Gaussian 09 GINC-KIMIK2026 CBGUSER 000042375 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 273.0505999999998 0 1 AuxInfo=1/0/N:11,12,13,10,15,17,14,8,18,16,9,7,6,2,1,5,4,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35ClClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s6;s3s4s6;s6;s7;s7;s7;s8;s8;s1s14;s15;s2s16s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5656.inp" -scrdir="/scratch/" chk=000042375.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000042375 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 16 18 7 9 9 6 31 32 8 9 10 11 12 13 14 15 19 20 21 22 23 24 25 26 27 28 29 30 16 33 17 34 18 18 35 1.7291 1.7286 1.431 1.369 1.2254 1.475 1.0196 1.0195 1.5307 1.5361 1.541 1.528 1.5273 1.5279 1.3756 1.3757 1.0968 1.0976 1.0962 1.0962 1.0966 1.0929 1.0961 1.096 1.0949 1.0924 1.0967 1.096 1.395 1.0852 1.3947 1.0838 1.3949 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 31 5 5 5 8 8 9 3 3 3 11 11 12 6 6 14 3 3 4 6 6 6 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 8 8 16 8 8 17 1 1 14 15 15 18 2 2 16 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 31 32 32 8 9 10 9 10 10 11 12 13 12 13 13 14 15 15 4 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 115.6456 110.0167 110.0462 106.3745 109.3501 106.8732 106.9971 110.7287 115.4575 107.0359 108.5588 107.5252 108.5697 110.5987 110.8956 110.586 118.5656 118.5924 122.8419 124.989 110.0263 124.98 111.4104 111.2585 112.3971 106.9419 107.6249 106.9221 111.0057 110.3966 114.5532 107.8039 107.1992 105.526 110.7339 110.7368 111.8883 106.3879 108.4463 108.4527 114.9326 110.2695 110.905 105.6676 107.0819 107.6063 118.5713 122.2816 119.1164 118.5902 123.2707 118.1335 117.8081 122.1961 119.9958 119.9899 119.0461 120.9638 122.1759 117.813 120.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 31 31 31 32 32 32 5 5 9 9 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 6 6 15 15 6 6 14 14 8 8 33 33 8 8 34 34 1 1 14 14 15 15 35 35 3 3 3 3 3 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 9 9 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 4 6 8 9 10 8 9 10 14 15 14 15 14 15 3 4 3 4 3 4 19 20 21 19 20 21 19 20 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 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 16 60.0039 179.687 -60.639 -0.0004 -179.2449 -62.8567 57.0459 171.4299 -179.7491 -59.8465 54.5375 87.5887 -92.5002 -29.9162 149.995 -151.7257 28.1854 -179.7625 0.9929 -60.7502 120.0051 65.8798 -113.3649 173.0022 -67.7622 52.1146 51.0471 170.2827 -69.8405 -72.7236 46.512 166.3889 44.2217 163.7076 -77.3559 -73.5224 45.9635 164.9 163.4146 -77.0995 41.8371 58.7273 -59.0407 179.8382 177.103 59.335 -61.7861 -59.6545 -177.4225 61.4564 73.7874 -166.9277 -47.8349 -45.3989 73.8859 -167.0213 -168.4692 -49.1843 69.9084 179.9153 -2.1223 0.0082 177.9706 -179.9165 0.9667 -0.0094 -179.1262 179.8696 -0.0107 1.8415 -178.0388 0.0129 -179.8064 179.1756 -0.6437 0.0985 -179.8602 179.9734 0.0146 -179.9763 -0.0157 -0.1605 179.8 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 10074 LenP2D= 32020. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.69D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00213 0.00285 0.00294 0.00399 0.00478 0.00743 0.01481 0.01820 0.02147 0.02153 0.02159 0.02178 0.02219 0.02332 0.02413 0.02566 0.02873 0.03302 0.03820 0.04603 0.05229 0.05476 0.05494 0.05541 0.05624 0.05653 0.05702 0.05733 0.05916 0.06564 0.06953 0.07556 0.08285 0.14042 0.14926 0.15104 0.15375 0.15691 0.15834 0.15966 0.15979 0.16000 0.16006 0.16019 0.16020 0.16041 0.16079 0.16088 0.16283 0.16499 0.16665 0.16980 0.17308 0.18504 0.21076 0.22120 0.23069 0.24430 0.24642 0.24997 0.25739 0.26596 0.28466 0.28868 0.29125 0.29918 0.30229 0.31049 0.32524 0.32730 0.33785 0.33963 0.34083 0.34087 0.34105 0.34127 0.34133 0.34159 0.34315 0.34374 0.34467 0.34684 0.34786 0.35138 0.36194 0.37893 0.39239 0.40967 0.42958 0.44217 0.44439 0.45892 0.46478 0.47186 0.48246 0.49731 0.59655 0.90431 RFO step: Lambda=-5.18224536D-08. 1 2 0.00125988 0.00000059 0.00000034 0.00000003 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 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 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 3.43321 3.42546 2.91392 2.61127 2.37188 2.78425 1.94362 1.93737 2.93983 2.96944 2.93123 2.91111 2.90508 2.91110 2.67803 2.67280 2.07823 2.09040 2.08569 2.08712 2.08885 2.08052 2.08608 2.08545 2.08747 2.08058 2.08873 2.08710 2.65927 2.06633 2.66606 2.06612 2.66587 2.66369 2.06749 2.12100 1.95538 1.96734 1.94016 1.92488 1.90186 1.90156 1.88235 1.90866 1.94463 1.89884 1.77755 1.90230 1.95051 1.97246 1.95091 2.11130 2.09495 2.07623 2.18442 1.96107 2.13767 1.93982 1.93324 1.90038 1.88615 1.90206 1.90162 1.92988 1.90583 1.94090 1.88564 1.90520 1.89524 1.93548 1.93289 1.91474 1.89427 1.89139 1.89406 1.94385 1.90334 1.93182 1.89563 1.90284 1.88509 2.09838 2.10265 2.08214 2.10654 2.05974 2.11679 2.06445 2.11434 2.10440 2.09491 2.10689 2.08139 2.12062 2.07668 2.08588 1.10081 -3.12067 -1.05703 -0.03889 3.09394 -1.43990 0.62317 2.74822 2.63931 -1.58080 0.54424 2.99245 -0.18996 0.91744 -2.26497 -1.19996 1.90082 2.78659 -0.36349 -1.40696 1.72614 0.68789 -2.46219 3.10903 -1.07711 1.01366 1.00397 3.10102 -1.09140 -1.07529 1.02177 3.11254 0.96135 3.03386 -1.15823 -0.98769 1.08481 -3.10728 3.07677 -1.13392 0.95718 1.07449 -1.02966 -3.12002 3.09883 0.99467 -1.09569 -0.95404 -3.05820 1.13463 1.17571 -3.01567 -0.94422 -0.93774 1.15407 -3.05767 3.12694 -1.06444 1.00700 3.10729 -0.03733 0.00608 -3.13853 -3.10657 0.01900 -0.00497 3.12059 3.13763 -0.00277 -0.00098 -3.14138 0.00051 3.14065 -3.12452 0.01561 0.00023 3.14107 3.14059 -0.00175 -3.13945 0.00287 0.00358 -3.13728 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00004 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 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00005 -0.00007 -0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00014 0.00014 0.00014 0.00018 0.00020 0.00018 0.00020 0.00022 0.00020 0.00020 0.00022 0.00020 0.00012 -0.00002 0.00005 -0.00009 -0.00010 -0.00024 -0.00004 -0.00018 -0.00005 0.00000 0.00008 0.00013 -0.00001 0.00002 0.00013 0.00017 0.00001 0.00000 -0.00004 -0.00005 0.00005 0.00006 0.00001 0.00003 0.00001 0.00000 0.00009 -0.00007 0.00003 0.00000 -0.00004 -0.00003 -0.00005 0.00021 0.00000 -0.00002 0.00000 -0.00004 0.00010 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00010 0.00013 -0.00005 0.00027 -0.00008 -0.00009 0.00015 0.00004 -0.00028 -0.00009 -0.00004 0.00000 0.00007 0.00005 -0.00001 0.00002 0.00006 -0.00009 0.00003 0.00005 -0.00008 -0.00005 -0.00012 0.00000 0.00005 0.00007 0.00005 0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00003 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00006 -0.00009 0.00003 0.00003 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00017 0.00019 0.00016 0.00005 -0.00001 0.00041 0.00070 0.00025 0.00030 0.00058 0.00013 -0.00016 -0.00037 -0.00030 -0.00052 -0.00007 -0.00029 -0.00046 -0.00051 -0.00010 -0.00015 -0.00012 -0.00017 0.00009 0.00004 0.00003 -0.00021 -0.00026 -0.00027 -0.00024 -0.00029 -0.00030 0.00012 0.00015 0.00009 0.00018 0.00021 0.00015 0.00009 0.00012 0.00006 0.00021 0.00019 0.00017 0.00012 0.00010 0.00008 0.00024 0.00022 0.00020 0.00052 0.00047 0.00050 0.00059 0.00055 0.00058 0.00046 0.00042 0.00044 -0.00015 0.00010 0.00006 0.00031 0.00007 0.00023 -0.00014 0.00001 0.00006 0.00004 -0.00019 -0.00021 0.00012 0.00005 -0.00004 -0.00011 -0.00002 -0.00008 0.00000 -0.00006 -0.00007 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00008 -0.00010 0.00005 0.00002 -0.00003 -0.00002 0.00000 0.00014 -0.00007 -0.00002 0.00001 -0.00005 0.00010 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 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0.00024 0.00022 0.00038 0.00036 0.00035 0.00069 0.00067 0.00068 0.00079 0.00077 0.00077 0.00066 0.00064 0.00064 -0.00004 0.00008 0.00011 0.00022 -0.00003 -0.00002 -0.00018 -0.00017 0.00001 0.00004 -0.00010 -0.00007 0.00010 0.00007 0.00009 0.00006 -0.00001 -0.00009 -0.00004 -0.00012 -0.00003 0.00005 0.00001 0.00008 3.43321 3.42546 2.91401 2.61118 2.37194 2.78427 1.94359 1.93736 2.93983 2.96958 2.93117 2.91109 2.90509 2.91105 2.67812 2.67280 2.07823 2.09040 2.08570 2.08712 2.08885 2.08053 2.08609 2.08544 2.08747 2.08058 2.08874 2.08710 2.65927 2.06633 2.66610 2.06610 2.66589 2.66370 2.06749 2.12096 1.95539 1.96746 1.94013 1.92525 1.90175 1.90152 1.88215 1.90869 1.94457 1.89873 1.77752 1.90231 1.95058 1.97252 1.95090 2.11113 2.09518 2.07617 2.18447 1.96112 2.13756 1.93977 1.93317 1.90040 1.88616 1.90210 1.90167 1.92990 1.90589 1.94089 1.88563 1.90519 1.89517 1.93547 1.93292 1.91476 1.89427 1.89136 1.89405 1.94389 1.90329 1.93181 1.89562 1.90284 1.88512 2.09844 2.10257 2.08217 2.10655 2.05975 2.11677 2.06447 2.11433 2.10438 2.09494 2.10685 2.08139 2.12063 2.07669 2.08586 1.10110 -3.12035 -1.05674 -0.03907 3.09347 -1.44062 0.62237 2.74725 2.63853 -1.58167 0.54321 2.99356 -0.18901 0.91859 -2.26398 -1.19864 1.90198 2.78502 -0.36535 -1.40826 1.72456 0.68648 -2.46389 3.10912 -1.07709 1.01372 1.00360 3.10058 -1.09180 -1.07539 1.02159 3.11240 0.96146 3.03400 -1.15813 -0.98753 1.08501 -3.10712 3.07684 -1.13380 0.95725 1.07486 -1.02931 -3.11969 3.09909 0.99491 -1.09546 -0.95366 -3.05783 1.13498 1.17640 -3.01500 -0.94355 -0.93695 1.15484 -3.05690 3.12759 -1.06381 1.00764 3.10725 -0.03725 0.00619 -3.13831 -3.10659 0.01898 -0.00516 3.12042 3.13763 -0.00273 -0.00108 -3.14145 0.00062 3.14072 -3.12443 0.01567 0.00021 3.14098 3.14055 -0.00187 -3.13948 0.00292 0.00359 -3.13720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.004471 0.001260 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230188e-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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 16 18 7 9 9 6 31 32 8 9 10 11 12 13 14 15 19 20 21 22 23 24 25 26 27 28 29 30 16 33 17 34 18 18 35 1.8168 1.8127 1.542 1.3818 1.2551 1.4734 1.0285 1.0252 1.5557 1.5714 1.5511 1.5405 1.5373 1.5405 1.4172 1.4144 1.0998 1.1062 1.1037 1.1045 1.1054 1.101 1.1039 1.1036 1.1046 1.101 1.1053 1.1044 1.4072 1.0935 1.4108 1.0933 1.4107 1.4096 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 31 5 5 5 8 8 9 3 3 3 11 11 12 6 6 14 3 3 4 6 6 6 19 19 20 7 7 7 22 22 23 7 7 7 25 25 26 7 7 7 28 28 29 8 8 16 8 8 17 1 1 14 15 15 18 2 2 16 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 31 32 32 8 9 10 9 10 10 11 12 13 12 13 13 14 15 15 4 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 33 33 17 34 34 14 18 18 18 35 35 16 17 17 121.5246 112.0349 112.7202 111.1629 110.2874 108.9686 108.9512 107.8505 109.3582 111.4188 108.7953 101.846 108.994 111.7557 113.0137 111.779 120.9683 120.0317 118.9595 125.158 112.3608 122.4793 111.1433 110.7667 108.884 108.0686 108.9799 108.9545 110.5737 109.1963 111.2052 108.0393 109.1598 108.5891 110.8946 110.7463 109.7064 108.5334 108.3688 108.5219 111.3746 109.0531 110.6851 108.6115 109.0246 108.0076 120.2285 120.4732 119.298 120.6961 118.0144 121.283 118.2841 121.1428 120.5731 120.0294 120.7157 119.2548 121.5026 118.985 119.5123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 31 31 31 32 32 32 5 5 9 9 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 6 6 15 15 6 6 14 14 8 8 33 33 8 8 34 34 1 1 14 14 15 15 35 3 3 3 3 3 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 9 9 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 13 4 6 8 9 10 8 9 10 14 15 14 15 14 15 3 4 3 4 3 4 19 20 21 19 20 21 19 20 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 16 33 16 33 17 34 17 34 1 18 1 18 18 35 18 35 2 17 2 17 2 16 2 63.0716 -178.8011 -60.5634 -2.2285 177.2697 -82.5003 35.705 157.4612 151.2215 -90.5732 31.1829 171.4547 -10.8839 52.5653 -129.7733 -68.7525 108.9089 159.6597 -20.8266 -80.613 98.9006 39.4135 -141.0729 178.1342 -61.7137 58.0787 57.523 177.6751 -62.5324 -61.6093 58.5428 178.3353 55.0814 173.8271 -66.3617 -56.5907 62.155 -178.0338 176.2857 -64.9685 54.8426 61.5638 -58.9954 -178.7642 177.5497 56.9905 -62.7782 -54.6625 -175.2218 65.0095 67.3632 -172.7851 -54.0999 -53.7286 66.1232 -175.1917 179.1602 -60.9881 57.6971 178.0345 -2.1387 0.3485 -179.8247 -177.9931 1.0885 -0.2849 178.7968 179.7728 -0.1588 -0.056 -179.9876 0.0294 179.9457 -179.0219 0.8944 0.0129 179.97 179.9426 -0.1003 -179.8771 0.1647 0.2054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.0505999999998 AuxInfo=1/0/N:11,12,13,10,15,17,14,8,18,16,9,7,6,2,1,5,4,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35ClClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s6;s3s4s6;s6;s7;s7;s7;s8;s8;s1s14;s15;s2s16s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.236759 0.000000 5.160206 6.586746 0.000000 5.692064 7.586796 2.302072 0.000000 5.736632 6.646498 3.632811 2.697760 0.000000 5.173742 6.008714 2.382012 2.453444 1.475012 0.000000 5.716534 7.555965 1.430952 2.706125 4.788577 3.713758 0.000000 3.958681 4.478133 2.896558 3.496528 2.452532 1.530703 4.230534 0.000000 5.204302 6.719557 1.368981 1.225385 2.418791 1.536098 2.370108 2.523314 0.000000 6.455263 6.802370 2.882750 3.404253 2.424747 1.541041 4.183248 2.597257 2.474155 0.000000 7.096977 8.922928 2.402961 2.776201 5.069050 4.238430 1.527997 5.171679 2.851814 4.422904 0.000000 6.116327 7.680771 2.386731 4.203526 6.014603 4.748510 1.527301 4.991703 3.661418 4.972617 2.511874 0.000000 5.036672 7.440395 2.403071 2.787909 5.081998 4.253473 1.527932 4.540455 2.858023 5.146127 2.516893 2.511629 0.000000 2.680742 4.026555 3.068506 3.568102 3.228392 2.499835 4.104685 1.375640 2.824811 3.805828 5.268086 4.851923 3.970655 0.000000 4.518049 3.986551 3.935847 4.780579 3.273080 2.500202 5.316385 1.375665 3.741190 2.926280 6.251262 5.840564 5.781394 2.416079 0.000000 1.729120 2.739005 4.219020 4.929796 4.454570 3.781706 5.147413 2.381994 4.188749 4.937862 6.454607 5.621462 4.896322 1.394985 2.789709 0.000000 4.027191 2.680305 4.886178 5.867227 4.486939 3.781843 6.157173 2.382015 4.854042 4.296505 7.279155 6.493969 6.452306 2.789983 1.394715 2.416160 0.000000 2.739692 1.728650 5.002766 5.928541 4.969628 4.280954 6.084789 2.750252 5.033388 5.135034 7.367209 6.396363 6.074952 2.416068 2.415734 1.394909 1.394876 0.000000 6.445705 6.616428 2.696280 3.927587 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4.945154 6.594702 6.178708 7.311480 5.637205 7.034978 6.236550 1.694188 0.000000 2.876714 4.983053 2.360828 3.861648 4.212218 2.800008 3.387271 2.185330 2.822852 3.138063 4.747290 3.561793 3.622988 1.093455 3.436455 2.163768 3.914236 3.431597 2.558739 3.996375 3.744219 4.997670 5.552364 5.061386 2.952593 3.881305 4.552098 4.037847 4.571151 2.996462 4.589071 4.885906 0.000000 5.719651 4.971765 4.981431 4.322298 2.347975 2.733368 6.344323 2.156051 3.954775 3.701645 7.045449 7.245833 6.436751 3.419914 1.093341 3.903559 2.188091 3.441835 4.375305 4.480674 3.441532 7.204367 8.079135 6.681389 7.029564 7.397419 8.258646 6.051735 7.530301 6.146123 2.604731 3.178736 4.328221 0.000000 4.983885 2.892317 6.516938 6.198707 4.814416 4.755139 7.744836 3.449179 5.782291 5.595880 8.769521 8.431386 7.511591 3.914920 2.182704 3.424497 1.094068 2.165906 5.901513 6.579963 5.253985 9.074175 9.706409 8.526493 7.913275 8.742462 9.392227 7.239600 8.528992 6.884729 4.964375 5.687254 5.008208 2.537428 0.000000 0.5151953 0.2027706 0.1631728 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 55705 LenC2= 9984 LenP2D= 31539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1629.30766302314 -1629.23003605777 0.077626965367 -1629.63191868485 -0.401882627086 -1629.65383315440 -0.021914469544 -1629.76537910272 -0.111545948321 -1629.77716440492 -0.011785302200 -1629.78162630018 -0.004461895258 -1629.78197404785 -0.000347747669 -1629.78199927702 -0.000025229177 -1629.78190517230 0.000094104727 -1629.78190525608 -0.000000083785 -1629.78190559734 -0.000000341257 -1629.78190588456 -0.000000287225 -1629.78190596014 -0.000000075576 -1629.78190596362 -0.000000003487 -1629.78190596394 -0.000000000312 -1629.78190596395 -0.000000000017 -1629.78190596400 -0.000000000042 -1629.78190596 18 1.625062705415e+03 -7.123833789115e+03 2.227549823707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09910203e+00 -2.08693289e-01 7.29519308e-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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007608520 0.034677845 -0.018812991 0.034689041 0.020504811 0.004020249 0.021625010 -0.015366241 0.011952625 -0.017842441 -0.006328269 -0.034320231 0.011155747 -0.006975800 -0.002044791 -0.007170368 -0.012179311 -0.009535977 -0.033112597 0.026553396 -0.009483569 -0.045398497 -0.025287517 0.001759715 0.026003408 -0.003642651 0.030031377 0.001996361 0.002831849 0.010988389 -0.018767365 -0.000304234 0.001426435 0.008159702 -0.003456549 0.006249579 -0.001174701 0.016321922 -0.008821519 0.009876065 0.012590610 -0.008319687 0.022628301 -0.004369550 0.012022168 -0.005968087 -0.015276641 0.005709807 0.002182044 -0.009331706 0.006519875 -0.012531026 -0.010730026 0.001227294 -0.000315481 0.003676102 0.002743704 -0.004880866 -0.001468239 -0.003223588 0.004306037 -0.002760594 -0.004068799 -0.000324774 -0.003090419 0.006459548 -0.003228514 0.004731010 0.004311140 0.004135185 -0.001043822 -0.004693465 0.005230089 0.003637370 -0.000905532 -0.002649732 -0.004035986 0.004473131 -0.003955317 0.002188782 -0.002631159 -0.001717748 -0.006468444 -0.001265277 -0.002428529 0.005629393 0.002956740 0.005975819 0.004012543 0.002639478 0.006165973 0.003283600 -0.008914996 -0.007193165 -0.008144941 0.000555685 -0.004566382 0.002749641 -0.002195310 -0.004331949 -0.004468577 0.001229112 0.005820239 0.001340642 0.001960842 0.045398497 0.012274197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1629.81656165127 -1629.81669050732 -0.000128856043 -1629.81668821038 0.000002296937 -1629.81679501515 -0.000106804769 -1629.81679444275 0.000000572396 -1629.81679532077 -0.000000878014 -1629.81679562951 -0.000000308739 -1629.81679565719 -0.000000027689 -1629.81679565782 -0.000000000626 -1629.81679565805 -0.000000000235 -1629.81679565802 0.000000000031 -1629.81679565800 0.000000000019 -1629.81679566 12 1.623693539527e+03 -7.036129482859e+03 2.184801053187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97478 1.00994 1.09096 0.92363 1.80354 1.78441 1.79945 0.22714 0.22884 0.22795 0.93481 0.68890 0.87724 0.95732 0.61977 0.91357 0.74384 1.22401 0.97474 1.01006 1.09152 0.92085 1.78525 1.79947 1.80267 0.22870 0.22747 0.22764 0.70065 0.88272 0.91889 0.62438 0.88338 0.96817 1.13241 0.85925 0.94605 0.92311 1.15106 1.07205 1.18932 0.38621 0.27020 0.37657 1.13252 0.85916 0.97278 0.86077 1.13164 1.19968 1.05016 0.38638 0.42190 0.23683 1.15931 0.83108 0.82979 0.80452 1.18731 0.94039 0.95132 0.51686 0.22043 0.18377 1.17440 0.81383 0.72412 0.61543 0.86316 0.81340 0.87090 0.09205 0.00787 0.02286 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0.50779 0.25036 0.50914 0.27068 0.50815 0.27657 0.50708 0.22633 0.50933 0.26224 0.50924 0.26187 0.50824 0.28199 0.50699 0.22681 0.50819 0.27668 0.50886 0.26183 0.49394 0.20694 0.50060 0.21387 0.50816 0.20029 0.50684 0.18825 0.51099 0.23267 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 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030104 -0.014398 -0.306230 -0.251818 -0.624772 0.001978 0.328818 0.426328 0.239135 -0.725934 -0.706361 -0.700950 -0.705835 -0.345953 -0.409100 -0.075523 -0.195588 -0.127851 0.252181 0.212935 0.241846 0.220174 0.215275 0.266587 0.228429 0.228887 0.209766 0.266205 0.215125 0.229304 0.299112 0.285528 0.291545 0.304911 0.256348 0.00000 -1.65283650e+00 -4.85055925e-01 3.43675181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2011 -1.2329 0.8735 4.4646 -121.2197 -115.3841 -124.1268 -9.3051 -6.7047 -1.1942 -0.9762 4.8594 -3.8833 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AuxInfo=1/0/N:11,12,13,10,15,17,14,8,18,16,9,7,6,2,1,5,4,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35ClClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s6;s3s4s6;s6;s7;s7;s7;s8;s8;s1s14;s15;s2s16s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000042375 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.0505999999998 0 1 AuxInfo=1/0/N:11,12,13,10,15,17,14,8,18,16,9,7,6,2,1,5,4,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35ClClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s6;s3s4s6;s6;s7;s7;s7;s8;s8;s1s14;s15;s2s16s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16617.inp" -scrdir="/scratch/" chk=000042375-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 000042375 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000165 0.000052 0.050516 0.019346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.317824e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.8180683502 230 524 230 76 76 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 35 35 35 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 0 273.0505999999998 AuxInfo=1/0/N:11,12,13,10,15,17,14,8,18,16,9,7,6,2,1,5,4,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35ClClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s6;s3s4s6;s6;s7;s7;s7;s8;s8;s1s14;s15;s2s16s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.297510 0.000000 5.125764 7.117041 0.000000 6.345951 7.473891 2.341428 0.000000 6.568559 6.845685 3.680937 2.779646 0.000000 5.354889 6.205712 2.455758 2.482497 1.473360 0.000000 5.750358 8.067089 1.541982 2.925416 5.009554 3.926383 0.000000 4.106879 4.650715 3.135873 3.348083 2.486049 1.555691 4.513110 0.000000 5.528369 6.887051 1.381827 1.255147 2.478925 1.571362 2.552517 2.527457 0.000000 5.721702 6.855458 2.821557 3.673078 2.461959 1.551141 4.316895 2.534949 2.579809 0.000000 7.259838 9.413182 2.506291 3.083002 5.296454 4.530955 1.540496 5.484401 3.095230 4.847975 0.000000 5.598144 8.357530 2.390451 4.364640 6.061576 4.793359 1.537304 5.218640 3.721768 4.781429 2.547938 0.000000 5.440053 7.625255 2.509393 3.077258 5.477682 4.484364 1.540487 4.697384 3.077787 5.262547 2.569392 2.548281 0.000000 2.775576 4.129063 3.046775 3.956466 3.811029 2.587926 4.209756 1.417152 3.026245 3.188123 5.478778 4.596171 4.273152 0.000000 4.626942 4.104101 4.501835 4.231871 2.789818 2.573543 5.837697 1.414386 3.690032 3.538118 6.744514 6.611230 5.855433 2.439228 0.000000 1.816775 2.819286 4.364648 5.157488 4.928883 3.880953 5.352816 2.448799 4.359927 4.458701 6.717964 5.604201 5.155415 1.407224 2.810546 0.000000 4.124006 2.783697 5.484285 5.377312 4.197086 3.877900 6.712105 2.455236 4.849684 4.720331 7.788342 7.350001 6.530292 2.820894 1.410818 2.436415 0.000000 2.818117 1.812679 5.431952 5.771012 5.091727 4.393427 6.509374 2.838253 5.124210 5.100445 7.779854 6.920956 6.229798 2.447426 2.442885 1.410718 1.409565 0.000000 5.098681 6.687454 2.561138 4.079906 3.426091 2.201390 3.969809 2.767379 2.850241 1.099753 4.721616 4.108367 4.976555 2.894837 3.955740 4.125880 4.932443 5.006131 0.000000 6.709044 7.946902 3.035847 3.751110 2.740619 2.201471 4.357744 3.507800 2.822548 1.106195 4.540610 4.854461 5.496505 4.187509 4.481123 5.510038 5.741142 6.177670 1.785429 0.000000 5.978827 6.695036 3.880155 4.543901 2.681514 2.175401 5.395349 2.776105 3.527843 1.103697 5.946815 5.802380 6.268809 3.551922 3.401587 4.614740 4.505217 5.021337 1.793641 1.798599 0.000000 7.658019 9.825594 2.711963 3.557474 5.286350 4.547635 2.188321 5.678393 3.348144 4.531441 1.104457 2.779223 3.522918 5.752824 6.965112 7.067938 8.088963 8.136872 4.408344 4.024637 5.605281 0.000000 7.859132 10.178294 3.466166 4.022029 6.378210 5.607659 2.171351 6.475922 4.138557 5.916270 1.105371 2.802756 2.851079 6.346715 7.739032 7.505426 8.717703 8.617520 5.710219 5.601634 7.018405 1.788234 0.000000 7.608372 9.434287 2.813308 2.456657 4.853229 4.358183 2.193669 5.387631 2.883998 4.928958 1.100962 3.509158 2.800797 5.611229 6.511600 6.859233 7.617603 7.771882 5.033244 4.601007 5.986687 1.797251 1.791607 0.000000 4.614344 7.537576 2.628758 4.723870 6.189993 4.805801 2.189159 4.906515 3.945911 4.807278 3.509864 1.103908 2.768805 4.025801 6.264646 4.847795 6.823689 6.221611 3.999530 5.111548 5.729532 3.788105 3.818579 4.356988 0.000000 6.095959 8.811518 2.603273 4.713936 6.052514 4.807031 2.187031 5.417549 3.934492 4.457035 2.783773 1.103573 3.507535 4.912670 6.831798 6.011333 7.662183 7.312821 3.738568 4.374828 5.448054 2.558108 3.143083 3.792437 1.791910 0.000000 6.309837 9.181419 3.384328 5.097992 7.043915 5.828548 2.174577 6.246433 4.639925 5.862641 2.814529 1.104643 2.833377 5.581201 7.619430 6.498290 8.316504 7.827823 5.203296 5.868695 6.894942 3.149539 2.616814 3.826028 1.790924 1.792376 0.000000 5.904456 7.660954 2.828007 2.460634 5.066623 4.326330 2.195816 4.599592 2.879837 5.354100 2.795274 3.510981 1.100997 4.454956 5.600708 5.349358 6.339167 6.231532 5.288921 5.562699 6.324210 3.801575 3.174364 2.575333 3.788180 4.356405 3.836210 0.000000 6.116685 8.460613 3.466275 4.026605 6.540950 5.569088 2.169446 5.790028 4.128128 6.273918 2.858420 2.791424 1.105311 5.282308 6.939365 6.067037 7.556420 7.172315 5.926923 6.435538 7.303220 3.865442 2.696363 3.198593 3.100454 3.817179 2.625550 1.791837 0.000000 4.409211 6.690111 2.709919 3.533678 5.574467 4.454362 2.189720 4.304580 3.307087 5.247285 3.523240 2.789990 1.104447 3.616663 5.416816 4.291585 5.891581 5.409141 4.853715 5.688659 6.160668 4.356045 3.865495 3.799759 2.553570 3.784413 3.192527 1.795763 1.787818 0.000000 6.856569 7.036197 3.895055 2.357423 1.028519 2.089424 5.021311 2.903183 2.536381 3.350913 5.218776 6.256173 5.264883 4.174813 3.085155 5.226926 4.413254 5.332052 4.225161 3.561860 3.688230 5.375299 6.244148 4.599626 6.436075 6.388095 7.156751 4.666357 6.291726 5.433423 0.000000 7.385178 7.764304 4.049010 3.246438 1.025214 2.094915 5.338198 3.353269 2.965732 2.510831 5.389363 6.343253 6.015472 4.613926 3.705334 5.795647 5.108754 6.007929 3.579857 2.395420 2.672641 5.193711 6.476512 4.945154 6.594702 6.178708 7.311480 5.637205 7.034979 6.236550 1.694188 0.000000 2.876713 4.983053 2.360828 3.861649 4.212219 2.800008 3.387270 2.185331 2.822853 3.138063 4.747290 3.561792 3.622988 1.093455 3.436456 2.163768 3.914236 3.431597 2.558739 3.996375 3.744219 4.997670 5.552364 5.061387 2.952592 3.881305 4.552097 4.037847 4.571151 2.996462 4.589071 4.885906 0.000000 5.719651 4.971765 4.981431 4.322299 2.347976 2.733368 6.344323 2.156051 3.954776 3.701645 7.045449 7.245833 6.436751 3.419914 1.093341 3.903559 2.188091 3.441834 4.375305 4.480675 3.441531 7.204367 8.079135 6.681389 7.029564 7.397419 8.258646 6.051736 7.530302 6.146124 2.604731 3.178737 4.328222 0.000000 4.983885 2.892317 6.516939 6.198707 4.814416 4.755140 7.744836 3.449179 5.782292 5.595880 8.769521 8.431387 7.511592 3.914920 2.182704 3.424497 1.094068 2.165906 5.901513 6.579963 5.253984 9.074175 9.706409 8.526494 7.913275 8.742463 9.392228 7.239601 8.528993 6.884730 4.964375 5.687254 5.008209 2.537428 0.000000 C13H17Cl2NO2 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 0 273.0505999999998 AuxInfo=1/0/N:11,12,13,10,15,17,14,8,18,16,9,7,6,2,1,5,4,3/E:(1,2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.1/rA:35ClClOO1NCCC3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s6;s3s4s6;s6;s7;s7;s7;s8;s8;s1s14;s15;s2s16s17;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s5;s5;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5151953 0.2027706 0.1631728 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= 11325 NPrTT= 55705 LenC2= 9984 LenP2D= 31539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.51D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1629.37051950571 -1628.92598488403 0.444534621676 -1629.47629338025 -0.550308496218 -1629.68330157411 -0.207008193863 -1629.76331955017 -0.080017976057 -1629.80294597726 -0.039626427091 -1629.81436734691 -0.011421369651 -1629.81627442303 -0.001907076120 -1629.81641544959 -0.000141026562 -1629.81641980559 -0.000004355996 -1629.81674891176 -0.000329106170 -1629.81674766514 0.000001246621 -1629.81674962041 -0.000001955269 -1629.81674960964 0.000000010762 -1629.81674969488 -0.000000085232 -1629.81674970474 -0.000000009860 -1629.81674970512 -0.000000000384 -1629.81674970521 -0.000000000093 -1629.81674970518 0.000000000036 -1629.81674971 19 1.623693770836e+03 -7.036129855087e+03 2.184801266196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036384. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 3.00D+02 8.19D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 6.36D+01 2.23D+00. 105 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 4.39D-01 1.09D-01. 105 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 5.45D-04 2.46D-03. 69 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 7.68D-08 3.10D-05. 6 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 7.95D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 1.55D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 497 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.134 7.040 187.382 11.049 -8.642 117.722 338.210 22.650 348.230 20.961 -38.359 207.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2855.200S 2017-05-15T01:03:00.000+02:00 -100.70861 -100.70789 -18.81086 -18.76721 -13.98545 -10.03306 -9.98513 -9.97783 -9.97668 -9.97244 -9.93148 -9.92630 -9.92367 -9.91407 -9.90086 -9.89912 -9.89585 -9.89396 -9.18755 -9.18683 -7.01358 -7.01289 -6.99955 -6.99899 -6.99882 -6.99822 -1.01052 -0.93643 -0.83593 -0.82511 -0.77774 -0.76417 -0.75007 -0.70177 -0.67744 -0.66002 -0.63669 -0.63518 -0.60378 -0.57361 -0.55665 -0.52675 -0.48170 -0.46785 -0.46079 -0.44807 -0.43004 -0.42182 -0.42037 -0.41195 -0.40351 -0.40065 -0.39108 -0.38840 -0.37453 -0.36962 -0.36178 -0.35492 -0.35283 -0.34532 -0.34176 -0.33235 -0.32593 -0.32420 -0.31645 -0.31290 -0.29839 -0.29585 -0.28771 -0.28170 -0.26470 -0.26241 -0.23663 -0.23046 -0.21852 -0.19862 -0.06249 -0.05571 -0.04295 -0.04102 0.01549 0.03180 0.05869 0.06981 0.08194 0.10143 0.10433 0.10881 0.11237 0.11487 0.11661 0.12291 0.13364 0.14676 0.15166 0.15346 0.15831 0.16162 0.16561 0.16795 0.17988 0.18338 0.18866 0.19270 0.19735 0.20291 0.21626 0.22461 0.22884 0.23900 0.24745 0.25956 0.26577 0.27411 0.27496 0.27902 0.28354 0.29577 0.29998 0.30470 0.31912 0.33247 0.34077 0.34741 0.35177 0.36100 0.36356 0.36677 0.36850 0.37790 0.38435 0.38880 0.39065 0.40259 0.40717 0.41484 0.42964 0.44397 0.45277 0.45861 0.47785 0.49175 0.49853 0.50536 0.50867 0.51966 0.52638 0.54382 0.55093 0.56615 0.59210 0.60116 0.61016 0.62453 0.63673 0.65074 0.67401 0.68046 0.71241 0.71557 0.73630 0.76011 0.76317 0.79583 0.82279 0.82815 0.83842 0.85050 0.86604 0.89045 0.90883 0.92211 0.93783 0.94376 0.95431 0.96242 0.97841 0.98656 1.00102 1.02933 1.03753 1.04746 1.08223 1.09242 1.10833 1.11887 1.12819 1.13571 1.14406 1.14860 1.16633 1.18985 1.19946 1.22634 1.23312 1.24848 1.26490 1.28418 1.36051 1.37374 1.48117 1.53661 1.70781 1.78416 5.85422 5.85705 5.89015 5.89741 5.91911 5.95533 8.74968 8.90675 22.27171 22.45224 22.47531 22.54015 22.56978 22.60060 22.62005 22.62326 22.63378 22.65286 22.67956 22.69981 22.78322 31.50853 41.53667 41.55678 217.64549 217.81981 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 Cl Cl O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.030075 -0.014382 -0.306130 -0.251722 -0.624691 0.001800 0.328846 0.426535 0.238838 -0.725912 -0.706421 -0.700986 -0.705740 -0.345752 -0.409224 -0.075614 -0.195577 -0.127849 0.252166 0.212930 0.241838 0.220200 0.215287 0.266634 0.228454 0.228888 0.209774 0.266153 0.215129 0.229273 0.299107 0.285529 0.291437 0.304926 0.256334 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 Cl Cl O O N C C C C C C C C C C C C C -0.030075 -0.014382 -0.306130 -0.251722 -0.040056 0.001800 0.328846 0.426535 0.238838 -0.018979 -0.004301 -0.033871 0.004815 -0.054315 -0.104298 -0.075614 0.060757 -0.127849 0.00000 1.67698374e+00 2.58568228e-01 4.53664853e-01 2.13134311e+02 7.03965813e+00 1.87381796e+02 1.10487809e+01 -8.64224259e+00 1.17722079e+02 -14.6636 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