Gaussian 09 GINC-KIMIK2020 CBGUSER 000298576 EM64L-G09RevD.01 19-Apr-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 267.66659999999985 0 1 AuxInfo=1/0/N:12,18,11,16,17,9,10,14,15,6,7,13,8,5,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,17.1,18.3/rA:37ClS3OO1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s1s2s5;s6;s7;s9s10;s8;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24066.inp" -scrdir="/scratch/" chk=000298576.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 000298576 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 35 32 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 31.9720718 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 8 4 8 13 5 32 6 7 8 9 19 20 10 21 22 12 11 23 24 11 25 26 27 28 29 30 31 14 15 16 33 17 34 18 35 18 36 37 1.7859 1.4894 1.8783 1.7879 1.452 0.9807 1.5419 1.5378 1.5524 1.5339 1.1066 1.1077 1.5318 1.1076 1.1174 1.5098 1.5334 1.1077 1.1068 1.5338 1.1071 1.1078 1.1074 1.1057 1.0999 1.1012 1.102 1.3932 1.3949 1.4007 1.0948 1.3987 1.0898 1.398 1.0886 1.4006 1.088 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 4 4 8 5 3 3 3 6 6 7 5 5 5 9 9 19 5 5 5 10 10 21 1 1 1 2 2 5 6 6 6 11 11 23 7 7 7 11 11 25 9 9 9 10 10 27 8 8 8 29 29 30 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 13 13 32 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 2 5 12 5 12 12 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 106.886 105.9586 98.3454 110.5835 108.7961 110.5072 99.2711 110.9136 113.1675 113.5321 112.1319 109.988 108.7202 108.8187 110.2589 106.7825 111.6105 110.2706 110.6356 109.299 109.9755 104.8288 112.3178 109.5689 108.421 105.6269 106.4875 114.4482 112.0613 109.5066 109.4156 109.9172 109.8905 105.8587 111.1148 109.4694 110.0832 110.1643 110.2027 105.6635 110.9185 109.8283 110.0824 109.6969 110.1904 106.0069 112.608 111.7371 111.3034 105.4278 108.5864 106.8376 120.5179 118.1106 121.2924 119.307 120.314 120.3763 119.255 121.0462 119.6981 119.9185 119.8895 120.192 119.9631 120.0517 119.9847 120.2551 119.9336 119.8108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4 4 4 13 13 13 4 4 8 8 32 32 32 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 5 5 5 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 15 15 2 2 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 8 8 8 13 13 13 13 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 1 5 12 1 5 12 14 15 14 15 6 7 8 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 2 12 1 2 12 1 2 12 11 23 24 11 23 24 11 23 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 37 57.0408 -62.3508 175.578 -52.5278 -171.9195 66.0094 -27.1278 149.6794 83.1941 -99.9987 -82.606 39.3914 158.9277 68.8053 -52.4254 -169.0196 -52.945 -174.1758 69.23 178.1199 56.8892 -59.705 -65.9839 172.3303 56.8236 54.7594 -66.9265 177.5669 -176.5011 61.8131 -53.6936 -165.716 -44.5232 72.2778 79.136 -159.6711 -42.8701 -48.4421 72.7508 -170.4483 53.3243 -68.9195 175.4703 175.2254 52.9816 -62.6286 -67.9702 169.786 54.1759 -56.7589 -178.6597 65.6089 65.487 -56.4137 -172.1451 -179.9426 58.1567 -57.5747 60.2573 -58.1838 -177.5361 -60.8067 -179.2478 61.3999 -177.112 64.4469 -54.9053 -54.539 66.8867 -176.758 67.4705 -171.1038 -54.7485 -176.4138 -54.9881 61.3672 56.1213 -65.3815 178.2774 177.6166 56.1137 -60.2273 -66.1773 172.3199 55.9788 177.7506 -1.6532 1.0462 -178.3576 -177.849 1.854 -1.0677 178.6352 -0.3501 179.7334 179.0533 -0.8632 0.3934 -179.8867 -179.3137 0.4062 -0.3049 179.9475 179.6113 -0.1363 0.2829 -179.9692 -179.4372 0.3107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10705 LenP2D= 33568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.00D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00477 0.00528 0.00600 0.00633 0.01258 0.01529 0.01771 0.01881 0.02066 0.02088 0.02096 0.02100 0.02101 0.02116 0.02128 0.02184 0.02414 0.02894 0.03208 0.03808 0.03963 0.04276 0.04563 0.04747 0.04893 0.04973 0.05455 0.05763 0.05839 0.05940 0.06310 0.06881 0.07047 0.07857 0.07909 0.08078 0.08122 0.08172 0.08367 0.08647 0.08980 0.10091 0.10736 0.11718 0.11878 0.12152 0.14264 0.14718 0.15646 0.15886 0.15958 0.15999 0.16006 0.16014 0.16042 0.16282 0.16624 0.17811 0.19580 0.20017 0.21071 0.22009 0.22153 0.22749 0.24113 0.25322 0.26585 0.27364 0.27878 0.28450 0.28855 0.29366 0.29645 0.30251 0.31732 0.32270 0.32743 0.32863 0.32885 0.32907 0.32919 0.32944 0.33070 0.33151 0.33266 0.33465 0.33714 0.33967 0.34320 0.34800 0.34861 0.34904 0.34994 0.35086 0.39349 0.41770 0.41963 0.45330 0.45681 0.45968 0.46653 0.48065 0.49928 0.60822 RFO step: Lambda=-1.77261491D-06. 1 2 3 0.00212042 0.00000230 0.00000000 0.00000176 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.57799 3.19957 3.96608 3.58029 2.78444 1.92688 2.93724 2.93278 2.95780 2.92297 2.08771 2.09165 2.92268 2.09153 2.08475 2.88269 2.91868 2.09013 2.09269 2.91935 2.09225 2.09221 2.09829 2.09197 2.08422 2.08546 2.08585 2.65753 2.66208 2.66902 2.07293 2.67415 2.06764 2.67493 2.06960 2.67302 2.06967 2.07031 1.82020 1.78746 1.88261 1.87033 1.84777 1.94494 1.83492 1.93113 1.92073 1.97785 1.94112 1.90152 1.90296 1.90757 1.92100 1.88881 1.94556 1.90358 1.91290 1.91477 1.90910 1.87663 1.85322 1.96854 1.88941 1.92706 1.77191 2.03585 1.94751 1.89439 1.90270 1.90823 1.93223 1.87706 1.94567 1.90440 1.90346 1.93085 1.90433 1.87353 1.92245 1.91377 1.92298 1.91173 1.92480 1.86732 1.94514 1.92058 1.90459 1.88467 1.91502 1.89311 2.03698 2.09974 2.14014 2.06789 2.07653 2.13853 2.06357 2.11721 2.10238 2.09715 2.08797 2.09804 2.09870 2.08576 2.09871 2.09842 2.09327 2.09145 2.52072 0.38147 -1.78883 0.62928 -1.50997 2.60292 0.01946 3.04357 1.93344 -1.32563 -3.11883 -1.01817 1.13115 1.15512 -0.94864 -3.00663 -0.95452 -3.05827 1.16692 3.12944 1.02568 -1.03231 -1.09641 3.06985 1.01966 0.95448 -1.16244 3.07055 3.12136 1.00444 -1.04575 -3.11762 -1.04744 0.96254 1.18299 -3.03001 -1.02004 -0.98954 1.08064 3.09062 0.98218 -1.12171 3.12172 3.08236 0.97847 -1.06128 -1.12870 3.05059 1.01084 -0.97894 -3.11671 1.12491 1.13145 -1.00632 -3.04789 -3.09723 1.04819 -0.99338 1.05353 -1.03672 -3.11202 -0.89277 -2.98302 1.22487 -2.98778 1.20516 -0.87014 -0.98796 1.11710 -3.11528 1.10781 -3.07031 -1.01951 -3.11049 -1.00543 1.04537 0.98430 -1.12198 3.11054 3.10680 1.00051 -1.05015 -1.11904 3.05786 1.00720 3.05189 -0.06723 0.03073 -3.08839 -3.05197 0.09792 -0.03501 3.11488 -0.00753 -3.14076 3.11074 -0.02248 0.01618 -3.13090 -3.13363 0.00248 -0.01009 -3.14074 3.12309 -0.00756 0.00564 3.13630 -3.13043 0.00023 0.00000 0.00065 -0.00031 -0.00013 0.00014 0.00002 0.00000 0.00010 -0.00009 -0.00010 -0.00002 0.00000 -0.00003 0.00001 0.00008 -0.00007 0.00000 -0.00004 0.00000 0.00006 0.00000 -0.00005 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00000 0.00005 0.00011 -0.00005 -0.00004 0.00016 0.00008 -0.00008 -0.00007 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00010 0.00002 0.00001 0.00003 0.00006 -0.00001 -0.00004 -0.00007 0.00006 0.00012 -0.00004 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00019 -0.00021 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00004 0.00002 -0.00004 -0.00006 0.00006 0.00010 0.00010 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00003 0.00006 0.00006 0.00006 0.00005 0.00007 0.00007 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0.00176 0.00183 0.00191 0.00143 0.00150 0.00158 -0.00026 -0.00010 -0.00009 -0.00009 0.00006 0.00008 -0.00020 -0.00004 -0.00003 0.00035 0.00019 0.00025 0.00052 0.00036 0.00042 0.00049 0.00032 0.00039 0.00032 0.00000 -0.00021 -0.00054 -0.00027 -0.00038 0.00032 0.00022 0.00007 -0.00014 0.00040 0.00020 -0.00028 -0.00020 -0.00018 -0.00010 -0.00004 -0.00007 0.00017 0.00014 0.00015 0.00018 0.00007 0.00010 0.00051 0.00193 -0.00485 0.00007 0.00000 0.00008 0.00003 0.00051 -0.00015 -0.00028 -0.00006 -0.00005 -0.00015 0.00001 0.00007 0.00011 -0.00009 -0.00008 0.00001 0.00010 0.00000 -0.00009 -0.00001 -0.00002 -0.00008 -0.00003 0.00000 -0.00018 -0.00001 0.00006 -0.00005 -0.00004 -0.00008 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 -0.00019 -0.00006 0.00052 -0.00026 0.00002 0.00000 0.00017 0.00007 -0.00026 0.00001 0.00004 0.00025 -0.00006 -0.00010 0.00000 -0.00012 -0.00048 -0.00006 -0.00011 0.00023 0.00022 0.00022 -0.00033 -0.00054 -0.00030 0.00084 0.00106 -0.00055 0.00010 -0.00005 0.00008 0.00012 -0.00019 -0.00006 0.00007 0.00034 -0.00041 -0.00002 -0.00007 0.00008 0.00011 -0.00001 0.00003 0.00005 -0.00018 0.00000 0.00019 -0.00018 -0.00024 -0.00022 0.00043 0.00002 0.00097 -0.00135 0.00024 -0.00027 0.00012 0.00014 -0.00003 0.00006 -0.00002 0.00012 -0.00004 -0.00008 -0.00012 0.00010 0.00002 0.00005 -0.00017 0.00011 0.00040 0.00078 0.00038 0.00036 0.00074 0.00034 -0.00104 -0.00235 -0.00110 -0.00241 0.00163 0.00173 0.00185 -0.00009 -0.00015 -0.00012 -0.00014 -0.00020 -0.00016 -0.00001 -0.00007 -0.00003 0.00031 0.00037 0.00020 0.00038 0.00044 0.00027 0.00009 0.00015 -0.00002 -0.00192 -0.00212 -0.00049 -0.00191 -0.00211 -0.00049 -0.00180 -0.00200 -0.00038 -0.00034 -0.00052 -0.00047 -0.00008 -0.00026 -0.00020 -0.00029 -0.00047 -0.00041 -0.00034 -0.00059 -0.00065 -0.00057 -0.00083 -0.00089 -0.00003 -0.00029 -0.00035 0.00353 0.00380 0.00403 0.00354 0.00381 0.00404 0.00206 0.00233 0.00256 0.00035 0.00047 0.00048 0.00043 0.00055 0.00056 0.00032 0.00044 0.00045 0.00017 0.00008 0.00016 0.00063 0.00055 0.00062 0.00068 0.00059 0.00067 -0.00090 -0.00040 0.00056 0.00106 0.00093 0.00101 -0.00043 -0.00035 -0.00031 -0.00042 -0.00083 -0.00094 0.00004 0.00002 -0.00004 -0.00006 -0.00005 0.00005 0.00006 0.00017 0.00019 0.00008 0.00021 0.00010 3.57850 3.20150 3.96122 3.58036 2.78445 1.92697 2.93726 2.93329 2.95766 2.92269 2.08765 2.09160 2.92253 2.09154 2.08482 2.88280 2.91859 2.09005 2.09270 2.91945 2.09224 2.09213 2.09828 2.09195 2.08414 2.08544 2.08585 2.65735 2.66207 2.66908 2.07288 2.67411 2.06756 2.67485 2.06958 2.67301 2.06963 2.07029 1.82001 1.78739 1.88313 1.87007 1.84779 1.94494 1.83508 1.93120 1.92047 1.97786 1.94116 1.90177 1.90290 1.90747 1.92099 1.88870 1.94508 1.90352 1.91279 1.91501 1.90933 1.87685 1.85289 1.96799 1.88911 1.92790 1.77297 2.03530 1.94760 1.89434 1.90278 1.90835 1.93204 1.87700 1.94573 1.90475 1.90306 1.93083 1.90426 1.87362 1.92256 1.91376 1.92301 1.91178 1.92463 1.86732 1.94533 1.92040 1.90435 1.88445 1.91546 1.89313 2.03794 2.09839 2.14038 2.06762 2.07665 2.13867 2.06354 2.11727 2.10235 2.09727 2.08793 2.09796 2.09858 2.08586 2.09873 2.09847 2.09310 2.09156 2.52112 0.38225 -1.78844 0.62964 -1.50923 2.60327 0.01842 3.04122 1.93234 -1.32804 -3.11720 -1.01644 1.13300 1.15502 -0.94879 -3.00674 -0.95466 -3.05847 1.16676 3.12943 1.02562 -1.03234 -1.09611 3.07022 1.01986 0.95485 -1.16201 3.07082 3.12144 1.00458 -1.04577 -3.11954 -1.04955 0.96204 1.18108 -3.03212 -1.02052 -0.99134 1.07864 3.09024 0.98184 -1.12223 3.12126 3.08228 0.97821 -1.06148 -1.12899 3.05012 1.01043 -0.97928 -3.11730 1.12426 1.13087 -1.00715 -3.04877 -3.09726 1.04790 -0.99373 1.05706 -1.03292 -3.10798 -0.88923 -2.97921 1.22892 -2.98573 1.20748 -0.86758 -0.98761 1.11758 -3.11480 1.10824 -3.06976 -1.01895 -3.11018 -1.00499 1.04582 0.98447 -1.12190 3.11070 3.10743 1.00106 -1.04952 -1.11837 3.05845 1.00787 3.05099 -0.06763 0.03129 -3.08732 -3.05104 0.09893 -0.03543 3.11453 -0.00784 -3.14118 3.10991 -0.02343 0.01622 -3.13088 -3.13367 0.00242 -0.01014 -3.14068 3.12315 -0.00739 0.00583 3.13638 -3.13022 0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000649 0.000066 0.006682 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.160390e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 3 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 8 4 8 13 5 32 6 7 8 9 19 20 10 21 22 12 11 23 24 11 25 26 27 28 29 30 31 14 15 16 33 17 34 18 35 18 36 37 1.8934 1.6931 2.0988 1.8946 1.4735 1.0197 1.5543 1.552 1.5652 1.5468 1.1048 1.1069 1.5466 1.1068 1.1032 1.5255 1.5445 1.1061 1.1074 1.5449 1.1072 1.1072 1.1104 1.107 1.1029 1.1036 1.1038 1.4063 1.4087 1.4124 1.0969 1.4151 1.0941 1.4155 1.0952 1.4145 1.0952 1.0956 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 A69 A70 4 4 8 5 3 3 3 6 6 7 5 5 5 9 9 19 5 5 5 10 10 21 1 1 1 2 2 5 6 6 6 11 11 23 7 7 7 11 11 25 9 9 9 10 10 27 8 8 8 29 29 30 2 2 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 2 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 13 13 32 6 7 8 7 8 8 9 19 20 19 20 20 10 21 22 21 22 22 2 5 12 5 12 12 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 29 30 31 30 31 31 14 15 15 16 33 33 17 34 34 18 35 35 18 36 36 17 37 37 104.2898 102.4138 107.8656 107.1622 105.8692 111.4368 105.133 110.6456 110.0499 113.3222 111.2181 108.9492 109.0315 109.2958 110.0651 108.2211 111.4724 109.067 109.6011 109.7085 109.3835 107.5228 106.1819 112.789 108.255 110.4122 101.523 116.6456 111.5839 108.5406 109.0165 109.3337 110.7087 107.5476 111.4785 109.1144 109.0603 110.6298 109.1099 107.3456 110.1482 109.6511 110.1786 109.5342 110.2831 106.9894 111.4481 110.0409 109.1252 107.9835 109.7228 108.467 116.7101 120.3064 122.6212 118.4812 118.9766 122.529 118.2339 121.3071 120.4573 120.1579 119.6317 120.2086 120.2468 119.5051 120.2474 120.2305 119.9354 119.8311 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4 4 4 13 13 13 4 4 8 8 32 32 32 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 5 5 5 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 2 2 15 15 2 2 14 14 13 13 33 33 13 13 34 34 14 14 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 8 8 8 13 13 13 13 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 1 5 12 1 5 12 14 15 14 15 6 7 8 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 1 2 12 1 2 12 1 2 12 11 23 24 11 23 24 11 23 24 11 25 26 11 25 26 11 25 26 29 30 31 29 30 31 29 30 31 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 17 37 17 37 16 37 16 144.4264 21.8565 -102.4923 36.0552 -86.5147 149.1365 1.1148 174.3838 110.7779 -75.953 -178.6957 -58.3367 64.8103 66.1833 -54.3529 -172.267 -54.69 -175.2262 66.8596 179.3036 58.7674 -59.1468 -62.82 175.8894 58.4222 54.6875 -66.6031 175.9297 178.8406 57.55 -59.9172 -178.6265 -60.0138 55.1493 67.7805 -173.6068 -58.4438 -56.6964 61.9164 177.0794 56.2748 -64.2695 178.8617 176.6065 56.0622 -60.8067 -64.67 174.7857 57.9169 -56.0893 -178.5743 64.4525 64.8271 -57.6579 -174.631 -177.4581 60.0569 -56.9163 60.3627 -59.3997 -178.3053 -51.152 -170.9144 70.18 -171.1873 69.0503 -49.8553 -56.6058 64.0053 -178.4924 63.4731 -175.9159 -58.4135 -178.2181 -57.607 59.8953 56.3964 -64.2849 178.221 178.0063 57.3251 -60.169 -64.1164 175.2023 57.7082 174.8606 -3.8517 1.7609 -176.9515 -174.8648 5.6104 -2.0057 178.4695 -0.4316 -179.952 178.2324 -1.2881 0.9271 -179.3872 -179.5439 0.1418 -0.5781 -179.951 178.9396 -0.4333 0.3231 179.6966 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:12,18,11,16,17,9,10,14,15,6,7,13,8,5,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,17.1,18.3/rA:37ClS3OO1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s1s2s5;s6;s7;s9s10;s8;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.043867 0.000000 3.904487 2.623755 0.000000 3.336704 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74382 1.22403 0.97451 1.01012 1.08416 0.92424 1.80235 1.80259 1.78356 0.22710 0.22722 0.22898 0.92075 0.92274 0.67848 0.92694 0.93746 0.52035 0.74113 1.22718 0.97992 1.00323 1.13282 0.74339 1.79431 1.79403 1.80650 0.21019 0.21048 0.20829 0.66557 0.65408 0.82286 0.33579 0.18534 0.57623 1.13227 0.85948 0.93600 0.93136 1.16917 1.25204 1.04421 0.39297 0.44264 0.31327 1.13254 0.85916 0.95209 1.04608 1.20539 0.99276 1.19763 0.47856 0.34647 0.47362 1.17448 0.81382 0.73941 0.47930 0.87388 0.91028 0.72160 -0.09283 -0.01867 -0.07692 1.17425 0.81412 0.72110 0.64505 0.86881 0.88092 0.92722 0.06729 0.14321 0.23962 1.17421 0.81414 0.71422 0.65717 0.88491 0.90267 0.90344 0.07587 0.18963 0.18454 1.17452 0.81356 0.69950 0.90310 0.89838 0.89935 0.73219 0.18258 0.18010 0.11560 1.17427 0.81422 0.72131 0.62974 0.86809 0.89778 0.90083 0.10388 0.14740 0.18573 1.17427 0.81422 0.72153 0.62474 0.86916 0.89337 0.90270 0.07104 0.14848 0.21796 1.17428 0.81427 0.72318 0.61005 0.89959 0.86386 0.90172 0.15921 0.06864 0.17324 1.17417 0.81423 0.71895 0.68836 0.93979 0.86710 0.92919 0.22520 0.13594 0.20451 1.17431 0.81383 0.74469 0.54853 0.87473 0.84653 0.91676 0.00379 0.20650 0.05328 1.17438 0.81401 0.75783 0.50798 0.91875 0.80037 0.89842 0.02845 0.20640 0.08613 1.17436 0.81403 0.75387 0.51862 0.90477 0.79912 0.92401 -0.02603 0.19911 0.22822 1.17439 0.81412 0.75672 0.51488 0.90049 0.79947 0.92050 -0.00266 0.18287 0.16218 1.17439 0.81414 0.75622 0.50779 0.90926 0.80503 0.90701 0.07569 0.22261 0.05114 1.17441 0.81413 0.75836 0.52263 0.92663 0.79059 0.89767 0.14696 0.17839 0.01878 0.51492 0.25221 0.51168 0.27051 0.50891 0.27502 0.49648 0.18460 0.51446 0.28139 0.51462 0.27545 0.51344 0.26384 0.51815 0.30088 0.51359 0.28484 0.51609 0.27554 0.50864 0.21904 0.50885 0.23120 0.50537 0.24135 0.48647 0.16947 0.50882 0.20316 0.51735 0.22348 0.51835 0.24304 0.51891 0.24440 0.51851 0.24617 -0.5889 -3.1337 0.5389 3.2338 -100.7487 -128.3864 -118.9187 -4.0077 -2.0349 -2.6841 15.2692 -12.3685 -2.9007 -4.0077 -2.0349 -2.6841 55.5899 16.6336 59.6197 -4.0811 3.2557 15.2383 19.8342 21.8832 25.3839 -13.9443 -5473.7879 -949.3277 -816.9389 -193.7796 20.8108 -79.6989 18.3248 85.0233 10.5615 -1148.6152 -1045.5328 -287.9138 -18.4870 46.9473 -29.9375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:12,18,11,16,17,9,10,14,15,6,7,13,8,5,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,17.1,18.3/rA:37ClS3OO1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s1s2s5;s6;s7;s9s10;s8;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.194465 0.000000 4.151430 3.207467 0.000000 4.485528 1.693142 2.663540 0.000000 2.886275 3.024244 1.473465 3.123386 0.000000 3.356868 4.440553 2.416505 4.630514 1.554319 0.000000 3.291179 3.426108 2.500237 3.327291 1.551961 2.554514 0.000000 1.893393 2.098757 2.413527 3.004280 1.565202 2.556148 2.604195 0.000000 4.746056 5.574179 2.961895 5.372174 2.559028 1.546767 2.974921 3.937931 0.000000 4.700720 4.814729 3.034273 4.313582 2.560834 2.979129 1.546617 3.971056 2.532941 0.000000 4.996083 5.806718 3.601684 5.505760 3.003365 2.556483 2.555053 4.455390 1.544500 1.544855 0.000000 2.778748 2.830351 2.933190 3.734632 2.630296 3.106106 3.996538 1.525456 4.544370 5.190650 5.449138 0.000000 3.397867 1.894608 4.507003 2.799188 3.935520 5.333334 3.590938 3.230182 6.341630 4.981306 6.137245 4.361390 0.000000 4.506906 2.821773 4.825075 2.917997 4.428084 5.883753 3.683759 4.171490 6.606982 4.774790 6.141293 5.418475 1.406305 0.000000 3.333531 2.875351 5.611017 4.127206 4.811660 6.014239 4.509612 3.853345 7.152739 5.955669 6.951713 4.853540 1.408711 2.469431 0.000000 5.346087 4.145354 6.137625 4.314636 5.610345 6.971293 4.645717 5.377312 7.620265 5.593961 6.947721 6.674918 2.422164 1.412383 2.840016 0.000000 4.406991 4.183121 6.768945 5.205262 5.914680 7.079364 5.317992 5.135592 8.092981 6.621813 7.666113 6.228628 2.423444 2.837273 1.415099 2.453706 0.000000 5.301545 4.684225 6.992101 5.280775 6.254054 7.502163 5.374276 5.776742 8.300925 6.460854 7.662108 7.017653 2.794181 2.450974 2.453550 1.415510 1.414504 0.000000 3.745318 4.683301 2.595797 4.925951 2.179827 1.104767 3.504049 2.767925 2.177692 3.965172 3.505726 2.724922 5.871765 6.552500 6.527383 7.729311 7.707133 8.240864 0.000000 2.876366 4.770369 3.378832 5.255251 2.182439 1.106853 2.841357 2.773153 2.189149 3.404147 2.844179 3.409524 5.396767 6.047564 5.839727 6.997736 6.817686 7.338685 1.791744 0.000000 2.798138 3.796368 3.442364 4.093898 2.180782 2.839136 1.106788 2.821999 3.397652 2.184387 2.838278 4.275137 3.583612 3.810281 4.186469 4.544796 4.859088 5.014633 3.847423 2.678379 0.000000 3.639946 2.906339 2.742760 2.600505 2.185033 3.508930 1.103202 2.847593 3.965827 2.177531 3.504464 4.267020 2.846377 2.690386 3.963498 3.726634 4.720952 4.622511 4.336159 3.848707 1.782495 0.000000 5.401913 5.649360 2.628217 5.167532 2.817155 2.168832 3.365233 4.241574 1.106051 2.794265 2.177145 4.694551 6.611718 6.791520 7.575130 7.896571 8.574203 8.715893 2.467704 3.089061 4.057779 4.170123 0.000000 5.329949 6.522511 3.943208 6.425039 3.511495 2.176025 3.983085 4.727848 1.107403 3.503100 2.195783 5.148489 7.302455 7.636389 8.011599 8.613509 8.943461 9.215875 2.506681 2.500543 4.230663 5.018417 1.785572 0.000000 5.257443 5.380706 4.037123 4.861558 3.512528 3.985221 2.176992 4.773656 3.502139 1.107169 2.194916 6.109130 5.176443 4.733741 6.094863 5.299755 6.533761 6.176617 5.017283 4.234373 2.494633 2.503517 3.811290 4.359463 0.000000 5.371105 4.892484 2.723236 4.033915 2.830066 3.377720 2.176277 4.284966 2.796919 1.107150 2.175375 5.349997 5.292876 4.980512 6.434658 5.911983 7.170708 6.941454 4.174540 4.070865 3.091398 2.482268 2.602052 3.812040 1.783960 0.000000 4.744376 6.108584 4.340806 6.068764 3.409343 2.833462 2.832292 4.642462 2.184457 2.183259 1.110368 5.703539 6.218138 6.301618 6.833215 6.964723 7.442528 7.500462 3.842133 2.671615 2.665280 3.836155 3.094673 2.517876 2.513280 3.092450 0.000000 6.102193 6.773845 4.365495 6.292901 4.008760 3.516141 3.515908 5.510173 2.188737 2.190386 1.107025 6.448218 7.088752 6.953231 7.955163 7.700450 8.607424 8.489029 4.343493 3.851323 3.846570 4.344434 2.507721 2.538875 2.541226 2.502200 1.782346 0.000000 2.970037 2.854395 3.883047 4.069073 3.573484 4.146570 4.782081 2.184917 5.618936 6.100789 6.452045 1.102922 4.319841 5.531623 4.590483 6.730661 5.987578 6.922239 3.784234 4.305675 4.951602 4.898570 5.792675 6.209156 6.946568 6.285177 6.634856 7.478357 0.000000 2.940038 3.861384 3.432966 4.731895 2.963768 2.856751 4.383505 2.167653 4.312567 5.438370 5.383873 1.103580 5.233186 6.296225 5.598477 7.494632 6.922676 7.763780 2.249947 2.997258 4.537746 4.884102 4.581047 4.695279 6.397070 5.689951 5.541850 6.363168 1.784911 0.000000 3.771044 3.030092 2.517450 3.470918 2.804746 3.340262 4.247818 2.156078 4.559907 5.258170 5.567966 1.103784 4.796277 5.687216 5.511674 7.035381 6.896252 7.554921 2.818675 3.942410 4.773206 4.440522 4.444643 5.208974 6.239183 5.187812 6.020820 6.467882 1.804561 1.791068 0.000000 4.358833 2.635941 1.019662 1.708428 2.024223 3.306671 2.653545 2.596985 3.863040 3.330441 4.243460 3.230204 3.929808 4.123138 5.163271 5.479747 6.295240 6.426720 3.545919 4.159432 3.636670 2.462767 3.521369 4.894624 4.167418 2.921995 4.965406 4.983140 3.981686 3.978561 2.782976 0.000000 4.980497 2.885234 4.323307 2.330536 4.225715 5.729527 3.498116 4.244010 6.286350 4.373079 5.835012 5.443170 2.162328 1.096948 3.446325 2.205523 3.933162 3.461001 6.376215 6.081185 3.924571 2.401508 6.308738 7.365565 4.375433 4.351929 6.178125 6.553108 5.692913 6.352358 5.507980 3.517122 0.000000 2.953369 3.018314 5.779297 4.548713 4.926489 5.977539 4.918901 3.706825 7.270616 6.436759 7.261057 4.445626 2.187111 3.460185 1.094146 3.934122 2.183882 3.447027 6.351527 5.721953 4.547262 4.553378 7.733684 8.044126 6.708235 6.944461 7.098450 8.318951 4.002841 5.107915 5.224322 5.444908 4.343264 0.000000 6.300722 4.993144 6.665671 4.851241 6.251386 7.604241 5.144529 6.221299 8.074313 5.840747 7.260940 7.550107 3.416958 2.173438 3.935131 1.095187 3.446450 2.182457 8.412850 7.690746 5.126094 4.190526 8.289943 9.085247 5.388204 6.073074 7.327629 7.889967 7.679412 8.373841 7.823790 5.972934 2.543959 5.029198 0.000000 4.838692 5.048291 7.671273 6.210592 6.727321 7.775193 6.188830 5.845105 8.848331 7.505131 8.441836 6.838173 3.418186 3.932482 2.174538 3.446939 1.095221 2.181993 8.372933 7.393557 5.609617 5.694529 9.404762 9.629439 7.407746 8.126468 8.112888 9.402115 6.495524 7.446643 7.599286 7.258488 5.028244 2.509135 4.352701 0.000000 6.232639 5.779280 8.021592 6.325573 7.254192 8.452023 6.276732 6.827536 9.186352 7.254093 8.437534 8.084042 3.889740 3.442377 3.444192 2.179833 2.177804 1.095561 9.233712 8.233393 5.849219 5.551610 9.635921 10.077419 6.844220 7.767693 8.208792 9.211250 7.977802 8.798854 8.642470 7.463174 4.371011 4.350251 2.513275 2.511189 0.000000 0.5331663 0.2487671 0.2296229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 58403 LenC2= 10795 LenP2D= 33774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1551.72764341532 -1551.34552845730 0.382114958027 -1551.87718224747 -0.531653790173 -1552.18075803406 -0.303575786594 -1552.24946705016 -0.068709016099 -1552.25202777473 -0.002560724566 -1552.25444625800 -0.002418483269 -1552.25465568842 -0.000209430425 -1552.25470103638 -0.000045347961 -1552.25471161984 -0.000010583461 -1552.25482445842 -0.000112838581 -1552.25482472902 -0.000000270597 -1552.25482465991 0.000000069113 -1552.25482509022 -0.000000430314 -1552.25482510306 -0.000000012836 -1552.25482510464 -0.000000001580 -1552.25482510481 -0.000000000174 -1552.25482510481 0.000000000000 -1552.25482510481 0.000000000002 -1552.25482510 19 1.547770150546e+03 -7.132143326583e+03 2.294538607331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31672625e-01 -1.23288769e+00 2.12038465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 16 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 0.005365703 -0.003242638 -0.038644818 0.032499810 -0.089855854 0.099694985 -0.002989777 0.001935452 0.023553936 -0.040081482 0.137325241 -0.073071679 -0.001469996 -0.003698997 -0.005966780 0.004002406 -0.009233023 -0.003969219 0.004540764 0.017076050 -0.009922832 -0.016928706 -0.026303511 0.008377231 -0.005167797 -0.004299102 0.000944043 -0.003952119 0.001951216 -0.004346022 -0.008764339 0.001931420 0.000147693 0.001412574 -0.016676079 0.007319913 0.022678702 -0.009301212 -0.008246451 -0.003423072 0.009685874 -0.011689255 0.001847471 -0.004193540 0.007710532 -0.000488146 0.003951659 -0.007057242 0.007003060 -0.004415689 0.004717584 0.010106856 -0.003575115 -0.002060146 0.000590372 0.001866048 -0.000255111 -0.001045633 0.000392864 -0.001112482 -0.001575812 -0.003015922 0.002289851 -0.002698070 -0.009031360 0.001389824 -0.000049159 0.001120343 0.001272355 0.000507468 -0.000575810 0.000424142 0.001264045 0.000228435 0.001058457 -0.002505283 0.001444220 0.003184949 0.001853129 -0.000116503 -0.001131309 -0.001547645 -0.000147477 0.000690977 0.002006216 0.003032210 -0.000982374 -0.002293191 0.000557593 -0.002322583 -0.000595498 0.002161270 0.002028989 -0.005251260 0.004162875 0.001746786 -0.000890461 0.001115429 0.002246691 -0.002527047 -0.000417180 0.004147728 0.001199538 0.001271403 -0.004175398 0.003114358 -0.002302219 0.003284664 0.004252018 -0.000808371 -0.001277628 0.137325241 0.021370515 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1552.31221330650 -1552.31236191405 -0.000148607547 -1552.31222581156 0.000136102488 -1552.31237681841 -0.000151006854 -1552.31238467127 -0.000007852852 -1552.31234234593 0.000042325338 -1552.31234297920 -0.000000633273 -1552.31234274610 0.000000233105 -1552.31234307046 -0.000000324367 -1552.31234307801 -0.000000007546 -1552.31234307933 -0.000000001324 -1552.31234307961 -0.000000000276 -1552.31234307966 -0.000000000052 -1552.31234307963 0.000000000032 -1552.31234308 14 1.546304351248e+03 -7.052978281296e+03 2.255747013234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.709175 -88.198040 -18.750394 -18.738386 -10.010300 -9.970280 -9.954084 -9.933756 -9.928046 -9.926884 -9.926508 -9.925589 -9.911851 -9.891550 -9.886951 -9.882793 -9.882570 -9.882456 -9.188041 -7.794466 -7.013276 -7.000818 -6.999878 -5.815323 -5.813267 -5.806984 -0.920244 -0.888555 -0.801978 -0.795976 -0.738658 -0.714858 -0.699189 -0.696915 -0.666595 -0.658674 -0.642799 -0.572482 -0.568064 -0.549554 -0.544292 -0.510244 -0.488274 -0.482390 -0.441508 -0.435785 -0.425640 -0.422883 -0.412712 -0.406537 -0.395531 -0.390173 -0.386238 -0.384031 -0.370454 -0.354688 -0.352037 -0.344651 -0.335878 -0.329538 -0.326974 -0.325110 -0.323933 -0.316917 -0.300501 -0.288780 -0.282406 -0.275724 -0.267305 -0.264125 -0.259924 -0.246438 -0.244521 -0.221608 -0.210158 -0.199875 -0.089240 -0.061723 -0.057163 -0.044102 -0.033043 -0.008824 0.075987 0.082243 0.095853 0.100245 0.108071 0.113467 0.116954 0.119895 0.122817 0.126912 0.129434 0.141342 0.142359 0.145415 0.156028 0.160138 0.170077 0.174273 0.182459 0.184618 0.195266 0.197682 0.199722 0.207604 0.212551 0.215672 0.223057 0.225059 0.233727 0.241760 0.246198 0.250902 0.259870 0.263957 0.266943 0.286696 0.296646 0.306354 0.312654 0.314924 0.326097 0.330015 0.337810 0.342765 0.346787 0.349376 0.356679 0.373319 0.379859 0.380517 0.391785 0.392863 0.403171 0.404132 0.422706 0.424123 0.431147 0.443042 0.445222 0.460510 0.463737 0.486142 0.489586 0.493797 0.500903 0.519166 0.536603 0.538050 0.550003 0.569064 0.574165 0.591153 0.604710 0.616493 0.634693 0.644532 0.658674 0.663576 0.703904 0.713755 0.718426 0.735987 0.753978 0.781880 0.801998 0.811861 0.825121 0.834165 0.849192 0.886863 0.892846 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97468 1.01079 1.08516 0.92690 1.79930 1.79413 1.79372 0.22770 0.22840 0.22833 0.87720 0.80886 0.80476 0.90988 0.80128 0.78173 0.74121 1.22706 0.98159 1.00304 1.12871 0.82274 1.79607 1.79380 1.79938 0.21082 0.21036 0.21026 0.67142 0.65036 0.71596 0.49655 0.31923 0.58899 1.13234 0.85942 0.93864 0.94456 1.18015 1.12434 1.13283 0.41628 0.34701 0.40063 1.13280 0.85905 0.96918 1.01740 1.13716 0.87450 1.25965 0.46918 0.35104 0.55191 1.17454 0.81388 0.73889 0.49499 0.84791 0.82608 0.81024 -0.08294 -0.04133 -0.04533 1.17428 0.81411 0.72338 0.65028 0.85054 0.88621 0.92791 0.07517 0.16663 0.20852 1.17426 0.81410 0.71928 0.65741 0.90142 0.89809 0.87287 0.12570 0.17111 0.13386 1.17497 0.81342 0.73280 0.88775 0.78149 0.76042 0.81007 0.19866 0.15941 0.13578 1.17429 0.81424 0.72239 0.63744 0.87233 0.89842 0.88726 0.13892 0.14383 0.11374 1.17429 0.81423 0.72208 0.63258 0.85453 0.88629 0.91642 0.06665 0.15783 0.16920 1.17430 0.81428 0.72366 0.62030 0.88897 0.88633 0.87820 0.13559 0.12975 0.14032 1.17420 0.81427 0.72365 0.68779 0.93995 0.91652 0.86799 0.19692 0.18866 0.12951 1.17448 0.81393 0.74960 0.57716 0.82951 0.92719 0.80290 0.14705 0.02679 0.07214 1.17439 0.81406 0.75598 0.53979 0.84942 0.91596 0.84811 0.16455 0.09557 0.07144 1.17440 0.81408 0.75673 0.52644 0.82655 0.92721 0.85461 0.07626 0.18365 0.09621 1.17442 0.81414 0.75648 0.53081 0.82851 0.92731 0.84567 0.09471 0.14343 0.11586 1.17442 0.81416 0.75784 0.52047 0.84232 0.91351 0.84585 0.17700 0.06019 0.10725 1.17444 0.81417 0.75862 0.52977 0.83990 0.89738 0.86006 0.17079 -0.00556 0.18240 0.51542 0.26367 0.51206 0.27171 0.51066 0.27708 0.51545 0.25187 0.51069 0.25869 0.51468 0.29257 0.51477 0.29288 0.51144 0.27242 0.51365 0.29953 0.51527 0.28038 0.50687 0.25616 0.50506 0.24105 0.50004 0.23205 0.45071 0.18305 0.50315 0.19042 0.51277 0.23029 0.51457 0.24664 0.51463 0.24911 0.51484 0.24994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl S 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 -0.020680 0.632437 -0.476200 -0.621857 0.463073 -0.477042 -0.468100 -0.454768 -0.402857 -0.394102 -0.391706 -0.639475 -0.120745 -0.229275 -0.236153 -0.231341 -0.213009 -0.221955 0.220912 0.216222 0.212267 0.232684 0.230617 0.192749 0.192350 0.216141 0.186817 0.204344 0.236973 0.253893 0.267917 0.366242 0.306426 0.256942 0.238783 0.236258 0.235218 0.00000 8.75778657e-01 -7.74627320e-01 -9.29102674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2260 -1.9689 -2.3615 3.7959 -115.7159 -119.2184 -123.2923 0.9138 -3.4056 -10.3426 3.6930 0.1905 -3.8835 0.9138 -3.4056 -10.3426 54.2482 144.9041 -42.6021 13.1158 30.2284 -51.8824 26.2537 32.0725 -14.7325 -4.5028 -4354.7036 -1515.2339 -1426.4523 -294.2715 90.2044 -237.9835 158.7863 163.6427 151.6595 -935.1560 -922.7439 -467.2600 42.5413 27.5679 -66.8065 0 -1552.3123431 4.653E-9 1.284E-4 2.7456414,0.1416098,-2.8872512,0.6794034,-2.5319554,-7.689485 C01 [X(C14H19Cl1O2S1)] 0.8757787 -0.7746273 -0.9291027 @ -0.000023306 0.000022837 -0.000030890 0.000325914 -0.000942346 -0.000300587 -0.000084358 -0.000003031 0.000068243 -0.000329898 0.000563260 0.000075758 0.000054382 -0.000127520 0.000139067 -0.000051024 0.000020252 0.000021839 0.000081489 0.000096759 -0.000135246 0.000078954 0.000225012 0.000096099 0.000059024 -0.000035033 0.000030773 0.000039300 0.000002162 0.000030737 -0.000049681 -0.000051149 0.000014488 0.000096814 0.000088655 0.000004229 -0.000173901 0.000177112 0.000017791 -0.000016564 -0.000027804 0.000008970 -0.000002400 -0.000054347 0.000072630 0.000051823 -0.000006325 -0.000012527 0.000003760 -0.000009039 0.000023307 -0.000017278 0.000017606 0.000003307 0.000015336 -0.000007598 -0.000025933 -0.000011204 -0.000013007 0.000007113 0.000001219 -0.000013762 -0.000002058 0.000068052 0.000019520 0.000045406 0.000021616 -0.000047139 -0.000022029 -0.000003033 -0.000007419 -0.000010723 -0.000028177 -0.000001084 -0.000008460 0.000018497 -0.000061445 -0.000013529 -0.000002999 -0.000008242 0.000011909 0.000006628 -0.000004159 -0.000010737 -0.000028024 -0.000007657 -0.000013099 0.000022275 -0.000030645 -0.000002944 -0.000052380 0.000006792 -0.000026012 -0.000075804 0.000127669 -0.000044596 0.000023671 0.000016738 -0.000009318 0.000015968 0.000037898 -0.000004366 -0.000014917 -0.000005489 -0.000012151 -0.000005249 0.000019319 0.000009379 -0.000014522 0.000022648 0.000004164 267.66659999999985 AuxInfo=1/0/N:12,18,11,16,17,9,10,14,15,6,7,13,8,5,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,17.1,18.3/rA:37ClS3OO1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s1s2s5;s6;s7;s9s10;s8;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000298576 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H19ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.66659999999985 0 1 AuxInfo=1/0/N:12,18,11,16,17,9,10,14,15,6,7,13,8,5,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,17.1,18.3/rA:37ClS3OO1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s1s2s5;s6;s7;s9s10;s8;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25826.inp" -scrdir="/scratch/" chk=000298576-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 000298576 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 35 32 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 31.9720718 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 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 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| 0.000752 0.000160 0.072623 0.023172 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.703309e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.6145743583 234 532 234 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:12,18,11,16,17,9,10,14,15,6,7,13,8,5,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,17.1,18.3/rA:37ClS3OO1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s1s2s5;s6;s7;s9s10;s8;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.194465 0.000000 4.151430 3.207467 0.000000 4.485528 1.693142 2.663539 0.000000 2.886275 3.024244 1.473465 3.123385 0.000000 3.356868 4.440553 2.416506 4.630514 1.554319 0.000000 3.291179 3.426108 2.500237 3.327291 1.551960 2.554513 0.000000 1.893394 2.098756 2.413527 3.004280 1.565203 2.556148 2.604196 0.000000 4.746056 5.574178 2.961896 5.372174 2.559027 1.546766 2.974920 3.937930 0.000000 4.700720 4.814729 3.034274 4.313582 2.560833 2.979129 1.546617 3.971057 2.532940 0.000000 4.996082 5.806718 3.601684 5.505759 3.003364 2.556482 2.555052 4.455390 1.544500 1.544855 0.000000 2.778749 2.830351 2.933190 3.734631 2.630296 3.106106 3.996537 1.525455 4.544370 5.190650 5.449138 0.000000 3.397867 1.894608 4.507003 2.799188 3.935521 5.333334 3.590938 3.230183 6.341630 4.981306 6.137245 4.361390 0.000000 4.506906 2.821773 4.825075 2.917997 4.428084 5.883753 3.683759 4.171490 6.606982 4.774790 6.141293 5.418474 1.406304 0.000000 3.333531 2.875351 5.611017 4.127205 4.811660 6.014239 4.509612 3.853345 7.152738 5.955669 6.951712 4.853539 1.408711 2.469430 0.000000 5.346087 4.145354 6.137625 4.314636 5.610345 6.971293 4.645717 5.377313 7.620265 5.593962 6.947721 6.674918 2.422163 1.412384 2.840016 0.000000 4.406991 4.183121 6.768945 5.205262 5.914680 7.079364 5.317992 5.135592 8.092980 6.621812 7.666113 6.228628 2.423444 2.837272 1.415099 2.453705 0.000000 5.301545 4.684225 6.992101 5.280775 6.254054 7.502163 5.374277 5.776743 8.300925 6.460854 7.662108 7.017653 2.794181 2.450975 2.453550 1.415510 1.414504 0.000000 3.745318 4.683301 2.595797 4.925951 2.179827 1.104768 3.504049 2.767925 2.177692 3.965172 3.505726 2.724923 5.871766 6.552500 6.527383 7.729311 7.707134 8.240864 0.000000 2.876366 4.770369 3.378832 5.255250 2.182438 1.106853 2.841356 2.773152 2.189149 3.404146 2.844179 3.409523 5.396767 6.047564 5.839726 6.997736 6.817686 7.338685 1.791744 0.000000 2.798137 3.796368 3.442364 4.093897 2.180782 2.839135 1.106788 2.821999 3.397651 2.184387 2.838277 4.275137 3.583612 3.810281 4.186469 4.544797 4.859088 5.014633 3.847423 2.678379 0.000000 3.639946 2.906340 2.742760 2.600504 2.185032 3.508929 1.103202 2.847593 3.965826 2.177531 3.504463 4.267020 2.846377 2.690386 3.963498 3.726634 4.720952 4.622511 4.336159 3.848707 1.782495 0.000000 5.401913 5.649360 2.628218 5.167532 2.817155 2.168832 3.365232 4.241575 1.106052 2.794265 2.177145 4.694551 6.611718 6.791520 7.575130 7.896571 8.574203 8.715893 2.467704 3.089062 4.057779 4.170122 0.000000 5.329949 6.522511 3.943209 6.425038 3.511495 2.176025 3.983084 4.727848 1.107402 3.503099 2.195782 5.148489 7.302455 7.636389 8.011598 8.613509 8.943461 9.215875 2.506681 2.500543 4.230663 5.018416 1.785572 0.000000 5.257443 5.380706 4.037123 4.861557 3.512528 3.985221 2.176991 4.773657 3.502139 1.107169 2.194916 6.109130 5.176443 4.733741 6.094863 5.299755 6.533760 6.176617 5.017283 4.234373 2.494633 2.503516 3.811290 4.359463 0.000000 5.371105 4.892485 2.723236 4.033915 2.830066 3.377721 2.176277 4.284966 2.796919 1.107151 2.175375 5.349997 5.292877 4.980513 6.434658 5.911984 7.170708 6.941455 4.174540 4.070866 3.091398 2.482268 2.602052 3.812040 1.783961 0.000000 4.744376 6.108585 4.340807 6.068764 3.409343 2.833462 2.832292 4.642462 2.184457 2.183259 1.110369 5.703540 6.218138 6.301618 6.833215 6.964724 7.442528 7.500462 3.842133 2.671615 2.665280 3.836154 3.094673 2.517876 2.513281 3.092451 0.000000 6.102193 6.773845 4.365496 6.292900 4.008760 3.516141 3.515908 5.510173 2.188737 2.190385 1.107025 6.448217 7.088752 6.953231 7.955163 7.700450 8.607424 8.489028 4.343493 3.851323 3.846570 4.344433 2.507721 2.538875 2.541226 2.502200 1.782346 0.000000 2.970037 2.854394 3.883047 4.069072 3.573485 4.146571 4.782082 2.184917 5.618936 6.100789 6.452045 1.102922 4.319842 5.531623 4.590483 6.730661 5.987578 6.922240 3.784235 4.305675 4.951602 4.898570 5.792675 6.209156 6.946568 6.285178 6.634856 7.478357 0.000000 2.940039 3.861384 3.432966 4.731895 2.963769 2.856751 4.383505 2.167652 4.312566 5.438370 5.383873 1.103581 5.233187 6.296225 5.598478 7.494633 6.922676 7.763781 2.249947 2.997257 4.537746 4.884102 4.581047 4.695279 6.397070 5.689952 5.541850 6.363167 1.784912 0.000000 3.771045 3.030092 2.517450 3.470918 2.804747 3.340262 4.247818 2.156078 4.559907 5.258170 5.567966 1.103785 4.796278 5.687216 5.511675 7.035382 6.896253 7.554922 2.818675 3.942409 4.773206 4.440522 4.444643 5.208975 6.239183 5.187812 6.020821 6.467882 1.804561 1.791069 0.000000 4.358834 2.635942 1.019661 1.708428 2.024222 3.306671 2.653545 2.596986 3.863040 3.330440 4.243459 3.230204 3.929808 4.123138 5.163271 5.479747 6.295240 6.426720 3.545919 4.159432 3.636670 2.462767 3.521369 4.894624 4.167417 2.921995 4.965406 4.983140 3.981687 3.978562 2.782976 0.000000 4.980497 2.885235 4.323307 2.330536 4.225715 5.729527 3.498116 4.244011 6.286349 4.373079 5.835011 5.443170 2.162328 1.096948 3.446324 2.205523 3.933162 3.461001 6.376215 6.081185 3.924572 2.401509 6.308738 7.365564 4.375433 4.351929 6.178125 6.553107 5.692913 6.352359 5.507981 3.517122 0.000000 2.953369 3.018314 5.779297 4.548714 4.926490 5.977539 4.918902 3.706826 7.270616 6.436760 7.261057 4.445626 2.187112 3.460185 1.094146 3.934122 2.183882 3.447027 6.351527 5.721953 4.547262 4.553378 7.733685 8.044126 6.708235 6.944462 7.098450 8.318951 4.002841 5.107915 5.224323 5.444909 4.343265 0.000000 6.300722 4.993144 6.665671 4.851241 6.251386 7.604241 5.144530 6.221300 8.074313 5.840747 7.260940 7.550107 3.416957 2.173439 3.935131 1.095188 3.446450 2.182457 8.412850 7.690746 5.126094 4.190527 8.289943 9.085247 5.388203 6.073074 7.327629 7.889967 7.679412 8.373842 7.823791 5.972933 2.543959 5.029198 0.000000 4.838691 5.048290 7.671273 6.210592 6.727321 7.775193 6.188830 5.845105 8.848331 7.505131 8.441836 6.838173 3.418186 3.932482 2.174538 3.446939 1.095221 2.181993 8.372933 7.393557 5.609617 5.694529 9.404762 9.629439 7.407745 8.126468 8.112887 9.402114 6.495524 7.446643 7.599286 7.258488 5.028244 2.509135 4.352700 0.000000 6.232639 5.779280 8.021593 6.325574 7.254192 8.452023 6.276733 6.827537 9.186351 7.254093 8.437534 8.084042 3.889740 3.442378 3.444192 2.179833 2.177804 1.095561 9.233713 8.233393 5.849220 5.551611 9.635922 10.077419 6.844220 7.767693 8.208792 9.211250 7.977802 8.798854 8.642471 7.463175 4.371011 4.350251 2.513276 2.511188 0.000000 C14H19ClO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:12,18,11,16,17,9,10,14,15,6,7,13,8,5,1,3,4,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,4.3,5.3,8.3,9.3,12.3,17.1,18.3/rA:37ClS3OO1CCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s5;s5;s1s2s5;s6;s7;s9s10;s8;s2;s13;s13;s14;s15;s16s17;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s12;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5331663 0.2487671 0.2296229 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= 11935 NPrTT= 58403 LenC2= 10795 LenP2D= 33774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.09D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1551.74003076319 -1550.04846066343 1.691570099764 -1551.60496689981 -1.556506236380 -1552.20080662981 -0.595839730000 -1552.28437718211 -0.083570552304 -1552.29784611002 -0.013468927905 -1552.31044970501 -0.012603594996 -1552.31207343107 -0.001623726060 -1552.31229497464 -0.000221543561 -1552.31231043237 -0.000015457731 -1552.31231209770 -0.000001665333 -1552.31239461057 -0.000082512870 -1552.31239522284 -0.000000612273 -1552.31239460222 0.000000620622 -1552.31239536157 -0.000000759349 -1552.31239542473 -0.000000063161 -1552.31239542626 -0.000000001533 -1552.31239542637 -0.000000000102 -1552.31239542641 -0.000000000047 -1552.31239542641 0.000000000003 -1552.31239543 20 1.546304137330e+03 -7.052978331737e+03 2.255747224622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501009. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.52D+02 7.93D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.25D+02 1.71D+00. 111 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.36D-01 8.14D-02. 111 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.89D-04 1.37D-03. 67 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.99D-08 1.44D-05. 7 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 4.99D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.57D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 521 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.069 22.059 173.038 -17.800 11.304 162.362 365.118 50.541 318.405 -53.869 60.358 392.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3231.800S 2018-04-19T01:17:13.000+02:00 -100.70917 -88.19803 -18.75039 -18.73839 -10.01030 -9.97029 -9.95407 -9.93375 -9.92804 -9.92688 -9.92650 -9.92558 -9.91185 -9.89157 -9.88696 -9.88281 -9.88258 -9.88246 -9.18804 -7.79446 -7.01327 -7.00081 -6.99987 -5.81531 -5.81326 -5.80697 -0.92024 -0.88855 -0.80197 -0.79597 -0.73867 -0.71486 -0.69919 -0.69692 -0.66659 -0.65868 -0.64279 -0.57248 -0.56806 -0.54955 -0.54429 -0.51025 -0.48828 -0.48238 -0.44152 -0.43578 -0.42564 -0.42288 -0.41271 -0.40654 -0.39553 -0.39017 -0.38624 -0.38403 -0.37046 -0.35469 -0.35204 -0.34465 -0.33588 -0.32954 -0.32697 -0.32511 -0.32393 -0.31691 -0.30050 -0.28878 -0.28240 -0.27572 -0.26731 -0.26412 -0.25992 -0.24644 -0.24452 -0.22160 -0.21016 -0.19987 -0.08923 -0.06172 -0.05716 -0.04410 -0.03303 -0.00882 0.07599 0.08223 0.09585 0.10024 0.10806 0.11347 0.11695 0.11989 0.12281 0.12692 0.12942 0.14134 0.14236 0.14541 0.15603 0.16013 0.17007 0.17427 0.18246 0.18462 0.19525 0.19767 0.19972 0.20760 0.21254 0.21567 0.22305 0.22505 0.23372 0.24175 0.24619 0.25091 0.25987 0.26396 0.26693 0.28670 0.29666 0.30635 0.31264 0.31494 0.32610 0.33001 0.33782 0.34274 0.34678 0.34937 0.35666 0.37335 0.37984 0.38051 0.39180 0.39283 0.40321 0.40414 0.42270 0.42412 0.43115 0.44304 0.44522 0.46051 0.46372 0.48615 0.48957 0.49380 0.50092 0.51915 0.53663 0.53805 0.55000 0.56909 0.57414 0.59116 0.60472 0.61652 0.63471 0.64459 0.65868 0.66360 0.70391 0.71374 0.71841 0.73598 0.75399 0.78185 0.80202 0.81186 0.82514 0.83415 0.84918 0.88685 0.89284 0.89876 0.91542 0.92681 0.94840 0.96895 0.96953 0.99077 1.00162 1.00391 1.01935 1.05062 1.05678 1.08299 1.08785 1.11449 1.11661 1.12201 1.13984 1.14762 1.15672 1.16922 1.18698 1.19218 1.21628 1.24569 1.27972 1.28276 1.30461 1.33549 1.37943 1.42294 1.47027 1.48061 1.53662 1.79279 5.09291 5.15076 5.20861 5.91611 5.92584 5.95875 7.48552 8.76352 22.27489 22.43169 22.51494 22.53349 22.55854 22.61017 22.61703 22.62840 22.63471 22.65404 22.67283 22.68649 22.71388 22.75459 41.45077 41.59670 191.73954 217.65452 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl S 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 -0.020614 0.632548 -0.476149 -0.621865 0.462897 -0.477174 -0.467817 -0.455018 -0.402819 -0.394208 -0.391828 -0.639536 -0.120626 -0.229254 -0.236275 -0.231223 -0.212989 -0.222073 0.220947 0.216310 0.212236 0.232669 0.230651 0.192757 0.192357 0.216185 0.186892 0.204379 0.236983 0.253899 0.267947 0.366229 0.306414 0.256925 0.238738 0.236235 0.235269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S O O C C C C C C C C C C C C C C -0.020614 0.632548 -0.109920 -0.621865 0.462897 -0.039917 -0.022912 -0.455018 0.020589 0.014334 -0.000557 0.119293 -0.120626 0.077160 0.020651 0.007515 0.023246 0.013196 0.00000 8.62069998e-01 -9.87012549e-02 -1.21557715e+00 2.26068837e+02 2.20593997e+01 1.73037972e+02 -1.77998436e+01 1.13038487e+01 1.62362163e+02 -12.1107 0.0015 0.0020 0.0029 6.3380 17.2920 21.7913 60.4573 79.1607 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0433 60.2687 79.0817 90.3017 102.2418 132.7465 164.5726 177.8187 192.3467 208.3753 208.6454 226.4583 251.3341 280.1432 300.8700 303.5354 323.6245 335.8356 342.0594 378.7715 403.9935 407.9068 425.3063 448.6174 472.0458 486.5258 502.7985 581.2097 605.4290 625.4778 653.4678 697.6181 717.4789 749.6802 757.5582 774.8076 828.5610 840.7189 845.6711 856.0735 903.6259 916.1318 929.2311 936.2033 945.9071 979.1250 989.2033 1006.8210 1010.1325 1021.1210 1037.5057 1040.5046 1050.4378 1059.3812 1076.4494 1084.8414 1101.9973 1142.8026 1149.2259 1163.5585 1171.1301 1178.9950 1204.2149 1256.2620 1269.2164 1275.1235 1300.6508 1319.3528 1337.1463 1338.3695 1349.1016 1358.6731 1381.4678 1383.2137 1429.5968 1431.8021 1445.1521 1451.8967 1454.0621 1456.7914 1459.5621 1465.8541 1467.6053 1473.2897 1581.3330 1596.0310 2963.1294 2985.9734 2987.3629 2996.1871 2997.6313 3001.2975 3029.1078 3036.2235 3045.0318 3052.3649 3066.8129 3077.3823 3097.5687 3105.6147 3126.5725 3135.0969 3146.8005 3159.1059 3170.6187 5.6495 4.9532 3.9034 4.4715 3.9595 4.2138 6.7677 5.5378 5.3301 2.2449 5.7126 1.6709 5.7830 1.7913 2.7351 2.9241 6.5466 3.2480 5.8436 3.3928 2.9220 3.0066 5.8841 3.3963 2.6954 2.8260 3.5477 3.2962 6.4770 3.4165 6.5868 2.4530 3.4901 3.7538 1.8375 1.5003 1.4209 2.2216 1.5664 1.2377 2.2868 2.4982 1.4055 1.3534 2.7884 5.5814 1.3903 1.7197 2.5414 2.7991 1.8904 2.0215 1.6250 1.9048 1.5658 1.5278 1.4495 1.7073 2.4528 2.8731 1.0689 1.1185 1.9569 1.3457 1.2754 1.2718 1.3154 1.3361 1.3765 1.4016 1.4841 1.4298 1.1981 9.0665 1.7533 1.3962 1.0765 1.5768 1.2115 1.0989 1.1310 1.0821 1.0468 1.0948 5.8460 6.6275 1.0627 1.0613 1.0604 1.0587 1.0378 1.0632 1.0951 1.0715 1.1002 1.1011 1.1022 1.0989 1.0989 1.1005 1.0874 1.0875 1.0915 1.0960 1.1011 0.0013 0.0106 0.0144 0.0215 0.0244 0.0437 0.1080 0.1032 0.1162 0.0574 0.1465 0.0505 0.2152 0.0828 0.1459 0.1587 0.4040 0.2158 0.4028 0.2868 0.2810 0.2947 0.6271 0.4027 0.3539 0.3941 0.5284 0.6560 1.3988 0.7875 1.6572 0.7034 1.0585 1.2430 0.6213 0.5307 0.5747 0.9252 0.6600 0.5344 1.1002 1.2354 0.7151 0.6989 1.4700 3.1526 0.8016 1.0271 1.5278 1.7196 1.1989 1.2895 1.0564 1.2595 1.0690 1.0594 1.0371 1.3138 1.9086 2.2918 0.8638 0.9160 1.6719 1.2513 1.2105 1.2184 1.3111 1.3702 1.4500 1.4792 1.5914 1.5551 1.3471 10.2204 2.1113 1.6864 1.3246 1.9583 1.5091 1.3740 1.4196 1.3699 1.3284 1.4001 8.6130 9.9467 5.4975 5.5753 5.5755 5.5997 5.4945 5.6426 5.9199 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