Gaussian 09 GINC-KIMIK2021 CBGUSER 000035570 EM64L-G09RevD.01 5-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 324.50629999999984 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,19,17,18,20,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,16.2,17.2,18.2/rA:38ClClClOON2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9;s5s10;s11;s12;s4s6s8;s5s6s7;s7s8;s1s2s3s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3100.inp" -scrdir="/scratch/" chk=000035570.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 000035570 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 20 20 20 13 17 14 18 17 18 18 19 17 19 11 13 21 22 12 14 23 24 15 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 20 1.8105 1.8084 1.8096 1.4209 1.3708 1.4203 1.3753 1.3449 1.3427 1.3429 1.3428 1.3448 1.3428 1.5261 1.5221 1.0974 1.0972 1.5261 1.5221 1.0973 1.0971 1.5203 1.0961 1.0963 1.5202 1.0961 1.0962 1.0974 1.0973 1.0974 1.0973 1.0947 1.0947 1.0945 1.0948 1.0947 1.0945 1.4911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 14 17 18 17 11 11 11 13 13 21 12 12 12 14 14 23 9 9 9 15 15 25 10 10 10 16 16 27 4 4 4 9 9 29 5 5 5 10 10 31 11 11 11 33 33 34 12 12 12 36 36 37 4 4 6 5 5 6 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 17 18 18 19 19 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 8 8 6 7 7 8 20 20 2 3 19 3 19 19 116.8162 116.5668 113.5458 113.3682 113.5498 111.6699 110.224 110.2771 109.2299 109.4412 105.8247 111.6686 110.2299 110.2794 109.23 109.4331 105.8258 111.4977 109.8593 109.897 109.2389 109.0344 107.2104 111.4975 109.8608 109.8925 109.2394 109.034 107.2137 108.8446 110.0402 109.8762 109.275 109.4416 109.3464 108.8523 110.0759 109.9028 109.2304 109.3999 109.3619 111.0142 110.9863 110.2594 108.3126 108.0733 108.0889 111.0144 110.9858 110.2636 108.309 108.0754 108.0865 116.8486 116.8743 126.277 116.6716 116.6966 126.6318 126.6275 116.6789 116.6936 105.5707 107.8859 110.8239 105.7955 115.7247 110.6035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 18 18 18 14 14 18 18 17 17 19 19 18 18 19 19 17 17 13 13 13 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 14 14 14 23 23 23 24 24 24 12 12 12 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 7 7 7 8 8 8 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 19 13 13 13 17 17 14 14 14 18 18 17 17 18 18 18 18 19 19 17 17 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 9 29 30 6 8 10 31 32 6 7 4 8 5 7 5 6 8 20 4 6 7 20 15 25 26 15 25 26 15 25 26 4 29 30 4 29 30 4 29 30 16 27 28 16 27 28 16 27 28 5 31 32 5 31 32 5 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 3 1 2 3 -179.1767 -59.4559 60.9976 -179.8891 -0.0009 -179.1895 -59.4973 61.015 179.8985 0.0049 179.8949 0.0187 -179.9001 -0.0186 179.8918 0.0103 -0.0003 -179.9531 -179.8868 -0.0105 0.0005 179.9532 178.2232 -60.525 57.2039 56.6173 177.869 -64.402 -59.865 61.3868 179.1158 -179.3518 60.4532 -59.2567 -57.173 -177.368 62.9221 58.2561 -61.9389 178.3512 178.2364 -60.5105 57.2208 56.6271 177.8803 -64.3884 -59.8614 61.3918 179.123 -179.3497 60.4341 -59.2426 -57.1643 -177.3805 62.9428 58.2617 -61.9545 178.3688 -60.3436 60.1776 179.9178 178.0442 -61.4346 58.3056 61.1777 -178.3011 -58.5609 -60.3409 60.1755 179.9151 178.0449 -61.4387 58.3009 61.1744 -178.3092 -58.5696 -120.0413 0.093 120.3531 60.0012 -179.8646 -59.6044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 228 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 10854 LenP2D= 32209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.00D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00421 0.00473 0.00474 0.00493 0.00498 0.00884 0.01360 0.01420 0.01694 0.02018 0.02077 0.02328 0.02425 0.02445 0.02448 0.03144 0.03631 0.03632 0.03728 0.03730 0.04678 0.04874 0.04904 0.04929 0.04931 0.05486 0.05490 0.05503 0.05572 0.05572 0.05601 0.05607 0.08144 0.08153 0.08329 0.08332 0.10384 0.11013 0.11340 0.11919 0.12056 0.12060 0.12191 0.12191 0.13534 0.13544 0.16000 0.16000 0.16000 0.16000 0.16005 0.16043 0.19284 0.21693 0.21892 0.21893 0.21921 0.21923 0.22066 0.23338 0.25000 0.25000 0.25000 0.25000 0.25000 0.25063 0.25106 0.25339 0.25420 0.25922 0.26726 0.28306 0.29790 0.29921 0.30167 0.30256 0.30341 0.31095 0.33010 0.33914 0.33973 0.33975 0.33977 0.33983 0.33988 0.33999 0.34094 0.34106 0.34115 0.34119 0.34214 0.34270 0.34275 0.34276 0.34282 0.34301 0.35491 0.36125 0.42388 0.47437 0.50506 0.51601 0.54050 0.56164 0.56538 0.57582 0.58524 RFO step: Lambda=-8.80688445D-07. 1 2 3 0.00202918 0.00000334 0.00000000 0.00000155 0.00000103 0.00000103 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 A66 A67 A68 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 3.52796 3.48360 3.52761 2.83924 2.56974 2.83998 2.56987 2.57654 2.56766 2.61105 2.55439 2.59821 2.56471 2.92501 2.88460 2.09106 2.09104 2.92504 2.88448 2.09102 2.09100 2.91645 2.09559 2.09562 2.91643 2.09562 2.09566 2.08813 2.08819 2.08806 2.08812 2.09005 2.09007 2.08808 2.09002 2.09005 2.08807 2.90192 2.05387 2.05549 1.99011 1.99208 1.99440 1.94341 1.91779 1.91780 1.90811 1.90798 1.86715 1.94301 1.91786 1.91786 1.90823 1.90809 1.86719 1.95972 1.91158 1.91165 1.91065 1.91055 1.85684 1.95980 1.91156 1.91165 1.91056 1.91047 1.85696 1.85655 1.89057 1.89026 1.96635 1.96614 1.89109 1.85641 1.89087 1.89048 1.96635 1.96615 1.89073 1.93811 1.93812 1.94212 1.87886 1.88202 1.88197 1.93813 1.93813 1.94208 1.87889 1.88201 1.88196 2.01312 2.07623 2.19383 2.01920 2.06924 2.19475 2.20120 2.06510 2.01689 1.89725 1.89850 1.90121 1.89723 1.96697 1.90165 -3.13810 -1.02006 1.02746 -3.14043 -0.00198 -3.13782 -1.01969 1.02768 3.14153 -0.00099 3.13926 0.00105 3.14073 0.00014 -3.14109 -0.00052 -0.00023 -3.14049 -3.13978 -0.00168 0.00123 3.14152 3.13924 -1.01742 1.01280 1.02252 -3.13414 -1.10392 -1.02739 1.09914 3.12936 3.14045 1.07158 -1.07437 -1.02038 -3.08925 1.04799 1.01817 -1.05070 3.08654 3.13929 -1.01745 1.01290 1.02264 -3.13410 -1.10375 -1.02742 1.09903 3.12938 3.14047 1.07132 -1.07416 -1.02046 -3.08960 1.04810 1.01829 -1.05086 3.08685 -1.04653 1.04345 3.14002 3.10961 -1.08360 1.01297 1.08054 -3.11267 -1.01609 -1.04658 1.04345 3.14000 3.10958 -1.08356 1.01298 1.08048 -3.11267 -1.01613 -2.10534 0.00175 2.10912 1.03744 -3.13865 -1.03128 -0.00002 0.00007 -0.00001 0.00000 0.00017 -0.00001 0.00016 -0.00013 -0.00018 -0.00009 0.00013 -0.00015 0.00007 0.00001 0.00006 0.00004 0.00004 0.00001 0.00006 0.00004 0.00004 0.00005 0.00002 0.00002 0.00004 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00000 -0.00005 0.00006 0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00007 -0.00001 -0.00004 0.00001 0.00003 -0.00015 0.00013 0.00003 0.00000 0.00001 -0.00005 0.00000 0.00007 -0.00003 -0.00001 -0.00004 0.00001 -0.00010 0.00008 -0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00014 -0.00006 0.00006 -0.00001 -0.00003 0.00004 0.00000 -0.00006 -0.00011 0.00009 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00007 -0.00008 -0.00006 0.00004 0.00019 -0.00023 0.00013 0.00003 -0.00016 -0.00038 0.00014 0.00024 -0.00004 0.00011 -0.00012 -0.00001 0.00013 -0.00007 -0.00106 -0.00148 -0.00077 -0.00250 0.00215 -0.00104 -0.00149 -0.00074 -0.00088 0.00089 0.00350 -0.00150 0.00156 -0.00036 -0.00098 0.00098 0.00016 -0.00182 -0.00270 0.00247 -0.00173 0.00020 0.00110 0.00099 0.00121 0.00094 0.00083 0.00106 0.00130 0.00119 0.00141 0.00041 0.00060 0.00024 0.00050 0.00069 0.00033 0.00026 0.00045 0.00009 0.00111 0.00102 0.00125 0.00095 0.00085 0.00108 0.00130 0.00121 0.00143 0.00040 0.00062 0.00026 0.00049 0.00072 0.00035 0.00026 0.00048 0.00012 0.00059 0.00073 0.00068 0.00063 0.00077 0.00072 0.00052 0.00066 0.00061 0.00064 0.00078 0.00073 0.00067 0.00081 0.00076 0.00055 0.00069 0.00064 0.00068 0.00063 0.00065 -0.00110 -0.00115 -0.00112 3.52762 3.48342 3.52730 2.83956 2.57022 2.84031 2.57041 2.57622 2.56714 2.61075 2.55458 2.59768 2.56483 2.92502 2.88472 2.09114 2.09113 2.92505 2.88461 2.09110 2.09109 2.91648 2.09556 2.09559 2.91645 2.09559 2.09562 2.08805 2.08807 2.08797 2.08801 2.09005 2.09007 2.08815 2.09002 2.09004 2.08814 2.90156 2.05367 2.05527 1.99051 1.99219 1.99466 1.94352 1.91776 1.91781 1.90819 1.90808 1.86686 1.94311 1.91783 1.91787 1.90832 1.90818 1.86691 1.95961 1.91164 1.91168 1.91059 1.91050 1.85698 1.95968 1.91163 1.91167 1.91051 1.91042 1.85710 1.85646 1.89061 1.89026 1.96602 1.96594 1.89167 1.85630 1.89090 1.89053 1.96602 1.96593 1.89132 1.93814 1.93816 1.94212 1.87894 1.88194 1.88191 1.93815 1.93818 1.94209 1.87897 1.88193 1.88190 2.01316 2.07642 2.19360 2.01933 2.06926 2.19459 2.20082 2.06524 2.01713 1.89721 1.89861 1.90110 1.89722 1.96710 1.90158 -3.13916 -1.02154 1.02669 3.14026 0.00017 -3.13886 -1.02118 1.02694 3.14065 -0.00010 -3.14043 -0.00046 -3.14090 -0.00021 3.14112 0.00046 -0.00007 3.14088 3.14071 0.00079 -0.00050 -3.14146 3.14034 -1.01643 1.01401 1.02347 -3.13331 -1.10286 -1.02609 1.10032 3.13077 3.14086 1.07218 -1.07413 -1.01989 -3.08857 1.04831 1.01843 -1.05025 3.08663 3.14040 -1.01643 1.01414 1.02359 -3.13325 -1.10268 -1.02612 1.10024 3.13081 3.14087 1.07194 -1.07390 -1.01996 -3.08889 1.04846 1.01855 -1.05037 3.08697 -1.04594 1.04418 3.14071 3.11024 -1.08283 1.01369 1.08106 -3.11201 -1.01548 -1.04594 1.04423 3.14073 3.11025 -1.08276 1.01374 1.08103 -3.11198 -1.01548 -2.10467 0.00238 2.10978 1.03635 -3.13979 -1.03240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000043 0.009909 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648997e-06 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 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 19 20 20 20 13 17 14 18 17 18 18 19 17 19 11 13 21 22 12 14 23 24 15 25 26 16 27 28 29 30 31 32 33 34 35 36 37 38 20 1.8669 1.8434 1.8667 1.5025 1.3598 1.5029 1.3599 1.3634 1.3587 1.3817 1.3517 1.3749 1.3572 1.5478 1.5265 1.1065 1.1065 1.5479 1.5264 1.1065 1.1065 1.5433 1.1089 1.109 1.5433 1.109 1.109 1.105 1.105 1.105 1.105 1.106 1.106 1.105 1.106 1.106 1.105 1.5356 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 14 17 18 17 11 11 11 13 13 21 12 12 12 14 14 23 9 9 9 15 15 25 10 10 10 16 16 27 4 4 4 9 9 29 5 5 5 10 10 31 11 11 11 33 33 34 12 12 12 36 36 37 4 4 6 5 5 6 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 17 18 18 19 19 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 6 8 8 6 7 7 8 20 20 2 3 19 3 19 19 117.678 117.7706 114.025 114.1376 114.2708 111.3492 109.881 109.8816 109.3267 109.3191 106.9796 111.3261 109.8852 109.8856 109.3335 109.3256 106.9824 112.2839 109.5255 109.5296 109.4722 109.4663 106.3892 112.2885 109.5245 109.5293 109.4668 109.462 106.3958 106.3726 108.3216 108.3039 112.6637 112.6514 108.3513 106.3644 108.3389 108.3167 112.6638 112.6523 108.3306 111.0456 111.0464 111.2751 107.6508 107.832 107.829 111.0468 111.0468 111.2731 107.6527 107.8312 107.8284 115.3435 118.9592 125.6971 115.6914 118.5586 125.75 126.1195 118.3212 115.5592 108.7045 108.7762 108.9316 108.7033 112.6989 108.9564 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 17 17 17 13 13 18 18 18 14 14 18 18 17 17 19 19 18 18 19 19 17 17 13 13 13 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 14 14 14 23 23 23 24 24 24 12 12 12 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 7 7 7 8 8 4 4 4 4 4 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 19 19 19 19 19 13 13 13 17 17 14 14 14 18 18 17 17 18 18 18 18 19 19 17 17 19 19 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 9 29 30 6 8 10 31 32 6 7 4 8 5 7 5 6 8 20 4 6 7 20 15 25 26 15 25 26 15 25 26 4 29 30 4 29 30 4 29 30 16 27 28 16 27 28 16 27 28 5 31 32 5 31 32 5 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 1 2 3 1 2 -179.8001 -58.4451 58.869 180.0664 -0.1135 -179.7839 -58.4239 58.8819 179.9965 -0.0567 -180.1339 0.0599 -180.0495 0.0082 180.0291 -0.03 -0.0131 180.0632 180.1041 -0.0961 0.0704 -180.004 179.8653 -58.294 58.0293 58.5863 -179.573 -63.2497 -58.8649 62.9758 179.2991 179.9344 61.3971 -61.5567 -58.4637 -177.0011 60.0452 58.3369 -60.2004 176.8459 179.8681 -58.2958 58.0346 58.5929 -179.5709 -63.2405 -58.8666 62.9696 179.3 179.9354 61.3821 -61.5448 -58.4679 -177.0212 60.0519 58.3437 -60.2097 176.8634 -59.9616 59.7852 179.9102 178.1673 -62.0858 58.0391 61.9105 -178.3427 -58.2178 -59.9649 59.7854 179.9085 178.1661 -62.0836 58.0395 61.9069 -178.3428 -58.2197 -120.6272 0.1004 120.8438 59.4411 -179.8313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.50629999999984 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,19,17,18,20,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,16.2,17.2,18.2/rA:38ClClClOON2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9;s5s10;s11;s12;s4s6s8;s5s6s7;s7s8;s1s2s3s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882048 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0 0 0 0 0 0 0 0 0 0 0 0 324.50629999999984 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,19,17,18,20,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,16.2,17.2,18.2/rA:38ClClClOON2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9;s5s10;s11;s12;s4s6s8;s5s6s7;s7s8;s1s2s3s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015122 0.000000 3.035379 3.014949 0.000000 5.233663 6.363022 5.228717 0.000000 6.008126 5.030070 6.010166 4.602440 0.000000 5.171250 5.282658 5.170454 2.301179 2.301668 0.000000 3.797153 2.933080 3.799194 4.083553 2.356915 2.439065 0.000000 3.139249 4.071742 3.136052 2.355866 4.081541 2.436609 2.414941 0.000000 6.513161 8.253792 6.507136 2.424968 7.017362 4.716807 6.372206 4.223793 0.000000 7.759962 6.080852 7.761569 7.017937 2.425095 4.717796 4.221020 6.368842 9.422536 0.000000 6.961792 9.010524 6.955284 3.824950 8.415938 6.120127 7.505649 5.180550 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2.775837 3.550336 3.546159 2.731450 1.351725 1.357187 5.573279 5.565232 6.527451 6.516906 4.083073 4.074349 7.984705 7.975012 2.294862 2.294295 0.000000 1.866915 1.843441 1.866730 4.804883 4.836757 4.266771 2.480898 2.449183 6.496369 6.540954 7.182170 7.232496 4.970225 5.014712 8.707309 8.756916 3.693857 3.718033 1.535631 0.000000 7.224891 8.652958 6.835519 2.637906 7.026584 4.776384 6.609019 4.627223 1.106542 9.383987 2.187504 10.830167 2.161611 8.419052 2.805356 11.898208 3.933152 6.040382 5.931510 6.951878 0.000000 6.838065 8.651239 7.216842 2.636710 7.024302 4.774051 6.606336 4.624570 1.106532 9.382821 2.187504 10.829188 2.161506 8.416753 2.807562 11.897537 3.930266 6.038021 5.928692 6.949334 1.778760 0.000000 8.014450 6.666108 8.345436 7.029205 2.638041 4.778520 4.625858 6.607370 9.386258 1.106520 10.833330 2.187556 8.422389 2.161625 11.900077 2.805560 6.045907 3.933665 5.925394 6.994198 9.387656 9.216753 0.000000 8.340483 6.661229 8.011254 7.025085 2.636861 4.775521 4.622495 6.603161 9.382267 1.106511 10.829180 2.187554 8.417688 2.161516 11.895967 2.807724 6.042388 3.930637 5.921476 6.989842 9.213940 9.383233 1.778757 0.000000 6.493480 8.824297 6.889853 4.136083 8.612231 6.356434 7.531847 5.174841 2.184708 11.027466 1.108937 12.353357 2.770090 9.835478 2.180043 13.587607 5.145373 7.401675 6.478358 6.994564 3.101025 2.540260 10.989807 11.128428 0.000000 6.895200 8.822415 6.485992 4.135587 8.612536 6.356740 7.531609 5.174274 2.184774 11.026947 1.108955 12.352455 2.768054 9.835547 2.179980 13.586737 5.145629 7.401700 6.477890 6.993432 2.542151 3.101058 11.132037 10.985028 1.775810 0.000000 8.421827 6.068246 8.097487 8.609911 4.136027 6.355627 5.168876 7.525473 11.024600 2.184723 12.351229 1.108955 9.833594 2.769629 13.584314 2.179977 7.401595 5.146477 6.466332 7.045429 10.984653 11.126480 3.101062 2.540275 12.522838 12.395236 0.000000 8.095992 6.069434 8.424272 8.611742 4.135550 6.356463 5.168985 7.526612 11.026511 2.184799 12.353135 1.108974 9.835748 2.767633 13.586479 2.179928 7.402596 5.146880 6.466913 7.046150 11.129310 10.985428 2.542161 3.101101 12.398077 12.523581 1.775917 0.000000 4.370292 6.423237 4.945568 2.126538 6.145925 3.991984 4.948400 2.652015 2.202489 8.539688 2.835397 9.810019 1.104988 7.287629 4.270765 11.092449 2.717737 4.887269 3.939669 4.643547 3.103513 2.538976 8.548649 8.728011 2.611818 3.159913 9.975642 9.817225 0.000000 4.958362 6.425426 4.366501 2.126334 6.146781 3.992965 4.950913 2.656070 2.202363 8.539200 2.836498 9.809459 1.105021 7.288719 4.270028 11.091386 2.720409 4.888615 3.943327 4.647468 2.537949 3.103311 8.732128 8.542492 3.165013 2.610865 9.814480 9.977628 1.791909 0.000000 6.175454 4.165885 5.723104 6.142810 2.127074 3.990609 2.647038 4.942475 8.536343 2.202407 9.807737 2.834780 7.285478 1.104953 11.088929 4.270254 4.886373 2.719781 3.928955 4.689307 8.543252 8.725026 3.103485 2.539047 9.975257 9.814768 2.611030 3.159248 7.438437 7.221316 0.000000 5.724073 4.174770 6.185396 6.145742 2.126812 3.992351 2.652318 4.947007 8.538939 2.202291 9.810660 2.835916 7.289322 1.104987 11.091537 4.269575 4.889124 2.722613 3.934261 4.695891 8.729765 8.542485 2.538019 3.103286 9.817659 9.978651 3.164341 2.610158 7.224109 7.444834 1.791619 0.000000 9.066387 10.883427 8.755150 5.143738 9.630982 7.364229 9.104132 6.934271 2.832777 11.989999 2.197958 13.442602 4.244784 11.023182 1.106005 14.498609 6.441214 8.622719 8.281023 9.090150 2.619256 3.171232 11.952052 11.814275 3.106884 2.545334 13.601754 13.720178 4.832204 4.487098 11.142684 11.287812 0.000000 8.763113 10.884624 9.060094 5.142717 9.629126 7.362422 9.103343 6.934000 2.831405 11.988816 2.197979 13.441879 4.245297 11.021683 1.106020 14.497700 6.439794 8.621334 8.280712 9.090767 3.165617 2.620130 11.817172 11.946689 2.546579 3.106897 13.717339 13.603634 4.490559 4.831994 11.283792 11.143654 1.785595 0.000000 8.947232 11.137274 8.940815 5.939525 10.541290 8.239623 9.705418 7.374931 3.530993 12.951534 2.200071 14.353727 4.733066 11.865245 1.104967 15.501057 7.146539 9.417215 8.716735 9.297548 3.821525 3.822373 12.904524 12.900543 2.523451 2.524497 14.512353 14.514300 4.960162 4.960620 11.982601 11.985164 1.786806 1.786785 0.000000 10.196825 8.415557 10.461012 9.633671 5.144096 7.366425 6.931217 9.101505 11.992470 2.832903 13.445798 2.197952 11.026322 4.244700 14.500756 1.105991 8.627784 6.442137 8.272792 9.138653 11.952153 11.817817 2.619558 3.171436 13.607098 13.722484 3.106839 2.545254 11.147967 11.289467 4.831869 4.486852 14.518859 14.407420 15.513190 0.000000 10.458510 8.414911 10.197944 9.630407 5.143024 7.364124 6.930408 9.099537 11.989003 2.831495 13.442443 2.197963 11.022916 4.245157 14.496949 1.106005 8.625522 6.440563 8.271624 9.137796 11.815009 11.947952 3.165839 2.620348 13.720013 13.603327 2.546480 3.106857 11.287157 11.143410 4.490202 4.831660 14.404523 14.513560 15.509662 1.785594 0.000000 10.542183 8.337014 10.543532 10.541535 5.939626 8.240367 7.369853 9.700518 12.951407 3.531028 14.354243 2.200032 11.865799 4.732671 15.500555 1.104961 9.419634 7.147508 8.705805 9.349365 12.902010 12.901633 3.821701 3.822504 14.515084 14.513801 2.523334 2.524408 11.985397 11.984095 4.959421 4.959951 15.510496 15.510047 16.478852 1.786781 1.786762 0.000000 0.2788848 0.1199830 0.0890314 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= 237 237 237 237 238 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 69106 LenC2= 10768 LenP2D= 31860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.31D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 237 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2161.20415949755 -2160.04633752028 1.157821977269 -2161.41291083016 -1.366573309883 -2161.49724497205 -0.084334141890 -2161.61434540189 -0.117100429834 -2161.64028065242 -0.025935250531 -2161.64463460018 -0.004353947759 -2161.64501221479 -0.000377614607 -2161.64508476469 -0.000072549902 -2161.64509091061 -0.000006145920 -2161.64544844892 -0.000357538311 -2161.64544824291 0.000000206005 -2161.64544887523 -0.000000632313 -2161.64544908111 -0.000000205885 -2161.64544912673 -0.000000045615 -2161.64544912874 -0.000000002011 -2161.64544912877 -0.000000000028 -2161.64544912881 -0.000000000041 -2161.64544913 18 2.155457854566e+03 -9.065144364301e+03 2.766241313861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73234182e-03 -7.23988596e-02 -3.54283381e-03 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 17 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016167434 -0.002580334 0.023535759 -0.025152007 -0.000312761 -0.000315864 0.016086989 -0.002908088 -0.023632828 -0.036712821 0.021809889 0.000404001 0.038688080 0.020515957 -0.000084541 0.000416351 0.015649178 0.000107076 -0.000885069 -0.018920809 0.000093196 0.002884243 -0.018273864 0.000031502 -0.007398812 0.004420198 -0.000536343 0.007402081 0.004410756 0.000572082 -0.001912986 0.000715094 -0.000213313 0.001936273 0.000788866 0.000189123 0.034422222 -0.013475487 0.000551888 -0.035007662 -0.013509022 -0.000628746 0.005354928 -0.000387049 0.000275144 -0.005382100 -0.000338872 -0.000240601 0.020513269 0.019812125 -0.000171471 -0.022468375 0.026994364 -0.000158192 -0.007644328 -0.003977634 0.000231445 -0.001152734 -0.019072044 0.000086855 0.000303458 0.003346086 -0.005982504 0.000146932 0.003126267 0.006102353 -0.000342627 0.003357433 0.006018916 -0.000143268 0.003186026 -0.006135401 -0.000284310 -0.005922820 0.005613888 -0.000679377 -0.005919377 -0.005553376 0.000321665 -0.005919662 -0.005647010 0.000666151 -0.005980878 0.005604276 -0.001368436 -0.006685699 0.002411430 -0.001028362 -0.006552975 -0.002762348 0.001328703 -0.006763417 -0.002359131 0.000945521 -0.006647923 0.002661881 0.000491649 0.004819888 -0.005244805 0.000743993 0.004920439 0.005147712 0.007333103 -0.001705848 -0.000061088 -0.000516792 0.004760334 0.005199102 -0.000729294 0.004939390 -0.005144442 -0.007343682 -0.001717725 0.000034376 0.038688080 0.010853478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2161.66512903782 -2161.66515002219 -0.000020984369 -2161.66514476401 0.000005258186 -2161.66515165638 -0.000006892375 -2161.66515181626 -0.000000159880 -2161.66515183034 -0.000000014077 -2161.66515183219 -0.000000001855 -2161.66515183239 -0.000000000198 -2161.66515183244 -0.000000000045 -2161.66515183 9 2.154172565795e+03 -8.990108913451e+03 2.729797569290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727465 -100.726497 -100.726488 -18.823412 -18.822470 -14.038307 -14.035763 -14.031354 -10.089231 -10.054602 -10.053768 -10.029532 -9.963834 -9.962868 -9.904377 -9.903884 -9.903675 -9.903189 -9.888871 -9.888335 -9.206196 -9.205096 -9.205076 -7.033139 -7.031920 -7.031907 -7.017851 -7.017333 -7.016851 -7.016840 -7.016425 -7.016418 -1.029191 -1.013220 -0.953981 -0.877320 -0.847170 -0.845372 -0.767462 -0.766550 -0.738824 -0.734543 -0.685971 -0.676759 -0.670189 -0.622062 -0.589297 -0.571159 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0.423354 0.428314 0.441730 0.452560 0.461436 0.467493 0.469731 0.473073 0.482831 0.490241 0.516719 0.524261 0.553660 0.574681 0.576630 0.590521 0.600652 0.616230 0.620755 0.640570 0.647508 0.671250 0.688383 0.699077 0.727900 0.733907 0.742152 0.764460 0.768653 0.785102 0.787286 0.800393 0.816620 0.827601 0.844583 0.846122 0.866630 0.876104 0.900273 0.917635 0.932283 0.954358 0.957474 0.960639 0.972913 0.986859 0.989224 0.999009 1.020740 1.022945 1.054248 1.063390 1.076328 1.083931 1.091775 1.094054 1.094406 1.115197 1.122753 1.127118 1.129365 1.148858 1.173386 1.175070 1.231550 1.241906 1.324441 1.329548 1.397808 1.404209 1.460866 1.474597 1.722060 1.737719 5.846226 5.849354 5.871607 5.881725 5.883227 5.894173 5.894239 5.896142 5.905975 8.595334 8.681903 8.735561 22.365395 22.404816 22.412072 22.479336 22.489397 22.515427 22.563749 22.564598 22.629845 22.630811 22.655180 22.657057 31.452296 31.519272 31.522912 41.508398 41.510914 217.472671 217.559285 217.621328 137.016871 137.016940 137.016941 29.115306 29.115292 22.044377 22.044366 22.044456 15.960985 15.956359 15.956351 15.955613 15.958705 15.958686 15.959197 15.956965 15.959196 15.956971 15.957677 15.957679 21.398284 21.398385 21.398405 20.477895 20.478276 20.478285 20.498037 20.498757 20.498047 20.498076 20.498625 20.498632 2.280060 2.522346 2.099444 2.110223 2.238691 2.317259 3.142670 3.152312 1.465648 1.423760 1.584793 1.957446 1.708303 1.753945 1.645383 1.768495 2.261380 1.587517 1.280635 1.335354 1.854929 1.907811 1.262894 1.788600 1.035986 1.481117 1.398758 2.172912 1.117510 1.233292 1.268231 1.100189 1.277696 1.244932 1.295383 1.571431 2.020044 1.895050 1.194769 1.936581 1.169146 2.222323 2.290355 1.650763 1.514066 1.290328 1.391739 2.341160 1.052800 1.046727 2.402227 2.500091 2.629676 2.103455 2.148665 2.115045 1.995298 2.137504 3.041224 2.188984 2.703267 2.506350 2.380743 2.179324 2.439353 1.264406 1.098384 1.040242 1.030800 2.208983 1.093543 1.147970 1.444170 1.536303 1.422376 1.292807 1.293849 1.561461 1.328019 1.874654 0.833157 0.833125 1.869476 1.254914 1.256963 1.436801 1.166856 1.235338 1.491454 1.061503 2.099978 2.252134 1.659369 1.668665 1.829001 1.853629 1.013705 1.435596 1.526025 2.055659 1.217914 1.130608 1.159092 1.864870 1.586243 1.725442 1.801893 1.442663 1.480750 1.702686 1.567039 1.392670 1.643913 1.903913 1.434702 1.867346 1.218767 2.916896 2.500374 1.304183 2.039677 2.871235 2.476297 1.538901 2.530748 2.013541 2.743179 2.553399 2.917887 1.190618 2.739051 2.556216 2.459650 3.938983 3.065613 1.929039 3.193454 1.969849 2.391511 2.921217 2.100002 2.618993 2.738797 2.771302 2.558179 2.805750 2.522602 3.151449 2.489318 3.045744 2.811632 2.589959 2.600984 2.732217 2.436199 2.839111 3.053305 3.052082 2.746840 2.818019 2.970086 2.969589 2.960712 2.931182 3.627882 3.040493 3.020961 3.089278 3.083585 3.168203 2.431515 2.528526 3.096264 2.591732 2.585266 2.611195 2.645736 2.700432 3.438934 2.615161 2.699183 2.630618 2.556940 3.115438 2.616296 2.663591 2.695721 2.655600 3.230165 3.753105 3.224554 3.527166 3.533532 3.710828 5.316378 5.287099 16.520935 16.524070 16.537410 16.537403 16.513104 16.573639 16.551984 16.517251 16.548037 34.766453 34.776111 34.806148 57.400511 57.404386 57.400914 57.410914 57.409709 57.380310 57.405648 57.405673 57.390948 57.390414 57.372657 57.372789 80.076112 80.069471 80.069538 105.845304 105.844482 561.686954 561.780872 561.849913 2.154172565795D+03 PT1912.400S Fri May 5 13:16:04 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 38 Cl Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.151775 0.166042 0.152460 -0.171093 -0.170443 0.058842 -0.039794 -0.008673 -0.385657 -0.385376 -0.349669 -0.349616 -0.280815 -0.278297 -0.691913 -0.691897 0.016017 -0.001472 0.327764 -0.909924 0.212971 0.214451 0.212929 0.214394 0.201453 0.199705 0.201292 0.199608 0.222038 0.221375 0.220933 0.220330 0.214612 0.214515 0.221063 0.214583 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|38 H 1S|2S 0.74388 1.22396 0.97493 1.01115 1.09573 0.91176 1.79775 1.80113 1.78753 0.22773 0.22745 0.22883 0.85967 0.90276 0.72635 0.83285 0.91565 0.62522 0.74387 1.22396 0.97505 1.01051 1.09936 0.90210 1.78377 1.79964 1.80312 0.22913 0.22732 0.22710 0.67833 0.88684 0.93029 0.54153 0.87105 0.93486 0.74388 1.22396 0.97493 1.01115 1.09575 0.91173 1.79771 1.80116 1.78755 0.22773 0.22745 0.22883 0.85906 0.90314 0.72664 0.83192 0.91602 0.62559 1.13237 0.85928 0.95504 0.88140 0.97142 1.19099 1.26231 0.13814 0.36389 0.43843 1.13237 0.85928 0.95509 0.88108 0.97139 1.19160 1.26151 0.13763 0.36235 0.43808 1.15973 0.83028 0.89026 0.74040 0.90128 1.14252 0.89457 -0.14618 0.27326 0.28368 1.15972 0.83028 0.88732 0.74093 1.09261 0.95810 0.89192 0.18348 0.00922 0.31188 1.15970 0.83031 0.88525 0.73720 1.08797 0.96062 0.90011 0.17060 -0.00336 0.30824 1.17427 0.81422 0.72524 0.61824 0.85421 0.88029 0.93610 0.04502 0.11704 0.20649 1.17427 0.81422 0.72525 0.61835 0.85417 0.88026 0.93626 0.04482 0.11666 0.20680 1.17430 0.81432 0.72363 0.60897 0.84709 0.88350 0.92169 0.05620 0.13255 0.18177 1.17430 0.81432 0.72364 0.60896 0.84714 0.88350 0.92161 0.05627 0.13286 0.18141 1.17446 0.81409 0.75181 0.62787 0.70522 0.88298 0.98078 0.02491 0.09493 0.22102 1.17447 0.81409 0.75198 0.62690 0.70453 0.88343 0.98063 0.02376 0.09507 0.22097 1.17426 0.81437 0.72497 0.68624 0.88961 0.89184 0.92010 0.17562 0.18114 0.22861 1.17426 0.81437 0.72497 0.68628 0.88962 0.89178 0.92021 0.17560 0.18090 0.22859 1.17439 0.81423 0.78941 0.24529 0.85544 0.87275 0.79363 0.01929 0.22209 0.17986 1.17439 0.81422 0.78847 0.25241 0.85678 0.86973 0.79348 0.01470 0.23757 0.18122 1.17442 0.81419 0.78140 0.24688 0.87982 0.88982 0.77324 0.16971 -0.24583 0.21484 1.17482 0.81361 0.70015 1.13769 0.75759 0.87896 0.75249 0.18664 0.17498 0.16596 0.51124 0.27521 0.51124 0.27517 0.51122 0.27493 0.51121 0.27489 0.51354 0.28876 0.51354 0.28890 0.51355 0.28890 0.51355 0.28905 0.51245 0.25661 0.51246 0.25669 0.51251 0.25720 0.51254 0.25729 0.51053 0.27615 0.51053 0.27616 0.51104 0.26940 0.51052 0.27603 0.51052 0.27604 0.51103 0.26936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.105658 0.132156 0.105828 -0.193267 -0.190379 0.030204 -0.065470 -0.036637 -0.371119 -0.371048 -0.344027 -0.343989 -0.278071 -0.275824 -0.686755 -0.686578 0.033638 0.017041 0.301513 -0.742909 0.213542 0.213593 0.213851 0.213896 0.197700 0.197558 0.197547 0.197409 0.230937 0.230842 0.230292 0.230173 0.213318 0.213316 0.219563 0.213445 0.213441 0.219613 0.00000 -7.45604688e-02 1.04013035e-01 -1.12041958e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1895 0.2644 -0.0028 0.3253 -109.9367 -156.6356 -137.5022 0.4802 -0.0198 -0.0095 24.7548 -21.9441 -2.8107 0.4802 -0.0198 -0.0095 -9.7656 227.9817 0.5274 -4.3006 96.5975 0.1203 0.8519 73.6591 0.1697 -0.0208 -10471.0645 -4429.3639 -515.3821 35.4171 2.4582 35.4247 -0.6031 2.7076 -0.5508 -2589.5915 -1932.3823 -783.0990 -0.1272 1.0448 -4.6384 0 -2161.6651518 6.181E-9 8.677E-5 18.4045991,-16.3148892,-2.08971,0.3570113,-0.0147144,-0.0070545 C01 [X(C12H18Cl3N3O2)] -0.0745605 0.104013 -0.0011204 @ 0.000003196 0.000020011 -0.000015254 -0.000057576 -0.000047684 0.000005000 0.000005561 0.000009701 0.000007788 0.000131743 0.000146739 0.000141436 -0.000143153 0.000142480 -0.000067047 -0.000046556 -0.000175797 0.000063881 -0.000058730 0.000247968 -0.000002817 -0.000045103 0.000264386 0.000195852 0.000051233 -0.000023253 0.000001032 -0.000049629 -0.000015370 0.000004452 -0.000033614 -0.000025910 -0.000008131 0.000033252 -0.000026933 0.000005238 -0.000109326 -0.000069619 -0.000001910 0.000120582 -0.000085910 0.000009986 -0.000006273 0.000018634 0.000011370 0.000007963 0.000020277 -0.000009240 -0.000167790 -0.000199714 -0.000426117 0.000266846 -0.000109921 0.000203632 0.000053239 -0.000247967 -0.000163195 0.000035866 -0.000011472 0.000044476 -0.000008939 0.000028685 -0.000024028 -0.000001725 0.000034296 0.000023201 0.000009220 0.000030601 0.000024275 0.000003108 0.000034951 -0.000023957 0.000002062 -0.000007741 0.000018393 0.000005882 -0.000007153 -0.000016537 -0.000001886 -0.000007854 -0.000018657 -0.000006665 -0.000005001 0.000016970 0.000035645 0.000015015 0.000018991 0.000017241 0.000006323 -0.000003490 -0.000028407 0.000019067 -0.000021387 -0.000019440 0.000005750 0.000006943 0.000002105 0.000013444 -0.000020272 0.000004860 0.000005569 0.000019818 0.000034283 -0.000010184 -0.000005451 -0.000000110 0.000014765 0.000020057 -0.000005672 0.000007659 -0.000020530 -0.000033295 -0.000008837 0.000005231 324.50629999999984 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,19,17,18,20,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,16.2,17.2,18.2/rA:38ClClClOON2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9;s5s10;s11;s12;s4s6s8;s5s6s7;s7s8;s1s2s3s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035570 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18Cl3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.50629999999984 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,19,17,18,20,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,16.2,17.2,18.2/rA:38ClClClOON2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9;s5s10;s11;s12;s4s6s8;s5s6s7;s7s8;s1s2s3s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3661.inp" -scrdir="/scratch/" chk=000035570-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 000035570 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 35 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000426 0.000086 0.010606 0.003317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.466588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.4736217911 260 588 260 89 89 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.50629999999984 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,19,17,18,20,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,16.2,17.2,18.2/rA:38ClClClOON2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9;s5s10;s11;s12;s4s6s8;s5s6s7;s7s8;s1s2s3s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015122 0.000000 3.035379 3.014949 0.000000 5.233663 6.363022 5.228717 0.000000 6.008127 5.030070 6.010167 4.602440 0.000000 5.171251 5.282658 5.170454 2.301179 2.301668 0.000000 3.797154 2.933080 3.799194 4.083552 2.356915 2.439065 0.000000 3.139249 4.071741 3.136053 2.355865 4.081541 2.436609 2.414940 0.000000 6.513162 8.253792 6.507137 2.424968 7.017363 4.716807 6.372206 4.223793 0.000000 7.759962 6.080852 7.761569 7.017936 2.425094 4.717796 4.221020 6.368842 9.422536 0.000000 6.961792 9.010523 6.955284 3.824950 8.415938 6.120126 7.505649 5.180550 1.547847 10.837363 0.000000 8.455859 6.387316 8.457707 8.415372 3.824975 6.120286 5.175714 7.500747 10.836515 1.547864 12.209387 0.000000 5.074789 6.730489 5.067550 1.502463 5.943951 3.680291 4.979470 2.726442 1.526466 8.368711 2.538945 9.703752 0.000000 6.269466 4.642494 6.272837 5.942805 1.502851 3.679951 2.723161 4.975316 8.367507 1.526401 9.703703 2.538557 7.184400 0.000000 8.474466 10.527924 8.467606 4.991433 9.574547 7.277102 8.887181 6.628779 2.566967 11.969695 1.543317 13.397192 3.918001 10.934226 0.000000 9.959213 7.927648 9.960917 9.575563 4.991643 7.278387 6.624661 8.883162 11.970195 2.567041 13.398326 1.543305 10.935552 3.917757 14.506718 0.000000 4.384278 5.106430 4.382215 1.359846 3.517379 1.363449 2.723937 1.374912 3.701170 5.936110 4.971904 7.253672 2.450437 4.734924 6.255619 8.502466 0.000000 4.855871 4.309903 4.856683 3.513472 1.359918 1.358745 1.381709 2.721749 5.932575 3.701960 7.251938 4.972949 4.733542 2.452029 8.498975 6.256539 2.283347 0.000000 2.775572 2.818015 2.775837 3.550336 3.546159 2.731451 1.351725 1.357187 5.573279 5.565232 6.527452 6.516907 4.083073 4.074349 7.984706 7.975012 2.294861 2.294295 0.000000 1.866916 1.843440 1.866730 4.804884 4.836757 4.266771 2.480898 2.449183 6.496370 6.540953 7.182171 7.232496 4.970226 5.014712 8.707310 8.756916 3.693857 3.718032 1.535631 0.000000 7.224892 8.652957 6.835519 2.637906 7.026584 4.776383 6.609019 4.627223 1.106542 9.383986 2.187505 10.830167 2.161611 8.419052 2.805356 11.898208 3.933153 6.040381 5.931510 6.951878 0.000000 6.838066 8.651238 7.216842 2.636710 7.024302 4.774051 6.606336 4.624570 1.106532 9.382822 2.187504 10.829189 2.161506 8.416753 2.807561 11.897537 3.930267 6.038021 5.928693 6.949334 1.778760 0.000000 8.014450 6.666108 8.345436 7.029205 2.638040 4.778520 4.625858 6.607369 9.386258 1.106520 10.833329 2.187556 8.422388 2.161625 11.900076 2.805560 6.045907 3.933665 5.925394 6.994198 9.387656 9.216753 0.000000 8.340483 6.661229 8.011254 7.025084 2.636860 4.775521 4.622495 6.603161 9.382268 1.106510 10.829180 2.187554 8.417688 2.161517 11.895967 2.807724 6.042387 3.930637 5.921476 6.989842 9.213939 9.383233 1.778756 0.000000 6.493480 8.824297 6.889853 4.136083 8.612231 6.356434 7.531847 5.174841 2.184708 11.027465 1.108937 12.353358 2.770090 9.835478 2.180043 13.587607 5.145373 7.401674 6.478358 6.994564 3.101025 2.540259 10.989807 11.128428 0.000000 6.895201 8.822415 6.485992 4.135588 8.612537 6.356741 7.531610 5.174274 2.184775 11.026947 1.108956 12.352456 2.768055 9.835547 2.179980 13.586737 5.145630 7.401700 6.477890 6.993433 2.542152 3.101058 11.132037 10.985029 1.775811 0.000000 8.421827 6.068247 8.097487 8.609911 4.136027 6.355628 5.168877 7.525473 11.024601 2.184723 12.351229 1.108955 9.833594 2.769629 13.584314 2.179977 7.401595 5.146478 6.466332 7.045429 10.984652 11.126480 3.101062 2.540275 12.522838 12.395237 0.000000 8.095991 6.069434 8.424272 8.611741 4.135549 6.356463 5.168985 7.526611 11.026510 2.184799 12.353134 1.108974 9.835748 2.767632 13.586479 2.179928 7.402595 5.146880 6.466913 7.046149 11.129309 10.985428 2.542161 3.101101 12.398076 12.523581 1.775917 0.000000 4.370292 6.423237 4.945568 2.126537 6.145925 3.991983 4.948399 2.652015 2.202489 8.539687 2.835398 9.810019 1.104988 7.287628 4.270765 11.092448 2.717737 4.887268 3.939669 4.643548 3.103513 2.538976 8.548648 8.728010 2.611818 3.159914 9.975641 9.817224 0.000000 4.958362 6.425426 4.366501 2.126334 6.146782 3.992965 4.950913 2.656070 2.202364 8.539200 2.836498 9.809459 1.105021 7.288719 4.270028 11.091386 2.720409 4.888614 3.943327 4.647468 2.537949 3.103311 8.732128 8.542493 3.165013 2.610865 9.814481 9.977627 1.791909 0.000000 6.175454 4.165885 5.723105 6.142810 2.127074 3.990609 2.647038 4.942475 8.536344 2.202406 9.807737 2.834780 7.285478 1.104953 11.088929 4.270254 4.886373 2.719782 3.928955 4.689307 8.543252 8.725026 3.103484 2.539047 9.975257 9.814769 2.611030 3.159247 7.438437 7.221317 0.000000 5.724073 4.174771 6.185397 6.145742 2.126812 3.992351 2.652318 4.947007 8.538940 2.202290 9.810660 2.835916 7.289323 1.104986 11.091538 4.269574 4.889124 2.722613 3.934261 4.695891 8.729765 8.542486 2.538019 3.103286 9.817659 9.978652 3.164341 2.610157 7.224109 7.444835 1.791619 0.000000 9.066387 10.883426 8.755150 5.143739 9.630982 7.364228 9.104131 6.934271 2.832776 11.989999 2.197958 13.442602 4.244784 11.023182 1.106005 14.498609 6.441215 8.622719 8.281023 9.090150 2.619256 3.171232 11.952051 11.814275 3.106884 2.545334 13.601754 13.720177 4.832204 4.487098 11.142684 11.287812 0.000000 8.763114 10.884624 9.060094 5.142717 9.629127 7.362423 9.103343 6.934001 2.831405 11.988816 2.197979 13.441880 4.245298 11.021683 1.106020 14.497701 6.439795 8.621334 8.280712 9.090768 3.165618 2.620131 11.817172 11.946689 2.546580 3.106898 13.717340 13.603634 4.490560 4.831994 11.283792 11.143655 1.785596 0.000000 8.947232 11.137274 8.940815 5.939526 10.541290 8.239622 9.705417 7.374931 3.530993 12.951534 2.200071 14.353727 4.733066 11.865245 1.104967 15.501057 7.146539 9.417214 8.716735 9.297549 3.821525 3.822372 12.904524 12.900543 2.523451 2.524497 14.512352 14.514299 4.960162 4.960620 11.982601 11.985164 1.786806 1.786785 0.000000 10.196824 8.415557 10.461012 9.633671 5.144096 7.366424 6.931217 9.101504 11.992470 2.832903 13.445797 2.197951 11.026322 4.244700 14.500756 1.105990 8.627783 6.442137 8.272791 9.138653 11.952152 11.817817 2.619558 3.171436 13.607097 13.722484 3.106839 2.545255 11.147966 11.289467 4.831868 4.486852 14.518858 14.407420 15.513190 0.000000 10.458510 8.414912 10.197945 9.630407 5.143024 7.364124 6.930408 9.099537 11.989003 2.831496 13.442443 2.197963 11.022916 4.245158 14.496949 1.106006 8.625522 6.440564 8.271625 9.137797 11.815009 11.947952 3.165839 2.620348 13.720013 13.603328 2.546481 3.106857 11.287157 11.143411 4.490202 4.831660 14.404523 14.513561 15.509662 1.785593 0.000000 10.542183 8.337014 10.543532 10.541534 5.939625 8.240366 7.369853 9.700518 12.951407 3.531028 14.354242 2.200031 11.865799 4.732671 15.500554 1.104961 9.419633 7.147509 8.705805 9.349364 12.902009 12.901633 3.821701 3.822503 14.515084 14.513801 2.523333 2.524408 11.985396 11.984095 4.959421 4.959950 15.510496 15.510047 16.478851 1.786781 1.786761 0.000000 C12H18Cl3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.50629999999984 AuxInfo=1/0/N:15,16,11,12,9,10,13,14,19,17,18,20,1,2,3,8,7,6,4,5/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14,15)(16,17)(19,20)/CRV:9.3,10.3,11.3,16.2,17.2,18.2/rA:38ClClClOON2N2N2CCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s4s9;s5s10;s11;s12;s4s6s8;s5s6s7;s7s8;s1s2s3s19;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2788848 0.1199830 0.0890314 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= 14196 NPrTT= 69106 LenC2= 10768 LenP2D= 31860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.31D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 237 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2161.24321132557 -2160.02385702915 1.219354296413 -2161.39737108023 -1.373514051077 -2161.41421379843 -0.016842718200 -2161.62715510411 -0.212941305681 -2161.66052861368 -0.033373509563 -2161.66418632242 -0.003657708741 -2161.66482557237 -0.000639249953 -2161.66496748699 -0.000141914617 -2161.66497466379 -0.000007176799 -2161.66514940034 -0.000174736551 -2161.66514649600 0.000002904339 -2161.66515035082 -0.000003854821 -2161.66515028962 0.000000061204 -2161.66515040247 -0.000000112857 -2161.66515040994 -0.000000007467 -2161.66515041008 -0.000000000138 -2161.66515041017 -0.000000000087 -2161.66515041008 0.000000000085 -2161.66515041 19 2.154172546249e+03 -8.990108841342e+03 2.729797522891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540550. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.83D+02 9.61D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.58D+02 3.47D+00. 114 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.77D+00 2.91D-01. 114 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.39D-03 6.02D-03. 76 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.01D-06 9.26D-05. 15 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.25D-10 1.39D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.48D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.151 -0.116 182.337 0.044 0.009 137.245 419.663 -0.347 312.632 0.127 0.020 250.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2659.700S Fri May 5 13:27:27 2017 -100.72747 -100.72650 -100.72649 -18.82341 -18.82247 -14.03831 -14.03576 -14.03135 -10.08923 -10.05460 -10.05377 -10.02953 -9.96383 -9.96287 -9.90438 -9.90388 -9.90367 -9.90319 -9.88887 -9.88834 -9.20620 -9.20510 -9.20508 -7.03314 -7.03192 -7.03191 -7.01785 -7.01733 -7.01685 -7.01684 -7.01643 -7.01642 -1.02919 -1.01322 -0.95398 -0.87732 -0.84717 -0.84537 -0.76746 -0.76655 -0.73882 -0.73454 -0.68597 -0.67676 -0.67019 -0.62206 -0.58930 -0.57116 -0.56714 -0.54358 -0.53014 -0.52679 -0.50376 -0.46864 -0.46771 -0.45456 -0.44967 -0.44282 -0.42443 -0.42186 -0.40480 -0.39528 -0.39164 -0.38918 -0.36298 -0.36170 -0.35950 -0.34378 -0.34101 -0.32476 -0.32408 -0.32169 -0.31918 -0.30652 -0.30589 -0.30535 -0.30373 -0.30188 -0.30107 -0.29356 -0.29128 -0.29044 -0.28424 -0.28022 -0.26852 -0.25761 -0.25551 -0.24338 -0.23798 -0.11798 -0.09381 -0.07776 -0.04826 -0.02504 0.02728 0.04289 0.05176 0.07717 0.08016 0.08417 0.08508 0.11501 0.12180 0.12293 0.12827 0.13176 0.14007 0.14375 0.14453 0.14486 0.15926 0.16665 0.17146 0.17205 0.17373 0.17915 0.17999 0.18419 0.18917 0.19142 0.19480 0.20670 0.20916 0.21466 0.23209 0.23305 0.23657 0.24292 0.25369 0.25975 0.26181 0.26801 0.26893 0.27692 0.28790 0.28910 0.29198 0.30313 0.30493 0.30853 0.31041 0.31656 0.31752 0.33281 0.33339 0.33692 0.34555 0.35484 0.36890 0.37353 0.38938 0.39126 0.39697 0.41075 0.42335 0.42831 0.44173 0.45256 0.46144 0.46749 0.46973 0.47307 0.48283 0.49024 0.51672 0.52426 0.55366 0.57468 0.57663 0.59052 0.60065 0.61623 0.62075 0.64057 0.64750 0.67125 0.68838 0.69908 0.72790 0.73390 0.74215 0.76446 0.76865 0.78510 0.78729 0.80039 0.81662 0.82760 0.84458 0.84612 0.86663 0.87610 0.90027 0.91763 0.93228 0.95436 0.95747 0.96064 0.97291 0.98686 0.98922 0.99901 1.02074 1.02294 1.05425 1.06339 1.07633 1.08393 1.09178 1.09405 1.09440 1.11520 1.12275 1.12712 1.12936 1.14886 1.17339 1.17507 1.23155 1.24191 1.32444 1.32955 1.39781 1.40421 1.46087 1.47460 1.72206 1.73772 5.84622 5.84935 5.87161 5.88172 5.88322 5.89417 5.89424 5.89614 5.90597 8.59533 8.68190 8.73556 22.36540 22.40482 22.41207 22.47934 22.48940 22.51543 22.56375 22.56460 22.62984 22.63081 22.65518 22.65706 31.45230 31.51927 31.52291 41.50840 41.51091 217.47267 217.55928 217.62133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl Cl O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.105657 0.132162 0.105826 -0.193267 -0.190380 0.030205 -0.065482 -0.036630 -0.371111 -0.371056 -0.344022 -0.343994 -0.278073 -0.275822 -0.686754 -0.686579 0.033635 0.017039 0.301521 -0.742912 0.213539 0.213591 0.213853 0.213899 0.197698 0.197556 0.197549 0.197411 0.230936 0.230841 0.230293 0.230175 0.213317 0.213314 0.219563 0.213447 0.213442 0.219614 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 Cl Cl O O N N N C C C C C C C C C C C C 0.105657 0.132162 0.105826 -0.193267 -0.190380 0.030205 -0.065482 -0.036630 0.056018 0.056696 0.051232 0.050966 0.183704 0.184645 -0.040560 -0.040077 0.033635 0.017039 0.301521 -0.742912 0.00000 7.52183449e-02 -1.03516173e-01 -1.17321916e-03 2.73151219e+02 -1.15623682e-01 1.82337200e+02 4.37585930e-02 9.21186547e-03 1.37244945e+02 -13.0836 -2.3735 -0.0023 -0.0017 0.0019 2.1455 6.5981 13.7642 19.5974 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.4807 9.6396 19.4829 30.5959 38.6767 50.6753 51.7454 83.9477 104.5885 106.0306 116.4686 120.0603 153.4616 158.5453 172.2855 185.1217 202.7252 219.8628 232.2164 238.3502 239.3904 242.4070 245.0409 295.3248 310.5682 333.2478 368.9761 390.3897 429.5797 470.6490 560.3499 617.2130 620.0631 645.7250 705.7045 737.6009 740.2035 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