Gaussian 09 GINC-KIMIK2024 CBGUSER 000244621 EM64L-G09RevD.01 24-Jan-2018 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 235.6015999999999 0 1 AuxInfo=1/0/N:12,8,9,16,17,14,15,5,6,7,11,13,10,4,1,2,3/E:(9,10)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:36ClOOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s10;s9;s1s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5917.inp" -scrdir="/scratch/" chk=000244621.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244621 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 13 6 10 7 10 5 6 7 8 9 18 19 20 21 22 23 24 25 26 12 27 28 11 29 13 14 30 31 32 15 16 33 17 34 17 35 36 1.728 1.443 1.4358 1.4438 1.4398 1.5445 1.5524 1.5485 1.5317 1.5346 1.1075 1.1086 1.1024 1.1046 1.1046 1.1026 1.1018 1.0941 1.0941 1.5273 1.1085 1.1072 1.5071 1.1082 1.4004 1.4033 1.0961 1.0959 1.0962 1.3966 1.3974 1.0944 1.3983 1.0895 1.399 1.089 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 7 5 5 5 6 6 7 4 4 4 9 9 18 2 2 2 4 4 20 3 3 3 4 4 22 4 4 4 24 24 25 5 5 5 12 12 27 2 2 2 3 3 11 10 10 13 9 9 9 30 30 31 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 6 7 8 7 8 8 9 18 19 18 19 19 4 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 3 11 29 11 29 29 13 14 14 30 31 32 31 32 32 11 15 15 16 33 33 17 34 34 17 35 35 16 36 36 113.5174 113.6993 108.3393 110.3672 111.8057 107.2791 109.0638 109.8579 113.9216 109.89 108.8932 109.2212 109.0861 105.4832 110.5895 108.9342 101.8632 112.5882 112.5592 109.7455 111.0606 101.7013 108.8144 112.596 112.3243 109.7956 109.6665 111.9922 112.1486 107.5715 107.5207 107.7344 111.4648 109.8928 110.2678 109.6197 109.5195 105.9238 108.6217 105.7131 110.4659 106.4123 109.3058 116.0236 121.5197 120.0366 118.4413 111.7104 111.7814 111.1092 107.3767 107.2868 107.3322 119.962 118.1861 121.8519 120.3907 118.6741 120.934 118.8767 120.4458 120.6774 120.199 119.8108 119.99 120.2388 119.6932 120.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 10 10 10 6 6 6 10 10 10 7 7 7 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 5 5 5 27 27 27 28 28 28 2 2 3 3 29 29 10 10 14 14 10 10 13 13 1 1 11 11 11 11 33 33 13 13 34 34 14 14 35 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 10 10 10 7 7 7 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 20 21 3 11 29 4 22 23 2 11 29 9 18 19 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 12 27 28 12 27 28 12 27 28 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 1 15 1 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 36 58.836 -65.4036 178.6822 -60.1518 -174.0133 59.7249 -57.4619 -177.477 66.6779 59.3438 172.7452 -61.2527 177.8247 54.9032 -60.1766 60.6409 -62.2807 -177.3604 -61.9609 175.1175 60.0378 -171.2784 -49.1576 75.5267 -52.1283 69.9925 -165.3233 66.811 -171.0682 -46.3839 169.4056 -77.2874 47.2844 51.5679 164.8748 -70.5533 -66.8586 46.4484 171.0202 -175.6891 -56.3423 64.9279 -55.8995 63.4473 -175.2825 61.4191 -179.234 -57.9638 178.0686 56.3347 -60.0661 -58.6454 179.6206 63.2198 56.1763 -65.5576 178.0416 -60.3876 59.9617 179.8398 61.5044 -178.1462 -58.2682 177.3151 -62.3356 57.5425 -93.9083 85.5199 150.7085 -29.8633 28.8818 -151.69 -0.2599 179.7564 -179.6969 0.3193 -179.933 0.4444 -0.4873 179.89 179.9827 0.1308 -0.0332 -179.8852 0.3753 -179.8123 179.9893 -0.1983 -0.0892 -179.9903 179.7624 -0.1387 -0.0809 179.8198 -179.8931 0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9265 LenP2D= 29740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.92D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00177 0.00286 0.00359 0.00417 0.00589 0.01127 0.01501 0.02009 0.02078 0.02090 0.02106 0.02107 0.02114 0.02117 0.02124 0.02129 0.03199 0.03594 0.03743 0.04265 0.04501 0.04715 0.04837 0.05052 0.05471 0.05494 0.05540 0.05592 0.05675 0.05799 0.06630 0.06851 0.08197 0.08333 0.08892 0.09204 0.10224 0.11631 0.11832 0.12096 0.12278 0.12586 0.12895 0.15039 0.15658 0.15794 0.15942 0.15997 0.16000 0.16001 0.16003 0.16009 0.16022 0.16059 0.16084 0.19301 0.20137 0.21813 0.21933 0.22074 0.22649 0.23850 0.24797 0.25671 0.26606 0.27056 0.28354 0.28800 0.29223 0.29368 0.29870 0.32759 0.32780 0.32827 0.32893 0.32956 0.33175 0.33185 0.33340 0.33420 0.33604 0.34064 0.34126 0.34151 0.34239 0.34332 0.34490 0.34723 0.34858 0.34941 0.35576 0.36009 0.36967 0.37895 0.40305 0.41891 0.42753 0.45663 0.46086 0.46561 0.47427 RFO step: Lambda=-3.72731754D-08. 1 2 3 0.00166294 0.00000202 0.00000000 0.00000183 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.46433 2.79541 2.77788 2.79599 2.75829 2.94281 2.94076 2.93762 2.92409 2.92488 2.10100 2.09939 2.10487 2.08396 2.08128 2.10543 2.08427 2.09095 2.08781 2.91861 2.09135 2.09412 2.85399 2.10855 2.66831 2.67800 2.09085 2.09087 2.08866 2.66048 2.66526 2.06656 2.67030 2.06670 2.67229 2.06917 2.06979 1.90899 1.92014 1.88095 1.91843 1.95808 1.86063 1.91122 1.93125 2.02796 1.90213 1.88791 1.89344 1.89269 1.85194 1.94952 1.90590 1.83420 1.92185 1.94454 1.90549 1.95610 1.82627 1.90219 1.95401 1.91779 1.90473 1.92337 1.93146 1.94755 1.88892 1.88542 1.88534 1.95242 1.91591 1.92150 1.90748 1.90386 1.86032 1.93264 1.88782 1.88430 1.90211 1.89977 1.95751 2.13180 2.09741 2.05377 1.93697 1.93876 1.94447 1.87801 1.88149 1.88139 2.09750 2.04895 2.13673 2.11244 2.05386 2.11678 2.07463 2.09647 2.11208 2.09398 2.09307 2.09614 2.09481 2.08455 2.10382 1.04268 -1.08730 -3.12952 -1.09274 3.10729 0.98539 -1.01917 -3.14027 1.10745 1.08053 -3.12813 -0.98824 -3.13571 1.00278 -1.00335 1.12626 -1.01843 -3.02456 -1.03043 3.10806 1.10193 -3.00577 -0.88499 1.23193 -0.94692 1.17385 -2.99241 1.14297 -3.01944 -0.90252 2.96620 -1.27097 0.84853 0.93219 2.97820 -1.18548 -1.14470 0.90132 3.02082 -2.99530 -0.90669 1.19327 -0.90762 1.18098 -3.00224 1.13839 -3.05619 -0.95623 -3.14085 1.02171 -1.02097 -0.99162 -3.11224 1.12826 1.01249 -1.10813 3.13238 -1.04123 1.04734 -3.13799 1.08424 -3.11037 -1.01252 3.11192 -1.08269 1.01516 -1.50496 1.61472 2.67590 -0.48760 0.57111 -2.59239 -0.02522 3.11838 3.13776 -0.00183 -3.11917 0.03767 0.00148 -3.12486 -3.13964 0.00178 0.00000 3.14143 0.00068 -3.14034 3.12647 -0.01455 0.00223 3.14146 -3.13920 0.00004 -0.00257 3.14140 3.13845 -0.00076 0.00002 0.00002 -0.00006 0.00000 0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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 -0.00013 0.00002 -0.00027 -0.00009 0.00036 -0.00004 0.00000 0.00015 -0.00007 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00010 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00006 -0.00014 -0.00004 0.00012 0.00001 -0.00005 0.00010 -0.00014 0.00011 0.00005 0.00001 -0.00009 -0.00005 -0.00005 0.00003 -0.00013 0.00007 -0.00006 0.00010 -0.00001 0.00005 0.00004 0.00002 0.00001 -0.00007 -0.00004 0.00001 -0.00002 -0.00013 -0.00003 0.00017 0.00000 -0.00007 0.00006 0.00003 -0.00003 -0.00002 0.00005 -0.00023 0.00022 0.00018 -0.00008 -0.00016 0.00007 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-0.00002 -0.00004 -0.00001 -0.00001 -0.00004 -0.00004 -0.00006 0.00009 0.00000 0.00001 0.00011 -0.00014 0.00013 -0.00001 0.00000 -0.00007 -0.00003 -0.00003 -0.00004 -0.00005 -0.00006 0.00005 0.00008 0.00001 0.00000 -0.00004 0.00011 -0.00004 0.00000 -0.00003 -0.00003 0.00005 -0.00007 -0.00010 0.00015 0.00000 -0.00009 0.00010 0.00001 -0.00002 -0.00002 0.00002 -0.00011 0.00025 0.00014 0.00005 -0.00031 -0.00002 -0.00019 0.00023 -0.00004 -0.00002 -0.00005 -0.00001 0.00002 0.00002 0.00004 -0.00007 0.00001 0.00006 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00029 0.00028 0.00032 -0.00030 -0.00045 -0.00065 0.00012 0.00019 0.00019 0.00015 0.00043 0.00023 -0.00041 -0.00040 -0.00036 -0.00044 -0.00042 -0.00039 -0.00032 -0.00031 -0.00027 -0.00007 -0.00013 -0.00002 0.00001 -0.00005 0.00006 -0.00009 -0.00015 -0.00005 -0.00014 -0.00022 -0.00028 -0.00012 -0.00020 -0.00026 -0.00017 -0.00025 -0.00031 -0.00368 -0.00379 -0.00380 -0.00369 -0.00380 -0.00381 -0.00369 -0.00381 -0.00382 0.00040 0.00042 0.00033 0.00042 0.00043 0.00034 0.00033 0.00035 0.00026 0.00048 0.00047 0.00048 0.00054 0.00053 0.00053 0.00054 0.00053 0.00054 0.00197 0.00210 0.00192 0.00205 0.00230 0.00243 -0.00006 0.00014 -0.00019 0.00001 -0.00012 -0.00019 0.00001 -0.00007 0.00018 0.00014 -0.00001 -0.00005 -0.00002 0.00000 0.00006 0.00008 0.00000 0.00002 0.00003 0.00005 0.00002 0.00000 0.00000 -0.00002 3.46429 2.79545 2.77751 2.79593 2.75870 2.94274 2.94074 2.93773 2.92402 2.92491 2.10100 2.09938 2.10485 2.08394 2.08128 2.10543 2.08424 2.09094 2.08779 2.91866 2.09135 2.09410 2.85395 2.10856 2.66831 2.67799 2.09082 2.09083 2.08863 2.66044 2.66525 2.06655 2.67031 2.06668 2.67225 2.06916 2.06979 1.90895 1.92010 1.88089 1.91852 1.95809 1.86065 1.91133 1.93111 2.02809 1.90211 1.88791 1.89337 1.89266 1.85192 1.94947 1.90585 1.83414 1.92190 1.94462 1.90550 1.95610 1.82623 1.90230 1.95397 1.91779 1.90471 1.92334 1.93151 1.94747 1.88882 1.88557 1.88534 1.95233 1.91601 1.92150 1.90746 1.90384 1.86034 1.93253 1.88807 1.88445 1.90215 1.89945 1.95749 2.13161 2.09765 2.05373 1.93695 1.93871 1.94446 1.87803 1.88150 1.88143 2.09744 2.04895 2.13679 2.11243 2.05386 2.11679 2.07459 2.09651 2.11209 2.09401 2.09304 2.09613 2.09481 2.08452 2.10385 1.04296 -1.08701 -3.12920 -1.09304 3.10685 0.98474 -1.01905 -3.14008 1.10765 1.08069 -3.12770 -0.98801 -3.13612 1.00239 -1.00371 1.12582 -1.01886 -3.02495 -1.03075 3.10775 1.10166 -3.00584 -0.88512 1.23191 -0.94691 1.17380 -2.99236 1.14288 -3.01959 -0.90256 2.96606 -1.27119 0.84825 0.93208 2.97801 -1.18574 -1.14487 0.90107 3.02050 -2.99898 -0.91049 1.18947 -0.91131 1.17718 -3.00605 1.13470 -3.06000 -0.96004 -3.14045 1.02213 -1.02064 -0.99120 -3.11181 1.12861 1.01283 -1.10778 3.13264 -1.04075 1.04781 -3.13751 1.08478 -3.10985 -1.01198 3.11247 -1.08216 1.01570 -1.50299 1.61682 2.67782 -0.48555 0.57341 -2.58996 -0.02528 3.11852 3.13757 -0.00182 -3.11929 0.03748 0.00149 -3.12493 -3.13947 0.00193 -0.00002 3.14138 0.00066 -3.14034 3.12653 -0.01447 0.00223 3.14148 -3.13917 0.00009 -0.00255 3.14140 3.13845 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.007484 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533131e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 13 6 10 7 10 5 6 7 8 9 18 19 20 21 22 23 24 25 26 12 27 28 11 29 13 14 30 31 32 15 16 33 17 34 17 35 36 1.8332 1.4793 1.47 1.4796 1.4596 1.5573 1.5562 1.5545 1.5474 1.5478 1.1118 1.1109 1.1138 1.1028 1.1014 1.1141 1.1029 1.1065 1.1048 1.5445 1.1067 1.1082 1.5103 1.1158 1.412 1.4171 1.1064 1.1064 1.1053 1.4079 1.4104 1.0936 1.4131 1.0937 1.4141 1.095 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 6 7 5 5 5 6 6 7 4 4 4 9 9 18 2 2 2 4 4 20 3 3 3 4 4 22 4 4 4 24 24 25 5 5 5 12 12 27 2 2 2 3 3 11 10 10 13 9 9 9 30 30 31 1 1 11 11 11 16 13 13 17 14 14 17 15 15 16 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 6 7 8 7 8 8 9 18 19 18 19 19 4 20 21 20 21 21 4 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 3 11 29 11 29 29 13 14 14 30 31 32 31 32 32 11 15 15 16 33 33 17 34 34 17 35 35 16 36 36 109.3771 110.0159 107.7707 109.9182 112.1899 106.6063 109.505 110.6526 116.1935 108.9837 108.1691 108.4861 108.4432 106.1085 111.6992 109.2 105.0918 110.1139 111.4141 109.1765 112.0763 104.6376 108.9876 111.9566 109.8812 109.1331 110.2011 110.6642 111.5862 108.2271 108.0267 108.0219 111.8653 109.7735 110.0936 109.2906 109.0829 106.5886 110.7322 108.1639 107.9627 108.9827 108.8488 112.157 122.1431 120.173 117.6726 110.9801 111.083 111.4101 107.6021 107.8012 107.7957 120.178 117.3961 122.4258 121.0339 117.6777 121.2825 118.8674 120.1191 121.0135 119.9763 119.924 120.0997 120.0238 119.4358 120.5403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 10 10 10 6 6 6 10 10 10 7 7 7 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 18 18 18 19 19 19 5 5 5 27 27 27 28 28 28 2 2 3 3 29 29 10 10 14 14 10 10 13 13 1 1 11 11 11 11 33 33 13 13 34 34 14 14 35 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 10 10 10 7 7 7 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 20 21 3 11 29 4 22 23 2 11 29 9 18 19 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 3 22 23 3 22 23 3 22 23 24 25 26 24 25 26 24 25 26 12 27 28 12 27 28 12 27 28 30 31 32 30 31 32 30 31 32 13 14 13 14 13 14 1 15 1 15 16 33 16 33 17 34 17 34 17 35 17 35 16 36 16 36 15 36 15 59.7409 -62.2976 -179.3085 -62.6096 178.0347 56.4588 -58.394 -179.9244 63.4525 61.91 -179.2285 -56.622 -179.6628 57.4552 -57.4875 64.53 -58.352 -173.2947 -59.0394 178.0785 63.1358 -172.2179 -50.7064 70.5842 -54.2548 67.2567 -171.4527 65.4875 -173.001 -51.7104 169.9506 -72.8214 48.6169 53.4106 170.6386 -67.9231 -65.5862 51.6417 173.08 -171.6178 -51.9496 68.3694 -52.0029 67.6653 -172.0157 65.2249 -175.1069 -54.7879 -179.9577 58.5397 -58.497 -56.8159 -178.3184 64.6448 58.0116 -63.491 179.4722 -59.6581 60.0082 -179.7936 62.1225 -178.2112 -58.013 178.3001 -62.0336 58.1646 -86.2281 92.5169 153.3176 -27.9374 32.7223 -148.5327 -1.445 178.6698 179.7801 -0.1051 -178.7153 2.1585 0.0848 -179.0414 -179.8883 0.1023 -0.0001 179.9905 0.0391 -179.9285 179.1336 -0.8339 0.1276 179.9926 -179.8629 0.0021 -0.1474 179.9891 179.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,8,9,16,17,14,15,5,6,7,11,13,10,4,1,2,3/E:(9,10)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:36ClOOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s10;s9;s1s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.611966 0.000000 4.370741 2.335566 0.000000 5.710811 2.463319 2.467709 0.000000 6.824930 3.790874 3.812244 1.544522 0.000000 4.650667 1.443043 2.814805 1.552404 2.510848 0.000000 5.310881 2.812183 1.443839 1.548544 2.539363 2.497204 0.000000 6.497630 2.989121 3.010182 1.531661 2.547361 2.511811 2.520983 0.000000 8.030306 5.031274 4.452509 2.581215 1.534586 3.914141 3.065836 3.098194 0.000000 3.058632 1.435813 1.439812 2.903169 4.249123 2.407789 2.414304 3.601718 5.264352 0.000000 2.713662 2.346229 2.360179 4.208202 5.655879 3.678171 3.689497 4.526483 6.602994 1.507053 0.000000 9.194623 6.304144 5.896379 3.927064 2.530389 5.038165 4.473971 4.478870 1.527289 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4.287089 3.556781 2.808005 1.106695 5.667442 6.989341 2.177034 8.209737 7.246983 9.446659 8.611575 9.619676 3.092895 2.526847 4.745452 4.499022 3.216269 4.050397 3.867888 2.912496 2.328291 0.000000 7.906488 5.297448 4.239503 2.891136 2.191383 4.296553 2.826806 3.503324 1.108161 5.193890 6.562441 2.175431 7.721316 6.945155 8.996632 8.330346 9.261164 2.541277 3.096037 4.443179 4.876043 2.364466 2.940951 4.419052 4.024641 3.103663 1.775687 0.000000 2.724385 2.101797 2.104244 3.219011 4.263200 2.598016 2.616338 4.301902 5.405008 1.115797 2.190206 6.568986 2.759224 3.422852 4.145123 4.612853 4.900801 4.010094 4.904621 2.365987 3.588713 3.604968 2.399024 4.111365 5.054927 4.970512 5.935125 5.218702 0.000000 9.373150 6.586722 6.573405 4.292532 2.822563 5.186576 5.163884 4.733297 2.198462 7.073845 8.542116 1.106431 9.545364 9.116447 10.894437 10.515529 11.330802 3.119733 2.575798 5.228971 5.163763 5.141736 5.193795 5.827543 4.479254 4.665363 2.543201 3.103269 7.020805 0.000000 8.829858 6.542610 6.160679 4.295796 2.826915 5.194160 4.687710 5.178047 2.199770 6.697620 8.193713 1.106438 9.125537 8.876122 10.503546 10.284195 11.025383 2.571079 3.139497 4.954588 5.497001 4.653121 4.378603 6.208491 5.274362 5.098601 3.104808 2.541748 6.422546 1.785721 0.000000 9.997168 7.302849 6.677312 4.826504 3.528562 6.040321 5.232643 5.226798 2.203014 7.478296 8.911326 1.105270 10.014699 9.347519 11.335079 10.742503 11.661167 3.784853 3.789044 6.094010 6.277985 4.868317 5.236352 6.299690 5.266318 4.815805 2.522628 2.521091 7.428970 1.787045 1.786989 0.000000 4.975348 3.369121 2.391040 4.398651 5.918274 4.477479 3.764849 4.193159 6.572848 2.705607 2.154969 8.090169 3.403559 1.093575 3.919130 2.187898 3.445501 6.320264 6.525920 5.143640 5.151372 4.018990 4.511372 3.315120 5.088013 4.469381 6.508379 6.290370 3.701161 8.560142 8.393704 8.681950 0.000000 2.881983 5.285228 5.818143 7.567661 8.879215 6.618494 7.074667 8.024760 10.061099 4.730784 3.454715 11.327950 2.173343 3.919391 1.093651 3.446352 2.187536 8.763857 9.305798 6.643461 7.136270 7.849698 7.133787 7.255084 8.653539 8.743064 10.370648 9.883571 4.843554 11.681944 11.248508 12.182430 5.012541 0.000000 5.728058 5.326887 4.789856 6.853394 8.392623 6.673347 6.234305 6.574327 9.096441 4.711562 3.449768 10.613029 3.895290 2.174609 3.441310 1.094959 2.179846 8.744554 8.935849 7.269801 7.226966 6.489521 6.857347 5.577936 7.346585 6.865798 8.999545 8.798036 5.555244 11.061970 10.896686 11.201661 2.524541 4.354369 0.000000 4.950042 6.056489 6.086678 8.122945 9.612156 7.511973 7.539787 8.168432 10.575415 5.452845 3.942838 12.006228 3.421186 3.441677 2.172011 2.184828 1.095287 9.742490 10.094930 7.853492 8.027969 8.057022 7.893516 7.213178 8.864106 8.688579 10.663072 10.321998 5.976435 12.411427 12.117007 12.731671 4.358744 2.514885 2.519812 0.000000 0.9507538 0.1926981 0.1727299 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= 206 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9210 LenP2D= 29468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.76D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1154.00628149079 -1154.09370711891 -0.087425628122 -1154.33653177198 -0.242824653072 -1154.33883693542 -0.002305163433 -1154.36037844935 -0.021541513934 -1154.36087519316 -0.000496743811 -1154.36090742625 -0.000032233092 -1154.36091336246 -0.000005936210 -1154.36076046498 0.000152897479 -1154.36076054025 -0.000000075273 -1154.36076068962 -0.000000149367 -1154.36076091770 -0.000000228080 -1154.36076092227 -0.000000004569 -1154.36076092266 -0.000000000387 -1154.36076092268 -0.000000000024 -1154.36076092266 0.000000000020 -1154.36076092 16 1.150364341839e+03 -5.421303926985e+03 1.761358846860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.17295010e-01 2.34862875e-01 -9.01502031e-02 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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005331595 -0.046447868 -0.007002392 -0.018338721 -0.005107276 0.017929519 -0.013604419 0.014052716 -0.011672601 0.006130171 -0.008259089 0.000858374 -0.001265487 0.000085853 0.001182623 0.004436257 0.002234514 0.005661545 0.004128225 0.006140691 -0.000672288 -0.008459839 0.004397085 0.001058733 -0.000082921 0.003457103 -0.000253506 0.000429267 0.011522126 0.001892036 0.002907940 -0.005925110 -0.007320303 0.004485952 0.002589613 -0.002160904 -0.003905166 0.027049141 0.003695582 0.007960302 0.006457059 0.001311839 -0.007397769 -0.001827907 0.000789671 0.000149593 0.009848558 0.002164063 -0.009999466 0.002867319 0.001194773 -0.000517356 -0.001382267 -0.002384181 0.000385709 0.000592812 0.001447713 0.005340896 -0.005174148 -0.004320370 0.007730378 -0.001470261 -0.002148937 0.006387053 -0.003999099 0.000390874 0.005238506 -0.006147555 -0.002783670 -0.001160826 0.000689701 0.000639767 0.003763070 -0.002818291 0.006504787 0.003088551 0.004949709 -0.003357281 0.000960262 -0.001292771 -0.000104779 0.000055164 -0.000747516 -0.000728805 -0.002290517 -0.004187406 -0.001407618 0.001395347 -0.001142599 0.006493855 -0.000723210 -0.005889439 -0.003543205 0.004433840 0.003810213 -0.002843579 -0.000458759 -0.001344559 -0.001276210 -0.001928455 -0.002538210 -0.000270912 -0.000750387 0.004052641 0.000717985 -0.003854779 0.000904517 0.000317801 0.046447868 0.007308989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.37392998368 -1154.37397273872 -0.000042755043 -1154.37397279509 -0.000000056370 -1154.37397285836 -0.000000063269 -1154.37397287923 -0.000000020870 -1154.37397288062 -0.000000001383 -1154.37397288073 -0.000000000113 -1154.37397288072 0.000000000013 -1154.37397288 8 1.149519690619e+03 -5.379995891834e+03 1.741223210123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701788 -18.771846 -18.767254 -9.999837 -9.968482 -9.946962 -9.943549 -9.927753 -9.919902 -9.919380 -9.918145 -9.912686 -9.912346 -9.901405 -9.898513 -9.887312 -9.880292 -9.180801 -7.006438 -6.992935 -6.992535 -0.973964 -0.908525 -0.810335 -0.760553 -0.756085 -0.710238 -0.690705 -0.669315 -0.632594 -0.617509 -0.615804 -0.586961 -0.552189 -0.538540 -0.526785 -0.493408 -0.473204 -0.448883 -0.438790 -0.433436 -0.416949 -0.412482 -0.406587 -0.401104 -0.394395 -0.382543 -0.372518 -0.362696 -0.353861 -0.344631 -0.341483 -0.330960 -0.324310 -0.320673 -0.318893 -0.317117 -0.303391 -0.294132 -0.288082 -0.285029 -0.273443 -0.268710 -0.264118 -0.234613 -0.223164 -0.220408 -0.209777 -0.052538 -0.043967 -0.015985 0.050514 0.057530 0.073050 0.082119 0.094687 0.106393 0.110813 0.113665 0.117860 0.122933 0.126240 0.130718 0.135659 0.137420 0.138968 0.147699 0.153363 0.156828 0.168685 0.173595 0.178915 0.180848 0.191582 0.193438 0.197724 0.207990 0.209758 0.220690 0.222696 0.232722 0.238448 0.240691 0.250677 0.258877 0.261930 0.267435 0.273878 0.277739 0.291521 0.297191 0.306161 0.313773 0.318345 0.330850 0.335892 0.349716 0.352768 0.355441 0.361921 0.365519 0.371051 0.379181 0.389687 0.396563 0.398319 0.409806 0.412108 0.416256 0.422472 0.429251 0.437516 0.440854 0.461695 0.473782 0.481966 0.490440 0.511528 0.523181 0.529333 0.540513 0.566803 0.575148 0.590151 0.604840 0.617423 0.639133 0.649781 0.675358 0.691497 0.709530 0.730448 0.739435 0.789003 0.829048 0.842298 0.865967 0.875688 0.890960 0.903672 0.920238 0.928841 0.936223 0.960224 0.965086 0.982128 1.000886 1.016801 1.022216 1.030180 1.035878 1.048804 1.062500 1.087717 1.092779 1.112061 1.117567 1.131885 1.140116 1.172297 1.178406 1.192506 1.206158 1.219890 1.229061 1.253523 1.284062 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-0.02830 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97471 1.00999 1.08804 0.92969 1.80235 1.78296 1.80221 0.22729 0.22893 0.22783 0.91835 0.67042 0.91129 0.95146 0.60014 0.97479 1.13246 0.85924 0.95215 0.91354 1.01781 1.31087 1.06562 0.26328 0.44276 0.26634 1.13240 0.85930 0.94506 0.92319 0.98171 1.13429 1.29202 0.22220 0.33210 0.43748 1.17436 0.81400 0.72597 0.47858 0.85895 0.86148 0.85496 -0.01198 -0.06583 -0.04557 1.17432 0.81416 0.72124 0.65722 0.85804 0.88132 0.91057 0.06138 0.14996 0.19704 1.17444 0.81401 0.74197 0.64523 0.71538 0.89986 0.96221 0.05856 0.12790 0.26135 1.17443 0.81401 0.74241 0.64126 0.70904 0.95474 0.91378 0.07045 0.26117 0.12886 1.17423 0.81428 0.72262 0.71909 0.93780 0.88040 0.89338 0.24784 0.16659 0.19119 1.17429 0.81427 0.72294 0.61785 0.85670 0.88763 0.91123 0.06039 0.15330 0.18967 1.17453 0.81392 0.75348 0.60617 0.86802 0.85429 0.77250 0.02364 0.14758 0.09058 1.17432 0.81385 0.75461 0.40136 0.89637 0.91307 0.79921 -0.21045 -0.28268 0.19909 1.17426 0.81436 0.72434 0.69043 0.87682 0.90564 0.91749 0.15327 0.20722 0.22708 1.17450 0.81379 0.74234 0.75086 0.94859 0.75045 0.82994 0.08431 -0.01888 0.25701 1.17440 0.81398 0.75583 0.55920 0.94326 0.92187 0.74268 0.08839 0.12795 0.22195 1.17438 0.81408 0.75410 0.51364 0.90984 0.93305 0.77469 0.05297 0.07882 0.23196 1.17440 0.81415 0.75415 0.52224 0.91189 0.93786 0.75982 -0.02326 0.13775 0.24718 1.17443 0.81416 0.75750 0.52905 0.94157 0.90545 0.75285 0.13165 -0.02452 0.23979 0.51272 0.29551 0.51250 0.28780 0.51304 0.29486 0.51615 0.24600 0.51741 0.24436 0.51355 0.29285 0.50742 0.23539 0.51065 0.28305 0.51201 0.27806 0.51533 0.26771 0.51631 0.27403 0.51193 0.27392 0.51063 0.27823 0.51073 0.27934 0.51100 0.26964 0.51067 0.21701 0.51167 0.23300 0.51525 0.25286 0.51496 0.25101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.068299 -0.224062 -0.259754 0.355070 -0.425254 -0.400906 -0.410160 -0.747414 -0.388265 -0.104697 0.541254 -0.690912 -0.332910 -0.349499 -0.237537 -0.236182 -0.221920 0.191761 0.199699 0.192099 0.237850 0.238226 0.193601 0.257194 0.206301 0.209937 0.216958 0.209661 0.214151 0.211143 0.209931 0.219362 0.272326 0.255325 0.231891 0.234028 0.00000 7.65496534e-01 3.08565426e-01 -1.89753828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9457 0.7843 -0.4823 2.1526 -91.6374 -108.5939 -113.6622 -5.5505 -0.4304 1.5657 12.9938 -3.9628 -9.0310 -5.5505 -0.4304 1.5657 -66.5410 61.7517 7.6324 -3.0080 33.3747 8.5217 19.3663 10.7605 2.6585 -4.8506 -6448.1350 -1152.8075 -438.0516 -148.0701 -19.8323 -186.1189 -28.2439 13.1269 -35.6569 -1317.1017 -1268.7885 -278.0038 -16.1894 -11.5824 -43.4972 0 -1154.3739729 6.936E-9 2.215E-5 9.6605464,-2.9462085,-6.7143379,-4.1266435,-0.3199771,1.1640718 C01 [X(C14H19Cl1O2)] 0.7654965 0.3085654 -0.1897538 @ 0.000013229 -0.000026899 -0.000007811 -0.000025577 0.000023445 -0.000056023 0.000044872 0.000048571 -0.000022852 -0.000012274 0.000001184 0.000013174 -0.000004801 0.000009686 0.000000806 0.000053282 -0.000023777 -0.000010463 -0.000000539 -0.000009549 -0.000008087 0.000009492 0.000003816 -0.000014241 -0.000007308 0.000009809 0.000002109 -0.000061572 -0.000089312 0.000098629 0.000040163 -0.000033231 -0.000008258 0.000011028 -0.000001637 0.000001067 -0.000024442 0.000074029 0.000016139 -0.000025500 0.000010835 -0.000005878 0.000002342 -0.000055527 -0.000005846 -0.000001718 -0.000024213 0.000000575 0.000008222 0.000014456 -0.000000260 0.000004377 0.000003512 -0.000001841 -0.000000827 0.000005090 -0.000005138 -0.000004104 0.000006434 0.000005520 -0.000009739 -0.000000630 -0.000001581 -0.000008226 0.000007909 0.000003818 0.000002801 0.000013014 0.000000175 0.000001366 -0.000003174 -0.000001643 -0.000017093 0.000003411 0.000001438 0.000004697 -0.000011086 0.000009013 0.000001925 0.000009251 -0.000002513 0.000002027 0.000003039 0.000004676 0.000007850 0.000018231 -0.000010945 -0.000002072 0.000010131 -0.000008417 0.000000312 0.000017210 0.000004006 -0.000004613 0.000004943 0.000005075 -0.000005353 -0.000002495 0.000005354 0.000008432 0.000001550 -0.000001914 -0.000002264 -0.000010744 0.000001482 0.000001604 -0.000007281 0.000000654 235.6015999999999 AuxInfo=1/0/N:12,8,9,16,17,14,15,5,6,7,11,13,10,4,1,2,3/E:(9,10)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:36ClOOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s10;s9;s1s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000244621 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H19ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.6015999999999 0 1 AuxInfo=1/0/N:12,8,9,16,17,14,15,5,6,7,11,13,10,4,1,2,3/E:(9,10)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:36ClOOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s10;s9;s1s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20290.inp" -scrdir="/scratch/" chk=000244621-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244621 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000058 0.096948 0.028578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.900933e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1334.8789885710 216 496 216 68 68 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,8,9,16,17,14,15,5,6,7,11,13,10,4,1,2,3/E:(9,10)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:36ClOOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s10;s9;s1s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.603201 0.000000 4.506550 2.410496 0.000000 5.660210 2.512406 2.516859 0.000000 6.683698 3.843877 3.866836 1.557267 0.000000 4.528248 1.479265 2.862880 1.556181 2.515165 0.000000 5.313557 2.864478 1.479576 1.554522 2.547755 2.494189 0.000000 6.548111 3.035816 3.064567 1.547362 2.576733 2.534566 2.551010 0.000000 7.992486 5.134139 4.579496 2.636008 1.547780 3.951548 3.161066 3.148677 0.000000 3.152173 1.469991 1.459625 2.908003 4.252503 2.406665 2.407913 3.632348 5.338437 0.000000 2.820825 2.413698 2.417755 4.300244 5.723586 3.731208 3.739131 4.710045 6.758178 1.510267 0.000000 9.059572 6.397083 6.013147 3.988864 2.561552 5.068996 4.552995 4.566302 1.544464 6.659704 8.128669 0.000000 1.833247 3.249255 3.710896 5.413150 6.731896 4.555807 4.915871 5.953829 7.888945 2.558090 1.412010 9.170306 0.000000 4.124908 3.284621 2.773766 4.848904 6.367568 4.594664 4.230862 4.859999 7.200169 2.537837 1.417136 8.672908 2.420880 0.000000 2.778146 4.487215 4.850229 6.698396 8.075373 5.872971 6.171368 7.071848 9.192800 3.861273 2.471384 10.516895 1.407868 2.825850 0.000000 4.633124 4.507430 4.162283 6.242691 7.768689 5.899827 5.630565 6.164790 8.600437 3.840516 2.461373 10.080122 2.800339 1.410395 2.448701 0.000000 4.100611 4.999130 5.024869 7.046964 8.526411 6.442307 6.466013 7.156005 9.503679 4.357580 2.847566 10.923612 2.428938 2.445808 1.413061 1.414117 0.000000 6.346749 4.051555 4.079596 2.188060 1.111799 2.712170 2.761196 3.526431 2.173240 4.290930 5.800978 2.764053 6.654773 6.632801 8.045129 8.024821 8.647447 0.000000 7.079126 4.118511 4.666944 2.176744 1.110947 2.699394 3.497922 2.826797 2.172050 4.848546 6.273491 2.772649 7.211613 6.938665 8.540156 8.306548 9.022480 1.776430 0.000000 4.195789 2.124291 3.284854 2.203295 2.675523 1.113847 2.790953 3.504419 4.163280 2.667868 4.036378 5.069039 4.632207 5.122944 6.015314 6.401910 6.779426 2.395943 2.925886 0.000000 5.116694 2.062484 3.842600 2.211555 2.857595 1.102785 3.474597 2.730128 4.303122 3.330246 4.474180 5.278640 5.201569 5.265294 6.440209 6.489200 6.999167 3.195963 2.590266 1.806586 0.000000 6.289932 3.835918 2.055660 2.215822 2.921969 3.476584 1.101365 2.759487 2.968292 3.321993 4.472279 4.400125 5.732825 4.687112 6.895990 6.040639 7.021308 3.282325 3.930753 3.836599 4.356229 0.000000 5.085204 3.300772 2.122066 2.199055 2.698914 2.793347 1.114146 3.514614 3.366894 2.680063 4.055839 4.511898 5.017132 4.792257 6.334463 6.152312 6.815132 2.445222 3.703329 2.628185 3.834060 1.805190 0.000000 6.107728 2.632002 2.777828 2.188491 3.526461 2.710258 2.838754 1.102947 4.196527 3.223521 4.012055 5.645996 5.276946 3.981187 6.272031 5.211159 6.237396 4.351977 3.780492 3.772897 2.929321 3.130778 3.872274 0.000000 7.112272 3.530289 4.086419 2.197050 2.773325 2.847502 3.517027 1.106484 3.382452 4.433022 5.493366 4.574226 6.640226 5.691880 7.747978 6.939976 7.873138 3.791509 2.573944 3.817564 2.601046 3.773800 4.362462 1.790039 0.000000 7.373849 3.986583 3.400504 2.207456 2.916179 3.508516 2.776428 1.104823 2.914180 4.311190 5.339416 4.367527 6.668820 5.302818 7.742485 6.585151 7.699928 3.913626 3.319907 4.373994 3.794139 2.526955 3.775702 1.786426 1.789234 0.000000 8.505135 5.350867 4.815668 2.885823 2.186177 4.287089 3.556780 2.808004 1.106696 5.667442 6.989341 2.177035 8.209737 7.246983 9.446659 8.611575 9.619677 3.092895 2.526847 4.745452 4.499022 3.216269 4.050396 3.867887 2.912496 2.328291 0.000000 7.906488 5.297447 4.239502 2.891136 2.191383 4.296553 2.826805 3.503324 1.108160 5.193890 6.562441 2.175431 7.721316 6.945155 8.996632 8.330346 9.261164 2.541277 3.096037 4.443179 4.876042 2.364467 2.940951 4.419051 4.024641 3.103663 1.775686 0.000000 2.724386 2.101797 2.104245 3.219011 4.263200 2.598016 2.616338 4.301903 5.405009 1.115797 2.190206 6.568986 2.759224 3.422852 4.145122 4.612853 4.900801 4.010095 4.904621 2.365986 3.588713 3.604968 2.399025 4.111365 5.054928 4.970512 5.935125 5.218703 0.000000 9.373150 6.586722 6.573405 4.292531 2.822563 5.186576 5.163883 4.733297 2.198462 7.073845 8.542116 1.106430 9.545363 9.116447 10.894437 10.515528 11.330802 3.119732 2.575798 5.228970 5.163762 5.141736 5.193795 5.827542 4.479254 4.665363 2.543201 3.103269 7.020805 0.000000 8.829858 6.542610 6.160678 4.295795 2.826915 5.194159 4.687709 5.178046 2.199770 6.697620 8.193713 1.106438 9.125537 8.876122 10.503546 10.284195 11.025383 2.571078 3.139497 4.954588 5.497000 4.653121 4.378602 6.208491 5.274361 5.098601 3.104808 2.541748 6.422546 1.785721 0.000000 9.997169 7.302849 6.677312 4.826504 3.528563 6.040321 5.232642 5.226798 2.203014 7.478296 8.911327 1.105270 10.014699 9.347518 11.335079 10.742503 11.661167 3.784853 3.789045 6.094010 6.277985 4.868317 5.236352 6.299690 5.266318 4.815805 2.522628 2.521091 7.428970 1.787045 1.786989 0.000000 4.975348 3.369121 2.391040 4.398652 5.918274 4.477479 3.764849 4.193159 6.572848 2.705607 2.154969 8.090168 3.403560 1.093576 3.919131 2.187898 3.445502 6.320265 6.525919 5.143640 5.151372 4.018989 4.511372 3.315121 5.088013 4.469380 6.508378 6.290370 3.701161 8.560142 8.393703 8.681949 0.000000 2.881983 5.285228 5.818143 7.567662 8.879215 6.618494 7.074667 8.024761 10.061099 4.730784 3.454715 11.327950 2.173343 3.919391 1.093651 3.446352 2.187536 8.763857 9.305798 6.643461 7.136271 7.849698 7.133788 7.255084 8.653540 8.743065 10.370648 9.883571 4.843554 11.681944 11.248508 12.182430 5.012542 0.000000 5.728059 5.326887 4.789856 6.853395 8.392623 6.673347 6.234305 6.574327 9.096441 4.711562 3.449768 10.613029 3.895290 2.174609 3.441310 1.094960 2.179846 8.744554 8.935849 7.269800 7.226966 6.489520 6.857347 5.577936 7.346585 6.865797 8.999545 8.798036 5.555244 11.061970 10.896686 11.201661 2.524541 4.354369 0.000000 4.950042 6.056489 6.086678 8.122945 9.612155 7.511972 7.539787 8.168433 10.575415 5.452845 3.942837 12.006228 3.421186 3.441677 2.172011 2.184828 1.095286 9.742491 10.094930 7.853491 8.027969 8.057022 7.893516 7.213178 8.864106 8.688578 10.663072 10.321998 5.976434 12.411427 12.117006 12.731670 4.358745 2.514885 2.519813 0.000000 C14H19ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.6015999999999 AuxInfo=1/0/N:12,8,9,16,17,14,15,5,6,7,11,13,10,4,1,2,3/E:(9,10)(16,17)/CRV:4.3,5.3,6.3,7.3,11.3,12.3/rA:36ClOOCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s3s4;s4;s5;s2s3;s10;s9;s1s11;s11;s13;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s12;s12;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9507537 0.1926981 0.1727299 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= 10440 NPrTT= 51773 LenC2= 9210 LenP2D= 29468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.76D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1154.04750827394 -1154.12319245604 -0.075684182098 -1154.34742388400 -0.224231427967 -1154.34991069697 -0.002486812970 -1154.37344990698 -0.023539210010 -1154.37407218224 -0.000622275257 -1154.37411771428 -0.000045532043 -1154.37412711135 -0.000009397071 -1154.37393964439 0.000187466966 -1154.37393958158 0.000000062809 -1154.37393997144 -0.000000389858 -1154.37394013842 -0.000000166986 -1154.37394014438 -0.000000005960 -1154.37394014478 -0.000000000393 -1154.37394014485 -0.000000000074 -1154.37394014482 0.000000000029 -1154.37394014 16 1.149519667233e+03 -5.379995526180e+03 1.741222930231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754444. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.67D+02 6.57D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 6.44D+01 1.88D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 3.42D-01 6.00D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.59D-04 8.76D-04. 64 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.01D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 3.17D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.03D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 502 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.094 -9.715 167.752 3.264 -0.040 106.534 313.663 -12.652 326.083 6.984 2.325 178.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2405.600S 2018-01-24T07:52:29.000+01:00 -100.70179 -18.77184 -18.76726 -9.99984 -9.96849 -9.94697 -9.94356 -9.92776 -9.91990 -9.91939 -9.91815 -9.91269 -9.91235 -9.90140 -9.89851 -9.88731 -9.88030 -9.18081 -7.00644 -6.99294 -6.99254 -0.97397 -0.90853 -0.81034 -0.76055 -0.75609 -0.71024 -0.69071 -0.66932 -0.63259 -0.61751 -0.61581 -0.58696 -0.55219 -0.53854 -0.52678 -0.49341 -0.47320 -0.44888 -0.43879 -0.43344 -0.41695 -0.41248 -0.40659 -0.40111 -0.39440 -0.38255 -0.37252 -0.36270 -0.35386 -0.34464 -0.34149 -0.33096 -0.32431 -0.32067 -0.31889 -0.31712 -0.30339 -0.29413 -0.28809 -0.28503 -0.27344 -0.26871 -0.26412 -0.23461 -0.22316 -0.22041 -0.20978 -0.05254 -0.04397 -0.01599 0.05051 0.05753 0.07305 0.08212 0.09468 0.10639 0.11081 0.11367 0.11785 0.12294 0.12624 0.13071 0.13566 0.13742 0.13897 0.14769 0.15336 0.15683 0.16868 0.17359 0.17891 0.18084 0.19159 0.19344 0.19772 0.20799 0.20976 0.22069 0.22270 0.23272 0.23845 0.24070 0.25068 0.25888 0.26193 0.26740 0.27383 0.27771 0.29151 0.29719 0.30616 0.31378 0.31835 0.33084 0.33589 0.34971 0.35276 0.35544 0.36192 0.36550 0.37105 0.37918 0.38968 0.39656 0.39828 0.40980 0.41210 0.41625 0.42247 0.42926 0.43752 0.44085 0.46170 0.47377 0.48196 0.49046 0.51153 0.52320 0.52936 0.54052 0.56679 0.57514 0.59016 0.60485 0.61742 0.63913 0.64978 0.67535 0.69151 0.70950 0.73048 0.73942 0.78900 0.82904 0.84231 0.86597 0.87568 0.89096 0.90366 0.92023 0.92883 0.93621 0.96022 0.96508 0.98212 1.00085 1.01681 1.02222 1.03018 1.03584 1.04882 1.06250 1.08772 1.09278 1.11204 1.11756 1.13187 1.14010 1.17231 1.17841 1.19251 1.20615 1.21990 1.22906 1.25352 1.28406 1.29687 1.31479 1.33641 1.42025 1.46472 1.49448 1.75083 1.83095 5.88560 5.91630 5.93601 8.84959 22.31385 22.46145 22.51717 22.55691 22.56644 22.58421 22.59158 22.64334 22.65187 22.65903 22.67043 22.68026 22.69222 22.77562 41.54160 41.56972 217.75545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.068291 -0.224111 -0.259826 0.355139 -0.425438 -0.401005 -0.410263 -0.747342 -0.388054 -0.104449 0.541199 -0.690975 -0.332804 -0.349507 -0.237655 -0.236215 -0.221894 0.191767 0.199715 0.192122 0.237886 0.238278 0.193586 0.257183 0.206292 0.209922 0.216902 0.209631 0.214114 0.211153 0.209942 0.219370 0.272356 0.255337 0.231912 0.234023 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 Cl O O C C C C C C C C C C C C C C -0.068291 -0.224111 -0.259826 0.355139 -0.033956 0.029004 0.021601 -0.073946 0.038479 0.109665 0.541199 -0.050509 -0.332804 -0.077152 0.017682 -0.004303 0.012128 0.00000 -7.81578062e-01 -2.49778843e-01 -2.09617122e-01 2.15093721e+02 -9.71533255e+00 1.67752470e+02 3.26441168e+00 -4.00250149e-02 1.06534265e+02 -10.0257 -0.0014 -0.0012 -0.0011 5.2762 6.2804 21.4480 33.0667 58.4826 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3251 33.0232 58.4516 61.1462 88.1414 125.8975 140.3547 170.8956 181.7831 199.4277 221.9230 233.2522 252.7863 285.8106 302.2985 320.6183 338.7338 397.6271 403.6618 410.3230 418.3456 451.4929 477.9405 538.5812 554.1946 619.2965 648.2690 695.8590 722.9948 736.2857 762.3696 766.2928 849.6253 854.5367 862.5629 875.8497 886.8799 923.4085 927.7112 934.5445 947.9946 959.0439 961.5486 989.5977 993.1470 1013.4553 1027.1119 1042.7117 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