3.505981 4.259614 3.647957 5.483603 6.630161 3.439072 5.038589 6.869118 4.733584 6.001404 5.853656 2.929855 0.000000 7.444001 3.786963 4.983201 4.938926 7.015101 2.213646 2.781436 1.107830 3.510065 2.760259 4.176487 4.143307 4.943804 6.305046 3.607212 5.523736 6.283074 4.702440 6.304295 5.939579 2.421017 1.799732 0.000000 8.956064 4.313135 5.194807 5.888929 8.101750 2.187700 3.491232 1.104811 2.739301 2.782251 4.776627 5.227422 6.245756 7.171928 4.945660 6.621760 7.597667 6.167881 7.585666 7.369737 3.663950 1.787277 1.786238 0.000000 9.848409 3.578477 2.396702 4.370750 6.447449 2.205418 2.863737 3.503811 1.101367 2.805262 2.943433 5.298175 5.487401 5.174038 5.969682 6.252326 6.596315 7.357093 7.593186 8.048138 3.898708 3.816450 4.378823 3.760906 0.000000 9.049439 2.789887 3.594464 5.013810 7.231267 2.205226 2.873401 2.776244 1.105656 3.516680 3.647070 4.508456 5.835425 6.075537 5.070499 5.589401 7.096339 6.479449 6.894373 7.249798 3.795698 2.591627 3.817521 3.075235 1.792451 0.000000 10.227591 4.253089 4.009493 5.627978 7.825216 2.182297 3.541537 2.753625 1.105750 2.768141 4.222591 5.829935 6.503230 6.632261 6.145767 7.021009 7.748434 7.535176 8.269550 8.468848 4.338226 3.141516 3.760334 2.498703 1.794391 1.784889 0.000000 9.741277 4.605150 2.627978 3.733472 5.590103 2.215091 2.834723 3.506041 2.777797 1.103416 2.727268 5.759628 4.643598 4.507963 6.075517 6.772458 5.645153 7.290217 7.892614 8.094902 3.324218 4.378902 3.804432 3.777203 2.587083 3.812517 3.091222 0.000000 10.046974 5.098849 4.160548 5.125833 7.114286 2.188851 3.486834 2.728927 2.797589 1.105188 4.061098 6.188725 5.770948 6.113729 6.180010 7.423157 6.922342 7.396742 8.474612 8.439000 3.787702 3.763237 3.035624 2.521226 3.180121 3.801766 2.565043 1.784978 0.000000 8.739730 4.616521 3.779292 3.909375 5.754586 2.219862 2.736021 2.811522 3.521687 1.107460 3.240502 5.283434 4.273830 4.962689 5.192650 6.421697 5.382647 6.256511 7.323402 7.227548 2.606537 3.820637 2.585158 3.190252 3.820368 4.388549 3.797892 1.795736 1.785580 0.000000 5.320418 3.575667 4.186138 2.210737 3.371431 4.221307 2.858761 4.670649 5.450971 4.575053 2.962254 2.890165 1.084728 3.308492 3.078714 3.295571 2.249755 3.603127 3.807578 3.920025 2.101321 4.852636 4.244612 5.715695 5.598618 5.658189 6.353599 4.789974 5.605977 4.073975 0.000000 9.034095 5.107986 2.577995 2.187077 2.169203 5.295716 4.283039 6.675191 5.653981 5.220477 2.778582 5.747559 3.300542 1.085818 6.699630 5.798365 3.254153 7.557738 6.782317 7.576760 4.668667 7.035071 6.830245 7.464103 4.960990 6.086072 6.561996 4.492893 6.215238 5.316712 4.297352 0.000000 4.962210 2.994395 5.643253 4.886217 6.693150 3.790877 3.229574 3.055560 4.866453 4.837658 4.563230 2.184535 4.427469 6.265215 1.094906 3.446490 5.686377 2.171958 3.930439 3.422517 2.615853 2.602971 2.661056 4.004339 5.617874 4.646764 5.506578 5.628915 5.452103 4.607222 3.472145 7.007569 0.000000 4.968525 2.919329 5.064178 4.064730 5.017528 5.624506 4.228367 6.043243 6.054597 6.742955 4.302710 2.177896 3.881275 4.758485 3.443232 1.094136 4.499099 3.928989 2.176150 3.423396 4.281075 5.551228 6.162253 7.093914 6.123446 5.600563 7.115609 6.868819 7.707103 6.795310 3.771050 5.353772 4.350152 0.000000 6.068875 5.904414 5.598783 3.302103 2.186076 6.679604 5.292702 7.358418 7.771901 6.722119 4.695191 5.144923 2.229058 3.220166 5.503808 4.836352 1.087375 5.553374 4.910603 5.260263 4.751867 7.594319 6.920814 8.364754 7.633932 8.044445 8.712855 6.600110 7.783525 6.155386 2.767071 4.245894 6.109594 4.963358 0.000000 2.919836 5.031387 7.641124 6.269875 7.466359 6.189177 5.390598 5.467620 7.344318 7.028172 6.441986 3.447970 5.303191 7.471003 2.183315 3.928680 6.183504 1.093761 3.451527 2.179632 4.552870 5.063668 4.825180 6.342888 8.022923 7.108485 8.007145 7.773814 7.683897 6.541986 4.263015 8.403096 2.509102 5.022716 6.171223 0.000000 2.926028 4.990292 7.252472 5.695874 6.066806 7.470496 6.063441 7.563341 8.189163 8.478663 6.291014 3.447074 4.906330 6.309745 3.929480 2.182975 5.172045 3.452411 1.093548 2.179279 5.701485 7.047810 7.373199 8.638908 8.398088 7.766290 9.195735 8.742933 9.441034 8.261087 4.554322 7.127424 5.023926 2.514323 5.102699 4.350945 0.000000 C15H17ClN2OS 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 0 291.6912999999998 AuxInfo=1/0/N:8,9,10,18,19,15,16,17,13,14,20,12,7,11,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,17.2,19.1/rA:37ClSO1NN2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s2s6;s6;s6;s6;s3s4s7;s2;s4;s4s5;s12;s12;s5s13;s15;s16;s1s18s19;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3949756 0.1840562 0.1438753 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= 13203 NPrTT= 65449 LenC2= 11608 LenP2D= 36286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.63D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1623.02283940053 -1622.90196776463 0.120871635901 -1623.30215952083 -0.400191756200 -1623.31129250097 -0.009132980139 -1623.43661347577 -0.125320974805 -1623.44424715078 -0.007633675013 -1623.44540590983 -0.001158759049 -1623.44556751713 -0.000161607293 -1623.44558911048 -0.000021593349 -1623.44573839019 -0.000149279717 -1623.44573767277 0.000000717419 -1623.44573890558 -0.000001232807 -1623.44573904563 -0.000000140049 -1623.44573913808 -0.000000092450 -1623.44573914159 -0.000000003509 -1623.44573914207 -0.000000000485 -1623.44573914208 -0.000000000010 -1623.44573914211 -0.000000000024 -1623.44573914 18 1.617266797309e+03 -7.396891596649e+03 2.366839683442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128489. 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= 31375 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= 1.37D-14 1.00D-09 XBig12= 5.39D+02 9.11D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.51D+02 2.66D+00. 111 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.51D-01 1.27D-01. 111 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.37D-04 3.69D-03. 80 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.47D-07 4.84D-05. 12 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.31D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.30D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 539 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.470 15.102 191.959 -17.747 9.751 149.865 503.865 36.414 341.465 -65.247 28.051 298.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3582.400S Sat Oct 7 08:23:34 2017 -100.71899 -88.11170 -18.77928 -14.08247 -14.00464 -10.04594 -9.98934 -9.96958 -9.96544 -9.96530 -9.95099 -9.94491 -9.94447 -9.94289 -9.94195 -9.94140 -9.93339 -9.89800 -9.89613 -9.88394 -9.19799 -7.71220 -7.02380 -7.01004 -7.00958 -5.73566 -5.73093 -5.72102 -0.99717 -0.94317 -0.83257 -0.82686 -0.79168 -0.77494 -0.72640 -0.71403 -0.69810 -0.68752 -0.64137 -0.62795 -0.62252 -0.59762 -0.58647 -0.55670 -0.55086 -0.52761 -0.50045 -0.48062 -0.47523 -0.44722 -0.43996 -0.43315 -0.42952 -0.42230 -0.41196 -0.41090 -0.40730 -0.39470 -0.38897 -0.38087 -0.37592 -0.37268 -0.36725 -0.34821 -0.34495 -0.34239 -0.33584 -0.32677 -0.32428 -0.31094 -0.30565 -0.30009 -0.28818 -0.28413 -0.26659 -0.26252 -0.24996 -0.24547 -0.22730 -0.22536 -0.21407 -0.10912 -0.07424 -0.07060 -0.03086 -0.02925 -0.00647 0.00201 0.01594 0.05060 0.06731 0.07868 0.08708 0.09345 0.09705 0.10516 0.10774 0.11522 0.11720 0.12418 0.12559 0.13383 0.13467 0.14016 0.14503 0.15585 0.16037 0.16652 0.16750 0.17251 0.17975 0.18476 0.18893 0.20241 0.21222 0.21495 0.22410 0.23212 0.23676 0.24169 0.25657 0.26764 0.27024 0.27209 0.27729 0.28106 0.28668 0.29193 0.29801 0.30780 0.31012 0.31461 0.32208 0.33062 0.33735 0.34182 0.34623 0.35535 0.35777 0.35963 0.36543 0.37733 0.37999 0.38413 0.38880 0.39208 0.39651 0.40194 0.40692 0.41666 0.43011 0.43361 0.44656 0.46250 0.46451 0.46715 0.47579 0.49012 0.50374 0.50619 0.51765 0.52002 0.53505 0.55775 0.56217 0.56962 0.58543 0.59618 0.59777 0.60686 0.61272 0.63826 0.64728 0.66521 0.67362 0.68797 0.69947 0.71551 0.73137 0.74232 0.76766 0.78055 0.78347 0.78872 0.80787 0.82332 0.85327 0.87679 0.89782 0.92400 0.93179 0.93626 0.94598 0.95863 0.97816 0.98080 1.00389 1.01749 1.03648 1.04338 1.07620 1.09665 1.10671 1.10959 1.11528 1.12693 1.16021 1.16964 1.18006 1.19334 1.21119 1.22687 1.25590 1.27596 1.28976 1.30521 1.34177 1.37948 1.39368 1.44750 1.49115 1.70662 5.14651 5.18254 5.28817 5.85943 5.89080 5.89432 7.50422 8.78666 22.25785 22.37598 22.41294 22.46131 22.48953 22.53602 22.53871 22.59730 22.63099 22.63703 22.63729 22.64758 22.65496 22.67432 22.74630 31.44934 31.50491 41.53850 191.76035 217.68643 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 Cl S O N N 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 -0.040289 0.244244 -0.208398 -0.204229 -0.080174 0.296105 -0.629686 -0.704685 -0.714908 -0.715588 0.327074 -0.214685 -0.121453 -0.166895 -0.193181 -0.226100 -0.341549 -0.207714 -0.191942 -0.102533 0.296312 0.230077 0.195978 0.224833 0.270340 0.222954 0.204731 0.251378 0.218311 0.205262 0.269746 0.291522 0.262767 0.265457 0.260664 0.262169 0.264084 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 Cl S O N N C C C C C C C C C C C C C C C -0.040289 0.244244 -0.208398 -0.204229 -0.080174 0.296105 -0.333374 -0.053797 -0.016883 -0.040637 0.327074 -0.214685 0.148293 0.124627 0.069586 0.039357 -0.080885 0.054456 0.072142 -0.102533 0.00000 2.81561522e-01 -1.53403190e+00 -7.59129266e-01 2.78469680e+02 1.51022693e+01 1.91958842e+02 -1.77465550e+01 9.75073013e+00 1.49865188e+02 -7.7855 -4.1926 -0.0020 -0.0018 -0.0015 8.8616 18.9502 24.5213 35.2050 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 18.1312 23.1463 35.0347 47.0600 73.6129 90.5674 109.5285 141.3482 150.5553 161.7058 186.5883 204.4711 216.8415 238.3823 256.3804 265.2407 284.9688 292.7065 310.8201 320.6672 333.5699 345.8505 389.9799 406.0807 410.5360 475.6365 487.4046 510.2602 513.0949 592.0714 618.8585 625.2553 650.5738 697.2680 714.5474 724.1420 731.9997 762.9643 794.7232 819.1843 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