Gaussian 09 GINC-KIMIK2072 CBGUSER 000065904 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 429.1699999999998 0 1 AuxInfo=1/0/N:16,28,26,27,24,25,17,18,12,13,23,22,21,20,15,19,14,2,1,11,10,9,6,5,7,8,4,3/E:(3,4)(5,6)(7,8)(13,14)(18,19)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1/rA:43ClClSOO1O1O1O1NNNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;s9;;s10;s9;s5s9s11;s6s11s12;s10;s13;s13;s4;s1s18s19;s2s17s19;s3;s4;s22;s22;s23s24;s23s25;s3;s12;s12;s16;s16;s16;s11;s17;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19780.inp" -scrdir="/scratch/" chk=000065904.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065904 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 35 35 32 16 16 16 16 16 14 14 14 12 12 12 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 4 5 6 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 18 18 19 19 22 22 23 23 24 24 25 25 26 27 28 28 28 20 21 7 8 22 28 19 23 14 15 10 13 14 12 16 14 15 34 15 29 30 17 18 31 32 33 21 35 20 36 20 21 24 25 26 27 26 37 27 38 39 40 41 42 43 1.7258 1.7258 1.4559 1.4566 1.7463 1.7785 1.3652 1.3828 1.2322 1.2289 1.4167 1.442 1.4117 1.4583 1.4646 1.4029 1.3867 1.0161 1.5048 1.0956 1.0964 1.3945 1.3944 1.0957 1.0953 1.0959 1.3948 1.0799 1.3947 1.0868 1.395 1.3948 1.3949 1.3948 1.3841 1.3841 1.3948 1.0864 1.3949 1.0863 1.084 1.0858 1.0916 1.0921 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 7 7 7 8 8 22 19 10 10 13 9 9 12 14 14 15 10 10 10 15 15 29 9 9 17 5 5 9 6 6 11 10 10 10 31 31 32 13 13 21 13 13 20 4 4 20 1 1 18 2 2 17 3 3 24 4 4 26 22 22 26 22 22 27 23 23 24 23 23 25 3 3 3 41 41 42 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 8 22 28 22 28 28 23 13 14 14 12 16 16 15 34 34 15 29 30 29 30 30 17 18 18 9 11 11 11 12 12 31 32 33 32 33 33 21 35 35 20 36 36 20 21 21 18 19 19 17 19 19 24 25 25 26 27 27 26 37 37 27 38 38 24 39 39 25 40 40 41 42 43 42 43 43 119.7551 107.9335 107.9007 108.8952 106.9403 104.3702 117.5384 117.0519 117.8766 125.0567 111.9625 112.1748 113.2817 126.5051 116.6261 116.735 110.1829 110.9137 110.3753 109.5399 108.3164 107.4354 119.98 119.9541 120.0659 126.1247 119.332 114.5424 123.7867 122.2127 113.8932 110.3195 113.2331 110.4844 108.2311 106.5467 107.7623 119.9589 123.8879 116.1373 119.9712 121.879 118.1493 120.0107 119.9983 119.991 118.8997 121.0988 120.0015 118.8771 121.1114 120.0115 119.9917 119.9963 120.012 119.2263 119.2268 121.5469 119.9885 121.2055 118.8047 119.9912 121.2352 118.7725 119.2338 124.8804 115.8857 119.2276 120.8467 119.9257 108.9796 108.078 109.0037 109.9223 110.8542 109.945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 28 28 7 7 7 8 8 8 22 22 22 23 23 19 19 13 13 14 14 10 10 14 14 10 10 13 13 9 9 9 16 16 16 9 9 9 12 12 12 15 15 34 34 14 14 34 34 10 10 29 29 30 30 9 9 18 18 9 9 17 17 13 13 35 35 13 13 36 36 4 4 21 21 4 4 20 20 3 3 25 25 3 3 24 24 4 4 27 27 4 4 26 26 22 22 37 37 22 22 38 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 19 19 23 23 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 24 25 24 25 24 25 41 42 43 41 42 43 41 42 43 20 21 26 27 12 16 12 16 17 18 17 18 5 11 5 11 15 29 30 15 29 30 31 32 33 31 32 33 5 9 5 9 6 12 6 12 6 11 6 11 6 11 21 35 21 35 20 36 20 36 2 19 2 19 1 19 1 19 1 18 1 18 2 17 2 17 26 37 26 37 27 38 27 38 24 39 24 39 25 40 25 40 23 39 23 39 23 40 23 40 24.6109 -155.3187 156.073 -23.8566 -89.9975 90.0728 -54.3083 65.1187 -175.4133 175.6322 -64.9408 54.5272 60.3233 179.7503 -60.7817 -90.0053 89.9963 0.0053 179.9252 -131.7232 99.6253 49.6071 -79.0444 -178.5596 1.4089 0.0038 179.9723 164.8156 -15.542 -13.737 165.9054 -57.0708 -178.5336 62.5129 70.9949 -50.468 -169.4214 -174.6812 63.8513 -57.1308 57.3633 -64.1043 174.9137 169.912 -9.7566 -5.7224 174.6089 -176.606 -0.3065 -0.9757 175.3238 -150.5249 33.1101 -28.2479 155.3871 88.6495 -87.7155 179.9829 -1.5288 0.0146 178.5028 -179.9846 0.2547 -0.0162 -179.7769 179.9851 -0.0047 1.383 -178.6069 -179.9915 0.008 -0.222 179.7775 0.0029 -179.9966 -179.9987 0.0018 0.0053 179.995 -179.9931 -0.0034 -179.9309 0.4979 -0.0013 -179.5724 179.9303 -0.4488 0.0007 179.6216 179.9401 -0.1641 0.0221 179.9179 -179.9408 0.1533 -0.0227 -179.9286 -0.0098 -179.9148 179.5716 -0.3334 0.0111 179.9179 -179.6192 0.2876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 16459 LenP2D= 49325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.45D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00653 0.00773 0.00910 0.01065 0.01097 0.01299 0.01339 0.01400 0.01576 0.01760 0.01799 0.01844 0.01916 0.02114 0.02150 0.02153 0.02157 0.02158 0.02158 0.02158 0.02159 0.02161 0.02167 0.02188 0.02188 0.02199 0.02213 0.02231 0.02234 0.02283 0.03664 0.04302 0.05632 0.06411 0.06694 0.07081 0.07096 0.07763 0.08838 0.08922 0.09860 0.10227 0.12192 0.14427 0.15343 0.15753 0.15878 0.15990 0.15997 0.15999 0.16000 0.16002 0.16003 0.16009 0.16017 0.16037 0.16319 0.17920 0.18130 0.20237 0.22001 0.22257 0.22845 0.23259 0.23482 0.23612 0.23941 0.24458 0.24715 0.24803 0.24960 0.24994 0.25000 0.25000 0.25006 0.25257 0.25942 0.28022 0.28740 0.30948 0.32167 0.32956 0.34094 0.34144 0.34152 0.34175 0.34227 0.34507 0.34610 0.34626 0.35059 0.35179 0.35209 0.35236 0.35316 0.35544 0.35952 0.36421 0.39766 0.40446 0.41403 0.42384 0.42575 0.42971 0.43261 0.43907 0.44913 0.45588 0.45958 0.46434 0.46476 0.46517 0.46750 0.47025 0.47397 0.48159 0.49325 0.50972 0.52334 0.55579 0.90055 0.91137 0.93187 RFO step: Lambda=-1.40098205D-06. 1 2 3 0.00110100 0.00000115 0.00000000 0.00000089 0.00000076 0.00000076 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 R39 R40 R41 R42 R43 R44 R45 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 A71 A72 A73 A74 A75 A76 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 3.42045 3.42171 3.09541 3.09451 3.57408 3.62493 2.65654 2.67471 2.38040 2.36990 2.73397 2.71564 2.66219 2.79595 2.81892 2.69303 2.66458 1.93903 2.90213 2.08062 2.08929 2.68735 2.68248 2.08385 2.09917 2.08249 2.65394 2.05977 2.65044 2.06173 2.67221 2.67286 2.65196 2.65803 2.67215 2.67240 2.66783 2.06965 2.66124 2.06931 2.06733 2.06593 2.07579 2.07668 2.07580 2.14184 1.87225 1.86236 1.87479 1.86128 1.82854 2.09458 2.02700 2.07478 2.18055 1.93145 1.94633 2.01263 2.22382 1.99292 2.04941 1.94863 1.90512 1.91025 1.90433 1.90822 1.88623 2.13198 2.05913 2.09206 2.19817 2.09820 1.98667 2.13746 2.19800 1.94772 1.88599 1.98442 1.89521 1.90360 1.89035 1.90220 2.07230 2.10537 2.10550 2.08540 2.08311 2.11453 2.11304 2.12080 2.04296 2.07689 2.07477 2.13151 2.07092 2.07017 2.14209 2.06171 2.06540 2.15448 2.15086 2.00427 2.12799 2.06533 2.09818 2.11918 2.06171 2.10069 2.12026 2.07564 2.10812 2.09940 2.08080 2.07924 2.12310 1.86763 1.82789 1.86655 1.95950 1.97210 1.95910 0.35848 -2.72451 2.69184 -0.39115 -1.61650 1.58369 -0.92180 1.16132 -3.03971 3.04457 -1.15550 0.92666 1.06018 -3.13989 -1.05773 -1.65869 1.60773 -0.01387 3.11624 -2.33910 1.67889 0.84491 -1.42028 -3.00859 0.13705 0.08769 -3.04985 2.96442 -0.19607 -0.13072 2.99198 -0.99663 -3.10348 1.11855 1.23279 -0.87406 -2.93522 -3.03018 1.13724 -0.98335 1.03106 -1.08471 3.07789 2.79892 -0.32496 -0.13846 3.02084 -3.00285 0.13503 -0.07121 3.06668 -2.61419 0.53126 -0.50688 2.63857 1.55263 -1.58510 -3.12803 0.00650 0.00945 -3.13922 3.13350 0.01016 -0.00414 -3.12748 3.13240 -0.01077 -0.00212 3.13789 -3.13684 -0.00029 -0.01384 3.12271 0.11375 -3.02281 3.13587 -0.00069 -0.11526 3.02791 -3.13681 0.00636 -3.10800 0.00059 -0.02822 3.08037 3.10859 0.00131 0.02893 -3.07834 -3.14005 0.00835 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0.00035 0.00017 0.00005 0.00021 0.00009 -0.00014 -0.00014 0.00003 -0.00005 -0.00012 -0.00015 -0.00047 0.00004 -0.00045 0.00009 -0.00002 -0.00005 0.00000 0.00009 0.00026 0.00021 -0.00057 0.00001 -0.00046 -0.00001 -0.00014 -0.00011 0.00001 0.00013 0.00003 -0.00028 0.00010 -0.00015 0.00021 -0.00028 0.00054 0.00065 0.00035 0.00006 -0.00036 0.00016 0.00011 0.00017 -0.00007 -0.00021 0.00018 -0.00026 0.00004 0.00016 -0.00026 0.00026 0.00006 -0.00018 -0.00007 0.00025 0.00020 -0.00010 -0.00011 -0.00020 0.00019 0.00000 0.00037 -0.00035 -0.00001 0.00002 0.00007 -0.00008 -0.00011 0.00001 0.00011 -0.00006 0.00008 -0.00002 -0.00023 -0.00014 0.00040 0.00027 0.00003 -0.00030 0.00022 -0.00003 -0.00019 0.00021 0.00051 -0.00070 0.00046 -0.00005 -0.00040 0.00048 -0.00044 -0.00003 0.00049 -0.00023 -0.00025 0.00010 -0.00036 0.00025 0.00004 0.00013 -0.00017 0.00065 0.00000 0.00061 -0.00036 -0.00032 -0.00043 -0.00079 -0.00097 -0.00093 -0.00111 -0.00091 -0.00109 0.00011 0.00001 -0.00020 0.00076 0.00065 0.00045 0.00040 0.00029 0.00009 -0.00085 -0.00121 0.00092 0.00072 0.00131 0.00086 0.00017 -0.00028 0.00060 -0.00009 0.00183 0.00114 0.00076 0.00019 -0.00051 -0.00109 -0.00026 0.00020 0.00001 0.00018 0.00064 0.00045 0.00116 0.00110 0.00145 0.00069 0.00063 0.00098 -0.00068 -0.00015 -0.00013 0.00040 0.00195 -0.00006 0.00135 -0.00066 -0.00194 0.00015 -0.00223 -0.00014 -0.00215 -0.00006 -0.00055 -0.00082 0.00015 -0.00012 0.00065 -0.00003 -0.00002 -0.00070 0.00009 -0.00035 0.00036 -0.00008 -0.00025 0.00008 0.00045 0.00078 -0.00025 -0.00058 0.00006 -0.00027 0.00028 0.00072 -0.00003 0.00041 -0.00002 0.00030 0.00021 0.00053 0.00005 -0.00016 -0.00018 -0.00038 -0.00029 -0.00052 -0.00008 -0.00032 0.00031 0.00046 0.00012 0.00028 -0.00007 0.00016 -0.00039 -0.00016 0.00000 -0.00016 0.00021 0.00005 3.42039 3.42157 3.09509 3.09411 3.57231 3.62348 2.65699 2.67453 2.38043 2.37006 2.73385 2.71567 2.66191 2.79578 2.81894 2.69338 2.66474 1.93909 2.90235 2.08071 2.08915 2.68722 2.68251 2.08380 2.09905 2.08234 2.65347 2.05981 2.64999 2.06182 2.67219 2.67281 2.65196 2.65812 2.67241 2.67261 2.66726 2.06967 2.66079 2.06931 2.06719 2.06582 2.07579 2.07680 2.07584 2.14156 1.87235 1.86221 1.87500 1.86100 1.82908 2.09523 2.02735 2.07484 2.18018 1.93161 1.94644 2.01280 2.22375 1.99272 2.04959 1.94837 1.90516 1.91041 1.90407 1.90848 1.88629 2.13180 2.05906 2.09232 2.19837 2.09809 1.98656 2.13726 2.19819 1.94772 1.88636 1.98407 1.89520 1.90362 1.89042 1.90212 2.07219 2.10537 2.10560 2.08534 2.08319 2.11451 2.11281 2.12066 2.04335 2.07716 2.07480 2.13122 2.07114 2.07014 2.14190 2.06192 2.06591 2.15377 2.15132 2.00422 2.12759 2.06581 2.09775 2.11915 2.06220 2.10046 2.12001 2.07575 2.10777 2.09965 2.08084 2.07937 2.12294 1.86828 1.82789 1.86716 1.95913 1.97179 1.95867 0.35768 -2.72549 2.69092 -0.39225 -1.61742 1.58260 -0.92168 1.16133 -3.03991 3.04533 -1.15485 0.92711 1.06058 -3.13959 -1.05764 -1.65954 1.60652 -0.01295 3.11696 -2.33779 1.67975 0.84508 -1.42056 -3.00799 0.13696 0.08953 -3.04871 2.96518 -0.19589 -0.13123 2.99089 -0.99689 -3.10327 1.11856 1.23297 -0.87341 -2.93477 -3.02902 1.13834 -0.98191 1.03175 -1.08408 3.07886 2.79824 -0.32511 -0.13859 3.02124 -3.00089 0.13498 -0.06986 3.06601 -2.61614 0.53142 -0.50912 2.63844 1.55048 -1.58515 -3.12858 0.00567 0.00960 -3.13934 3.13415 0.01013 -0.00416 -3.12818 3.13248 -0.01112 -0.00176 3.13781 -3.13709 -0.00020 -0.01339 3.12349 0.11350 -3.02339 3.13594 -0.00095 -0.11498 3.02863 -3.13684 0.00677 -3.10802 0.00089 -0.02801 3.08090 3.10864 0.00115 0.02876 -3.07873 -3.14034 0.00783 0.01374 -3.12128 3.14013 -0.01108 -0.01297 3.11901 0.00622 3.14127 -3.10228 0.03277 -0.00772 -3.13946 3.09936 -0.03237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000057 0.005886 0.001101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.586187e-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 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 3 3 4 4 5 6 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 18 18 19 19 22 22 23 23 24 24 25 25 26 27 28 28 28 20 21 7 8 22 28 19 23 14 15 10 13 14 12 16 14 15 34 15 29 30 17 18 31 32 33 21 35 20 36 20 21 24 25 26 27 26 37 27 38 39 40 41 42 43 1.81 1.8107 1.638 1.6375 1.8913 1.9182 1.4058 1.4154 1.2597 1.2541 1.4468 1.4371 1.4088 1.4796 1.4917 1.4251 1.41 1.0261 1.5357 1.101 1.1056 1.4221 1.4195 1.1027 1.1108 1.102 1.4044 1.09 1.4026 1.091 1.4141 1.4144 1.4034 1.4066 1.414 1.4142 1.4118 1.0952 1.4083 1.095 1.094 1.0932 1.0985 1.0989 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A71 A72 A73 A74 A75 A76 7 7 7 8 8 22 19 10 10 13 9 9 12 14 14 15 10 10 10 15 15 29 9 9 17 5 5 9 6 6 11 10 10 10 31 31 32 13 13 21 13 13 20 4 4 20 1 1 18 2 2 17 3 3 24 4 4 26 22 22 26 22 22 27 23 23 24 23 23 25 3 3 3 41 41 42 3 3 3 3 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 8 22 28 22 28 28 23 13 14 14 12 16 16 15 34 34 15 29 30 29 30 30 17 18 18 9 11 11 11 12 12 31 32 33 32 33 33 21 35 35 20 36 36 20 21 21 18 19 19 17 19 19 24 25 25 26 27 27 26 37 37 27 38 38 24 39 39 25 40 40 41 42 43 42 43 43 122.7186 107.2719 106.7052 107.4175 106.6437 104.7678 120.0107 116.1385 118.8759 124.9361 110.6638 111.5165 115.3153 127.4153 114.1862 117.4223 111.6483 109.1555 109.4494 109.1102 109.3328 108.0728 122.1536 117.9795 119.8665 125.9456 120.2177 113.8279 122.4674 125.9361 111.5961 108.0592 113.6989 108.5878 109.0683 108.3089 108.9881 118.734 120.6287 120.636 119.4846 119.3534 121.1536 121.0683 121.5128 117.0527 118.997 118.8757 122.1267 118.6549 118.6122 122.7329 118.1275 118.3385 123.4424 123.2353 114.8363 121.925 118.3349 120.2171 121.4202 118.1273 120.3606 121.4821 118.9254 120.7866 120.2868 119.221 119.1316 121.6449 107.0076 104.7303 106.9454 112.2709 112.9932 112.2483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 8 28 28 7 7 7 8 8 8 22 22 22 23 23 19 19 13 13 14 14 10 10 14 14 10 10 13 13 9 9 9 16 16 16 9 9 9 12 12 12 15 15 34 34 14 14 34 34 10 10 29 29 30 30 9 9 18 18 9 9 17 17 13 13 35 35 13 13 36 36 4 4 21 21 4 4 20 20 3 3 25 25 3 3 24 24 4 4 27 27 4 4 26 26 22 22 37 37 22 22 38 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 22 22 22 22 22 22 28 28 28 28 28 28 28 28 28 19 19 23 23 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 24 25 24 25 24 25 41 42 43 41 42 43 41 42 43 20 21 26 27 12 16 12 16 17 18 17 18 5 11 5 11 15 29 30 15 29 30 31 32 33 31 32 33 5 9 5 9 6 12 6 12 6 11 6 11 6 11 21 35 21 35 20 36 20 36 2 19 2 19 1 19 1 19 1 18 1 18 2 17 2 17 26 37 26 37 27 38 27 38 24 39 24 39 25 40 25 40 23 39 23 39 23 40 23 20.5392 -156.1032 154.2313 -22.4111 -92.6189 90.7387 -52.8152 66.5388 -174.1625 174.4408 -66.2052 53.0935 60.7438 -179.9022 -60.6035 -95.0362 92.1164 -0.7945 178.5475 -134.0207 96.1935 48.4098 -81.376 -172.3794 7.8525 5.0243 -174.7438 169.8486 -11.2342 -7.4896 171.4276 -57.1025 -177.8161 64.0882 70.6338 -50.0798 -168.1755 -173.6166 65.1588 -56.342 59.0753 -62.1492 176.3499 160.3665 -18.6191 -7.933 173.0815 -172.0506 7.7369 -4.0799 175.7075 -149.7823 30.4391 -29.0423 151.1791 88.9593 -90.8193 -179.2226 0.3722 0.5412 -179.864 179.5364 0.5822 -0.2372 -179.1914 179.4732 -0.6173 -0.1216 179.7879 -179.7279 -0.0165 -0.7931 178.9183 6.5176 -173.1941 179.6722 -0.0395 -6.6037 173.4867 -179.7258 0.3646 -178.0753 0.034 -1.617 176.4922 178.109 0.0751 1.6578 -176.3761 -179.9115 0.4787 0.792 -178.8177 179.8986 -0.6612 -0.7499 178.6904 0.3604 179.9722 -177.725 1.8867 -0.4426 -179.8682 177.5681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.1699999999998 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0.000000 7.544411 6.986718 12.717531 7.946542 2.329061 2.336553 12.597802 13.881541 2.374367 2.695168 0.000000 6.286693 7.556787 12.521281 7.554040 4.098761 2.488352 12.391802 13.506496 2.406846 1.479552 2.437363 0.000000 4.100967 4.096597 9.275360 4.254395 2.978811 5.536560 9.349730 10.303363 1.437053 2.447459 3.742489 3.582335 0.000000 6.547801 5.571121 11.411940 6.624784 1.259654 3.670178 11.372682 12.571639 1.408768 2.458908 1.425088 2.861678 2.523575 0.000000 7.589394 7.948762 13.371099 8.477241 3.638281 1.254095 13.217091 14.458488 2.882255 2.494805 1.410033 1.535743 4.283339 2.541824 0.000000 5.759915 7.151718 11.021700 7.058295 4.257219 4.073972 10.632081 12.152050 2.429276 1.491710 3.257668 2.510328 3.298086 3.175769 3.127765 0.000000 4.628043 2.773045 8.739284 3.755702 2.834978 6.479187 8.957752 9.810941 2.502525 3.775196 4.408263 4.814107 1.422085 3.002805 5.250563 4.503549 0.000000 2.775724 4.614833 8.757404 3.745220 4.382899 6.226933 8.827055 9.650656 2.448303 2.746317 4.799017 3.922944 1.419507 3.775632 5.010631 3.513710 2.459234 0.000000 2.783489 2.780654 6.935681 1.405781 5.293872 8.345309 7.358900 7.766636 4.289748 5.067295 6.560055 6.219026 2.853471 5.249897 7.099223 5.719337 2.474086 2.464993 0.000000 1.810024 4.082880 7.613909 2.455107 5.335052 7.608435 7.842757 8.399596 3.735074 4.146650 6.098814 5.298673 2.437621 4.955487 6.387793 4.802327 2.818031 1.402554 1.414073 0.000000 4.084763 1.810689 7.593507 2.460766 4.180143 7.810364 7.988082 8.579199 3.766189 4.873478 5.799957 5.973119 2.432064 4.403343 6.571766 5.553455 1.404402 2.804154 1.414414 2.412361 0.000000 5.725333 5.635520 1.891321 4.174570 9.603061 12.958428 2.846024 2.848294 8.866109 9.475618 11.077074 10.845768 7.534516 9.748988 11.715255 9.540615 6.986193 7.014565 5.076047 5.821296 5.786472 0.000000 3.628329 3.585459 4.652492 1.415397 7.439318 10.697816 5.360095 5.365578 6.595580 7.288958 8.864148 8.539958 5.179009 7.523553 9.446642 7.680892 4.643817 4.651859 2.443348 3.363797 3.347387 2.761766 0.000000 5.105642 4.987371 2.837090 3.755790 8.474468 11.771921 3.096741 4.088549 7.719212 8.312359 9.884943 9.723627 6.456348 8.585554 10.539806 8.275900 5.969032 6.010043 4.303619 4.965505 4.916075 1.403359 2.433855 0.000000 5.491147 5.474961 2.842727 3.686086 9.761212 13.105854 4.098067 3.113655 9.000206 9.645257 11.259300 10.926060 7.596807 9.910145 11.855252 9.916072 7.015388 7.015607 4.873335 5.696570 5.693379 1.406571 2.434658 2.474574 0.000000 4.004473 3.893723 4.154584 2.489326 7.274070 10.545387 4.484654 5.222041 6.450233 7.094387 8.666570 8.466075 5.132568 7.349626 9.301134 7.217504 4.654278 4.691317 2.893775 3.619158 3.569434 2.417254 1.414042 1.411754 2.849609 0.000000 4.487171 4.501564 4.154114 2.384261 8.740044 12.017541 5.222362 4.496182 7.939665 8.618809 10.207286 9.825071 6.510223 8.861791 10.770190 9.051988 5.937795 5.926278 3.689191 4.572173 4.581940 2.414398 1.414172 2.844962 1.408269 2.472713 0.000000 8.711739 7.385159 1.918233 6.845752 11.535933 15.295981 2.858165 2.856668 11.230511 11.975284 13.249616 13.380721 9.970332 11.899175 14.066376 11.905507 9.199113 9.696811 7.694107 8.609175 8.055829 3.017662 5.496108 3.799348 3.784498 5.018177 5.002636 0.000000 6.607562 8.497582 13.021546 8.237350 5.141294 2.682311 12.808686 13.974222 3.355126 2.114327 3.320277 1.101017 4.439801 3.888914 2.162842 2.691459 5.756017 4.527384 6.939046 5.873344 6.845297 11.394916 9.172511 10.268492 11.505227 9.058605 10.441070 13.990039 0.000000 6.098813 7.397620 12.626232 7.305886 4.301143 3.006455 12.632329 13.520621 2.692051 2.121506 2.950650 1.105604 3.616377 3.184827 2.169119 3.440206 4.776280 3.877324 6.039634 5.149660 5.839494 10.878988 8.418538 9.850471 10.816475 8.528652 9.630009 13.490132 1.786020 0.000000 5.985224 8.089401 11.519284 7.689483 5.299822 4.273927 11.061548 12.587342 3.362245 2.112124 4.028317 2.743892 4.165318 4.157682 3.540550 1.102726 5.459711 4.089195 6.408934 5.329766 6.421840 10.085309 8.290078 8.846073 10.460545 7.833988 9.620382 12.531643 2.463748 3.678013 0.000000 6.772656 7.511976 11.622836 7.804146 4.021893 3.692468 11.183774 12.838979 2.791223 2.188879 2.844552 2.856848 3.872710 3.032112 2.894082 1.110835 4.888450 4.387952 6.436703 5.675026 6.063137 10.185453 8.397451 8.874789 10.628387 7.857701 9.795377 12.381091 3.091296 3.891236 1.802866 0.000000 5.195792 6.596327 9.986819 6.392573 4.423424 5.116933 9.552770 11.148855 2.641633 2.118397 3.978273 3.434673 3.058650 3.539238 4.100794 1.102005 4.142450 3.141168 5.106868 4.250546 5.022007 8.560109 6.863439 7.268922 9.017452 6.279617 8.240897 10.880722 3.686952 4.224288 1.787151 1.801381 0.000000 8.490765 7.420421 13.359223 8.686158 2.488054 2.561012 13.235510 14.572165 3.280565 3.706078 1.026092 3.384422 4.568393 2.069283 2.091343 4.112936 5.021929 5.725060 7.316980 6.978546 6.423641 11.745517 9.581541 10.543842 11.953980 9.355654 10.921166 13.776985 4.187120 3.850497 4.877171 3.503099 4.797809 0.000000 5.718003 2.902101 9.361456 4.630495 2.104991 6.341028 9.573326 10.503459 2.756326 4.176701 4.111079 5.062815 2.188562 2.705213 5.177724 4.852353 1.089984 3.451016 3.456961 3.907984 2.172677 7.664353 5.452189 6.637867 7.736772 5.401737 6.706916 9.633581 6.080539 5.071939 5.891113 5.002887 4.596845 4.525424 0.000000 2.917660 5.705673 9.413692 4.628005 4.904541 5.851083 9.379017 10.259937 2.647727 2.334102 4.801188 3.414207 2.173400 4.053635 4.712500 3.067548 3.443717 1.091021 3.454635 2.177327 3.895039 7.731088 5.481283 6.723683 7.756812 5.477013 6.706355 10.482543 3.796120 3.427387 3.383696 4.086032 2.861584 5.797043 4.349054 0.000000 5.714882 5.607046 2.936231 4.671251 8.667402 11.890691 2.621580 4.398800 7.942868 8.476420 10.013441 9.930369 6.794067 8.765996 10.685770 8.248184 6.370046 6.410682 4.997140 5.531986 5.486492 2.171627 3.439158 1.095213 3.455721 2.191943 3.939162 3.821161 10.432267 10.173974 8.797492 8.772964 7.189643 10.640246 6.973406 7.059974 0.000000 6.309233 6.355262 2.947071 4.571868 10.783418 14.127380 4.418082 2.652693 10.032342 10.668693 12.297749 11.922575 8.617615 10.945817 12.878131 10.970897 8.025276 8.003663 5.842413 6.652984 6.675568 2.175900 3.439473 3.456037 1.095034 3.943607 2.189290 3.797310 12.491810 11.768923 11.491590 11.702534 10.081412 12.994565 8.737054 8.721671 4.341681 0.000000 3.847122 3.715873 5.015758 2.760561 6.398840 9.599172 5.076175 6.194049 5.542555 6.175966 7.715045 7.585224 4.306730 6.427665 8.364706 6.210274 3.920167 3.972301 2.594176 3.145116 3.078319 3.415619 2.186296 2.178913 3.943499 1.093984 3.462335 5.812257 8.178846 7.739733 6.864518 6.806457 5.253618 8.398654 4.659158 4.754369 2.534637 5.037353 0.000000 4.668909 4.754030 5.031821 2.562200 9.047797 12.247929 6.208643 5.114283 8.249397 8.937915 10.498238 10.039428 6.815403 9.167182 11.015070 9.524395 6.245239 6.209072 3.966994 4.835889 4.875280 3.421935 2.168026 3.937610 2.189497 3.449967 1.093244 5.806347 10.668929 9.725741 10.079695 10.301947 8.797754 11.220345 7.015192 6.973646 5.031820 2.553886 4.347141 0.000000 8.598096 6.862181 2.473636 6.676117 10.807688 14.644787 2.986448 3.765871 10.632074 11.420108 12.555250 12.835012 9.433066 11.218202 13.430569 11.294161 8.621044 9.282636 7.360706 8.300314 7.568756 3.158741 5.372309 3.541449 4.113793 4.706343 5.146506 1.098460 13.469863 13.000350 11.967532 11.693223 10.268835 13.033417 8.975040 10.095265 3.393333 4.383896 5.348075 6.034216 0.000000 9.641619 8.469258 2.441160 7.903705 12.544631 16.267880 3.063361 3.058885 12.228746 12.936211 14.234197 14.358469 10.989997 12.900150 15.045828 12.798952 10.247503 10.694164 8.748703 9.616306 9.127452 3.942433 6.535314 4.725467 4.714006 6.014856 6.001633 1.098929 14.938920 14.498838 13.394742 13.262206 11.753343 14.755577 10.675542 11.445994 4.608286 4.589684 6.781380 6.780225 1.824617 0.000000 8.761746 7.142957 2.472757 6.646302 11.588867 15.459188 3.766366 2.985931 11.352488 12.167181 13.385761 13.528180 10.041598 12.001504 14.217841 12.228141 9.189220 9.786481 7.618187 8.635865 7.965611 3.156478 5.371078 4.129617 3.517103 5.164010 4.684612 1.098468 14.184632 13.553078 12.888481 12.726730 11.243505 13.908135 9.610654 10.622777 4.409281 3.352689 6.048213 5.335350 1.831915 1.824383 0.000000 0.3316399 0.0523336 0.0508152 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= 307 307 307 307 307 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 22155 NPrTT= 111315 LenC2= 16021 LenP2D= 47874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.88D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 302 302 302 302 302 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2512.52903678482 -2512.23774008313 0.291296701689 -2513.09970874004 -0.861968656907 -2513.17070371310 -0.070994973061 -2513.29765496944 -0.126951256342 -2513.35258781167 -0.054932842225 -2513.35739327246 -0.004805460787 -2513.35768971210 -0.000296439646 -2513.35771007255 -0.000020360452 -2513.35771337366 -0.000003301107 -2513.35805218449 -0.000338810831 -2513.35806122705 -0.000009042553 -2513.35805901482 0.000002212227 -2513.35806149520 -0.000002480382 -2513.35806156642 -0.000000071217 -2513.35806156880 -0.000000002383 -2513.35806156888 -0.000000000078 -2513.35806156902 -0.000000000142 -2513.35806156899 0.000000000033 -2513.35806157 19 2.507258776181e+03 -1.207248387141e+04 3.976705521754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 402653184 MDV= 402424403 LenX= 402424403 LenY= 402312406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93824782e+00 -2.46226387e-01 -6.46623056e-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 38 39 40 41 42 43 17 17 16 8 8 8 8 8 7 7 7 6 6 6 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 0.017714529 -0.005101409 0.032268325 0.018781523 -0.011331866 -0.029677494 -0.046740628 -0.047343920 -0.086168781 0.018224455 -0.033749731 0.003899617 0.016073576 -0.004107297 -0.035866538 -0.042244670 0.011275292 -0.004318303 -0.054206523 0.165234502 0.053604165 0.139248516 -0.082892478 0.080077919 0.003104013 -0.005775275 -0.003693378 0.007529626 -0.002107750 0.018668223 -0.003468726 0.005182598 0.005946230 0.004187284 -0.007291656 0.002380844 -0.021749206 0.011267433 -0.007639470 0.001151585 0.000405267 0.019226050 0.009448994 -0.010736491 0.008306175 0.007929479 0.010315666 0.004495087 0.007603666 -0.008536112 -0.017539224 -0.001548221 0.002628058 0.017512690 -0.004259284 0.000918727 0.000000181 -0.020612463 0.005198636 -0.022101005 -0.021742398 0.009695749 0.022232305 -0.036115762 -0.028118522 -0.001171584 -0.011412256 0.000613014 0.000188740 -0.001434406 0.007726178 -0.002229470 0.006481269 -0.008193652 -0.000599560 0.004760841 0.028935741 -0.002384279 0.012884083 -0.013210722 0.001875004 0.006451460 0.001606799 -0.043208851 0.000076113 0.002376663 0.002202770 0.000949138 -0.006687540 0.001100268 -0.003083946 -0.001746519 0.004474264 -0.005621465 0.007013027 -0.007216554 0.005061639 -0.001178387 -0.001182790 -0.000870398 0.001982857 -0.008415542 -0.007663084 0.005238618 -0.003466305 -0.005891756 0.001937563 0.000285356 0.002332871 0.006687655 0.001218798 0.006811637 0.000443428 0.001904732 -0.007742705 -0.003823450 0.000183719 -0.001939904 -0.005297437 0.000578857 -0.003680793 0.001570758 -0.003984196 0.004269918 0.003369752 0.001076391 0.000952379 -0.004393766 -0.002843387 0.165234502 0.027355223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2513.44771980312 -2513.44777378722 -0.000053984098 -2513.44776838585 0.000005401371 -2513.44777491769 -0.000006531845 -2513.44777502826 -0.000000110561 -2513.44777507392 -0.000000045662 -2513.44777509008 -0.000000016163 -2513.44777509126 -0.000000001175 -2513.44777509120 0.000000000055 -2513.44777509123 -0.000000000034 -2513.44777509 10 2.504369377744e+03 -1.187530149174e+04 3.880343999541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357312 IEndB= 357312 NGot= 402653184 MDV= 402424403 LenX= 402424403 LenY= 402312406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.679573 22.682719 22.748758 22.754941 31.413536 31.460802 31.478493 41.422407 41.444316 41.497893 41.510324 41.550542 191.620276 217.740205 217.772869 137.016845 137.016841 121.098117 29.115199 29.117179 29.117053 29.119567 29.119580 22.045996 22.049826 22.043645 15.958709 15.957543 15.955087 15.957285 15.955004 15.956664 15.954990 15.955563 15.956967 15.953265 15.954245 15.952947 15.954718 15.954958 15.952848 15.954369 15.954325 21.398491 21.398470 18.405891 20.478874 20.478844 20.497933 20.498401 20.497865 20.498409 17.468456 17.474095 17.475779 2.167097 2.538856 2.589382 2.227057 2.576876 2.192203 2.836914 1.849911 2.037820 2.532206 1.641580 2.444795 1.968863 1.791670 1.680429 1.727237 2.004232 1.815668 1.766514 1.781665 2.019834 1.904078 1.516002 1.806223 2.020149 1.608455 1.607833 1.412019 1.556907 1.417377 1.723901 1.487156 1.509510 1.329047 1.571241 1.614193 1.446221 1.740877 1.641977 1.344500 1.885658 1.726940 1.290764 1.861194 1.519859 1.465404 1.397506 1.683887 1.576875 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57.401382 57.406186 57.396658 57.388664 57.408622 57.407167 57.407540 57.392785 57.396018 57.393859 57.399354 57.398178 57.384410 57.386005 80.081096 80.074965 80.059882 105.858112 105.854733 105.845591 105.843894 105.839632 495.378343 561.981871 562.017694 2.504369377744D+03 PT6049.600S 2017-05-31T05:05:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl S O O O O O N N N C C C 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 0.054049 0.053787 1.104853 -0.249473 -0.230989 -0.184334 -0.586169 -0.585447 -0.265747 -0.064474 -0.391615 -0.506113 0.504514 0.232729 0.130660 -0.624917 -0.330941 -0.421458 0.607146 -0.350772 -0.399291 -0.189864 0.392632 -0.260221 -0.207905 -0.307985 -0.357076 -0.792358 0.268333 0.287922 0.243692 0.231422 0.254102 0.367751 0.332756 0.304968 0.282495 0.286125 0.276629 0.272650 0.259903 0.296265 0.261767 0.00000 -18.78601 -18.75498 -18.75490 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74385 1.22400 0.97504 1.00944 1.09459 0.92473 1.79952 1.80242 1.78522 0.22732 0.22754 0.22867 0.88484 0.91692 0.70061 0.87751 0.95662 0.61875 0.74384 1.22400 0.97503 1.00943 1.09449 0.92382 1.79838 1.80153 1.78727 0.22743 0.22763 0.22847 0.87005 0.90536 0.72709 0.85679 0.94148 0.65546 0.74102 1.22740 0.97741 1.00571 1.13234 0.60929 1.79748 1.79693 1.79735 0.20903 0.20824 0.20958 0.70695 0.70799 0.69965 0.44817 0.32881 0.47651 1.13226 0.85940 0.93979 0.91069 0.95673 1.16310 1.33274 0.14640 0.37661 0.45101 1.13252 0.85916 0.97445 0.86033 1.27833 1.05692 1.04467 0.42344 0.38773 0.23144 1.13256 0.85913 0.98050 0.85034 1.04453 1.01294 1.30964 0.20876 0.35989 0.43752 1.13287 0.85893 0.97750 1.01950 1.20359 0.84114 1.21458 0.49667 0.30557 0.50245 1.13287 0.85893 0.97768 1.01993 1.03967 1.06873 1.15032 0.40740 0.43242 0.46314 1.15918 0.83102 0.81809 0.74571 0.98781 1.17197 0.90467 0.17380 0.38816 0.06927 1.15949 0.83077 0.84385 0.75455 1.02826 0.97146 0.96755 0.20238 0.10005 0.22719 1.15921 0.83103 0.83071 0.73262 0.96997 1.14268 1.00068 0.12719 0.45846 0.16284 1.17428 0.81414 0.73627 0.65532 0.78827 0.94687 0.92711 0.05560 0.22479 0.16070 1.17439 0.81405 0.76530 0.32931 0.80177 0.81506 0.95413 -0.07984 0.18398 -0.20848 1.17446 0.81436 0.79281 0.13735 0.84320 0.79311 0.86438 0.10073 0.15263 0.08363 1.17461 0.81411 0.79796 0.25079 0.87462 0.73117 0.85870 0.05422 0.15629 0.13321 1.17428 0.81432 0.73508 0.69480 0.96503 0.76052 0.95542 0.22005 0.06580 0.21353 1.17430 0.81398 0.74721 0.56427 0.88632 0.79819 0.95742 0.01908 0.19974 0.17032 1.17429 0.81400 0.74667 0.55011 0.89452 0.80870 0.93955 0.07208 0.20627 0.19734 1.17431 0.81396 0.76052 0.27924 0.79009 0.85098 0.92604 0.05013 0.15531 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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 Cl Cl S O O O O O N N N C C C 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 0.002425 0.002447 0.920149 -0.268741 -0.248985 -0.195792 -0.552806 -0.551081 -0.249679 -0.085535 -0.415389 -0.483344 0.450344 0.243343 0.154316 -0.598833 -0.330841 -0.403542 0.516763 -0.270227 -0.291734 -0.115321 0.397600 -0.243062 -0.216591 -0.303272 -0.354343 -0.739922 0.264153 0.285491 0.241147 0.233364 0.252812 0.367288 0.337766 0.311702 0.287878 0.289824 0.263087 0.271454 0.265979 0.293328 0.266382 0.00000 -2.09279909e+00 3.02186470e-02 -6.85437539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3194 0.0768 -1.7422 5.5979 -227.6983 -186.8716 -186.3405 -18.9442 -39.5840 -6.2198 -27.3948 13.4318 13.9630 -18.9442 -39.5840 -6.2198 -242.7061 -34.8854 17.5841 -118.8101 -104.6689 -223.4553 -64.4452 11.9224 -7.6552 -48.2624 -28003.2177 -1837.3212 -2264.9759 -725.5338 -1387.5015 -643.3355 -78.9552 -0.0615 -41.8514 -4200.2237 -3929.7543 -657.4091 -380.8046 -55.2339 -128.2206 0 -2513.4477751 8.536E-9 1.145E-4 -20.3673736,9.9862493,10.3811243,-14.0845254,-29.4297487,-4.6242852 C01 [X(C17H15Cl2N3O5S1)] -2.0927991 0.0302186 -0.6854375 @ 0.000029712 -0.000008048 0.000030615 0.000024350 -0.000007430 -0.000014338 -0.000187131 -0.000171329 -0.000174948 0.000279821 -0.000010646 0.000063195 -0.000061999 -0.000033311 -0.000020167 -0.000100426 -0.000027069 -0.000037172 0.000049391 -0.000105916 -0.000027311 -0.000093458 0.000118254 -0.000078562 -0.000043318 0.000048224 0.000020462 -0.000119005 -0.000030704 -0.000112447 -0.000110287 -0.000018092 -0.000053251 0.000123369 -0.000163577 0.000030741 0.000061878 -0.000096391 -0.000070414 0.000242463 0.000064344 0.000060556 0.000084828 0.000106180 0.000094713 0.000037408 0.000065338 0.000045384 0.000191378 -0.000027831 0.000017588 0.000201425 -0.000087539 0.000002114 -0.000369912 0.000096869 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AuxInfo=1/0/N:16,28,26,27,24,25,17,18,12,13,23,22,21,20,15,19,14,2,1,11,10,9,6,5,7,8,4,3/E:(3,4)(5,6)(7,8)(13,14)(18,19)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1/rA:43ClClSOO1O1O1O1NNNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;s9;;s10;s9;s5s9s11;s6s11s12;s10;s13;s13;s4;s1s18s19;s2s17s19;s3;s4;s22;s22;s23s24;s23s25;s3;s12;s12;s16;s16;s16;s11;s17;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000065904 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H15Cl2N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 429.1699999999998 0 1 AuxInfo=1/0/N:16,28,26,27,24,25,17,18,12,13,23,22,21,20,15,19,14,2,1,11,10,9,6,5,7,8,4,3/E:(3,4)(5,6)(7,8)(13,14)(18,19)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1/rA:43ClClSOO1O1O1O1NNNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;s9;;s10;s9;s5s9s11;s6s11s12;s10;s13;s13;s4;s1s18s19;s2s17s19;s3;s4;s22;s22;s23s24;s23s25;s3;s12;s12;s16;s16;s16;s11;s17;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29083.inp" -scrdir="/scratch/" chk=000065904-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 000065904 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 35 35 32 16 16 16 16 16 14 14 14 12 12 12 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 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000511 0.000133 0.085230 0.026208 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.287808e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2977.1403132605 334 768 334 114 114 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.1699999999998 AuxInfo=1/0/N:16,28,26,27,24,25,17,18,12,13,23,22,21,20,15,19,14,2,1,11,10,9,6,5,7,8,4,3/E:(3,4)(5,6)(7,8)(13,14)(18,19)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1/rA:43ClClSOO1O1O1O1NNNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;s9;;s10;s9;s5s9s11;s6s11s12;s10;s13;s13;s4;s1s18s19;s2s17s19;s3;s4;s22;s22;s23s24;s23s25;s3;s12;s12;s16;s16;s16;s11;s17;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554816 0.000000 7.392815 7.336659 0.000000 3.041649 3.045703 6.064922 0.000000 7.066230 4.968314 11.246704 6.585340 0.000000 8.739616 9.146794 14.600624 9.717659 4.637264 0.000000 7.614202 7.947941 1.638020 6.744638 11.287395 14.409289 0.000000 7.909253 8.333383 1.637543 6.705889 12.450670 15.694444 2.874774 0.000000 5.218048 5.273931 10.553906 5.689684 2.377972 4.135121 10.506595 11.636248 0.000000 5.235255 6.523942 11.111259 6.428897 3.645959 3.643374 10.938082 12.143402 1.446756 0.000000 7.544411 6.986719 12.717531 7.946542 2.329061 2.336553 12.597802 13.881541 2.374367 2.695168 0.000000 6.286693 7.556786 12.521280 7.554040 4.098760 2.488353 12.391802 13.506496 2.406846 1.479551 2.437362 0.000000 4.100967 4.096597 9.275360 4.254395 2.978811 5.536561 9.349730 10.303362 1.437053 2.447459 3.742489 3.582335 0.000000 6.547801 5.571121 11.411940 6.624784 1.259655 3.670179 11.372682 12.571639 1.408767 2.458908 1.425088 2.861677 2.523575 0.000000 7.589393 7.948762 13.371098 8.477241 3.638281 1.254096 13.217091 14.458487 2.882254 2.494805 1.410032 1.535743 4.283339 2.541824 0.000000 5.759915 7.151718 11.021700 7.058295 4.257219 4.073972 10.632082 12.152051 2.429276 1.491710 3.257667 2.510328 3.298086 3.175769 3.127765 0.000000 4.628043 2.773046 8.739285 3.755703 2.834977 6.479187 8.957753 9.810941 2.502524 3.775196 4.408262 4.814106 1.422085 3.002804 5.250562 4.503549 0.000000 2.775724 4.614833 8.757404 3.745221 4.382899 6.226934 8.827056 9.650656 2.448303 2.746317 4.799017 3.922943 1.419507 3.775631 5.010630 3.513710 2.459234 0.000000 2.783490 2.780654 6.935681 1.405781 5.293872 8.345309 7.358901 7.766636 4.289748 5.067295 6.560055 6.219026 2.853471 5.249896 7.099222 5.719337 2.474087 2.464993 0.000000 1.810025 4.082880 7.613909 2.455107 5.335052 7.608435 7.842757 8.399596 3.735074 4.146650 6.098813 5.298673 2.437620 4.955487 6.387793 4.802327 2.818031 1.402554 1.414073 0.000000 4.084763 1.810689 7.593507 2.460766 4.180143 7.810364 7.988083 8.579198 3.766189 4.873478 5.799957 5.973119 2.432064 4.403342 6.571766 5.553455 1.404403 2.804154 1.414413 2.412361 0.000000 5.725334 5.635520 1.891321 4.174570 9.603061 12.958429 2.846024 2.848294 8.866109 9.475618 11.077074 10.845768 7.534516 9.748988 11.715255 9.540615 6.986193 7.014565 5.076048 5.821296 5.786472 0.000000 3.628329 3.585459 4.652492 1.415396 7.439318 10.697817 5.360096 5.365578 6.595580 7.288957 8.864148 8.539958 5.179009 7.523552 9.446642 7.680892 4.643818 4.651859 2.443348 3.363797 3.347387 2.761766 0.000000 5.105642 4.987370 2.837091 3.755790 8.474468 11.771922 3.096741 4.088549 7.719212 8.312359 9.884943 9.723626 6.456348 8.585553 10.539806 8.275900 5.969032 6.010043 4.303619 4.965505 4.916075 1.403359 2.433855 0.000000 5.491147 5.474961 2.842726 3.686085 9.761212 13.105855 4.098067 3.113655 9.000207 9.645257 11.259300 10.926060 7.596807 9.910144 11.855252 9.916072 7.015389 7.015607 4.873335 5.696569 5.693380 1.406571 2.434659 2.474574 0.000000 4.004473 3.893723 4.154585 2.489326 7.274070 10.545387 4.484655 5.222041 6.450232 7.094386 8.666569 8.466074 5.132567 7.349625 9.301133 7.217503 4.654278 4.691316 2.893775 3.619157 3.569434 2.417255 1.414042 1.411754 2.849610 0.000000 4.487171 4.501564 4.154113 2.384260 8.740044 12.017541 5.222362 4.496182 7.939665 8.618809 10.207285 9.825071 6.510223 8.861791 10.770189 9.051989 5.937796 5.926277 3.689191 4.572173 4.581940 2.414398 1.414172 2.844962 1.408270 2.472713 0.000000 8.711739 7.385159 1.918233 6.845751 11.535933 15.295981 2.858165 2.856668 11.230511 11.975284 13.249616 13.380720 9.970332 11.899175 14.066376 11.905507 9.199114 9.696811 7.694107 8.609175 8.055829 3.017662 5.496108 3.799348 3.784499 5.018177 5.002636 0.000000 6.607561 8.497582 13.021546 8.237350 5.141294 2.682312 12.808686 13.974222 3.355126 2.114327 3.320276 1.101018 4.439801 3.888914 2.162842 2.691459 5.756017 4.527384 6.939046 5.873344 6.845297 11.394916 9.172511 10.268492 11.505227 9.058604 10.441070 13.990039 0.000000 6.098814 7.397621 12.626232 7.305887 4.301143 3.006454 12.632330 13.520621 2.692051 2.121507 2.950650 1.105605 3.616378 3.184826 2.169119 3.440206 4.776280 3.877325 6.039634 5.149661 5.839495 10.878989 8.418539 9.850471 10.816476 8.528652 9.630009 13.490132 1.786020 0.000000 5.985223 8.089402 11.519284 7.689484 5.299822 4.273928 11.061548 12.587342 3.362246 2.112125 4.028317 2.743892 4.165318 4.157682 3.540550 1.102726 5.459711 4.089195 6.408934 5.329766 6.421840 10.085308 8.290078 8.846073 10.460545 7.833987 9.620382 12.531643 2.463748 3.678013 0.000000 6.772656 7.511977 11.622836 7.804147 4.021893 3.692468 11.183775 12.838979 2.791223 2.188879 2.844551 2.856848 3.872711 3.032112 2.894082 1.110835 4.888450 4.387952 6.436703 5.675027 6.063138 10.185453 8.397451 8.874789 10.628388 7.857701 9.795377 12.381092 3.091296 3.891236 1.802866 0.000000 5.195792 6.596327 9.986819 6.392574 4.423423 5.116933 9.552770 11.148856 2.641633 2.118397 3.978272 3.434672 3.058650 3.539238 4.100793 1.102005 4.142450 3.141168 5.106868 4.250546 5.022007 8.560109 6.863439 7.268922 9.017452 6.279616 8.240897 10.880722 3.686952 4.224288 1.787151 1.801381 0.000000 8.490765 7.420421 13.359223 8.686158 2.488054 2.561012 13.235510 14.572165 3.280565 3.706078 1.026092 3.384422 4.568394 2.069283 2.091343 4.112936 5.021928 5.725060 7.316980 6.978546 6.423641 11.745517 9.581540 10.543842 11.953980 9.355653 10.921166 13.776985 4.187120 3.850497 4.877172 3.503099 4.797809 0.000000 5.718004 2.902101 9.361456 4.630495 2.104991 6.341028 9.573326 10.503459 2.756326 4.176700 4.111079 5.062815 2.188563 2.705213 5.177724 4.852354 1.089984 3.451016 3.456961 3.907984 2.172677 7.664353 5.452189 6.637867 7.736772 5.401737 6.706916 9.633581 6.080539 5.071939 5.891113 5.002887 4.596845 4.525424 0.000000 2.917659 5.705673 9.413692 4.628005 4.904541 5.851084 9.379018 10.259937 2.647728 2.334102 4.801188 3.414208 2.173400 4.053635 4.712500 3.067548 3.443718 1.091021 3.454635 2.177326 3.895038 7.731088 5.481283 6.723683 7.756812 5.477012 6.706355 10.482543 3.796120 3.427387 3.383696 4.086033 2.861584 5.797044 4.349055 0.000000 5.714882 5.607046 2.936231 4.671251 8.667402 11.890692 2.621581 4.398800 7.942868 8.476420 10.013441 9.930369 6.794067 8.765996 10.685769 8.248184 6.370046 6.410682 4.997140 5.531986 5.486493 2.171627 3.439159 1.095214 3.455722 2.191943 3.939162 3.821161 10.432267 10.173975 8.797492 8.772964 7.189643 10.640246 6.973406 7.059974 0.000000 6.309233 6.355261 2.947071 4.571868 10.783418 14.127380 4.418082 2.652693 10.032342 10.668692 12.297749 11.922574 8.617615 10.945816 12.878131 10.970897 8.025276 8.003662 5.842413 6.652984 6.675568 2.175900 3.439473 3.456037 1.095033 3.943607 2.189290 3.797310 12.491809 11.768923 11.491589 11.702534 10.081412 12.994565 8.737054 8.721670 4.341681 0.000000 3.847122 3.715873 5.015758 2.760561 6.398839 9.599172 5.076176 6.194049 5.542555 6.175965 7.715045 7.585224 4.306730 6.427665 8.364706 6.210273 3.920167 3.972300 2.594176 3.145116 3.078319 3.415619 2.186297 2.178913 3.943499 1.093984 3.462335 5.812257 8.178846 7.739734 6.864518 6.806457 5.253617 8.398654 4.659158 4.754369 2.534638 5.037353 0.000000 4.668910 4.754030 5.031820 2.562200 9.047797 12.247929 6.208643 5.114282 8.249397 8.937915 10.498238 10.039428 6.815403 9.167182 11.015070 9.524396 6.245240 6.209072 3.966994 4.835889 4.875280 3.421936 2.168026 3.937610 2.189497 3.449968 1.093244 5.806347 10.668930 9.725741 10.079695 10.301947 8.797755 11.220345 7.015192 6.973646 5.031821 2.553886 4.347141 0.000000 8.598096 6.862182 2.473636 6.676117 10.807689 14.644788 2.986449 3.765871 10.632074 11.420108 12.555251 12.835012 9.433066 11.218202 13.430569 11.294162 8.621044 9.282636 7.360707 8.300314 7.568757 3.158741 5.372309 3.541449 4.113793 4.706343 5.146505 1.098459 13.469863 13.000350 11.967533 11.693224 10.268835 13.033417 8.975040 10.095266 3.393333 4.383895 5.348076 6.034216 0.000000 9.641619 8.469258 2.441160 7.903704 12.544631 16.267881 3.063362 3.058885 12.228746 12.936211 14.234197 14.358469 10.989997 12.900151 15.045827 12.798952 10.247504 10.694165 8.748703 9.616306 9.127452 3.942433 6.535315 4.725467 4.714006 6.014856 6.001633 1.098929 14.938920 14.498839 13.394743 13.262207 11.753344 14.755577 10.675542 11.445994 4.608286 4.589683 6.781381 6.780225 1.824617 0.000000 8.761747 7.142957 2.472757 6.646301 11.588867 15.459188 3.766366 2.985930 11.352488 12.167181 13.385761 13.528179 10.041598 12.001504 14.217840 12.228142 9.189221 9.786481 7.618187 8.635865 7.965611 3.156478 5.371078 4.129617 3.517103 5.164011 4.684611 1.098468 14.184632 13.553078 12.888481 12.726730 11.243505 13.908135 9.610654 10.622777 4.409282 3.352688 6.048213 5.335350 1.831915 1.824383 0.000000 C17H15Cl2N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.1699999999998 AuxInfo=1/0/N:16,28,26,27,24,25,17,18,12,13,23,22,21,20,15,19,14,2,1,11,10,9,6,5,7,8,4,3/E:(3,4)(5,6)(7,8)(13,14)(18,19)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.1,24.1,25.1,26.1/rA:43ClClSOO1O1O1O1NNNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;;s9;;s10;s9;s5s9s11;s6s11s12;s10;s13;s13;s4;s1s18s19;s2s17s19;s3;s4;s22;s22;s23s24;s23s25;s3;s12;s12;s16;s16;s16;s11;s17;s18;s24;s25;s26;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3316399 0.0523336 0.0508152 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= 22155 NPrTT= 111315 LenC2= 16021 LenP2D= 47874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.88D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 302 302 302 302 302 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2512.59188694071 -2511.78919544590 0.802691494808 -2513.02493752105 -1.235742075152 -2512.92071454269 0.104222978362 -2513.37111686587 -0.450402323178 -2513.42658560073 -0.055468734861 -2513.44267721687 -0.016091616144 -2513.44637236084 -0.003695143967 -2513.44743819230 -0.001065831463 -2513.44747723906 -0.000039046758 -2513.44774674593 -0.000269506868 -2513.44773470699 0.000012038939 -2513.44775412985 -0.000019422864 -2513.44775496991 -0.000000840051 -2513.44775673257 -0.000001762663 -2513.44775681588 -0.000000083310 -2513.44775681996 -0.000000004077 -2513.44775682036 -0.000000000403 -2513.44775682041 -0.000000000051 -2513.44775682039 0.000000000015 -2513.44775682 20 2.504369450056e+03 -1.187530169643e+04 3.880344176291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357856 IEndB= 357856 NGot= 939524096 MDV= 939294771 LenX= 939294771 LenY= 939182774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 7.20D+02 7.33D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 2.15D+02 3.75D+00. 129 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 9.33D-01 1.14D-01. 129 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 1.05D-03 3.04D-03. 119 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 3.24D-07 4.28D-05. 26 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 3.15D-11 7.24D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 9.63D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 664 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.041 9.301 234.287 -21.456 6.672 196.194 652.926 13.817 486.792 -83.323 16.278 421.895 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6719.500S 2017-05-31T05:36:51.000+02:00 -100.72918 -100.72781 -88.28959 -18.83434 -18.78890 -18.78601 -18.75498 -18.75491 -14.11561 -14.08813 -14.08244 -10.08037 -10.05251 -10.00936 -10.00198 -10.00132 -10.00085 -10.00032 -9.98242 -9.95976 -9.95941 -9.94792 -9.94740 -9.94521 -9.94410 -9.94402 -9.93947 -9.93614 -9.20798 -9.20662 -7.88166 -7.03417 -7.03281 -7.01994 -7.01926 -7.01862 -7.01788 -5.90140 -5.89963 -5.89885 -1.02793 -1.02014 -0.99712 -0.97020 -0.96015 -0.88872 -0.86847 -0.85488 -0.83168 -0.81664 -0.81410 -0.77364 -0.73864 -0.71842 -0.71815 -0.71284 -0.69891 -0.69530 -0.65438 -0.64596 -0.61982 -0.60340 -0.59086 -0.58512 -0.56372 -0.54718 -0.53935 -0.52688 -0.49786 -0.49303 -0.48168 -0.47677 -0.45987 -0.45819 -0.44347 -0.43514 -0.43028 -0.42771 -0.42650 -0.42232 -0.42114 -0.41548 -0.41217 -0.40908 -0.40764 -0.40248 -0.39755 -0.39618 -0.38768 -0.38328 -0.37794 -0.37234 -0.36599 -0.36167 -0.35743 -0.33804 -0.33698 -0.32283 -0.32132 -0.29422 -0.29131 -0.28716 -0.27936 -0.27694 -0.26052 -0.25264 -0.24653 -0.24427 -0.23801 -0.23530 -0.23228 -0.22969 -0.22610 -0.22473 -0.10191 -0.07972 -0.07591 -0.07236 -0.06912 -0.06624 -0.06249 -0.03064 -0.01384 -0.01036 -0.00510 0.01464 0.02073 0.03539 0.04944 0.05662 0.05880 0.06552 0.07343 0.08414 0.08470 0.08660 0.09819 0.10505 0.10645 0.12142 0.12266 0.12510 0.12845 0.13474 0.13528 0.14097 0.14588 0.15135 0.15794 0.16382 0.16869 0.17276 0.18427 0.19121 0.20211 0.20425 0.20950 0.21355 0.22350 0.22723 0.23209 0.23298 0.23900 0.24650 0.25004 0.25805 0.26449 0.26892 0.27702 0.28336 0.29038 0.29776 0.30039 0.30748 0.31078 0.31817 0.31973 0.32239 0.32965 0.33395 0.34055 0.34348 0.34600 0.35324 0.35807 0.36117 0.36756 0.37581 0.37834 0.37978 0.38663 0.38880 0.39150 0.39755 0.39998 0.40828 0.41969 0.42391 0.42784 0.43783 0.44244 0.45363 0.45798 0.46153 0.46966 0.48080 0.48962 0.49469 0.50682 0.52113 0.53475 0.54792 0.55614 0.55855 0.56858 0.57331 0.58222 0.59145 0.59742 0.60176 0.60966 0.62349 0.62924 0.63236 0.65249 0.66626 0.67327 0.68029 0.68741 0.69009 0.69865 0.70561 0.70831 0.71130 0.71856 0.73518 0.74796 0.76677 0.77225 0.77862 0.78157 0.78701 0.79093 0.80052 0.80825 0.81815 0.83702 0.84749 0.86622 0.87211 0.88621 0.88742 0.90054 0.90583 0.91254 0.91874 0.92590 0.94184 0.95347 0.95703 0.96354 0.97701 1.00439 1.01638 1.02542 1.03010 1.03845 1.04331 1.05486 1.06794 1.07523 1.08393 1.08667 1.08897 1.10185 1.15648 1.16466 1.17524 1.20442 1.22234 1.23892 1.25034 1.32807 1.34251 1.36342 1.38626 1.38854 1.44468 1.45482 1.48879 1.50958 1.62563 1.68350 1.79401 5.05998 5.09389 5.11665 5.86006 5.86577 5.88400 5.89385 5.90045 5.90728 7.37575 8.83344 8.85956 22.23009 22.26260 22.32694 22.39084 22.48857 22.51530 22.51783 22.52749 22.53033 22.54616 22.56017 22.60084 22.61120 22.67958 22.68272 22.74876 22.75495 31.41354 31.46080 31.47848 41.42241 41.44431 41.49789 41.51033 41.55054 191.62028 217.74021 217.77287 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl S O O O O O N N N C C C 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 0.002292 0.002534 0.920207 -0.268714 -0.248987 -0.195755 -0.552844 -0.551100 -0.249742 -0.085375 -0.415342 -0.483665 0.450460 0.243333 0.154281 -0.598828 -0.330752 -0.403706 0.516642 -0.270110 -0.291738 -0.115055 0.397595 -0.243048 -0.216799 -0.303331 -0.354356 -0.739993 0.264197 0.285585 0.241149 0.233359 0.252815 0.367294 0.337685 0.311764 0.287890 0.289855 0.263115 0.271462 0.265995 0.293347 0.266386 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl S O O O O O N N N C C C C C C C C C C C C C C C C C 0.002292 0.002534 0.920207 -0.268714 -0.248987 -0.195755 -0.552844 -0.551100 -0.249742 -0.085375 -0.048049 0.066117 0.450460 0.243333 0.154281 0.128495 0.006933 -0.091942 0.516642 -0.270110 -0.291738 -0.115055 0.397595 0.044842 0.073056 -0.040216 -0.082894 0.085734 0.00000 -2.08124762e+00 6.86317758e-01 2.19020497e-01 4.20040525e+02 9.30129041e+00 2.34287054e+02 -2.14561433e+01 6.67209266e+00 1.96193597e+02 -7.2146 -0.0016 -0.0014 0.0009 1.6268 2.7689 9.7594 15.8208 17.0895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4863 15.7411 17.0384 29.0920 45.7124 52.6179 65.0909 77.3275 100.7878 109.0108 115.9042 130.3076 150.3246 152.8848 160.7235 164.0600 192.4057 201.2431 204.5452 214.0895 224.9701 233.7176 242.9476 266.2071 298.7955 302.2204 335.0474 360.8254 364.6241 368.3582 381.9762 395.7851 414.2021 432.0458 450.0199 463.6230 472.7987 502.7138 510.8059 513.2401 545.3987 563.8411 571.4360 590.2633 605.2137 613.9373 626.7038 633.0546 681.6317 700.1484 710.8690 743.4232 759.7285 764.1358 782.3419 790.3194 829.7723 844.7913 856.1110 859.3161 884.2597 897.3598 905.8440 910.4220 957.9512 967.4597 974.1722 976.4636 992.3597 1005.4144 1020.3715 1041.1110 1049.3646 1057.8575 1081.2661 1109.3011 1126.1253 1159.2398 1176.3728 1188.7232 1204.9078 1220.8235 1240.7583 1265.6774 1281.5031 1283.5513 1300.4929 1309.1056 1334.6961 1353.5843 1370.5672 1390.0526 1395.1763 1403.9013 1406.9010 1420.3001 1423.9996 1434.5471 1447.4954 1463.7099 1465.1307 1479.2736 1547.1456 1586.1643 1596.3706 1606.6298 1630.3465 1660.2912 2949.5328 3017.3036 3029.6064 3065.9938 3108.5381 3113.9181 3148.7664 3152.9192 3167.9236 3179.4231 3180.0413 3183.6818 3193.0607 3200.6394 3515.1574 10.0912 5.2579 10.8339 8.8696 7.3890 4.1047 5.5464 13.1049 9.5752 5.5060 5.2273 4.4639 1.1851 3.7872 6.3422 12.4911 5.5213 2.2625 4.4005 1.7247 8.2516 4.4267 6.2748 10.3875 9.8532 9.6145 9.0998 4.0952 5.7379 6.5339 4.6176 9.4216 2.9527 7.3425 6.2591 4.8791 5.8051 3.0259 5.5341 3.9583 7.2593 8.1560 4.9264 6.7143 4.6347 6.6506 5.7053 4.3955 5.2570 5.4733 4.0680 8.2794 1.5910 10.0362 9.7112 7.5786 1.2747 1.5341 4.2294 6.2709 3.1919 3.6661 1.4209 1.3302 1.3319 1.4018 1.3563 2.2698 3.8922 1.8411 4.2703 3.4447 2.5163 2.3984 2.4414 1.2754 1.5279 1.4934 1.5816 1.7446 2.6574 2.9601 5.1243 2.6395 2.5668 1.2537 1.1398 1.3340 6.5332 6.5328 1.6907 6.0534 5.5000 4.2122 1.0531 1.0609 1.1041 1.1225 3.7794 2.3796 1.0532 1.0498 9.5607 6.3343 7.9780 8.0120 8.2430 6.7909 1.0446 1.0648 1.0246 1.0883 1.1002 1.1015 1.0887 1.0900 1.0962 1.0966 1.1068 1.1079 1.0915 1.0931 1.0770 0.0005 0.0008 0.0019 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9.3009 5.0456 1.0822 7.1992 11.9948 2.8046 15.4434 5.8283 15.4859 41.7664 0.0107 3.5501 44.8899 4.5571 16.3808 11.8998 0.4030 1.7713 27.7463 20.7410 49.7331 39.6035 8.9293 1.0690 11.9163 9.8042 7.0663 4.4734 6.4058 21.4146 108.1541 69.0825 33.8032 57.2918 6.4818 53.8300 18.2281 32.2527 34.5372 18.1743 39.4837 10.9864 2.5084 92.7966 0.6627 17.3942 1.4235 56.9134 4.4908 9.8771 49.2922 5.0388 4.2667 7.7192 5.2510 124.1867 3.0192 65.9819 132.1689 46.3932 912.1740 59.9236 19.1831 3.8145 4.1272 5.3772 255.5128 16.6843 1.4985 3.5235 25.9015 5.8360 9.1355 17.5024 15.8750 13.0798 642.1138 48.4591 12.3328 5.1011 41.5312 62.1805 98.0098 105.8111 238.6652 410.7749 49.0125 9.8784 1.1673 16.3326 2.0452 13.7693 1.2896 1.0875 7.4355 3.5128 1.7560 1.2915 5.9481 30.9677 74.6595 17 17 16 8 8 8 8 8 7 7 7 6 6 6 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 -0.13 -0.11 -0.11 0.12 -0.14 0.11 0.02 0.15 0.00 0.00 -0.17 -0.01 0.12 0.00 0.13 -0.03 0.19 -0.02 0.07 0.10 -0.01 0.07 0.25 -0.01 0.00 0.00 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