Gaussian 09 GINC-KIMIK2077 CBGUSER 000114545 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.49629999999985 0 1 AuxInfo=1/0/N:12,13,8,7,9,18,16,10,19,17,15,14,11,3,2,1,6,4,5/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClClOOO1CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s5;s4s6s10;s8;s10;s5;s1s14;s14;s2s16;s15;s3s17s18;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20644.inp" -scrdir="/scratch/" chk=000114545.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 16 17 18 18 15 17 19 9 11 10 14 11 8 9 20 21 12 22 23 24 25 11 13 26 27 28 29 30 31 32 15 16 18 17 33 19 19 34 1.7076 1.7148 1.7104 1.465 1.3757 1.4578 1.3729 1.2008 1.5339 1.5241 1.1095 1.1098 1.5263 1.108 1.1085 1.1044 1.1042 1.5404 1.5146 1.1143 1.0967 1.0967 1.096 1.1009 1.097 1.1036 1.418 1.398 1.3908 1.3977 1.0954 1.398 1.4029 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 8 8 8 9 9 20 7 7 7 12 12 22 4 4 4 7 7 24 5 5 5 11 11 13 4 4 6 8 8 8 27 27 28 10 10 10 30 30 31 5 5 15 1 1 14 14 14 17 2 2 16 15 15 19 3 3 17 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 14 9 20 21 20 21 21 12 22 23 22 23 23 7 24 25 24 25 25 11 13 26 13 26 26 6 10 10 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 14 18 18 17 33 33 16 19 19 19 34 34 17 18 18 118.7278 119.2419 111.0098 110.1393 110.2012 109.8895 110.1014 105.3523 111.3293 110.0497 109.947 109.6439 109.6388 106.0958 108.1212 101.4487 109.1657 113.5097 113.0476 110.8065 108.726 102.9503 109.4738 110.6663 111.3319 113.2878 123.1748 106.4941 130.311 111.7348 111.679 111.2104 107.2228 107.4065 107.3429 110.8501 111.8515 111.4657 108.1928 106.365 107.8856 113.1164 126.2769 120.6019 119.3842 120.3228 120.2928 118.4325 121.737 119.8238 118.864 119.9029 121.2313 119.0994 120.5716 120.329 120.2629 119.3995 120.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 14 14 14 10 10 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 13 13 26 26 5 5 5 11 11 11 26 26 26 5 5 16 16 5 5 15 15 1 1 14 14 14 14 33 33 2 2 16 16 15 15 34 34 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 11 11 10 10 10 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 7 24 25 6 10 11 13 26 15 16 12 22 23 12 22 23 12 22 23 4 24 25 4 24 25 4 24 25 27 28 29 27 28 29 27 28 29 4 6 4 6 4 6 30 31 32 30 31 32 30 31 32 1 18 1 18 17 33 17 33 19 34 19 34 2 19 2 19 3 18 3 18 3 17 3 17 -89.5967 150.7653 33.7596 -5.2858 176.1979 74.5756 -168.0162 -47.2461 174.8602 -5.936 179.6959 57.9145 -58.5995 -58.3653 179.8533 63.3394 57.4465 -64.3349 179.1512 -172.9114 -61.1886 66.1157 65.0043 176.727 -55.9687 -50.604 61.1188 -171.577 -59.5274 60.5708 -179.5376 62.4894 -177.4124 -57.5209 178.589 -61.3128 58.5788 -114.0542 67.5744 133.5644 -44.807 6.6285 -171.7429 53.855 174.6981 -64.422 169.8833 -69.2736 51.6063 -64.2697 56.5734 177.4533 -1.0665 178.8005 179.6792 -0.4538 -178.3448 0.7125 0.8045 179.8619 179.8626 -0.0527 -0.0031 -179.9184 178.7917 -0.7217 -0.2842 -179.7976 0.6436 -179.2289 -179.848 0.2795 -179.7833 0.0902 0.1321 -179.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 204 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= 12246 NPrTT= 59781 LenC2= 10483 LenP2D= 32195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.54D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00318 0.00373 0.00419 0.00528 0.00572 0.00848 0.01869 0.01998 0.02009 0.02044 0.02075 0.02099 0.02107 0.02129 0.02139 0.02180 0.03585 0.03597 0.03708 0.04644 0.04821 0.04856 0.05085 0.05285 0.05513 0.05524 0.05563 0.05822 0.05875 0.06156 0.08107 0.08251 0.08705 0.11708 0.12046 0.12139 0.13783 0.15641 0.15976 0.16000 0.16001 0.16006 0.16011 0.16062 0.16179 0.17528 0.18334 0.20174 0.21884 0.22013 0.23118 0.23685 0.24263 0.24590 0.24965 0.25007 0.25040 0.25121 0.25798 0.27011 0.27971 0.28727 0.29209 0.29835 0.30226 0.31153 0.32255 0.32644 0.32725 0.32768 0.32812 0.33213 0.33268 0.33321 0.33596 0.33966 0.34048 0.34054 0.34113 0.34234 0.34366 0.34378 0.34724 0.36490 0.36989 0.40805 0.41805 0.44649 0.45858 0.46033 0.46839 0.48363 0.49878 0.58211 1.00553 RFO step: Lambda=-1.38625469D-07. 1 2 0.00110088 0.00000099 0.00000087 0.00000030 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 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 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 3.41606 3.42464 3.41696 2.83956 2.63566 2.79984 2.63473 2.35636 2.92535 2.89836 2.09077 2.09277 2.91756 2.09597 2.09515 2.08292 2.08824 2.91582 2.89209 2.09031 2.08984 2.08944 2.08818 2.08306 2.08655 2.08295 2.68549 2.67657 2.65169 2.66289 2.06454 2.65977 2.66855 2.06529 2.03930 2.07500 1.94388 1.91169 1.91156 1.90831 1.91211 1.87498 1.95622 1.91180 1.91118 1.91095 1.91101 1.86021 1.93386 1.80657 1.89089 1.95608 1.94361 1.92733 1.93089 1.83762 1.91343 1.92870 1.90447 1.94822 2.17705 1.91132 2.19421 1.93791 1.93733 1.94151 1.87910 1.88312 1.88232 1.91525 1.92562 1.91744 1.89930 1.90375 1.90220 2.03679 2.17717 2.06919 2.08787 2.08001 2.11530 2.09588 2.11513 2.07209 2.05720 2.11630 2.10967 2.09119 2.09702 2.09497 2.12728 2.07080 2.08510 -1.51160 2.67170 0.62539 -0.02376 -3.12964 1.22204 -2.97715 -0.87914 3.11006 -0.02315 3.13702 1.01232 -1.02182 -1.03300 3.12549 1.09135 1.01916 -1.10554 -3.13968 -3.06835 -1.06000 1.10885 1.09969 3.10804 -1.00630 -0.95081 1.05754 -3.05680 -1.03773 1.05189 -3.13521 1.08746 -3.10610 -1.01003 3.12101 -1.07255 1.02352 -2.22543 0.95231 2.02955 -1.07590 -0.11892 3.05882 1.02688 3.11949 -1.06611 3.11234 -1.07824 1.01935 -1.04802 1.04459 -3.14101 0.00082 -3.14014 3.13457 -0.00639 -3.14065 -0.01339 0.00947 3.13673 -3.14011 0.00190 0.00085 -3.14033 3.13002 -0.00719 0.00241 -3.13480 0.00337 -3.13554 3.14043 0.00152 -3.13735 0.00165 0.00383 -3.14036 -0.00005 -0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00004 0.00009 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00023 -0.00018 -0.00013 0.00005 0.00000 -0.00003 -0.00008 -0.00007 -0.00007 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00005 -0.00003 -0.00007 -0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00006 -0.00015 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00033 0.00035 -0.00012 0.00004 0.00011 0.00003 0.00003 -0.00008 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00019 0.00011 0.00001 0.00004 0.00001 0.00002 -0.00020 0.00006 0.00000 0.00006 -0.00003 0.00011 -0.00005 0.00008 -0.00005 0.00002 0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00004 0.00018 0.00001 -0.00002 -0.00001 -0.00012 -0.00008 -0.00003 0.00011 0.00006 0.00002 -0.00009 -0.00004 -0.00018 0.00020 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00012 -0.00014 -0.00022 -0.00110 -0.00036 0.00030 0.00030 0.00047 -0.00088 -0.00085 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00018 0.00021 0.00029 0.00019 0.00023 0.00030 0.00025 0.00029 0.00036 0.00005 0.00010 0.00009 0.00005 0.00010 0.00009 0.00002 0.00008 0.00006 0.00117 0.00191 0.00118 0.00193 0.00102 0.00176 -0.00111 -0.00105 -0.00108 -0.00128 -0.00122 -0.00125 -0.00120 -0.00115 -0.00117 0.00014 0.00021 0.00011 0.00018 -0.00006 -0.00099 -0.00003 -0.00096 -0.00013 0.00002 -0.00020 -0.00006 -0.00044 -0.00009 0.00047 0.00082 0.00030 0.00043 -0.00007 0.00007 0.00021 0.00008 0.00006 -0.00007 0.00000 0.00010 0.00016 -0.00006 -0.00006 -0.00005 0.00000 0.00007 0.00007 0.00008 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00004 0.00002 -0.00006 -0.00003 0.00003 0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00007 0.00003 0.00000 -0.00001 -0.00008 0.00001 0.00000 -0.00016 0.00019 0.00007 0.00006 -0.00005 -0.00004 -0.00016 0.00012 0.00012 -0.00002 0.00000 -0.00006 -0.00004 0.00000 0.00028 -0.00011 0.00008 -0.00015 0.00001 -0.00011 0.00007 -0.00005 0.00011 0.00007 -0.00010 -0.00009 -0.00009 0.00022 -0.00012 -0.00004 -0.00002 0.00002 0.00003 0.00001 0.00000 -0.00011 -0.00015 0.00001 0.00002 0.00017 0.00007 -0.00006 0.00001 0.00005 0.00002 0.00002 -0.00005 -0.00003 -0.00011 0.00013 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00006 -0.00061 -0.00051 -0.00036 0.00005 -0.00011 -0.00085 -0.00077 -0.00085 0.00095 0.00107 0.00021 0.00022 0.00023 0.00025 0.00026 0.00028 0.00040 0.00041 0.00042 0.00063 0.00058 0.00033 0.00053 0.00048 0.00023 0.00050 0.00046 0.00020 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00002 0.00001 0.00001 -0.00029 -0.00045 -0.00030 -0.00047 -0.00017 -0.00033 -0.00140 -0.00154 -0.00154 -0.00131 -0.00145 -0.00146 -0.00145 -0.00159 -0.00159 0.00031 0.00052 0.00019 0.00041 -0.00061 -0.00091 -0.00048 -0.00078 0.00016 -0.00006 -0.00005 -0.00027 0.00029 0.00020 0.00059 0.00050 0.00008 0.00007 0.00017 0.00016 -0.00024 -0.00023 -0.00002 -0.00001 -0.00027 -0.00013 -0.00002 -0.00019 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00005 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00009 0.00002 -0.00003 0.00000 -0.00007 0.00000 -0.00001 0.00017 0.00054 -0.00005 0.00010 0.00005 -0.00001 -0.00013 0.00004 0.00012 -0.00003 0.00001 -0.00005 -0.00004 -0.00002 0.00009 0.00000 0.00009 -0.00011 0.00002 -0.00009 -0.00013 0.00001 0.00011 0.00012 -0.00013 0.00002 -0.00014 0.00030 -0.00017 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00016 0.00003 0.00002 0.00000 0.00016 -0.00005 -0.00013 -0.00002 0.00016 0.00009 0.00005 -0.00013 -0.00006 -0.00028 0.00033 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00008 0.00000 0.00008 -0.00073 -0.00065 -0.00058 -0.00104 -0.00047 -0.00055 -0.00047 -0.00038 0.00007 0.00022 0.00022 0.00022 0.00026 0.00024 0.00025 0.00028 0.00038 0.00038 0.00042 0.00080 0.00080 0.00061 0.00072 0.00071 0.00053 0.00075 0.00074 0.00056 0.00011 0.00016 0.00015 0.00012 0.00017 0.00016 0.00004 0.00009 0.00008 0.00088 0.00146 0.00088 0.00146 0.00085 0.00143 -0.00251 -0.00259 -0.00262 -0.00259 -0.00267 -0.00271 -0.00265 -0.00274 -0.00277 0.00044 0.00073 0.00030 0.00059 -0.00067 -0.00190 -0.00051 -0.00174 0.00003 -0.00004 -0.00026 -0.00033 -0.00015 0.00011 0.00106 0.00132 0.00038 0.00050 0.00010 0.00022 -0.00003 -0.00015 0.00004 -0.00008 3.41580 3.42452 3.41694 2.83937 2.63565 2.79979 2.63470 2.35636 2.92534 2.89837 2.09079 2.09277 2.91754 2.09597 2.09516 2.08291 2.08825 2.91578 2.89200 2.09030 2.08983 2.08944 2.08818 2.08308 2.08655 2.08293 2.68552 2.67649 2.65171 2.66286 2.06454 2.65970 2.66855 2.06528 2.03947 2.07554 1.94383 1.91179 1.91162 1.90830 1.91198 1.87502 1.95633 1.91177 1.91120 1.91090 1.91097 1.86018 1.93396 1.80657 1.89098 1.95598 1.94363 1.92724 1.93076 1.83763 1.91354 1.92883 1.90434 1.94824 2.17691 1.91161 2.19403 1.93789 1.93735 1.94152 1.87915 1.88310 1.88229 1.91509 1.92565 1.91746 1.89930 1.90391 1.90214 2.03666 2.17715 2.06935 2.08796 2.08006 2.11517 2.09581 2.11485 2.07242 2.05723 2.11629 2.10965 2.09118 2.09704 2.09497 2.12720 2.07080 2.08518 -1.51233 2.67106 0.62480 -0.02481 -3.13011 1.22149 -2.97761 -0.87952 3.11012 -0.02293 3.13724 1.01254 -1.02156 -1.03275 3.12573 1.09163 1.01954 -1.10516 -3.13926 -3.06754 -1.05920 1.10946 1.10041 3.10875 -1.00577 -0.95006 1.05828 -3.05624 -1.03762 1.05206 -3.13507 1.08758 -3.10593 -1.00987 3.12105 -1.07246 1.02360 -2.22455 0.95377 2.03043 -1.07444 -0.11807 3.06025 1.02438 3.11691 -1.06873 3.10974 -1.08091 1.01664 -1.05067 1.04186 3.13941 0.00126 -3.13940 3.13486 -0.00580 -3.14132 -0.01530 0.00896 3.13498 -3.14008 0.00186 0.00059 -3.14065 3.12987 -0.00707 0.00347 -3.13347 0.00375 -3.13504 3.14053 0.00174 -3.13738 0.00150 0.00387 -3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000017 0.004500 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.535916e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 15 16 16 17 18 18 15 17 19 9 11 10 14 11 8 9 20 21 12 22 23 24 25 11 13 26 27 28 29 30 31 32 15 16 18 17 33 19 19 34 1.8077 1.8122 1.8082 1.5026 1.3947 1.4816 1.3942 1.2469 1.548 1.5337 1.1064 1.1074 1.5439 1.1091 1.1087 1.1022 1.105 1.543 1.5304 1.1061 1.1059 1.1057 1.105 1.1023 1.1042 1.1022 1.4211 1.4164 1.4032 1.4091 1.0925 1.4075 1.4121 1.0929 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 8 8 8 9 9 20 7 7 7 12 12 22 4 4 4 7 7 24 5 5 5 11 11 13 4 4 6 8 8 8 27 27 28 10 10 10 30 30 31 5 5 15 1 1 14 14 14 17 2 2 16 15 15 19 3 3 17 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 14 9 20 21 20 21 21 12 22 23 22 23 23 7 24 25 24 25 25 11 13 26 13 26 26 6 10 10 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 14 18 18 17 33 33 16 19 19 19 34 34 17 18 18 116.8432 118.8888 111.3761 109.5319 109.5244 109.3382 109.556 107.4285 112.0829 109.538 109.5027 109.4892 109.4926 106.5821 110.8023 103.5087 108.3401 112.0753 111.3604 110.4278 110.6319 105.288 109.6314 110.5065 109.1182 111.6247 124.7359 109.5105 125.7187 111.0341 111.0011 111.2404 107.6647 107.895 107.8489 109.7359 110.3297 109.8611 108.822 109.0766 108.988 116.6994 124.7428 118.5561 119.6262 119.176 121.1978 120.0849 121.1881 118.7221 117.8691 121.255 120.8754 119.8166 120.1502 120.0331 121.8843 118.6482 119.4674 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 14 14 14 10 10 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 13 13 26 26 5 5 5 11 11 11 26 26 26 5 5 16 16 5 5 15 15 1 1 14 14 14 14 33 33 2 2 16 16 15 15 34 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 11 11 10 10 10 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 7 24 25 6 10 11 13 26 15 16 12 22 23 12 22 23 12 22 23 4 24 25 4 24 25 4 24 25 27 28 29 27 28 29 27 28 29 4 6 4 6 4 6 30 31 32 30 31 32 30 31 32 1 18 1 18 17 33 17 33 19 34 19 34 2 19 2 19 3 18 3 18 3 17 3 -86.6084 153.0774 35.8319 -1.3615 -179.3152 70.0176 -170.578 -50.371 178.1931 -1.3265 179.7378 58.0015 -58.546 -59.1864 179.0773 62.5297 58.3934 -63.3429 -179.8904 -175.8033 -60.7334 63.5323 63.0078 178.0777 -57.6566 -54.4773 60.5926 -175.1417 -59.4576 60.2691 -179.6345 62.3067 -177.9666 -57.8702 178.8205 -61.4528 58.6436 -127.508 54.5632 116.2845 -61.6443 -6.8136 175.2576 58.836 178.7338 -61.0833 178.3238 -61.7785 58.4044 -60.047 59.8507 180.0336 0.0468 -179.9166 179.5974 -0.3661 -179.946 -0.7673 0.5426 179.7213 -179.915 0.1089 0.0486 -179.9275 179.3368 -0.4117 0.138 -179.6105 0.1933 -179.653 179.9332 0.0869 -179.7567 0.0945 0.2194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.49629999999985 AuxInfo=1/0/N:12,13,8,7,9,18,16,10,19,17,15,14,11,3,2,1,6,4,5/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClClOOO1CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s5;s4s6s10;s8;s10;s5;s1s14;s14;s2s16;s15;s3s17s18;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.207443 0.000000 5.377507 3.114873 0.000000 5.939085 4.639172 6.855593 0.000000 2.804059 5.156092 5.863432 3.299423 0.000000 5.362767 6.135534 7.627352 2.267698 3.088362 0.000000 6.832356 4.048216 6.330683 2.420334 4.803533 3.407070 0.000000 8.237533 4.893234 7.209175 3.787503 6.319330 4.605477 1.533879 0.000000 7.023412 4.917157 7.338088 1.464996 4.565689 2.753178 1.524098 2.520313 0.000000 4.241084 5.426134 6.799782 2.338549 1.457814 2.491636 4.406424 5.897699 3.735641 0.000000 5.065831 5.353079 7.036156 1.375708 2.437218 1.200822 3.207848 4.605929 2.444625 1.540424 0.000000 8.467773 4.743861 6.678034 4.943850 6.972293 5.627024 2.526909 1.526252 3.877712 6.832129 5.651928 0.000000 4.634817 6.923235 8.107448 3.521937 2.325731 3.022983 5.684782 7.108665 4.816733 1.514638 2.512749 8.130688 0.000000 2.702369 3.976963 4.498683 3.521875 1.372905 3.797020 4.479599 5.962520 4.631593 2.442435 3.084476 6.371925 3.628240 0.000000 1.707562 4.500073 3.979775 4.897865 2.329029 4.871097 5.552260 6.948377 5.910673 3.688161 4.357194 7.115179 4.610211 1.418044 0.000000 4.006070 2.684741 4.006181 3.048867 2.471930 4.054382 3.647721 5.074102 3.974809 2.918453 3.191432 5.445712 4.366172 1.397973 2.446125 0.000000 4.492763 1.714787 2.699933 4.204032 3.704739 5.252386 4.142068 5.339448 4.849373 4.312160 4.493334 5.342311 5.739275 2.401737 2.785378 1.397653 0.000000 2.692240 4.005620 2.692404 5.689846 3.624460 5.911079 5.891831 7.146079 6.530778 4.870949 5.388172 7.040655 5.930771 2.436158 1.390810 2.831279 2.429718 0.000000 3.987959 2.699079 1.710350 5.395767 4.153939 6.066445 5.268346 6.405686 6.067613 5.115355 5.436911 6.195310 6.401434 2.788351 2.408351 2.435966 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5.715752 0.000000 4.919762 6.966961 8.324443 3.453797 2.394396 3.095309 5.739165 7.115171 4.741143 1.530426 2.525370 8.237751 0.000000 2.797709 4.098058 4.649357 3.801645 1.394241 3.653125 4.926411 6.423382 4.953330 2.476900 3.107179 6.909059 3.711099 0.000000 1.807704 4.614027 4.089614 5.181854 2.396649 4.718505 6.030294 7.450855 6.239495 3.760504 4.400727 7.728017 4.769450 1.421102 0.000000 4.108217 2.767198 4.129836 3.328555 2.490154 3.903197 4.090236 5.569309 4.332923 2.920396 3.168449 5.971715 4.400831 1.416381 2.439262 0.000000 4.609909 1.812244 2.817640 4.469637 3.755520 5.078628 4.610871 5.917445 5.223565 4.328888 4.465576 5.971561 5.798826 2.448023 2.802246 1.409141 0.000000 2.776679 4.120370 2.777045 5.980006 3.698591 5.731486 6.397718 7.717111 6.888899 4.936081 5.411766 7.731886 6.083137 2.460570 1.403213 2.825364 2.435291 0.000000 4.096307 2.812851 1.808177 5.686536 4.233101 5.887471 5.774798 7.018049 6.452035 5.169071 5.441867 6.904640 6.521707 2.841501 2.435912 2.449963 1.407492 1.412136 0.000000 6.617948 4.373262 6.407754 2.766783 4.666724 2.910246 1.106389 2.183052 2.168024 4.334854 3.031103 2.801339 5.541608 4.381893 5.341664 3.732699 4.237143 5.709897 5.224395 0.000000 7.352191 3.459919 6.246456 2.702410 5.180002 4.052067 1.107444 2.183741 2.171615 4.650954 3.618745 2.795332 5.985069 4.732762 5.821455 3.643706 3.962725 6.029374 5.216803 1.784516 0.000000 9.571673 5.805784 8.583864 4.143879 7.259788 5.248200 2.185178 1.109139 2.773217 6.471729 5.143844 2.180930 7.507884 7.068510 8.185900 6.121350 6.482802 8.461158 7.683580 3.098116 2.538295 0.000000 9.018495 6.383516 8.692598 4.189842 6.903768 4.432849 2.184397 1.108703 2.776841 6.251287 4.753267 2.180651 7.164636 6.836473 7.848724 6.170833 6.647411 8.231024 7.681552 2.531676 3.098318 1.778004 0.000000 8.293248 5.614756 8.460286 2.060726 5.557121 3.782552 2.199545 2.827187 1.102233 4.427100 3.284386 4.261164 5.263853 5.731408 7.070406 4.993474 5.835691 7.688424 7.150404 3.101767 2.542023 2.600482 3.156161 0.000000 7.601103 6.197497 8.544270 2.126969 5.039432 2.475879 2.192754 2.840272 1.105050 4.059342 2.585224 4.268568 4.723500 5.402484 6.635041 5.022850 5.991545 7.396379 7.117236 2.510272 3.100054 3.178555 2.618591 1.812815 0.000000 4.956042 5.012698 6.802969 2.390410 2.126017 3.340666 4.632870 6.131697 3.892193 1.106143 2.173098 7.115984 2.193966 2.708887 4.050553 2.760669 4.104559 5.063475 5.089195 4.619794 4.502656 6.426035 6.510220 4.290512 4.386974 0.000000 9.150100 4.569077 6.916721 5.201393 7.448928 6.044068 2.825398 2.198253 4.245855 7.123956 5.967901 1.105897 8.446532 6.805722 7.596590 5.709000 5.516163 7.456991 6.471045 3.161132 2.602243 2.548672 3.107214 4.477574 4.826168 7.068873 0.000000 8.579983 5.299132 7.066056 5.244950 7.111888 5.355534 2.831216 2.197675 4.252175 6.932559 5.641218 1.105685 8.149507 6.575914 7.243857 5.774943 5.723287 7.207955 6.483058 2.615760 3.161181 3.106941 2.542328 4.824939 4.478015 7.154894 1.785396 0.000000 10.203759 6.296104 8.464371 6.000830 8.459163 6.491003 3.529171 2.200195 4.739473 8.040284 6.681401 1.105019 9.197167 8.004824 8.811887 7.075964 7.051648 8.795999 7.957156 3.817326 3.809962 2.522786 2.527519 4.949788 4.966101 8.140897 1.787477 1.786782 0.000000 4.731665 7.314366 8.437851 4.331764 2.616041 4.110919 6.651266 8.079934 5.710219 2.167173 3.483108 9.150802 1.102309 3.894643 4.778866 4.714585 6.053792 6.103525 6.652725 6.445368 6.779054 8.455841 8.195038 6.179374 5.781305 2.531009 9.280377 9.050926 10.141962 0.000000 6.016853 7.420899 9.112717 3.389230 3.374157 3.408351 5.782870 7.057400 4.562730 2.176127 2.787533 8.317803 1.104155 4.596755 5.763197 5.057466 6.462640 7.027422 7.331318 5.769403 6.073253 7.311111 7.067467 4.895923 4.493949 2.539703 8.557671 8.355989 9.215951 1.794325 0.000000 4.770577 7.506004 8.631181 3.935056 2.637056 2.851969 5.963156 7.260951 5.030085 2.168727 2.752016 8.352315 1.102248 4.003232 4.889318 4.865507 6.231179 6.250230 6.828548 5.613044 6.364348 7.763621 7.166931 5.689521 4.799745 3.100321 8.677329 8.153149 9.280503 1.795620 1.796133 0.000000 4.988363 2.854878 4.976069 2.424345 2.784748 3.583101 3.401703 4.911361 3.459796 2.618862 2.645493 5.512218 4.135551 2.191427 3.442098 1.092507 2.158448 3.917488 3.427638 3.306256 2.917900 5.329065 5.548306 3.998968 4.261542 2.253386 5.263364 5.497384 6.596981 4.583483 4.576028 4.722748 0.000000 2.903304 4.988160 2.897742 7.041806 4.565038 6.628701 7.388429 8.654335 7.927127 5.895513 6.403682 8.568964 6.934228 3.448929 2.168866 3.918263 3.427289 1.092903 2.175647 6.642342 7.041184 9.439045 9.139503 8.753286 8.390119 6.072520 8.296119 7.966523 9.604717 6.878678 7.927730 7.019642 5.010377 0.000000 0.2676304 0.2070175 0.1318983 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= 235 235 235 235 235 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 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= 12246 NPrTT= 59781 LenC2= 10339 LenP2D= 31506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2108.62432751355 -2108.64301952142 -0.018692007873 -2108.86287814236 -0.219858620939 -2108.06059570359 0.802282438774 -2108.92314929236 -0.862553588777 -2109.00669901771 -0.083549725345 -2109.00922638893 -0.002527371227 -2109.00943043818 -0.000204049247 -2109.00949002572 -0.000059587537 -2109.00950007745 -0.000010051732 -2109.00949603044 0.000004047014 -2109.00949695526 -0.000000924826 -2109.00949605387 0.000000901397 -2109.00949734876 -0.000001294899 -2109.00949739827 -0.000000049505 -2109.00949739994 -0.000000001675 -2109.00949740004 -0.000000000097 -2109.00949740003 0.000000000010 -2109.00949740007 -0.000000000038 -2109.00949740 19 2.102899738678e+03 -8.748751819696e+03 2.652817655771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.27847619e-01 4.05423139e-01 6.53552428e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030563451 0.028707308 -0.025427500 0.032002703 -0.027201574 0.025794308 -0.015303795 -0.048471567 0.003363800 -0.001545888 0.000882605 0.018875252 -0.002900958 0.006686746 -0.002039882 0.011912680 0.017344105 -0.068622747 0.000276147 -0.002560148 -0.001755851 0.002833270 0.001301384 -0.000380922 0.003856308 0.000301325 0.005176292 -0.002512178 0.009198249 -0.004786451 -0.015947960 -0.009511365 0.063817519 0.002435225 -0.005289759 -0.001968418 -0.001933310 0.013455626 -0.001006609 -0.008842732 -0.002815838 -0.006216896 0.021963700 -0.022857167 0.018512704 0.004221063 0.004145377 0.004041098 -0.018216919 0.018992794 -0.014419722 -0.003284333 -0.002970311 -0.000896589 0.004377545 0.029741955 -0.005206075 0.002438720 0.001480527 -0.000238044 0.003960469 0.001064988 0.000767618 -0.000339345 0.000287909 0.001072867 -0.000296184 0.000523615 -0.000360216 0.004883895 -0.003995898 -0.004025719 0.001579613 -0.001630074 -0.001034211 0.003623433 0.001795939 -0.005993858 -0.003239368 -0.002229670 0.004819375 -0.003242781 0.001082346 -0.005035544 0.005124297 -0.003454688 -0.001340023 -0.000899397 -0.001862932 0.003328418 0.003906503 0.002066534 0.002631055 0.002271324 -0.003537632 -0.000349018 -0.003087389 -0.000722181 -0.001454399 0.000489090 0.000051474 0.000358386 0.068622747 0.014524937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2109.03454107447 -2109.03458985011 -0.000048775637 -2109.03458725479 0.000002595315 -2109.03472656435 -0.000139309551 -2109.03472782450 -0.000001260158 -2109.03472721038 0.000000614123 -2109.03472791264 -0.000000702259 -2109.03472793588 -0.000000023238 -2109.03472793669 -0.000000000814 -2109.03472793679 -0.000000000104 -2109.03472793681 -0.000000000015 -2109.03472794 11 2.101669452024e+03 -8.632284560966e+03 2.595325146347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.721735 -100.718619 -100.714411 -18.826910 -18.820933 -18.782232 -10.047095 -10.001377 -9.996511 -9.992764 -9.988369 -9.985003 -9.967305 -9.946038 -9.941378 -9.910115 -9.907099 -9.906124 -9.888773 -9.200600 -9.197506 -9.193216 -7.026719 -7.023742 -7.019464 -7.012554 -7.011986 -7.009332 -7.008870 -7.005173 -7.004452 -1.028440 -0.998500 -0.951498 -0.848744 -0.810698 -0.790498 -0.762202 -0.747060 -0.731066 -0.697203 -0.677698 -0.665949 -0.623054 -0.600869 -0.574422 -0.556459 -0.535023 -0.523387 -0.496053 -0.486741 -0.475388 -0.455225 -0.440000 -0.432876 -0.423223 -0.417552 -0.408235 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-0.14014 1.06912 0.97277 0.58355 -0.41492 0.04453 0.04732 0.27796 0.10801 -0.97067 0.43993 0.33568 0.11077 0.06334 0.11110 -0.14200 -0.60564 0.14176 0.42039 -0.69122 -0.30485 -0.28351 -0.01401 0.32473 -1.96879 0.85043 -0.26026 -0.96352 0.35074 0.70078 0.08835 -0.02712 0.04253 -0.45550 0.43991 -0.33110 0.93082 0.30336 -0.65521 -1.41182 0.08627 -0.68117 -1.48365 -3.36844 0.15910 1.60912 1.17345 -0.01256 0.03707 -0.27395 -0.02630 -0.01838 0.00478 -0.01313 0.04107 -0.00884 -0.06717 -0.12500 -0.07469 -0.36499 -0.19673 -0.08906 -0.08771 -0.01167 0.00082 -0.01233 0.02385 -0.19290 0.02398 0.02017 0.01286 -0.00222 0.02728 0.05395 0.11253 0.00322 -0.02179 -0.03681 -0.07655 -0.03846 -0.01417 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97482 1.00989 1.09340 0.92367 1.79513 1.79532 1.79681 0.22789 0.22771 0.22805 0.82695 0.83080 0.84492 0.80170 0.80309 0.85438 0.74384 1.22401 0.97485 1.00985 1.09249 0.92355 1.79469 1.79568 1.79692 0.22799 0.22769 0.22805 0.82036 0.83523 0.84611 0.80418 0.80743 0.85890 0.74384 1.22401 0.97481 1.00994 1.09307 0.92180 1.80136 1.78312 1.80282 0.22735 0.22880 0.22751 0.90673 0.67415 0.92220 0.91615 0.58310 0.96221 1.13242 0.85926 0.95081 0.90291 1.03842 1.18923 1.18228 0.23400 0.41473 0.36737 1.13236 0.85928 0.94847 0.91494 1.11577 1.04320 1.26334 0.30980 0.23875 0.41930 1.13255 0.85911 0.98028 0.85014 1.23938 1.07334 1.05882 0.41478 0.38211 0.20932 1.17428 0.81426 0.72741 0.60802 0.89175 0.84857 0.92810 0.12483 0.04427 0.18024 1.17430 0.81430 0.72314 0.61754 0.86872 0.86856 0.91413 0.12954 0.07424 0.16660 1.17446 0.81409 0.74981 0.63368 0.71996 0.89604 0.95390 0.08472 0.08734 0.19494 1.17444 0.81398 0.74570 0.59749 0.73516 0.89672 0.91962 0.04966 0.05761 0.12869 1.17464 0.81389 0.80630 0.25636 0.84674 0.74704 0.84370 0.07271 0.14722 0.04888 1.17426 0.81437 0.72498 0.68696 0.92061 0.86300 0.91811 0.22444 0.13352 0.22431 1.17420 0.81428 0.72552 0.71389 0.93719 0.83693 0.95099 0.21382 0.11562 0.23232 1.17439 0.81398 0.77488 0.24049 0.90550 0.78513 0.85962 -0.19023 0.01131 0.07093 1.17440 0.81394 0.73552 0.74312 0.85043 0.87690 0.83351 0.07178 0.09051 0.17510 1.17427 0.81408 0.74769 0.50547 0.92325 0.88459 0.84406 0.20394 -0.04641 0.20929 1.17444 0.81391 0.73707 0.70902 0.84868 0.87417 0.82607 -0.03533 0.01857 0.14690 1.17436 0.81406 0.75299 0.50812 0.91409 0.88691 0.82310 0.16859 -0.02285 0.16684 1.17440 0.81398 0.73708 0.68507 0.89861 0.78040 0.88138 -0.00890 -0.00629 0.16878 0.51123 0.25963 0.51084 0.28195 0.51369 0.29267 0.51319 0.28434 0.51507 0.25845 0.50979 0.25738 0.51228 0.23587 0.51023 0.27475 0.51031 0.27244 0.51100 0.26999 0.50711 0.24706 0.50692 0.27267 0.50519 0.23711 0.50656 0.18911 0.50586 0.21040 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 Cl O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.002403 -0.011819 -0.002965 -0.271420 -0.245215 -0.199831 -0.341718 -0.351070 -0.308934 -0.119070 0.242521 -0.684554 -0.714764 0.553992 -0.365211 -0.260242 -0.113489 -0.186208 -0.124513 0.229139 0.207207 0.193641 0.202468 0.226486 0.232821 0.251855 0.215020 0.217255 0.219014 0.245831 0.220404 0.257698 0.304329 0.283745 0.00000 1.22269917e+00 5.55539633e-01 6.74110244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1078 1.4120 1.7134 3.8194 -120.3450 -133.2766 -138.0016 0.6524 3.4839 9.3557 10.1960 -2.7355 -7.4605 0.6524 3.4839 9.3557 -56.8926 187.3433 -124.1349 -28.1703 28.7239 -40.3651 -42.6423 45.3625 -36.3985 0.5720 -5322.8157 -4017.1620 -953.0009 -46.3773 45.1310 -66.2052 378.5808 19.0714 347.4471 -1618.7206 -1111.0692 -853.3161 134.4562 28.9316 -48.1215 0 -2109.0347279 8.741E-9 2.871E-5 7.5804999,-2.0337834,-5.5467165,0.4850268,2.5901939,6.955768 C01 [X(C13H15Cl3O3)] 1.2226992 0.5555396 0.6741102 @ 0.000035018 -0.000031123 0.000023230 -0.000014931 0.000008395 -0.000022784 0.000001784 -0.000007956 -0.000007269 0.000064144 0.000006099 -0.000071055 0.000019337 -0.000036448 0.000061104 0.000005589 0.000022793 0.000009097 0.000005563 -0.000017333 -0.000010935 -0.000010784 -0.000003840 0.000007010 -0.000064809 0.000004771 0.000033290 -0.000033566 0.000093545 -0.000041138 -0.000041274 -0.000073526 0.000088147 0.000003735 0.000006167 -0.000002795 -0.000008878 -0.000006460 -0.000004810 -0.000012123 -0.000034306 -0.000025381 -0.000005908 0.000052836 -0.000059738 -0.000014561 -0.000031818 0.000077285 -0.000043991 -0.000007450 -0.000006059 -0.000019422 -0.000020940 -0.000005747 0.000043715 0.000049672 -0.000002370 -0.000000416 0.000008706 -0.000004134 -0.000002865 0.000011169 0.000014116 -0.000000016 -0.000004735 0.000002841 0.000004997 0.000002786 -0.000002740 0.000003688 -0.000004553 -0.000003276 0.000005385 -0.000000010 0.000005340 0.000031997 0.000005971 -0.000004743 0.000003641 0.000002937 -0.000002444 0.000004017 0.000003818 -0.000006707 0.000000121 0.000001956 -0.000002163 -0.000010184 -0.000014812 0.000009536 -0.000007305 0.000002410 0.000019555 0.000031971 -0.000001771 0.000011085 0.000023631 0.000010215 -0.000072326 0.000002699 0.000002837 -0.000003024 310.49629999999985 AuxInfo=1/0/N:12,13,8,7,9,18,16,10,19,17,15,14,11,3,2,1,6,4,5/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClClOOO1CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s5;s4s6s10;s8;s10;s5;s1s14;s14;s2s16;s15;s3s17s18;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000114545 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.49629999999985 0 1 AuxInfo=1/0/N:12,13,8,7,9,18,16,10,19,17,15,14,11,3,2,1,6,4,5/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClClOOO1CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s5;s4s6s10;s8;s10;s5;s1s14;s14;s2s16;s15;s3s17s18;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21361.inp" -scrdir="/scratch/" chk=000114545-Freq.chk nprocshared=4 mem=3GB #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 000114545 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000051 0.094513 0.028652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.098210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.2552372940 244 552 244 84 84 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 0 310.49629999999985 AuxInfo=1/0/N:12,13,8,7,9,18,16,10,19,17,15,14,11,3,2,1,6,4,5/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClClOOO1CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s5;s4s6s10;s8;s10;s5;s1s14;s14;s2s16;s15;s3s17s18;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421726 0.000000 5.535420 3.302892 0.000000 6.305362 4.840020 7.237502 0.000000 2.959159 5.255696 6.039780 3.503709 0.000000 5.334711 5.997803 7.531029 2.341371 3.020049 0.000000 7.386756 4.409875 6.916223 2.499450 5.155434 3.398766 0.000000 8.787119 5.445802 7.944624 3.874993 6.656957 4.574100 1.548027 0.000000 7.411746 5.252628 7.824978 1.502631 4.789634 2.801757 1.533747 2.545499 0.000000 4.429496 5.448923 6.951136 2.400742 1.481614 2.486392 4.552758 6.032164 3.809597 0.000000 5.240118 5.313628 7.131718 1.394729 2.487382 1.246935 3.249645 4.640403 2.468979 1.542987 0.000000 9.147973 5.302275 7.509892 5.062756 7.397121 5.593629 2.564582 1.543909 3.923746 7.023866 5.715752 0.000000 4.919762 6.966961 8.324442 3.453797 2.394396 3.095309 5.739165 7.115171 4.741144 1.530425 2.525371 8.237752 0.000000 2.797709 4.098058 4.649357 3.801644 1.394240 3.653125 4.926411 6.423382 4.953330 2.476900 3.107178 6.909059 3.711099 0.000000 1.807703 4.614028 4.089614 5.181854 2.396649 4.718505 6.030295 7.450855 6.239496 3.760504 4.400727 7.728018 4.769450 1.421103 0.000000 4.108218 2.767198 4.129835 3.328555 2.490154 3.903197 4.090237 5.569309 4.332924 2.920397 3.168449 5.971716 4.400831 1.416382 2.439263 0.000000 4.609909 1.812243 2.817640 4.469636 3.755520 5.078628 4.610871 5.917445 5.223564 4.328889 4.465575 5.971561 5.798826 2.448023 2.802246 1.409141 0.000000 2.776679 4.120370 2.777045 5.980006 3.698591 5.731486 6.397718 7.717111 6.888900 4.936081 5.411767 7.731887 6.083137 2.460571 1.403213 2.825364 2.435291 0.000000 4.096307 2.812850 1.808177 5.686536 4.233101 5.887471 5.774798 7.018049 6.452034 5.169070 5.441866 6.904640 6.521706 2.841501 2.435912 2.449962 1.407491 1.412136 0.000000 6.617948 4.373262 6.407753 2.766783 4.666724 2.910247 1.106389 2.183052 2.168025 4.334855 3.031103 2.801340 5.541609 4.381892 5.341664 3.732699 4.237142 5.709897 5.224394 0.000000 7.352192 3.459919 6.246456 2.702409 5.180003 4.052067 1.107445 2.183741 2.171615 4.650955 3.618745 2.795332 5.985069 4.732762 5.821456 3.643706 3.962725 6.029375 5.216803 1.784517 0.000000 9.571674 5.805785 8.583864 4.143879 7.259788 5.248200 2.185178 1.109139 2.773217 6.471729 5.143844 2.180931 7.507884 7.068510 8.185900 6.121350 6.482801 8.461159 7.683580 3.098117 2.538295 0.000000 9.018495 6.383516 8.692597 4.189842 6.903768 4.432849 2.184397 1.108703 2.776841 6.251287 4.753266 2.180651 7.164636 6.836472 7.848725 6.170833 6.647410 8.231024 7.681552 2.531676 3.098318 1.778005 0.000000 8.293248 5.614756 8.460286 2.060726 5.557121 3.782552 2.199545 2.827187 1.102232 4.427100 3.284385 4.261164 5.263854 5.731408 7.070406 4.993475 5.835690 7.688424 7.150403 3.101768 2.542022 2.600481 3.156161 0.000000 7.601103 6.197497 8.544269 2.126969 5.039432 2.475879 2.192753 2.840272 1.105050 4.059342 2.585223 4.268568 4.723500 5.402483 6.635041 5.022850 5.991544 7.396379 7.117235 2.510272 3.100054 3.178555 2.618590 1.812815 0.000000 4.956042 5.012697 6.802968 2.390410 2.126017 3.340665 4.632870 6.131697 3.892193 1.106144 2.173098 7.115984 2.193967 2.708886 4.050554 2.760669 4.104558 5.063475 5.089194 4.619794 4.502656 6.426035 6.510220 4.290512 4.386974 0.000000 9.150100 4.569077 6.916720 5.201393 7.448927 6.044068 2.825398 2.198254 4.245855 7.123956 5.967901 1.105897 8.446532 6.805722 7.596590 5.708999 5.516162 7.456990 6.471044 3.161132 2.602243 2.548673 3.107215 4.477573 4.826168 7.068873 0.000000 8.579983 5.299133 7.066056 5.244950 7.111888 5.355535 2.831216 2.197674 4.252175 6.932559 5.641217 1.105685 8.149507 6.575914 7.243858 5.774943 5.723286 7.207956 6.483059 2.615760 3.161182 3.106941 2.542327 4.824939 4.478014 7.154894 1.785397 0.000000 10.203760 6.296105 8.464371 6.000831 8.459163 6.491003 3.529172 2.200195 4.739473 8.040285 6.681401 1.105019 9.197167 8.004824 8.811888 7.075965 7.051648 8.795999 7.957156 3.817327 3.809963 2.522787 2.527520 4.949788 4.966101 8.140897 1.787478 1.786782 0.000000 4.731666 7.314367 8.437851 4.331764 2.616042 4.110919 6.651267 8.079935 5.710220 2.167173 3.483108 9.150803 1.102309 3.894643 4.778867 4.714586 6.053793 6.103526 6.652725 6.445369 6.779054 8.455841 8.195038 6.179374 5.781305 2.531010 9.280377 9.050927 10.141963 0.000000 6.016853 7.420900 9.112717 3.389231 3.374158 3.408351 5.782870 7.057400 4.562731 2.176127 2.787533 8.317804 1.104156 4.596756 5.763198 5.057466 6.462640 7.027423 7.331318 5.769403 6.073253 7.311111 7.067467 4.895924 4.493949 2.539704 8.557671 8.355990 9.215952 1.794326 0.000000 4.770577 7.506004 8.631181 3.935055 2.637056 2.851969 5.963156 7.260950 5.030085 2.168726 2.752016 8.352315 1.102248 4.003231 4.889318 4.865507 6.231179 6.250230 6.828547 5.613044 6.364348 7.763621 7.166931 5.689521 4.799745 3.100322 8.677328 8.153148 9.280503 1.795620 1.796133 0.000000 4.988363 2.854879 4.976069 2.424344 2.784748 3.583101 3.401703 4.911361 3.459796 2.618862 2.645492 5.512219 4.135550 2.191427 3.442099 1.092507 2.158448 3.917488 3.427637 3.306256 2.917900 5.329065 5.548306 3.998967 4.261542 2.253385 5.263363 5.497384 6.596981 4.583483 4.576028 4.722748 0.000000 2.903304 4.988160 2.897742 7.041806 4.565038 6.628701 7.388429 8.654336 7.927127 5.895513 6.403682 8.568965 6.934228 3.448929 2.168865 3.918263 3.427289 1.092903 2.175648 6.642341 7.041184 9.439046 9.139503 8.753286 8.390119 6.072520 8.296119 7.966524 9.604718 6.878678 7.927730 7.019642 5.010377 0.000000 C13H15Cl3O3 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 0 310.49629999999985 AuxInfo=1/0/N:12,13,8,7,9,18,16,10,19,17,15,14,11,3,2,1,6,4,5/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,17.1/rA:34ClClClOOO1CCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s5;s4s6s10;s8;s10;s5;s1s14;s14;s2s16;s15;s3s17s18;s7;s7;s8;s8;s9;s9;s10;s12;s12;s12;s13;s13;s13;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2676304 0.2070175 0.1318983 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= 12246 NPrTT= 59781 LenC2= 10339 LenP2D= 31506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2108.66598968815 -2108.62240532251 0.043584365640 -2108.84332153323 -0.220916210720 -2108.26235076698 0.580970766246 -2108.98599557628 -0.723644809302 -2109.02966199141 -0.043666415128 -2109.03431808183 -0.004656090420 -2109.03456404660 -0.000245964770 -2109.03459862498 -0.000034578376 -2109.03460859474 -0.000009969760 -2109.03474449708 -0.000135902344 -2109.03474578014 -0.000001283057 -2109.03474483689 0.000000943242 -2109.03474620877 -0.000001371875 -2109.03474625713 -0.000000048364 -2109.03474626002 -0.000000002884 -2109.03474626015 -0.000000000128 -2109.03474626014 0.000000000010 -2109.03474626020 -0.000000000065 -2109.03474626 19 2.101669399504e+03 -8.632284749549e+03 2.595325366491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.87D+02 8.01D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.14D+02 2.66D+00. 102 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 8.43D-01 1.54D-01. 102 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.19D-03 3.31D-03. 72 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.34D-07 3.40D-05. 10 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.63D-11 2.93D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.60D-15 5.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.202 2.027 228.371 24.163 10.498 121.822 301.014 6.281 402.652 64.211 50.200 232.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3504S Wed Oct 4 05:01:30 2017 -100.72172 -100.71862 -100.71440 -18.82692 -18.82093 -18.78225 -10.04711 -10.00137 -9.99651 -9.99276 -9.98836 -9.98500 -9.96731 -9.94603 -9.94137 -9.91011 -9.90711 -9.90613 -9.88878 -9.20059 -9.19751 -9.19321 -7.02671 -7.02374 -7.01945 -7.01254 -7.01198 -7.00933 -7.00887 -7.00516 -7.00444 -1.02845 -0.99850 -0.95151 -0.84874 -0.81069 -0.79049 -0.76220 -0.74706 -0.73107 -0.69720 -0.67770 -0.66595 -0.62306 -0.60087 -0.57442 -0.55646 -0.53503 -0.52339 -0.49605 -0.48674 -0.47538 -0.45522 -0.44000 -0.43288 -0.42322 -0.41756 -0.40823 -0.39929 -0.39700 -0.38883 -0.38049 -0.37375 -0.36254 -0.35931 -0.35614 -0.35416 -0.34570 -0.33598 -0.32240 -0.31724 -0.31361 -0.30937 -0.30346 -0.29909 -0.29406 -0.29113 -0.27669 -0.27277 -0.27232 -0.27099 -0.24804 -0.23936 -0.21323 -0.07881 -0.06738 -0.05911 -0.05711 -0.02315 0.00613 0.02728 0.05686 0.06821 0.07520 0.08233 0.08981 0.10096 0.10745 0.11396 0.12806 0.13610 0.13900 0.14424 0.14784 0.15232 0.15471 0.16163 0.17035 0.17249 0.17553 0.18143 0.18662 0.19504 0.19793 0.21015 0.21934 0.22684 0.22950 0.23955 0.24851 0.25239 0.26124 0.26614 0.27533 0.28197 0.28627 0.29610 0.30508 0.32263 0.32473 0.33410 0.33623 0.34308 0.34425 0.34634 0.35058 0.36107 0.36903 0.37260 0.37983 0.39246 0.39425 0.39701 0.40235 0.40980 0.42004 0.44134 0.45068 0.45706 0.46790 0.48353 0.48992 0.50011 0.50540 0.52209 0.53440 0.54150 0.55737 0.58729 0.59803 0.62238 0.62899 0.64816 0.65355 0.67807 0.68439 0.68957 0.69704 0.70777 0.73016 0.74843 0.76825 0.78761 0.80589 0.83157 0.84029 0.84854 0.85114 0.86500 0.87765 0.89538 0.90546 0.91686 0.93318 0.95369 0.96810 0.97594 0.98721 0.99478 1.01916 1.02908 1.03674 1.07386 1.07721 1.08041 1.09421 1.10968 1.12147 1.13335 1.13604 1.16153 1.18363 1.19133 1.20553 1.24106 1.28618 1.30564 1.33188 1.39651 1.44122 1.69464 1.74101 1.80979 5.84398 5.84757 5.86892 5.88143 5.88460 5.90032 5.90236 5.90966 5.94896 8.72326 8.84192 8.89913 22.21783 22.39646 22.46981 22.48208 22.54106 22.56258 22.56433 22.61571 22.62652 22.62911 22.65486 22.66186 22.76007 41.49627 41.53402 41.55167 217.61499 217.74865 217.81380 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 Cl O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.002367 -0.011849 -0.002996 -0.271411 -0.245228 -0.199789 -0.341924 -0.351059 -0.308737 -0.119131 0.242369 -0.684578 -0.714706 0.554226 -0.365230 -0.260421 -0.113447 -0.186316 -0.124413 0.229190 0.207273 0.193642 0.202473 0.226451 0.232777 0.251877 0.215026 0.217268 0.219019 0.245828 0.220398 0.257683 0.304332 0.283771 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 Cl Cl Cl O O O C C C C C C C C C C C C C -0.002367 -0.011849 -0.002996 -0.271411 -0.245228 -0.199789 0.094538 0.045056 0.150491 0.132746 0.242369 -0.033265 0.009203 0.554226 -0.365230 0.043911 -0.113447 0.097455 -0.124413 0.00000 -1.27497020e+00 2.11192170e-01 -7.67272907e-01 1.91201851e+02 2.02692194e+00 2.28370993e+02 2.41629275e+01 1.04981961e+01 1.21821735e+02 -5.4443 -4.5595 -0.0030 -0.0024 -0.0012 5.6293 12.9195 21.0525 35.4200 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 12.6830 20.9539 35.3511 45.9074 55.5147 66.8770 76.5144 98.1614 108.5049 133.7094 165.6767 180.2563 187.0000 199.9944 221.3294 227.7721 229.3314 237.6665 253.5611 291.0380 304.7411 321.4244 344.7226 361.3982 413.8156 441.2835 448.5103 485.1028 523.0884 564.6791 606.0329 648.6343 655.4328 693.8450 709.3818 713.6773 744.8658 783.9190 818.0297 835.6438 850.4412 868.4583 893.2705 905.4488 931.9139 946.3558 1022.1723 1031.4745 1037.5614 1074.7855 1076.9269 1095.7559 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8.3942 9.3027 1.0586 1.0363 1.0598 1.0353 1.1002 1.0849 1.0592 1.1030 1.1008 1.0998 1.0996 1.1082 1.1016 1.0922 1.0930 0.0004 0.0014 0.0041 0.0052 0.0080 0.0065 0.0320 0.0293 0.0168 0.0955 0.1142 0.3443 0.1193 0.0567 0.0603 0.0680 0.1060 0.0450 0.1018 0.3011 0.3194 0.7264 0.4618 0.6451 0.3351 0.9194 0.3797 0.9423 1.1019 0.9553 2.2260 0.9544 1.8735 0.9934 1.8280 2.2141 0.3514 0.6474 0.6994 2.3133 0.6437 0.6153 1.9037 1.0398 1.8871 0.6740 1.4154 2.2309 3.7024 1.4044 1.6429 2.1711 1.8954 1.4727 1.8227 1.4027 1.1624 4.1891 1.1674 1.2212 1.1282 1.0463 1.6099 1.6210 3.4995 1.5407 1.5447 9.1366 1.3884 1.3865 1.3791 3.1697 1.3621 1.3670 1.3457 1.3665 1.3463 1.4153 12.1982 12.4866 15.0398 5.4994 5.4172 5.5898 5.5065 5.8899 5.8372 5.7087 6.0605 6.1383 6.1440 6.2505 6.3052 6.3196 6.4812 6.5166 0.1563 0.1925 0.6697 0.6695 0.4183 0.0991 0.1007 0.6683 0.1459 0.2421 1.5094 0.2055 0.4121 0.6962 1.7888 0.4371 1.2998 0.6908 1.1641 4.4673 7.3298 4.5635 2.1975 2.4740 7.3815 2.4825 12.5036 3.7997 13.1896 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