Gaussian 09 GINC-KIMIK2133 CBGUSER 000037517 EM64L-G09RevD.01 6-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 317.06339999999983 0 1 AuxInfo=1/0/N:15,16,21,17,18,9,12,20,19,14,11,13,10,2,1,8,6,7,4,5,3/E:(1,2)(4,5)(8,9)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:34ClClO1O1O1NNNCC3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s7;s4s7s9;s8;s5s6s8;s7;s12;s12;s14;s14;s1s18;s2s17;s19s20;s9;s9;s12;s8;s15;s15;s15;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28078.inp" -scrdir="/scratch/" chk=000037517.chk nprocshared=8 mem=31GB #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 000037517 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 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 2 2 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 19 20 10 11 13 9 10 13 10 11 14 12 13 25 11 22 23 15 16 24 17 18 26 27 28 29 30 31 20 32 19 33 21 21 34 1.721 1.7212 1.2254 1.2245 1.2336 1.4416 1.4329 1.4176 1.3994 1.385 1.432 1.4441 1.3896 1.0145 1.5037 1.0931 1.0932 1.5231 1.5237 1.0967 1.3969 1.397 1.095 1.0958 1.0955 1.0955 1.0949 1.0958 1.3949 1.0861 1.395 1.0862 1.395 1.3948 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 10 11 12 12 13 6 6 6 11 11 22 3 3 6 4 4 7 8 8 8 15 15 16 5 5 6 7 7 17 12 12 12 26 26 27 12 12 12 29 29 30 14 14 20 14 14 19 1 1 18 2 2 17 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 10 13 13 11 14 14 13 25 25 11 22 23 22 23 23 6 7 7 7 9 9 15 16 24 16 24 24 6 8 8 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 20 32 32 19 33 33 18 21 21 17 21 21 20 34 34 110.5741 119.0285 130.397 110.563 124.6992 124.7375 122.4279 118.1919 119.1662 103.0693 109.9251 109.9871 111.2818 111.2691 111.0331 124.7015 128.2222 107.0179 129.7921 121.4168 108.7652 110.3383 110.543 108.2558 111.2401 108.2125 108.1463 122.8949 123.1725 113.9326 120.1246 120.173 119.7024 110.9583 111.2207 111.0157 108.1535 107.9063 107.4344 110.7166 110.9858 111.3096 108.049 107.4811 108.1558 120.1491 121.2011 118.6171 120.1504 121.1797 118.6361 119.983 120.0219 119.9951 120.0038 119.987 120.0092 119.9937 119.9994 120.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 13 13 13 9 9 13 13 9 9 10 10 11 11 14 14 10 10 14 14 10 10 11 11 13 13 13 25 25 25 12 12 25 25 6 6 22 22 23 23 8 8 8 16 16 16 24 24 24 8 8 8 15 15 15 24 24 24 7 7 18 18 7 7 17 17 14 14 32 32 14 14 33 33 1 1 18 18 2 2 17 17 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 11 22 23 11 22 23 3 7 3 7 5 8 5 8 3 6 3 6 4 9 4 9 17 18 17 18 15 16 24 15 16 24 5 6 5 6 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 20 32 20 32 19 33 19 33 2 21 2 21 1 21 1 21 20 34 20 34 19 34 19 34 -0.9215 -119.6384 117.8093 179.2979 60.5811 -61.9713 -176.3422 1.0714 3.4058 -179.1806 -0.2723 179.6981 179.9975 -0.0321 176.5307 -0.7626 -3.2457 179.4609 178.3219 0.1894 -1.9018 179.9658 149.7429 -30.2745 -30.0024 149.9802 -88.3063 148.2232 29.9397 86.3298 -37.1407 -155.4242 0.0032 -179.9672 -174.5826 5.447 -177.8691 0.4495 -60.1019 118.2167 64.297 -117.3844 178.9019 -60.6583 58.9115 -58.0331 62.4066 -178.0236 60.6293 -178.9309 -59.3611 -58.0947 -178.0848 61.394 178.9577 58.9677 -61.5535 60.2555 -59.7345 179.7443 179.9919 -2.1144 0.0092 177.903 -179.9924 -2.1358 -0.0098 177.8468 179.9893 -0.0044 2.0416 -177.9521 -179.9574 0.0055 2.1319 -177.9052 179.9623 -0.0224 -0.0006 -179.9853 -179.9937 -0.0089 0.0 179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 12880 NPrTT= 64739 LenC2= 10514 LenP2D= 32844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00179 0.00383 0.00464 0.00922 0.01215 0.01396 0.01484 0.01650 0.01708 0.01947 0.02119 0.02134 0.02149 0.02155 0.02156 0.02157 0.02161 0.02171 0.02347 0.02936 0.04152 0.04356 0.04566 0.04703 0.05382 0.05538 0.05637 0.05714 0.05724 0.06244 0.07265 0.08825 0.10122 0.15507 0.15882 0.15984 0.16000 0.16002 0.16010 0.16016 0.16045 0.16085 0.16171 0.16812 0.17260 0.18165 0.22077 0.23313 0.23525 0.23890 0.24332 0.24640 0.24926 0.25000 0.25005 0.25072 0.25162 0.27883 0.28130 0.30110 0.30522 0.31620 0.33052 0.33485 0.34080 0.34165 0.34176 0.34200 0.34242 0.34278 0.34411 0.34485 0.34709 0.35141 0.35168 0.35471 0.37825 0.39309 0.39433 0.40568 0.41708 0.42530 0.44117 0.44948 0.45230 0.46240 0.46456 0.46799 0.47291 0.48418 0.51073 0.56686 0.82094 0.91947 0.96629 RFO step: Lambda=-4.25962871D-08. 1 2 0.00072255 0.00000025 0.00000012 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.43727 3.43596 2.38123 2.36048 2.39026 2.77614 2.63521 2.73934 2.72214 2.70063 2.71919 2.80611 2.58289 1.94653 2.88563 2.08539 2.08537 2.92296 2.91168 2.09011 2.68102 2.68046 2.08850 2.08919 2.08499 2.08705 2.08546 2.09166 2.65489 2.05978 2.65429 2.05960 2.66036 2.66065 2.06367 1.95997 2.08996 2.23325 1.93022 2.16397 2.18900 2.11309 2.10033 2.06916 1.80397 1.95385 1.95144 1.93765 1.94049 1.87737 2.21268 2.20300 1.86750 2.21367 2.20642 1.86308 1.93561 1.89869 1.86136 1.96092 1.88932 1.91529 2.06589 2.20592 2.01134 2.08215 2.09464 2.10632 1.92381 1.93438 1.92631 1.88997 1.88838 1.89992 1.94301 1.91963 1.93861 1.88877 1.89308 1.87884 2.06406 2.11384 2.10507 2.06369 2.11331 2.10590 2.06731 2.06744 2.14843 2.06803 2.06753 2.14761 2.03622 2.12377 2.12319 0.00502 -2.08150 2.09371 -3.13556 1.06110 -1.04687 -3.13864 -0.00100 0.00184 3.13948 -0.01161 3.12224 3.13117 -0.01816 3.13377 -0.00389 -0.00795 3.13757 -3.13678 0.00695 0.00495 -3.13450 2.65783 -0.49630 -0.48392 2.64514 -1.39977 2.71833 0.65364 1.70395 -0.46113 -2.52582 -0.02519 3.12486 -3.12958 0.02048 3.13665 -0.00707 -1.04891 2.09056 1.04045 -2.10326 3.09206 -1.09906 1.00711 -1.06198 1.03008 3.13626 1.05578 -3.13534 -1.02917 -1.01558 -3.10897 1.09603 3.11761 1.02423 -1.05396 1.01478 -1.07860 3.12639 3.12957 0.01026 0.00059 -3.11872 -3.13645 0.03023 -0.00757 -3.12407 -3.14149 0.00529 -0.02207 3.12472 -3.13736 0.00933 -0.02075 3.12595 -3.14026 0.00078 -0.00377 3.13727 -3.14018 0.00197 -0.00377 3.13837 -0.00001 -0.00001 0.00002 0.00009 0.00001 0.00003 -0.00001 0.00003 0.00002 0.00004 0.00003 0.00000 0.00000 0.00001 0.00004 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00002 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 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00003 -0.00011 0.00005 0.00005 0.00015 0.00001 0.00006 -0.00001 0.00001 0.00004 0.00001 0.00010 0.00004 0.00000 0.00001 0.00003 0.00003 0.00002 0.00003 0.00002 0.00004 0.00003 0.00003 0.00002 0.00004 0.00004 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00004 -0.00006 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00007 -0.00019 0.00007 0.00001 0.00004 -0.00002 -0.00001 -0.00003 0.00007 -0.00004 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00011 -0.00011 0.00006 -0.00003 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00004 0.00001 -0.00005 -0.00004 0.00002 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00016 0.00036 0.00027 0.00034 0.00054 0.00045 0.00007 -0.00009 -0.00013 -0.00029 0.00001 0.00001 0.00022 0.00022 -0.00018 -0.00002 -0.00014 0.00003 0.00006 0.00011 0.00001 0.00007 0.00003 0.00005 0.00008 0.00011 -0.00019 -0.00022 -0.00018 -0.00022 -0.00025 -0.00021 -0.00011 -0.00011 -0.00009 -0.00008 -0.00011 -0.00016 -0.00016 -0.00021 -0.00022 -0.00027 -0.00023 -0.00021 -0.00022 -0.00024 -0.00021 -0.00023 -0.00024 -0.00022 -0.00024 -0.00044 -0.00048 -0.00047 -0.00046 -0.00050 -0.00048 -0.00047 -0.00051 -0.00049 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00001 0.00008 0.00008 0.00008 0.00008 0.00009 0.00008 0.00008 0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 0.00001 0.00004 0.00005 0.00003 -0.00004 -0.00001 0.00002 0.00002 0.00007 -0.00001 -0.00001 0.00002 0.00005 0.00000 0.00000 0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00007 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00007 -0.00003 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00007 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00004 0.00003 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00007 -0.00004 -0.00003 -0.00010 -0.00002 -0.00002 0.00018 0.00026 0.00026 -0.00004 0.00013 -0.00035 -0.00018 0.00002 0.00001 0.00035 0.00034 0.00005 -0.00011 0.00002 -0.00015 0.00015 0.00005 0.00019 0.00009 -0.00085 -0.00081 -0.00089 -0.00085 0.00040 0.00044 0.00043 0.00037 0.00041 0.00041 0.00009 0.00009 0.00011 0.00011 -0.00008 0.00002 -0.00012 -0.00002 -0.00010 0.00000 -0.00008 -0.00008 -0.00006 -0.00010 -0.00011 -0.00009 -0.00012 -0.00013 -0.00011 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00007 -0.00006 0.00008 0.00001 0.00014 0.00003 0.00008 0.00006 0.00001 0.00002 0.00002 0.00015 0.00004 0.00000 0.00005 0.00006 0.00003 0.00000 0.00001 0.00002 0.00004 0.00003 0.00003 0.00002 0.00005 0.00008 0.00001 0.00006 0.00003 0.00004 0.00003 0.00004 0.00004 0.00000 -0.00004 0.00006 -0.00012 0.00006 -0.00003 0.00006 -0.00003 -0.00001 0.00002 0.00007 -0.00024 0.00014 0.00002 0.00005 -0.00003 -0.00002 -0.00007 0.00014 -0.00007 0.00004 -0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00002 0.00010 -0.00009 0.00005 -0.00009 0.00004 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00003 -0.00007 0.00003 0.00003 -0.00006 0.00008 -0.00004 -0.00004 0.00006 0.00034 0.00025 0.00052 0.00080 0.00071 0.00004 0.00004 -0.00047 -0.00047 0.00003 0.00002 0.00057 0.00057 -0.00013 -0.00013 -0.00012 -0.00012 0.00021 0.00017 0.00021 0.00016 -0.00082 -0.00076 -0.00081 -0.00075 0.00020 0.00022 0.00025 0.00015 0.00017 0.00020 -0.00003 -0.00002 0.00002 0.00003 -0.00018 -0.00013 -0.00028 -0.00023 -0.00032 -0.00027 -0.00030 -0.00029 -0.00029 -0.00034 -0.00032 -0.00032 -0.00037 -0.00035 -0.00035 -0.00046 -0.00052 -0.00048 -0.00048 -0.00053 -0.00049 -0.00047 -0.00052 -0.00048 -0.00002 -0.00003 -0.00008 -0.00009 -0.00004 -0.00005 0.00002 0.00001 0.00007 0.00008 0.00008 0.00009 0.00005 0.00005 0.00006 0.00006 -0.00006 -0.00003 -0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 3.43725 3.43594 2.38124 2.36056 2.39020 2.77622 2.63522 2.73948 2.72218 2.70071 2.71925 2.80612 2.58291 1.94655 2.88578 2.08544 2.08537 2.92301 2.91174 2.09014 2.68102 2.68047 2.08852 2.08923 2.08502 2.08708 2.08548 2.09171 2.65497 2.05980 2.65435 2.05963 2.66040 2.66068 2.06371 1.96001 2.08996 2.23322 1.93028 2.16385 2.18906 2.11306 2.10039 2.06913 1.80396 1.95388 1.95151 1.93741 1.94063 1.87739 2.21273 2.20297 1.86748 2.21360 2.20656 1.86302 1.93565 1.89865 1.86139 1.96091 1.88934 1.91527 2.06587 2.20603 2.01126 2.08221 2.09455 2.10636 1.92379 1.93438 1.92630 1.88998 1.88838 1.89993 1.94302 1.91963 1.93861 1.88881 1.89307 1.87880 2.06406 2.11387 2.10504 2.06370 2.11332 2.10589 2.06735 2.06747 2.14836 2.06806 2.06757 2.14755 2.03630 2.12373 2.12315 0.00508 -2.08116 2.09396 -3.13504 1.06190 -1.04616 -3.13860 -0.00097 0.00137 3.13900 -0.01158 3.12226 3.13174 -0.01760 3.13365 -0.00402 -0.00807 3.13745 -3.13656 0.00712 0.00516 -3.13435 2.65701 -0.49706 -0.48472 2.64439 -1.39957 2.71855 0.65390 1.70410 -0.46096 -2.52562 -0.02522 3.12484 -3.12956 0.02050 3.13647 -0.00720 -1.04919 2.09032 1.04013 -2.10354 3.09175 -1.09935 1.00682 -1.06232 1.02976 3.13594 1.05541 -3.13570 -1.02952 -1.01605 -3.10949 1.09555 3.11714 1.02369 -1.05445 1.01432 -1.07913 3.12591 3.12955 0.01023 0.00052 -3.11881 -3.13650 0.03018 -0.00755 -3.12407 -3.14142 0.00536 -0.02198 3.12480 -3.13731 0.00939 -0.02069 3.12601 -3.14032 0.00075 -0.00383 3.13724 -3.14018 0.00193 -0.00378 3.13833 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.003972 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.297404e-08 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 4 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 19 20 10 11 13 9 10 13 10 11 14 12 13 25 11 22 23 15 16 24 17 18 26 27 28 29 30 31 20 32 19 33 21 21 34 1.8189 1.8182 1.2601 1.2491 1.2649 1.4691 1.3945 1.4496 1.4405 1.4291 1.4389 1.4849 1.3668 1.0301 1.527 1.1035 1.1035 1.5468 1.5408 1.106 1.4187 1.4184 1.1052 1.1056 1.1033 1.1044 1.1036 1.1069 1.4049 1.09 1.4046 1.0899 1.4078 1.408 1.092 -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 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 9 9 10 10 10 11 12 12 13 6 6 6 11 11 22 3 3 6 4 4 7 8 8 8 15 15 16 5 5 6 7 7 17 12 12 12 26 26 27 12 12 12 29 29 30 14 14 20 14 14 19 1 1 18 2 2 17 19 19 20 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 10 13 13 11 14 14 13 25 25 11 22 23 22 23 23 6 7 7 7 9 9 15 16 24 16 24 24 6 8 8 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 20 32 32 19 33 33 18 21 21 17 21 21 20 34 34 112.298 119.7459 127.9561 110.5932 123.9862 125.4206 121.0712 120.3401 118.5541 103.36 111.9476 111.8095 111.0191 111.1819 107.5656 126.7771 126.2224 107.0 126.8342 126.4188 106.7469 110.9025 108.787 106.6479 112.3523 108.2503 109.7382 118.3667 126.3902 115.2414 119.2987 120.0141 120.6833 110.226 110.8319 110.3693 108.2871 108.1964 108.8575 111.326 109.9866 111.0742 108.2185 108.4656 107.6493 118.262 121.1141 120.6114 118.241 121.084 120.6592 118.4482 118.4555 123.0957 118.4897 118.4608 123.0489 116.6667 121.6831 121.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 10 13 13 13 9 9 13 13 9 9 10 10 11 11 14 14 10 10 14 14 10 10 11 11 13 13 13 25 25 25 12 12 25 25 6 6 22 22 23 23 8 8 8 16 16 16 24 24 24 8 8 8 15 15 15 24 24 24 7 7 18 18 7 7 17 17 14 14 32 32 14 14 33 33 1 1 18 18 2 2 17 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 11 22 23 11 22 23 3 7 3 7 5 8 5 8 3 6 3 6 4 9 4 9 17 18 17 18 15 16 24 15 16 24 5 6 5 6 4 7 4 7 4 7 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 20 32 20 32 19 33 19 33 2 21 2 21 1 21 1 21 20 34 20 34 19 34 19 0.2876 -119.2612 119.9607 -179.6544 60.7968 -59.9813 -179.8307 -0.0574 0.1054 179.8787 -0.6654 178.8912 179.4027 -1.0407 179.5521 -0.2228 -0.4555 179.7696 -179.724 0.3984 0.2837 -179.5939 152.2823 -28.4358 -27.7264 151.5555 -80.2008 155.749 37.4511 97.6293 -26.4209 -144.7188 -1.4435 179.0412 -179.3115 1.1732 179.7166 -0.4051 -60.0982 119.78 59.6135 -120.5082 177.1617 -62.9717 57.7031 -60.8472 59.0193 179.6942 60.4915 -179.6419 -58.967 -58.1885 -178.1306 62.7979 178.626 58.6839 -60.3876 58.1427 -61.7995 179.129 179.311 0.5877 0.034 -178.6892 -179.7055 1.732 -0.4337 -178.9963 -179.9942 0.303 -1.2643 179.033 -179.7577 0.5347 -1.1888 179.1036 -179.9238 0.0447 -0.2162 179.7523 -179.9189 0.1126 -0.2161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.06339999999983 AuxInfo=1/0/N:15,16,21,17,18,9,12,20,19,14,11,13,10,2,1,8,6,7,4,5,3/E:(1,2)(4,5)(8,9)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:34ClClO1O1O1NNNCC3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s7;s4s7s9;s8;s5s6s8;s7;s12;s12;s14;s14;s1s18;s2s17;s19s20;s9;s9;s12;s8;s15;s15;s15;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397251 0.000000 5.030563 6.829774 0.000000 6.851766 5.043912 4.639779 0.000000 9.075229 9.557053 4.273611 5.173121 0.000000 6.880710 7.353386 2.356761 3.476718 2.330391 0.000000 5.152424 5.152048 2.362606 2.363964 4.578877 2.277114 0.000000 7.692267 9.266774 2.784253 5.826883 2.308386 2.353469 4.258127 0.000000 7.421200 6.948821 3.536299 2.383243 2.796143 1.441638 2.349266 3.686630 0.000000 5.489827 6.392081 1.225436 3.484651 3.690787 1.432930 1.399369 2.915445 2.362944 0.000000 6.380614 5.483250 3.477279 1.224487 4.236919 2.306443 1.384988 4.638007 1.503657 2.288645 0.000000 8.876020 10.692123 4.101804 7.187076 2.845066 3.718286 5.701863 1.444082 4.941064 4.355883 6.023871 0.000000 7.914599 8.744503 3.050764 4.767774 1.233580 1.417588 3.670031 1.389617 2.463983 2.587612 3.662119 2.483660 0.000000 4.003183 4.003341 2.981107 2.994163 5.987562 3.664339 1.432014 5.409783 3.737678 2.508072 2.495820 6.840591 5.015654 0.000000 9.241882 11.469570 4.850067 7.803808 3.463908 4.457429 6.388140 2.436029 5.595487 5.091322 6.680496 1.523128 3.272211 7.501668 0.000000 8.961826 11.121699 4.455064 8.163682 4.216974 4.724816 6.419765 2.439520 6.051021 5.032940 6.962092 1.523693 3.698197 7.377975 2.514576 0.000000 4.510839 2.703643 4.270620 2.959794 6.935928 4.682543 2.451468 6.606997 4.421068 3.710487 2.985466 8.043655 6.077180 1.396851 8.782645 8.577666 0.000000 2.703295 4.510886 2.947761 4.288083 6.640266 4.349454 2.452166 5.630688 4.752571 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1.089990 3.457796 3.896915 2.172875 3.453607 4.885476 4.512609 8.575457 6.493475 10.181123 9.105198 8.880015 8.647364 10.044218 8.930665 0.000000 2.903363 5.715789 2.290922 4.867906 6.221465 4.058851 2.719139 4.937110 4.795372 2.732217 4.077199 6.255869 5.059106 2.190013 6.756157 6.521553 3.457586 1.089893 2.173017 3.897569 3.453841 5.334762 5.672244 7.021035 4.113956 7.805827 6.275609 6.865388 6.504776 7.587583 5.999786 4.367529 0.000000 2.925759 2.924976 6.241784 6.267842 9.893117 7.560074 5.376296 8.985620 7.677627 6.302861 6.306071 10.382301 8.857938 3.937419 11.044210 10.561019 3.462260 3.462448 2.188469 2.188264 1.092047 8.293359 8.310075 11.003310 8.201851 12.101838 10.623852 11.089073 10.293826 11.645360 10.088787 4.354660 4.355049 0.000000 0.4221073 0.1189571 0.0968598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 231 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 64739 LenC2= 10469 LenP2D= 32625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 232 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1811.40486800551 -1810.91269849954 0.492169505973 -1811.71350524845 -0.800806748909 -1811.93571085139 -0.222205602940 -1811.95992458193 -0.024213730546 -1811.98148083361 -0.021556251682 -1811.98365500834 -0.002174174723 -1811.98378576800 -0.000130759664 -1811.98380961467 -0.000023846667 -1811.98381133015 -0.000001715488 -1811.98390921546 -0.000097885305 -1811.98390906756 0.000000147903 -1811.98390938155 -0.000000313992 -1811.98390964908 -0.000000267536 -1811.98390968296 -0.000000033877 -1811.98390968397 -0.000000001011 -1811.98390968401 -0.000000000041 -1811.98390968397 0.000000000047 -1811.98390968 18 1.806649087917e+03 -8.024526442312e+03 2.527395614445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429051. IVT= 212658 IEndB= 212658 NGot= 4160749568 MDV= 3652417530 LenX= 3652417530 LenY= 3652353585 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.79427963e-01 -8.13979974e-01 -1.25019592e-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 17 17 8 8 8 7 7 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 0.005192780 -0.039706180 0.011722944 0.032329777 0.022082395 -0.013296632 0.000195341 -0.044620290 -0.005810964 0.037872521 0.024160032 0.004957184 -0.017825600 0.039216762 0.005161401 0.017801223 -0.012534282 -0.000514685 0.019717253 -0.007975688 -0.000930221 0.016478112 0.015322670 0.000144071 -0.007547893 -0.003119914 -0.000209194 -0.036870664 0.029164579 -0.000434141 -0.023123591 0.016029013 0.005128392 -0.015441326 0.000515689 -0.000700388 0.002233467 -0.058929981 -0.009662843 -0.003503728 -0.002065673 -0.000774696 -0.004740472 0.000354492 0.009222813 0.003284685 -0.001978013 -0.006263798 0.000702637 0.018833788 -0.010254975 -0.011859993 -0.012937726 0.011051243 -0.005388326 0.035091211 -0.011017981 -0.028784858 -0.019023793 0.012551332 0.017937323 -0.008498603 -0.000706093 -0.000050032 0.009031851 0.003567646 -0.000762581 0.009353724 -0.000803048 -0.001005332 0.006268552 -0.001039454 0.009560632 -0.005627505 -0.003018937 -0.006557468 -0.001847971 -0.000071207 0.003169944 -0.006238903 0.001717523 0.000133535 0.005236997 0.002896017 0.001674127 0.001320015 -0.006033258 -0.005234099 -0.001233775 0.000525261 0.002738586 -0.006646936 0.002861202 -0.001930866 0.004355777 0.001185248 -0.004615756 -0.001417834 -0.000976756 0.004220644 -0.001934480 -0.000173004 0.058929981 0.014892982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1812.00774658407 -1812.00775913653 -0.000012552450 -1812.00775888423 0.000000252298 -1812.00775922869 -0.000000344463 -1812.00775924484 -0.000000016153 -1812.00775925202 -0.000000007172 -1812.00775925235 -0.000000000330 -1812.00775925236 -0.000000000015 -1812.00775925240 -0.000000000038 -1812.00775925 9 1.805326804051e+03 -7.974578978894e+03 2.503348189115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429051. IVT= 212658 IEndB= 212658 NGot= 4160749568 MDV= 3652417530 LenX= 3652417530 LenY= 3652353585 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.719045 -100.718421 -18.794677 -18.792558 -18.755381 -14.102230 -14.086498 -14.037715 -10.082736 -10.056496 -10.052765 -9.996190 -9.992281 -9.992074 -9.984459 -9.955576 -9.945512 -9.941476 -9.941303 -9.902356 -9.893214 -9.198026 -9.197394 -7.023990 -7.023377 -7.009980 -7.009564 -7.009347 -7.008913 -1.032917 -1.002115 -0.982851 -0.937145 -0.888770 -0.864020 -0.839653 -0.805532 -0.772021 -0.734870 -0.712515 -0.703955 -0.692034 -0.651416 -0.632908 -0.616636 -0.583512 -0.558532 -0.557529 -0.543961 -0.506545 -0.498259 -0.493412 -0.479693 -0.462204 -0.446994 -0.442708 -0.420986 -0.416879 -0.413822 -0.412860 -0.408811 -0.405212 -0.398620 -0.385403 -0.379025 -0.374568 -0.370698 -0.358827 -0.356832 -0.352142 -0.343528 -0.327410 -0.318995 -0.318456 -0.311808 -0.287650 -0.281141 -0.279571 -0.276845 -0.263557 -0.253429 -0.241378 -0.240061 -0.237856 -0.231519 -0.096882 -0.085008 -0.068109 -0.049631 -0.039493 -0.006616 0.002237 0.048954 0.058450 0.068109 0.075216 0.083063 0.098550 0.099202 0.104753 0.108712 0.111335 0.130187 0.132874 0.136342 0.138946 0.147562 0.149908 0.157183 0.162460 0.170032 0.174441 0.178532 0.180806 0.192228 0.194528 0.200623 0.203694 0.212331 0.231624 0.240502 0.250516 0.261739 0.264401 0.265633 0.266628 0.278474 0.280618 0.284972 0.293230 0.294292 0.304017 0.306247 0.309226 0.324427 0.331670 0.334390 0.338673 0.342922 0.349280 0.355444 0.357643 0.375127 0.377066 0.381082 0.386178 0.393287 0.396952 0.411412 0.420030 0.429553 0.438024 0.452741 0.458066 0.470588 0.482734 0.485395 0.496398 0.501966 0.514630 0.550208 0.555109 0.562879 0.580039 0.596248 0.599856 0.605694 0.624463 0.627187 0.648700 0.658961 0.663003 0.678444 0.684602 0.686120 0.689432 0.721911 0.730615 0.738841 0.753195 0.774768 0.784627 0.793779 0.815141 0.818418 0.832082 0.851892 0.872924 0.876810 0.896693 0.911529 0.919306 0.933468 0.940051 0.959434 0.976188 0.978422 0.996851 1.006969 1.012292 1.036281 1.046762 1.050394 1.072068 1.076344 1.101635 1.108680 1.118267 1.153355 1.176635 1.206536 1.228824 1.245425 1.266305 1.295850 1.325731 1.376488 1.400785 1.454863 1.482094 1.624522 1.653767 1.705829 5.855481 5.865864 5.884844 5.893361 5.898516 5.904267 8.762878 8.846888 22.236769 22.341236 22.375918 22.391187 22.491535 22.500648 22.522108 22.558603 22.618975 22.622593 22.626407 22.663891 22.747513 31.441535 31.478630 31.499575 41.497943 41.506841 41.548086 217.658067 217.758596 137.016866 137.016865 29.117150 29.116735 29.117557 22.044285 22.044099 22.044740 15.958371 15.956700 15.959297 15.957112 15.956149 15.956155 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97475 1.01010 1.09063 0.92977 1.80324 1.78276 1.80140 0.22712 0.22886 0.22783 0.93109 0.66905 0.90160 0.96095 0.58032 0.95286 0.74384 1.22401 0.97476 1.01009 1.09095 0.92976 1.78961 1.79693 1.80083 0.22825 0.22765 0.22787 0.75704 0.85043 0.89448 0.70447 0.84474 0.94157 1.13250 0.85920 0.97111 0.86692 1.29160 1.02791 1.06772 0.43125 0.22498 0.39251 1.13254 0.85912 0.97970 0.85659 1.19947 1.15937 1.01321 0.31798 0.31085 0.35519 1.13251 0.85919 0.97131 0.86372 1.19260 1.11815 1.07200 0.36454 0.30691 0.40150 1.15917 0.83103 0.82200 0.71151 0.96701 0.96128 1.16909 0.13756 0.08702 0.42038 1.15921 0.83097 0.82253 0.75565 0.96571 0.98372 1.13475 0.15664 0.10654 0.44120 1.15915 0.83113 0.82295 0.73185 0.98515 0.97523 1.15731 0.16135 0.12333 0.46537 1.17424 0.81418 0.73539 0.66900 0.86552 0.82225 0.98459 0.07376 0.06960 0.25407 1.17446 0.81435 0.79373 0.10821 0.84012 0.86991 0.79084 0.13710 0.03441 0.14753 1.17455 0.81408 0.79356 0.24119 0.91661 0.82640 0.73707 0.06390 0.10017 0.14813 1.17439 0.81420 0.73664 0.53510 0.75319 0.92487 0.89899 0.04538 0.07608 0.05556 1.17446 0.81442 0.79158 0.11918 0.82183 0.88264 0.79868 0.08131 0.04675 0.15804 1.17437 0.81413 0.76467 0.29697 0.81753 0.92106 0.83864 -0.10549 -0.18480 0.15789 1.17426 0.81434 0.72703 0.68194 0.91102 0.92955 0.86668 0.19456 0.22967 0.13741 1.17424 0.81433 0.72410 0.70312 0.92847 0.87860 0.90625 0.23801 0.14870 0.19284 1.17431 0.81402 0.74994 0.54970 0.88504 0.96050 0.79232 -0.01630 0.19973 0.21019 1.17431 0.81402 0.75017 0.55090 0.93775 0.90543 0.79529 0.06265 0.10317 0.21693 1.17449 0.81395 0.74837 0.66427 0.94906 0.76363 0.82501 -0.05025 -0.03899 0.22655 1.17449 0.81395 0.74819 0.66619 0.83304 0.88503 0.81948 -0.05062 -0.03566 0.22444 1.17435 0.81405 0.75164 0.53498 0.94114 0.88960 0.79745 0.14379 0.01755 0.19062 0.50180 0.20355 0.50193 0.20488 0.51348 0.24318 0.47404 0.15904 0.50953 0.27626 0.50932 0.28443 0.50928 0.24043 0.50949 0.25686 0.50923 0.26530 0.50914 0.27871 0.50407 0.18446 0.50412 0.18675 0.50625 0.20696 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 Cl Cl O O O N N 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 -0.040174 -0.037279 -0.265699 -0.184016 -0.282437 -0.266048 -0.356913 -0.412809 -0.462602 0.289342 0.184354 -0.014402 0.311117 0.505028 -0.666453 -0.708649 -0.319468 -0.310611 -0.076088 -0.078521 -0.255183 0.294653 0.293193 0.243336 0.366928 0.214207 0.206249 0.250286 0.233651 0.225466 0.212153 0.311477 0.309124 0.286789 0.00000 -1.02113973e+00 -6.90552589e-01 -1.66662774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5955 -1.7552 -0.4236 3.1618 -138.2042 -145.9090 -135.8807 6.8970 1.2720 -1.9085 1.7938 -5.9110 4.1172 6.8970 1.2720 -1.9085 -192.1414 53.3883 7.7403 -71.3222 -66.5581 -13.4990 -61.8382 27.0470 -7.3191 -3.4330 -10298.1231 -2797.4696 -445.0814 227.2281 167.4145 34.5608 14.3327 78.4155 56.9442 -2295.6178 -1865.5319 -520.0671 37.4159 4.5173 5.2766 0 -1812.0077593 6.119E-9 1.917E-5 1.3336488,-4.3947081,3.0610593,5.1277865,0.9456761,-1.4189294 C01 [X(C13H13Cl2N3O3)] -1.0211397 -0.6905526 -0.1666628 @ -0.000003433 0.000004350 -0.000000027 -0.000005754 -0.000008505 -0.000000250 0.000005483 -0.000020845 -0.000000597 0.000072186 0.000052296 -0.000002163 0.000005686 0.000017154 -0.000000747 0.000039346 -0.000023910 0.000030437 -0.000002450 0.000007946 -0.000004796 0.000001231 -0.000009762 -0.000006867 -0.000040512 0.000016524 -0.000042942 -0.000035596 -0.000011334 -0.000020393 -0.000037717 -0.000005117 0.000026255 0.000010722 0.000028615 0.000008686 -0.000037047 -0.000013807 -0.000020770 0.000042266 -0.000021652 0.000000092 -0.000013833 -0.000003030 0.000017007 -0.000005505 -0.000004793 -0.000014861 -0.000036122 0.000007838 -0.000006057 -0.000031366 0.000017261 0.000002492 0.000015620 -0.000050962 0.000009888 0.000055490 0.000001725 -0.000013806 -0.000020714 0.000011868 0.000001135 0.000017932 0.000005525 0.000013878 -0.000006783 0.000006762 0.000003250 -0.000004634 0.000007364 -0.000005717 0.000012494 -0.000000609 0.000006035 -0.000007235 0.000006338 -0.000001252 0.000004755 -0.000004876 0.000004690 0.000002911 0.000013678 0.000005073 0.000001732 0.000002867 -0.000004299 -0.000009294 -0.000003072 0.000008738 0.000004824 -0.000009538 0.000011054 0.000004154 0.000000021 -0.000004635 -0.000008881 -0.000006642 0.000002514 0.000010042 -0.000009680 -0.000001045 317.06339999999983 AuxInfo=1/0/N:15,16,21,17,18,9,12,20,19,14,11,13,10,2,1,8,6,7,4,5,3/E:(1,2)(4,5)(8,9)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:34ClClO1O1O1NNNCC3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s7;s4s7s9;s8;s5s6s8;s7;s12;s12;s14;s14;s1s18;s2s17;s19s20;s9;s9;s12;s8;s15;s15;s15;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037517 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13Cl2N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.06339999999983 0 1 AuxInfo=1/0/N:15,16,21,17,18,9,12,20,19,14,11,13,10,2,1,8,6,7,4,5,3/E:(1,2)(4,5)(8,9)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:34ClClO1O1O1NNNCC3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s7;s4s7s9;s8;s5s6s8;s7;s12;s12;s14;s14;s1s18;s2s17;s19s20;s9;s9;s12;s8;s15;s15;s15;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29684.inp" -scrdir="/scratch/" chk=000037517-Freq.chk nprocshared=8 mem=31GB #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 000037517 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 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 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 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 3 3 0 0 0 2 2 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 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| 0.000071 0.000026 0.087577 0.020392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.079229e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.8962030476 252 580 252 85 85 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 34 34 34 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 0 317.06339999999983 AuxInfo=1/0/N:15,16,21,17,18,9,12,20,19,14,11,13,10,2,1,8,6,7,4,5,3/E:(1,2)(4,5)(8,9)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:34ClClO1O1O1NNNCC3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s7;s4s7s9;s8;s5s6s8;s7;s12;s12;s14;s14;s1s18;s2s17;s19s20;s9;s9;s12;s8;s15;s15;s15;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550355 0.000000 5.023334 6.958255 0.000000 6.980605 5.048439 4.734855 0.000000 9.120832 9.656298 4.288363 5.262052 0.000000 6.930918 7.452861 2.374134 3.567708 2.333137 0.000000 5.249801 5.240775 2.410000 2.396459 4.579615 2.279091 0.000000 7.696829 9.375895 2.776671 5.941752 2.349347 2.378926 4.285253 0.000000 7.534491 7.067195 3.596388 2.481298 2.784221 1.469073 2.373128 3.732763 0.000000 5.571367 6.527373 1.260093 3.566689 3.654181 1.394493 1.440497 2.893453 2.378523 0.000000 6.530687 5.574592 3.573094 1.249115 4.252925 2.350881 1.429112 4.710794 1.527009 2.359144 0.000000 8.911927 10.846219 4.140713 7.334295 2.894887 3.773813 5.768611 1.484932 5.005507 4.376708 6.124616 0.000000 7.943112 8.870476 3.043437 4.906619 1.264873 1.449596 3.698951 1.366806 2.524417 2.555887 3.740102 2.483579 0.000000 4.095467 4.095873 2.994688 3.016886 5.989074 3.663357 1.438932 5.416100 3.774789 2.542222 2.548835 6.890361 5.032201 0.000000 9.377075 11.641722 4.926728 7.919384 3.402678 4.480755 6.460057 2.497281 5.595672 5.125774 6.748425 1.546761 3.225260 7.581182 0.000000 8.898326 11.272939 4.468728 8.317821 4.317138 4.792642 6.483340 2.460236 6.146644 5.052485 7.080512 1.540796 3.718872 7.406758 2.565000 0.000000 4.626023 2.777887 4.325397 2.927701 6.957172 4.704380 2.466044 6.641499 4.466599 3.769388 3.017708 8.121618 6.124157 1.418737 8.876451 8.651105 0.000000 2.777667 4.626065 2.903028 4.345278 6.629073 4.336227 2.474752 5.603319 4.793580 3.013198 3.773758 7.000843 5.530947 1.418438 7.593337 7.321796 2.465481 0.000000 1.818923 4.075069 4.193475 5.276592 8.027714 5.724692 3.744728 6.944298 6.099917 4.397431 4.936541 8.310804 6.925390 2.422872 8.903958 8.509739 2.807103 1.404592 0.000000 4.075718 1.818230 5.253817 4.219685 8.294066 6.001547 3.739645 7.785237 5.853641 4.933231 4.401491 9.251075 7.395958 2.423663 9.992003 9.649506 1.404906 2.807838 2.396535 0.000000 2.780392 2.779973 5.247387 5.273161 8.807365 6.474399 4.284253 7.960975 6.591033 5.233885 5.237503 9.378572 7.785744 2.845372 10.048804 9.628649 2.472562 2.472698 1.407799 1.407953 0.000000 8.067939 7.703310 4.291640 2.852751 2.805505 2.141924 3.128048 4.119841 1.103541 3.132812 2.181374 5.250601 2.852815 4.465163 5.551771 6.549561 5.159376 5.399759 6.699517 6.511476 7.219781 0.000000 8.364411 7.411951 4.292796 2.852618 2.801424 2.140224 3.134550 4.103661 1.103532 3.135908 2.183414 5.240714 2.845101 4.475026 5.984997 6.368105 4.967509 5.599683 6.861118 6.371157 7.235421 1.780629 0.000000 9.745910 11.209551 4.817251 7.455959 2.591645 4.009118 6.153989 2.090309 5.038787 4.847209 6.304287 1.106037 2.609573 7.375620 2.165019 2.179094 8.505261 7.664706 9.001222 9.709682 9.973720 5.274644 5.050190 0.000000 6.775974 8.825582 1.965842 5.893106 3.241556 2.510534 3.918617 1.030059 3.976298 2.478733 4.644431 2.193469 2.067629 4.849664 3.123788 2.617782 6.137165 4.846000 6.131750 7.170416 7.213158 4.486873 4.475526 2.973792 0.000000 10.367086 12.716563 5.955058 8.960006 4.185692 5.513788 7.539469 3.452297 6.588414 6.192799 7.798370 2.189957 4.186673 8.664840 1.105188 2.826775 9.954630 8.661397 9.956456 11.070536 11.115388 6.519262 6.888365 2.506465 4.083662 0.000000 8.741571 11.476369 4.698887 8.044876 4.104956 4.689186 6.402832 2.790837 5.890074 5.075454 6.863187 2.197948 3.666638 7.382051 1.105553 2.821810 8.742360 7.202371 8.447621 9.759174 9.673141 5.846085 6.444451 3.093357 3.082880 1.791778 0.000000 9.590346 11.502180 5.116979 7.446353 2.870111 4.213360 6.268456 2.741423 5.106099 5.060793 6.349345 2.190393 2.984529 7.481775 1.103327 3.518877 8.724938 7.629678 8.982510 9.904595 10.063806 4.876036 5.501906 2.497696 3.509178 1.788949 1.796686 0.000000 8.815120 10.895691 4.382072 8.184549 4.518760 4.793999 6.345514 2.714703 6.118960 4.970739 6.970603 2.198070 3.866373 7.215788 3.528716 1.104419 8.367850 7.201372 8.344049 9.346063 9.376042 6.683942 6.217827 2.524951 2.752830 3.831722 3.842908 4.366076 0.000000 9.911885 12.372359 5.566183 9.325693 4.981215 5.777363 7.558834 3.421729 7.077514 6.128361 8.096585 2.180440 4.588956 8.505904 2.803747 1.103577 9.749097 8.410620 9.588251 10.752958 10.722079 7.409205 7.240830 2.527862 3.693990 2.614689 3.153695 3.814061 1.788777 0.000000 8.196114 11.073105 4.186222 8.433190 4.904469 4.983702 6.411147 2.749104 6.417581 4.984278 7.184259 2.196742 4.110650 7.180855 2.835300 1.106861 8.489447 6.890918 8.002484 9.380328 9.205966 6.815315 6.799337 3.106061 2.541071 3.203713 2.642206 3.840438 1.794231 1.784298 0.000000 5.715827 2.903368 4.852575 2.313340 6.829379 4.732778 2.705359 6.855809 4.196284 4.073608 2.736439 8.324721 6.156346 2.190683 9.117746 8.965132 1.089990 3.457797 3.896915 2.172876 3.453608 4.885475 4.512609 8.575457 6.493475 10.181123 9.105198 8.880016 8.647365 10.044219 8.930665 0.000000 2.903364 5.715788 2.290922 4.867906 6.221464 4.058850 2.719138 4.937110 4.795372 2.732216 4.077199 6.255869 5.059105 2.190013 6.756157 6.521552 3.457586 1.089892 2.173017 3.897569 3.453841 5.334761 5.672244 7.021034 4.113955 7.805827 6.275608 6.865388 6.504776 7.587583 5.999786 4.367529 0.000000 2.925758 2.924977 6.241783 6.267842 9.893117 7.560074 5.376295 8.985620 7.677627 6.302861 6.306072 10.382301 8.857938 3.937419 11.044210 10.561018 3.462260 3.462447 2.188469 2.188263 1.092047 8.293358 8.310075 11.003309 8.201850 12.101838 10.623851 11.089073 10.293826 11.645360 10.088787 4.354661 4.355049 0.000000 C13H13Cl2N3O3 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 0 317.06339999999983 AuxInfo=1/0/N:15,16,21,17,18,9,12,20,19,14,11,13,10,2,1,8,6,7,4,5,3/E:(1,2)(4,5)(8,9)(14,15)/CRV:3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1,21.1/rA:34ClClO1O1O1NNNCC3C3CC3C3CCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s3s6s7;s4s7s9;s8;s5s6s8;s7;s12;s12;s14;s14;s1s18;s2s17;s19s20;s9;s9;s12;s8;s15;s15;s15;s16;s16;s16;s17;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4221073 0.1189571 0.0968598 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= 12880 NPrTT= 64739 LenC2= 10469 LenP2D= 32625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.42D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 232 232 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1811.45327585038 -1810.79657179625 0.656704054131 -1811.58945566583 -0.792883869584 -1811.97261371506 -0.383158049228 -1811.97619693885 -0.003583223784 -1812.00532267305 -0.029125734201 -1812.00739901063 -0.002076337585 -1812.00763190782 -0.000232897192 -1812.00767056341 -0.000038655586 -1812.00767234385 -0.000001780439 -1812.00773869390 -0.000066350046 -1812.00773792536 0.000000768538 -1812.00773910104 -0.000001175683 -1812.00773916953 -0.000000068486 -1812.00773921746 -0.000000047937 -1812.00773921995 -0.000000002489 -1812.00773922017 -0.000000000215 -1812.00773922020 -0.000000000027 -1812.00773922022 -0.000000000023 -1812.00773922 19 1.805326884470e+03 -7.974579151618e+03 2.503348324880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429463. IVT= 213070 IEndB= 213070 NGot= 4160749568 MDV= 3652417118 LenX= 3652417118 LenY= 3652353173 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= 31878 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 4160748972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516226709. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.59D+02 1.00D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.21D+02 2.86D+00. 102 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.06D+00 1.38D-01. 102 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.21D-03 3.97D-03. 82 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.16D-07 5.19D-05. 20 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.38D-11 6.23D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 7.29D-15 9.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.003 -2.624 218.588 9.286 -1.780 102.672 410.923 -1.131 463.661 21.964 1.590 162.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2039.600S Sat May 6 23:40:36 2017 -100.71904 -100.71842 -18.79467 -18.79256 -18.75538 -14.10223 -14.08649 -14.03771 -10.08273 -10.05650 -10.05276 -9.99619 -9.99228 -9.99207 -9.98446 -9.95557 -9.94551 -9.94147 -9.94130 -9.90235 -9.89322 -9.19802 -9.19739 -7.02399 -7.02338 -7.00998 -7.00956 -7.00935 -7.00891 -1.03291 -1.00212 -0.98285 -0.93714 -0.88877 -0.86402 -0.83965 -0.80553 -0.77202 -0.73487 -0.71251 -0.70395 -0.69203 -0.65141 -0.63291 -0.61664 -0.58351 -0.55853 -0.55753 -0.54396 -0.50654 -0.49826 -0.49341 -0.47969 -0.46220 -0.44699 -0.44271 -0.42098 -0.41688 -0.41382 -0.41286 -0.40881 -0.40521 -0.39862 -0.38540 -0.37902 -0.37457 -0.37070 -0.35883 -0.35683 -0.35214 -0.34353 -0.32741 -0.31900 -0.31846 -0.31181 -0.28765 -0.28114 -0.27957 -0.27684 -0.26355 -0.25343 -0.24137 -0.24006 -0.23785 -0.23152 -0.09688 -0.08501 -0.06811 -0.04963 -0.03949 -0.00662 0.00224 0.04895 0.05845 0.06811 0.07522 0.08307 0.09855 0.09920 0.10475 0.10871 0.11134 0.13019 0.13287 0.13634 0.13895 0.14756 0.14990 0.15718 0.16245 0.17003 0.17444 0.17853 0.18079 0.19222 0.19453 0.20061 0.20368 0.21233 0.23161 0.24050 0.25050 0.26174 0.26440 0.26563 0.26663 0.27847 0.28062 0.28497 0.29322 0.29431 0.30401 0.30623 0.30923 0.32442 0.33167 0.33439 0.33868 0.34293 0.34928 0.35544 0.35764 0.37513 0.37705 0.38108 0.38618 0.39330 0.39695 0.41143 0.42005 0.42955 0.43802 0.45275 0.45806 0.47058 0.48273 0.48539 0.49639 0.50198 0.51463 0.55021 0.55512 0.56289 0.58003 0.59626 0.59986 0.60569 0.62446 0.62718 0.64871 0.65896 0.66301 0.67845 0.68460 0.68612 0.68943 0.72192 0.73062 0.73884 0.75320 0.77476 0.78463 0.79379 0.81515 0.81842 0.83208 0.85190 0.87291 0.87681 0.89669 0.91155 0.91931 0.93347 0.94004 0.95943 0.97620 0.97841 0.99686 1.00698 1.01229 1.03628 1.04674 1.05039 1.07205 1.07632 1.10164 1.10869 1.11826 1.15335 1.17663 1.20653 1.22881 1.24543 1.26630 1.29585 1.32574 1.37648 1.40078 1.45486 1.48211 1.62453 1.65376 1.70583 5.85546 5.86585 5.88484 5.89336 5.89851 5.90427 8.76288 8.84689 22.23677 22.34124 22.37592 22.39119 22.49154 22.50065 22.52211 22.55860 22.61898 22.62259 22.62641 22.66389 22.74751 31.44154 31.47863 31.49958 41.49795 41.50684 41.54809 217.65807 217.75860 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 Cl Cl O O O N N 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 -0.040183 -0.037276 -0.265749 -0.183990 -0.282464 -0.266001 -0.356928 -0.412757 -0.462730 0.289428 0.184341 -0.014472 0.311097 0.505052 -0.666469 -0.708583 -0.319407 -0.310609 -0.076088 -0.078522 -0.255206 0.294682 0.293221 0.243359 0.366916 0.214217 0.206256 0.250302 0.233641 0.225446 0.212134 0.311460 0.309091 0.286792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O O N N N C C C C C C C C C C C C C -0.040183 -0.037276 -0.265749 -0.183990 -0.282464 -0.266001 -0.356928 -0.045841 0.125174 0.289428 0.184341 0.228888 0.311097 0.505052 0.004306 -0.037362 -0.007948 -0.001518 -0.076088 -0.078522 0.031585 0.00000 -1.01823834e+00 6.82035531e-01 2.13372478e-01 2.68003473e+02 -2.62355184e+00 2.18587655e+02 9.28589035e+00 -1.77988736e+00 1.02672075e+02 -5.3757 -2.8763 0.0015 0.0024 0.0026 3.9130 12.2786 27.6842 40.4601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2378 27.6678 40.4477 53.0486 59.9872 98.0446 112.0730 125.0642 135.1138 154.3392 165.8717 196.1660 208.7751 212.4308 240.2689 248.8925 252.9202 266.6084 282.0968 302.5946 360.1251 385.7831 403.8977 409.0244 415.7587 447.7023 473.7603 491.1816 510.5641 538.0760 586.0136 603.2021 661.1574 684.5366 693.6071 708.5992 717.4336 732.3153 757.5734 771.6574 843.1823 860.6495 873.7791 875.9863 892.5379 921.7763 946.0277 958.8807 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