Gaussian 09 GINC-KIMIK2132 CBGUSER 000062779 EM64L-G09RevD.01 2-Jun-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 311.6577999999998 0 1 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40ClOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18944.inp" -scrdir="/scratch/" chk=000062779.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000062779 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 35 16 16 14 14 12 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 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 0 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 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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 19 6 8 14 6 7 10 12 14 33 9 11 8 24 25 13 26 12 15 14 27 28 16 17 18 29 30 31 19 32 21 34 22 35 20 36 20 37 23 38 23 39 40 1.7217 1.4574 1.4322 1.232 1.4821 1.4614 1.4509 1.4108 1.3806 1.0167 1.5487 1.5467 1.5116 1.0978 1.0943 1.5157 1.0976 1.4144 1.4098 1.5111 1.0972 1.0973 1.3907 1.3907 1.4027 1.0955 1.0952 1.0939 1.3968 1.0876 1.3949 1.0863 1.395 1.0836 1.3918 1.0878 1.3895 1.0868 1.3947 1.0861 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 12 12 14 2 2 2 4 4 9 4 4 4 8 8 24 2 2 2 7 7 13 6 6 12 4 4 4 14 14 27 6 6 16 5 5 9 8 8 8 29 29 30 3 3 5 9 9 19 11 11 21 11 11 22 12 12 20 1 1 15 18 18 19 16 16 23 17 17 23 21 21 22 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 7 10 10 14 33 33 4 9 11 9 11 11 8 24 25 24 25 25 7 13 26 13 26 26 12 15 15 14 27 28 27 28 28 16 17 17 9 18 18 29 30 31 30 31 31 5 10 10 19 32 32 21 34 34 22 35 35 20 36 36 15 20 20 19 37 37 23 38 38 23 39 39 22 40 40 106.6092 104.7446 118.323 111.4638 126.0227 116.902 116.909 106.417 108.9495 102.9616 113.8717 112.8293 111.0493 100.8443 111.2009 112.6539 110.7582 112.1301 109.0866 103.8783 109.8371 108.0616 113.6076 111.275 109.8941 121.4928 120.5092 117.5991 110.0644 109.5138 113.4912 107.2501 109.9226 106.3527 119.7055 119.6994 120.5951 123.0115 116.5111 120.4743 111.108 110.2785 111.2442 106.5221 108.8204 108.7216 122.5789 121.1595 116.0998 121.3413 120.4021 118.2192 119.7037 121.4706 118.8253 119.698 123.3549 116.9163 120.4555 120.5905 118.9037 119.9593 119.9069 120.1178 119.7791 119.2652 120.9517 119.9992 120.0043 119.9965 119.9966 120.0318 119.97 120.0073 120.0035 119.989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 D115 D116 8 8 8 6 6 6 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 14 14 33 33 12 12 33 33 2 2 4 4 11 11 2 2 4 4 9 9 4 4 4 24 24 24 25 25 25 2 2 2 7 7 7 26 26 26 6 6 15 15 6 6 12 12 4 4 27 27 28 28 6 6 17 17 6 6 16 16 5 5 9 9 9 9 32 32 11 11 34 34 11 11 35 35 12 12 36 36 1 1 15 15 16 16 38 38 17 17 39 39 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 9 11 7 13 26 2 9 11 2 9 11 8 24 25 8 24 25 14 27 28 14 27 28 9 18 9 18 3 10 3 10 12 15 12 15 12 15 16 17 16 17 16 17 2 13 26 2 13 26 2 13 26 29 30 31 29 30 31 29 30 31 5 18 5 18 19 32 19 32 3 5 3 5 3 5 21 34 21 34 22 35 22 35 20 36 20 36 1 20 1 20 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 40 -6.5423 -129.7192 112.3305 29.7254 151.5734 -88.5494 -20.0896 99.9499 -132.2832 -144.9566 -24.917 102.8499 37.0401 -80.4356 156.748 166.1369 48.6612 -74.1552 -55.9391 -173.6093 67.7231 -177.4445 64.8853 -53.7823 -29.8339 150.8047 155.0199 -24.3415 170.6117 -13.9671 -14.2424 161.1787 -177.8461 -5.2704 63.5521 -123.8722 -65.1253 107.4504 56.4625 -123.5242 170.765 -9.2217 -60.001 120.0123 -41.4982 -160.8033 74.5371 76.3017 -43.0034 -167.663 -161.5814 79.1135 -45.5461 -56.6478 61.2317 -178.0533 59.1978 177.0773 -62.2077 -175.4027 -57.5232 63.1918 -12.2054 167.1315 175.0111 -5.6519 -169.9991 7.7378 2.8588 -179.4043 -103.7181 80.7906 15.3453 -160.146 130.5667 -44.9246 -179.9964 -0.2398 -0.0098 179.7469 179.9993 2.0822 0.0127 -177.9045 -175.8483 1.5421 4.7731 -177.8366 179.4445 0.9038 1.6597 -176.881 0.0024 179.9236 -179.7607 0.1605 -0.0082 -179.5515 178.0407 -1.5026 -0.8859 178.4018 -178.3199 0.9679 179.5231 0.2476 -1.9354 178.7891 0.0019 179.8845 -179.9192 -0.0366 0.001 -179.8816 179.5445 -0.3381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 14030 LenP2D= 45158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.56D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00447 0.00523 0.00890 0.01034 0.01191 0.01334 0.01510 0.01610 0.01710 0.01878 0.02054 0.02080 0.02122 0.02158 0.02159 0.02161 0.02164 0.02171 0.02178 0.02184 0.02198 0.02215 0.02249 0.02412 0.02439 0.03137 0.03986 0.04210 0.04396 0.05717 0.05783 0.06062 0.06212 0.06738 0.06843 0.07924 0.08112 0.08607 0.09457 0.09666 0.10423 0.11115 0.12873 0.15010 0.15102 0.15877 0.15938 0.15988 0.15995 0.15998 0.16000 0.16002 0.16010 0.16024 0.16039 0.16085 0.16488 0.18773 0.20756 0.21441 0.21564 0.22019 0.22059 0.22473 0.23128 0.23754 0.24888 0.24934 0.24971 0.26349 0.27340 0.27928 0.28253 0.29897 0.30332 0.30982 0.31461 0.32955 0.33955 0.33986 0.34001 0.34208 0.34208 0.34336 0.34378 0.34579 0.35072 0.35170 0.35204 0.35258 0.35266 0.35267 0.35429 0.35663 0.35713 0.37675 0.38268 0.39841 0.41389 0.42305 0.42611 0.43185 0.43947 0.44870 0.45833 0.46132 0.46512 0.46863 0.46982 0.47134 0.47231 0.49440 0.89385 RFO step: Lambda=-7.43879210D-08. 1 2 0.00086728 0.00000047 0.00000124 0.00000121 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 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.44862 2.81207 2.81670 2.38722 2.83880 2.80145 2.78423 2.69766 2.63852 1.93676 2.91699 2.92326 2.90746 2.10905 2.08858 2.88098 2.09669 2.69256 2.67153 2.89948 2.08227 2.11440 2.68138 2.67081 2.67835 2.08647 2.08491 2.08851 2.65504 2.06386 2.66527 2.07085 2.67179 2.06810 2.66308 2.07084 2.66081 2.06644 2.67601 2.07113 2.66952 2.07089 2.07116 1.86631 1.90122 2.06402 2.02086 2.20540 2.06827 2.00481 1.81839 1.86770 1.88985 1.99521 1.95262 1.93173 1.77835 1.96636 1.92914 1.92102 1.96622 1.90154 1.77799 1.88822 1.89472 2.03388 1.91616 1.94171 2.11392 2.09097 2.07553 1.94751 1.89035 1.96796 1.85516 1.90935 1.88905 2.07787 2.12206 2.08237 2.11787 2.06963 2.09567 1.93260 1.92522 1.92598 1.89315 1.89821 1.88765 2.11733 2.15433 2.01114 2.09167 2.06941 2.12172 2.10125 2.08894 2.09294 2.09984 2.07055 2.11278 2.10983 2.08466 2.08847 2.07732 2.07644 2.12934 2.06305 2.10984 2.11010 2.09669 2.09220 2.09429 2.09901 2.08868 2.09547 2.08720 2.09705 2.09894 -0.35460 -2.47401 1.72629 0.64966 2.80228 -1.37172 -0.09474 1.93763 -2.13246 -2.45010 -0.41772 1.79538 0.48371 -1.57401 2.57721 2.86065 0.80293 -1.32904 -0.99819 -3.03429 1.15888 2.98162 0.94552 -1.14450 -0.77194 2.37510 2.47952 -0.65662 -3.08704 0.02563 -0.05186 3.06081 3.09128 -0.13094 1.08761 -2.13461 -1.13624 1.92472 1.16260 -1.93336 -3.12649 0.06073 -0.87946 2.30776 -0.67998 -2.73041 1.32567 1.40998 -0.64045 -2.86755 -2.74721 1.48555 -0.74156 -1.03954 1.05628 3.14100 0.94940 3.04522 -1.15324 -3.11926 -1.02344 1.06128 -0.12368 3.01239 3.09784 -0.04928 -3.02295 0.08927 0.03979 -3.13118 -1.90298 1.26822 0.15438 -2.95760 2.19030 -0.92168 -3.09263 0.03724 0.00439 3.13425 3.09452 -0.05316 -0.00132 3.13418 -3.12935 -0.01039 0.01762 3.13657 3.12871 0.00164 0.01740 -3.10967 -0.00476 3.13522 -3.13459 0.00538 -0.00137 3.13368 -3.13673 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0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00073 -0.00071 -0.00064 0.00037 0.00041 0.00037 0.00084 0.00081 0.00063 0.00081 0.00079 0.00061 -0.00061 -0.00058 -0.00049 -0.00056 -0.00053 -0.00044 -0.00078 -0.00070 -0.00071 -0.00074 -0.00066 -0.00067 -0.00059 -0.00070 0.00003 -0.00008 0.00046 0.00078 -0.00014 0.00018 -0.00004 -0.00003 -0.00016 -0.00016 0.00000 0.00001 -0.00095 -0.00142 -0.00070 -0.00118 -0.00087 -0.00134 0.00007 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00023 0.00020 0.00022 0.00027 0.00025 0.00027 0.00028 0.00025 0.00027 -0.00009 0.00002 -0.00010 0.00002 0.00008 0.00015 0.00009 0.00015 0.00009 -0.00023 -0.00001 -0.00034 0.00007 -0.00026 -0.00015 -0.00028 0.00031 0.00019 0.00017 0.00031 -0.00030 -0.00016 0.00001 0.00005 -0.00010 -0.00006 0.00002 -0.00012 -0.00005 -0.00018 -0.00017 -0.00010 -0.00004 0.00002 0.00014 0.00011 0.00000 -0.00003 0.00007 -0.00004 0.00003 -0.00009 -0.00010 0.00002 0.00003 0.00015 0.00001 0.00003 -0.00006 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00039 -0.00029 0.00009 -0.00005 0.00022 0.00012 0.00020 0.00004 0.00007 -0.00001 -0.00026 0.00012 -0.00009 -0.00006 0.00001 -0.00001 -0.00003 -0.00006 0.00003 -0.00013 -0.00001 -0.00007 -0.00011 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00007 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00009 -0.00026 0.00007 -0.00029 -0.00017 0.00008 0.00001 0.00023 0.00000 -0.00003 -0.00007 -0.00008 -0.00004 0.00018 -0.00012 0.00003 -0.00002 -0.00008 0.00001 0.00003 -0.00003 -0.00013 -0.00004 0.00011 0.00005 0.00004 -0.00011 0.00007 -0.00034 -0.00012 0.00000 0.00013 0.00037 -0.00003 0.00001 -0.00003 0.00003 -0.00009 0.00006 0.00002 -0.00007 0.00005 0.00006 -0.00008 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00015 0.00011 0.00004 -0.00001 0.00010 -0.00009 -0.00001 0.00011 -0.00009 -0.00004 -0.00002 0.00007 -0.00003 -0.00014 0.00017 -0.00006 0.00005 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00024 -0.00028 -0.00022 0.00003 -0.00001 -0.00005 0.00040 0.00051 0.00034 0.00106 0.00117 0.00100 -0.00035 -0.00037 -0.00033 -0.00081 -0.00083 -0.00078 -0.00111 -0.00099 -0.00087 -0.00043 -0.00032 -0.00020 -0.00089 -0.00100 0.00006 -0.00005 0.00065 0.00117 -0.00026 0.00025 -0.00003 -0.00005 -0.00028 -0.00030 -0.00008 -0.00011 -0.00119 -0.00147 -0.00096 -0.00124 -0.00115 -0.00143 0.00012 0.00016 0.00003 0.00007 0.00010 -0.00003 0.00002 0.00005 -0.00008 0.00049 0.00037 0.00049 0.00049 0.00036 0.00048 0.00065 0.00053 0.00064 -0.00015 -0.00004 -0.00012 0.00000 0.00007 0.00008 0.00004 0.00006 0.00016 -0.00037 -0.00009 -0.00062 0.00013 -0.00040 -0.00003 -0.00010 0.00024 0.00017 -0.00001 0.00002 -0.00029 -0.00026 0.00008 0.00014 -0.00003 0.00002 0.00002 -0.00005 0.00000 -0.00007 -0.00006 0.00002 0.00000 0.00009 0.00017 0.00022 0.00014 0.00019 0.00002 -0.00008 -0.00004 -0.00013 -0.00005 0.00004 0.00002 0.00012 -0.00006 -0.00006 -0.00015 -0.00015 0.00001 0.00001 -0.00004 -0.00004 3.44902 2.81178 2.81679 2.38717 2.83902 2.80157 2.78443 2.69770 2.63859 1.93675 2.91672 2.92338 2.90738 2.10899 2.08859 2.88096 2.09666 2.69250 2.67156 2.89935 2.08226 2.11433 2.68128 2.67084 2.67838 2.08650 2.08491 2.08848 2.65497 2.06386 2.66531 2.07085 2.67178 2.06809 2.66310 2.07083 2.66078 2.06642 2.67598 2.07113 2.66956 2.07089 2.07116 1.86622 1.90096 2.06410 2.02056 2.20523 2.06834 2.00482 1.81862 1.86770 1.88982 1.99513 1.95254 1.93169 1.77853 1.96624 1.92918 1.92100 1.96614 1.90155 1.77803 1.88819 1.89458 2.03384 1.91626 1.94176 2.11396 2.09087 2.07559 1.94717 1.89022 1.96796 1.85529 1.90972 1.88902 2.07787 2.12204 2.08240 2.11778 2.06970 2.09570 1.93253 1.92527 1.92604 1.89307 1.89822 1.88769 2.11734 2.15435 2.01112 2.09152 2.06952 2.12176 2.10124 2.08904 2.09285 2.09983 2.07065 2.11269 2.10979 2.08464 2.08854 2.07729 2.07630 2.12951 2.06298 2.10990 2.11011 2.09671 2.09220 2.09427 2.09901 2.08871 2.09545 2.08718 2.09703 2.09898 -0.35484 -2.47429 1.72607 0.64970 2.80227 -1.37176 -0.09434 1.93814 -2.13212 -2.44903 -0.41655 1.79637 0.48337 -1.57438 2.57688 2.85984 0.80210 -1.32982 -0.99929 -3.03528 1.15800 2.98119 0.94520 -1.14470 -0.77283 2.37410 2.47959 -0.65667 -3.08639 0.02680 -0.05212 3.06107 3.09125 -0.13100 1.08733 -2.13492 -1.13633 1.92461 1.16142 -1.93482 -3.12746 0.05949 -0.88061 2.30633 -0.67986 -2.73025 1.32570 1.41005 -0.64034 -2.86758 -2.74720 1.48560 -0.74163 -1.03905 1.05665 3.14149 0.94989 3.04559 -1.15276 -3.11861 -1.02292 1.06192 -0.12383 3.01235 3.09772 -0.04928 -3.02288 0.08935 0.03983 -3.13112 -1.90282 1.26785 0.15429 -2.95822 2.19043 -0.92208 -3.09266 0.03714 0.00462 3.13443 3.09451 -0.05314 -0.00161 3.13392 -3.12927 -0.01026 0.01759 3.13660 3.12873 0.00159 0.01741 -3.10974 -0.00482 3.13525 -3.13460 0.00547 -0.00120 3.13390 -3.13659 -0.00149 0.02347 -3.13939 -3.09549 0.02484 3.12263 0.00231 -0.03340 3.12947 0.00197 -3.13755 -3.13810 0.00558 0.00104 3.14055 -3.13404 0.00547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.004660 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373471e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 19 6 8 14 6 7 10 12 14 33 9 11 8 24 25 13 26 12 15 14 27 28 16 17 18 29 30 31 19 32 21 34 22 35 20 36 20 37 23 38 23 39 40 1.8249 1.4881 1.4905 1.2633 1.5022 1.4825 1.4734 1.4275 1.3962 1.0249 1.5436 1.5469 1.5386 1.1161 1.1052 1.5245 1.1095 1.4248 1.4137 1.5343 1.1019 1.1189 1.4189 1.4133 1.4173 1.1041 1.1033 1.1052 1.405 1.0921 1.4104 1.0958 1.4138 1.0944 1.4092 1.0958 1.408 1.0935 1.4161 1.096 1.4126 1.0959 1.096 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 6 6 7 12 12 14 2 2 2 4 4 9 4 4 4 8 8 24 2 2 2 7 7 13 6 6 12 4 4 4 14 14 27 6 6 16 5 5 9 8 8 8 29 29 30 3 3 5 9 9 19 11 11 21 11 11 22 12 12 20 1 1 15 18 18 19 16 16 23 17 17 23 21 21 22 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 8 7 10 10 14 33 33 4 9 11 9 11 11 8 24 25 24 25 25 7 13 26 13 26 26 12 15 15 14 27 28 27 28 28 16 17 17 9 18 18 29 30 31 30 31 31 5 10 10 19 32 32 21 34 34 22 35 35 20 36 36 15 20 20 19 37 37 23 38 38 23 39 39 22 40 40 106.9315 108.9322 118.2597 115.7866 126.3603 118.503 114.8669 104.186 107.0111 108.2803 114.3168 111.8769 110.6799 101.8921 112.6643 110.5318 110.0662 112.6562 108.95 101.8716 108.1873 108.5592 116.5329 109.7877 111.2517 121.1189 119.804 118.919 111.5842 108.3091 112.756 106.2928 109.3974 108.2344 119.0529 121.5852 119.3109 121.3448 118.5813 120.0731 110.7298 110.307 110.3503 108.4697 108.7595 108.1545 121.3142 123.4341 115.2296 119.8438 118.5686 121.5654 120.393 119.6872 119.9164 120.3121 118.6337 121.0533 120.8845 119.4425 119.6603 119.0219 118.971 122.002 118.2039 120.8852 120.8996 120.1314 119.8745 119.9941 120.2644 119.6727 120.0618 119.5877 120.152 120.2602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 D114 D115 8 8 8 6 6 6 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 14 14 33 33 12 12 33 33 2 2 4 4 11 11 2 2 4 4 9 9 4 4 4 24 24 24 25 25 25 2 2 2 7 7 7 26 26 26 6 6 15 15 6 6 12 12 4 4 27 27 28 28 6 6 17 17 6 6 16 16 5 5 9 9 9 9 32 32 11 11 34 34 11 11 35 35 12 12 36 36 1 1 15 15 16 16 38 38 17 17 39 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 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 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 4 9 11 7 13 26 2 9 11 2 9 11 8 24 25 8 24 25 14 27 28 14 27 28 9 18 9 18 3 10 3 10 12 15 12 15 12 15 16 17 16 17 16 17 2 13 26 2 13 26 2 13 26 29 30 31 29 30 31 29 30 31 5 18 5 18 19 32 19 32 3 5 3 5 3 5 21 34 21 34 22 35 22 35 20 36 20 36 1 20 1 20 23 38 23 38 23 39 23 39 19 37 19 37 18 37 18 37 22 40 22 40 21 40 21 -20.3172 -141.7504 98.9093 37.223 160.5586 -78.5935 -5.4284 111.0181 -122.1808 -140.3801 -23.9337 102.8674 27.7147 -90.184 147.6632 163.9031 46.0044 -76.1484 -57.1919 -173.8519 66.3987 170.8343 54.1743 -65.5751 -44.229 136.083 142.0662 -37.6217 -176.8744 1.4684 -2.9712 175.3716 177.1171 -7.5025 62.3153 -122.3043 -65.102 110.2783 66.6122 -110.7731 -179.1349 3.4798 -50.3895 132.2252 -38.96 -156.4409 75.9555 80.7859 -36.695 -164.2986 -157.4036 85.1155 -42.4881 -59.5612 60.5203 179.9663 54.3967 174.4783 -66.0758 -178.7205 -58.6389 60.807 -7.0863 172.597 177.4933 -2.8234 -173.2021 5.1145 2.2799 -179.4035 -109.033 72.6636 8.8455 -169.4579 125.4949 -52.8085 -177.1944 2.1337 0.2513 179.5794 177.3029 -3.0458 -0.0759 179.5754 -179.2985 -0.5956 1.0095 179.7124 179.2619 0.0937 0.9971 -178.1711 -0.2725 179.6349 -179.599 0.3084 -0.0785 179.5467 -179.7213 -0.0961 1.3437 -179.8695 -177.3564 1.4304 178.9167 0.13 -1.9147 179.2986 0.116 -179.7649 -179.7913 0.3279 0.0589 179.9396 -179.5648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.6577999999998 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40ClOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.153962 0.000000 8.044952 5.328832 0.000000 6.316409 2.354021 3.263940 0.000000 5.920711 4.426766 2.292495 3.114169 0.000000 5.262060 1.457380 3.955649 1.482074 3.007009 0.000000 6.425679 2.318407 4.555823 1.461408 4.405369 2.331256 0.000000 6.233949 1.432249 5.523090 2.291729 5.127736 2.317021 1.511639 0.000000 4.025663 2.447079 4.232903 2.540208 2.483027 1.548672 3.293743 3.494843 0.000000 6.567249 3.630097 2.393278 1.450895 2.454548 2.518344 2.406769 3.619860 2.860107 0.000000 6.070506 2.351045 4.040936 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74381 1.22405 0.97435 1.00980 1.08772 0.92216 1.79130 1.80111 1.79663 0.22781 0.22712 0.22778 0.78267 0.90634 0.84611 0.69918 0.90408 0.83132 1.13234 0.85929 0.94080 0.93376 1.31811 0.95128 1.16633 0.43325 0.16099 0.37550 1.13246 0.85921 0.97189 0.84637 1.04047 1.27596 1.08359 0.26898 0.38721 0.33586 1.15934 0.83071 0.82633 0.79311 1.23744 0.91085 0.89064 0.36474 0.07377 0.03881 1.15910 0.83106 0.82389 0.73558 1.06963 0.99484 1.07730 0.23113 0.17834 0.29979 1.17447 0.81356 0.73553 0.65347 0.90025 0.80022 0.79863 0.10581 -0.00210 0.01605 1.17426 0.81407 0.73662 0.61754 0.94464 0.79947 0.92677 0.22599 0.06793 0.13370 1.17436 0.81402 0.74736 0.51579 0.94042 0.81675 0.82552 0.12209 0.00901 0.05601 1.17432 0.81377 0.74851 0.40264 0.89138 0.88352 0.83443 -0.09616 -0.14334 0.12156 1.17421 0.81411 0.73566 0.64435 0.95539 0.86524 0.87246 0.24094 0.09447 0.13045 1.17436 0.81377 0.75662 0.36865 0.88477 0.81325 0.91121 -0.12375 0.10559 -0.19323 1.17430 0.81383 0.75837 0.35263 0.86009 0.91421 0.82869 -0.05417 -0.09466 0.12276 1.17419 0.81428 0.72750 0.68074 0.91574 0.88832 0.93391 0.19830 0.15926 0.22827 1.17446 0.81394 0.79140 0.24494 0.81969 0.91179 0.78022 0.07450 0.19826 0.15025 1.17433 0.81393 0.74818 0.56578 0.88103 0.92840 0.82605 -0.01479 0.22732 0.21712 1.17433 0.81396 0.75234 0.53801 0.91892 0.80347 0.91983 0.19904 0.18469 0.08569 1.17432 0.81392 0.75320 0.55063 0.89545 0.79502 0.95449 0.07965 0.17909 0.20617 1.17430 0.81402 0.74784 0.55464 0.88827 0.91629 0.84356 0.09877 0.17431 0.21940 1.17432 0.81395 0.74644 0.62998 0.85043 0.92739 0.83526 0.01832 0.04524 0.15318 1.17434 0.81403 0.75274 0.52314 0.92033 0.89739 0.81894 0.14675 0.02061 0.13493 1.17437 0.81409 0.75482 0.51161 0.89424 0.80027 0.93390 0.00184 0.18758 0.16260 1.17437 0.81408 0.75442 0.51848 0.91242 0.79918 0.91645 0.17475 0.20376 -0.01481 1.17438 0.81412 0.75556 0.52404 0.90249 0.80288 0.91950 0.09959 0.21860 0.04163 0.51881 0.27981 0.51795 0.23468 0.52164 0.24830 0.51326 0.22028 0.51738 0.25123 0.51226 0.26646 0.51257 0.24679 0.51266 0.27159 0.51007 0.18719 0.49317 0.18284 0.51955 0.22555 0.51683 0.19710 0.51741 0.24101 0.51576 0.22700 0.52086 0.25026 0.52100 0.24327 0.52095 0.24786 1.6473 -0.7542 -0.5922 1.9061 -146.2813 -125.7129 -143.4319 7.7914 -10.1599 7.7326 -7.8060 12.7625 -4.9565 7.7914 -10.1599 7.7326 -126.8659 13.9228 -1.8285 -11.9394 31.9635 -4.1309 -20.3265 -8.3844 -23.3456 -27.0938 -4485.6901 -2317.4842 -2179.3831 30.4414 -233.3654 122.5078 -29.3188 -267.6329 105.8892 -1107.9321 -1174.3231 -790.4032 52.8502 -88.8746 24.8963 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 0 311.6577999999998 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40ClOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171949 0.000000 8.203244 5.517133 0.000000 6.394298 2.359400 3.408290 0.000000 6.054126 4.414650 2.319216 3.094814 0.000000 5.340129 1.488082 4.124937 1.502230 2.971099 0.000000 6.723046 2.352108 4.679114 1.482465 4.509040 2.428887 0.000000 6.446195 1.490533 5.709458 2.346255 5.181648 2.393322 1.538564 0.000000 4.114200 2.437440 4.351671 2.559125 2.486805 1.543602 3.495469 3.626651 0.000000 6.640994 3.636837 2.466968 1.473353 2.475886 2.554082 2.503760 3.717586 2.892324 0.000000 6.185040 2.459966 4.217855 2.526152 3.220384 1.546921 3.566922 3.261139 2.542082 3.504570 0.000000 4.627375 3.788525 3.656373 3.195630 1.427541 2.585778 4.406092 4.840800 1.424843 2.906558 3.175504 0.000000 6.600227 2.442225 7.135110 3.737423 6.515114 3.711044 2.605196 1.524546 4.664104 4.967201 4.637522 5.983096 0.000000 6.976768 4.452462 1.263263 2.487609 1.396245 3.049248 3.843773 4.813888 3.124622 1.534341 3.431499 2.520070 6.196314 0.000000 2.791450 2.694341 5.727030 3.658035 3.763068 2.559406 4.190652 4.027935 1.413713 4.080187 3.553642 2.444770 4.655123 4.481852 0.000000 5.853023 3.073831 5.332958 3.841348 3.955137 2.556981 4.770835 4.168759 3.012384 4.761888 1.418927 3.623597 5.316719 4.540508 3.623441 0.000000 7.567561 3.498133 3.822753 2.854351 3.620831 2.584706 3.899080 3.801818 3.727458 3.703728 1.413333 4.077346 5.268852 3.442435 4.887642 2.444251 0.000000 4.099525 4.891196 4.675261 4.554588 2.445929 3.881594 5.657589 6.054447 2.462295 4.125871 4.428683 1.417320 7.044421 3.665264 2.819377 4.566134 5.391197 0.000000 1.824933 4.096404 6.397687 4.870020 4.229336 3.849147 5.475400 5.417510 2.439146 4.996929 4.694068 2.802476 5.954725 5.185427 1.404986 4.560235 6.010889 2.417460 0.000000 2.793240 5.031669 5.986796 5.264925 3.746875 4.393063 6.128342 6.312979 2.854873 5.050783 5.072270 2.458715 7.050772 4.887786 2.460351 4.976820 6.243745 1.409242 1.408040 0.000000 7.011780 4.352459 5.989852 4.980171 4.860846 3.861447 5.927575 5.274685 4.365020 5.864844 2.455110 4.761547 6.412497 5.429388 4.980536 1.410400 2.824433 5.611899 5.793952 6.083027 0.000000 8.497035 4.664597 4.694431 4.267228 4.591838 3.881536 5.254376 4.993142 4.886982 5.044649 2.452252 5.115141 6.376696 4.550486 5.965169 2.821599 1.413849 6.301046 6.994203 7.156886 2.444649 0.000000 8.260652 5.016274 5.718796 5.155839 5.137135 4.384968 6.134047 5.627048 5.149734 5.986560 2.839133 5.407862 6.884664 5.437281 6.009120 2.449426 2.451073 6.401796 6.907628 7.092690 1.416083 1.412649 0.000000 6.327553 2.775150 5.138796 2.172181 4.799519 2.974689 1.116062 2.188856 3.612995 2.728135 4.354263 4.508730 2.727544 4.211511 4.061323 5.456850 4.868118 5.587183 5.217651 5.910667 6.719491 6.253779 7.063928 0.000000 7.821375 3.327483 4.794875 2.137415 5.127860 3.336689 1.105229 2.213313 4.494591 2.911888 4.223391 5.264711 3.108310 4.213490 5.281175 5.515533 4.207208 6.557362 6.552943 7.135519 6.535763 5.479731 6.525436 1.807836 0.000000 7.279773 2.122607 5.788129 2.717754 5.495244 2.779495 2.180370 1.109519 4.227457 4.159120 3.119010 5.349516 2.186665 5.059910 4.785600 4.028916 3.330143 6.644809 6.190228 7.017671 4.900060 4.347183 5.039352 3.093994 2.456618 0.000000 7.646481 4.391198 2.544721 2.098793 3.359667 3.464442 2.704583 4.122223 3.978403 1.101889 4.309591 3.973050 5.302111 2.125321 5.122571 5.653242 4.222482 5.141388 6.047892 6.090866 6.668853 5.509622 6.612629 2.928103 2.687595 4.465963 0.000000 5.991713 3.834403 3.207414 2.167490 2.711648 2.927973 2.866229 4.064817 2.766021 1.118892 4.142902 2.741383 5.091357 2.178637 3.697280 5.241081 4.615286 3.702190 4.431418 4.470694 6.463201 5.968212 6.776286 2.646798 3.446264 4.739640 1.799344 0.000000 5.965626 2.693913 7.320659 3.963547 6.528198 3.915487 2.842519 2.175992 4.534568 4.983256 5.090669 5.841213 1.104115 6.288493 4.302139 5.731461 5.885625 6.752679 5.474627 6.616519 6.951050 7.082434 7.554270 2.522494 3.499177 3.105099 5.370731 4.860763 0.000000 6.613415 2.695058 7.845174 4.467023 7.058119 4.124556 3.540265 2.170015 5.047220 5.790746 4.812057 6.434457 1.103286 6.887542 4.876604 5.224890 5.516663 7.441003 6.145456 7.333870 6.211278 6.462515 6.774316 3.754386 4.069522 2.522006 6.221223 5.941253 1.791128 0.000000 7.642570 3.413227 7.547981 4.256808 7.227480 4.530708 2.924353 2.172001 5.588596 5.419901 5.396756 6.837599 1.105193 6.725937 5.686908 6.191464 5.806633 7.954234 6.984753 8.036767 7.207545 6.883782 7.520437 3.056286 3.038915 2.537462 5.541888 5.610758 1.795936 1.788447 0.000000 2.938420 2.241652 6.421055 3.840367 4.641867 2.731701 4.025425 3.539356 2.160572 4.554729 3.752471 3.429064 3.884011 5.184559 1.092148 3.779276 5.099833 3.911423 2.184779 3.453543 5.129487 6.169583 6.187414 3.881936 5.124991 4.341603 5.514420 4.235095 3.506510 3.971515 4.960056 0.000000 6.598813 5.301085 2.488810 4.034457 1.024889 3.846445 5.481296 6.109136 3.329393 3.394185 3.783883 2.117697 7.473836 2.050220 4.518601 4.319751 4.025635 2.704964 4.797010 4.084854 4.989781 4.735281 5.177910 5.814862 6.044347 6.332707 4.155713 3.658364 7.520544 7.967889 8.191055 5.449298 0.000000 4.882066 2.990506 5.938800 4.208635 4.227281 2.742569 5.015846 4.325379 2.763216 5.090852 2.180468 3.521571 5.263127 4.991522 2.952069 1.095848 3.436992 4.227876 3.767495 4.340138 2.175266 3.917428 3.441771 5.516944 5.903411 4.410680 6.074459 5.350404 5.511782 5.091000 6.249496 3.055612 4.642286 0.000000 8.026238 3.717351 3.256022 2.427341 3.634852 2.771762 3.415539 3.670789 4.004714 3.143297 2.162780 4.291958 5.172922 3.035832 5.257125 3.429272 1.094390 5.676470 6.417624 6.619051 3.918695 2.189285 3.448683 4.419334 3.495586 3.213671 3.419534 4.183248 5.785561 5.609059 5.553510 5.476948 4.126330 4.331486 0.000000 4.963948 5.887212 4.666594 5.271204 2.655863 4.757677 6.461854 6.985354 3.451561 4.615735 5.162979 2.176368 8.041369 3.877478 3.914930 5.315788 5.949091 1.095843 3.414070 2.171465 6.210052 6.759010 6.880085 6.405777 7.277650 7.525707 5.531041 4.223386 7.763945 8.477798 8.911829 5.007004 2.550478 5.084625 6.185308 0.000000 2.928476 6.085157 6.835377 6.338531 4.627130 5.485591 7.183920 7.374692 3.948323 6.038300 6.115642 3.452945 8.044475 5.804024 3.449999 5.919481 7.273423 2.182615 2.181682 1.093512 6.936818 8.122881 7.979497 6.904706 8.187958 8.097026 7.046447 5.394559 7.547859 8.300009 9.037044 4.357341 4.816292 5.232225 7.667085 2.512998 0.000000 7.090369 5.080151 6.960091 5.961791 5.657883 4.730854 6.865486 6.104641 5.033208 6.834223 3.446561 5.413850 7.109448 6.373398 5.424712 2.174937 3.920417 6.060352 6.069910 6.365149 1.095994 3.438847 2.181338 7.598228 7.529188 5.769423 7.687637 7.348274 7.606536 6.780667 7.953594 5.539440 5.708233 2.502859 5.014657 6.640648 7.109507 0.000000 9.549100 5.552007 4.873857 4.878611 5.235815 4.758475 5.809657 5.670478 5.820711 5.544966 3.441785 5.954084 7.055410 4.995489 6.968367 3.917433 2.175760 7.157910 8.005069 8.106325 3.439724 1.095867 2.178868 6.854482 5.842525 4.922964 5.826476 6.557106 7.821398 7.190553 7.430225 7.181314 5.300231 5.013271 2.520921 7.526289 9.066705 4.347314 0.000000 9.171883 6.071113 6.539507 6.220449 6.072702 5.480881 7.180326 6.640917 6.210681 7.017222 3.935146 6.398991 7.856083 6.382482 7.034588 3.442633 3.445090 7.316743 7.870033 8.006129 2.183050 2.181116 1.096013 8.133835 7.513407 5.980339 7.599097 7.831099 8.568306 7.680777 8.454169 7.207095 5.994527 4.347027 4.357935 7.721216 8.838295 2.514510 2.513924 0.000000 0.2953910 0.1924545 0.1827010 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13967 LenP2D= 44780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.36971583082 -1414.37098074306 -0.001264912238 -1414.60487039039 -0.233889647335 -1413.95880053990 0.646069850494 -1414.71582866574 -0.757028125839 -1414.76704988823 -0.051221222496 -1414.76866574223 -0.001615854002 -1414.76871045295 -0.000044710720 -1414.76875768451 -0.000047231558 -1414.76876125723 -0.000003572718 -1414.76875142263 0.000009834596 -1414.76875204418 -0.000000621544 -1414.76875174003 0.000000304144 -1414.76875239411 -0.000000654074 -1414.76875242582 -0.000000031717 -1414.76875242728 -0.000000001459 -1414.76875242766 -0.000000000379 -1414.76875242768 -0.000000000014 -1414.76875242775 -0.000000000070 -1414.76875243 19 1.410232447502e+03 -7.560905168219e+03 2.614361749602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.48079694e-01 -2.96741237e-01 -2.32997447e-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 17 8 8 7 7 6 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 1 1 0.035166667 -0.015999012 0.024703713 0.020748216 0.004792190 0.010076813 -0.034179789 0.024746096 -0.022341390 -0.003631756 -0.010228615 -0.001656548 0.002281027 -0.000291073 0.006973956 -0.001604568 0.023180211 0.016106976 -0.010219086 -0.007903090 -0.001800438 -0.002882353 -0.032550910 -0.004721510 -0.000747500 -0.005302192 0.005532808 -0.003184818 0.006040594 -0.000908658 0.014636306 -0.002465799 -0.027581085 -0.002467299 0.005152792 -0.005349966 0.002964349 -0.001426171 0.007700209 0.019861232 -0.011914236 0.000793143 -0.004994576 -0.006730481 0.002038231 0.007965106 0.001963746 0.012577415 -0.013866141 0.002623388 -0.006536855 0.004358426 0.000950717 -0.002132060 -0.026296846 0.006121555 -0.017262665 0.008795307 0.014339348 -0.000119240 0.003186540 0.000549215 0.009935250 -0.009145266 0.002881415 -0.000236567 -0.011022449 0.007554535 0.005825130 0.011808906 -0.004139883 -0.002664714 -0.004333419 -0.000587332 -0.005046059 -0.008894739 -0.001387099 -0.002977218 -0.004898270 -0.000506056 -0.000802074 0.014580612 -0.001403686 0.000865120 0.005935605 0.001381841 -0.002983922 -0.002484099 -0.002918197 0.005218490 -0.002902787 -0.004945802 -0.003496044 -0.005320967 -0.004188533 0.000592891 -0.006060176 0.006077191 0.000741437 0.006087401 -0.002924791 0.000030361 0.005721816 -0.004036571 -0.006749730 -0.000864436 0.004542077 -0.003429143 0.004828939 0.002306406 0.002068264 0.001081555 0.001077979 0.006515118 -0.005268707 0.001987943 -0.003264428 -0.004737963 0.003580288 0.003764987 0.035166667 0.010145838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1414.79315258322 -1414.79317524957 -0.000022666353 -1414.79317494799 0.000000301588 -1414.79317546606 -0.000000518070 -1414.79317548346 -0.000000017405 -1414.79317549154 -0.000000008074 -1414.79317549291 -0.000000001371 -1414.79317549302 -0.000000000113 -1414.79317549291 0.000000000111 -1414.79317549 9 1.408784210996e+03 -7.493693749752e+03 2.581700705453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706741 -18.775770 -18.746245 -14.047761 -14.013071 -10.014667 -10.006737 -9.974491 -9.972214 -9.963625 -9.944755 -9.938765 -9.938575 -9.933160 -9.932231 -9.925249 -9.912212 -9.905109 -9.904651 -9.903205 -9.903158 -9.898752 -9.898675 -9.185744 -7.011505 -6.997797 -6.997422 -0.965891 -0.959518 -0.876318 -0.842528 -0.815262 -0.778282 -0.766202 -0.737895 -0.701139 -0.692085 -0.676181 -0.671852 -0.670169 -0.629447 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0.355837 0.361369 0.364665 0.369036 0.370585 0.373915 0.381959 0.388954 0.397319 0.399378 0.405269 0.408120 0.418223 0.420099 0.425030 0.436861 0.442069 0.446338 0.454315 0.465511 0.471789 0.478242 0.495971 0.498068 0.503868 0.514315 0.521660 0.535804 0.546725 0.549424 0.568645 0.582227 0.590306 0.614550 0.616048 0.617890 0.621238 0.627212 0.636539 0.656427 0.662209 0.672373 0.693232 0.695839 0.698601 0.724520 0.739859 0.758278 0.774970 0.805706 0.810155 0.818065 0.822923 0.830919 0.844995 0.873535 0.888936 0.895074 0.904077 0.908966 0.917829 0.926241 0.936077 0.941682 0.957089 0.974427 0.977760 0.991191 1.009610 1.019174 1.052094 1.053736 1.055453 1.066374 1.078674 1.084535 1.103537 1.103779 1.122597 1.135920 1.149177 1.160727 1.164522 1.175648 1.205438 1.228748 1.265361 1.295345 1.316751 1.346588 1.361809 1.377913 1.422549 1.458772 1.502149 1.543456 1.637213 1.694232 1.849189 5.872923 5.904858 5.908245 8.817708 22.275201 22.388790 22.438495 22.499263 22.527338 22.564045 22.568088 22.571681 22.584086 22.623268 22.633524 22.660792 22.676041 22.686125 22.696728 22.711462 22.772446 22.788167 31.509736 31.575148 41.553125 41.594815 217.721164 137.016883 29.116362 29.117337 22.044052 22.047251 15.957083 15.959223 15.956036 15.954806 15.959273 15.956379 15.957178 15.952800 15.954534 15.954345 15.953073 15.953780 15.955931 15.955770 15.953947 15.955981 15.953970 15.956011 21.398126 20.479101 20.497521 20.497615 2.224951 2.435300 2.062630 2.019847 1.938492 1.617835 2.175777 1.586522 1.671401 1.783907 1.852989 1.609095 1.641552 1.599370 1.648238 1.623286 1.501626 1.580710 1.508731 1.606933 1.500038 1.383266 1.118825 1.374518 1.322337 1.353414 1.357094 1.632557 1.467382 1.385368 1.308703 1.335385 1.373608 1.313643 1.405312 1.324427 1.262253 1.651927 1.545627 1.457331 1.310819 1.744573 1.570039 1.411625 1.422642 1.127777 1.490535 1.628774 1.414065 2.026710 2.387545 1.987921 1.224697 1.731686 1.197087 2.192904 1.793591 1.897318 1.855223 1.747010 1.486337 1.541591 1.491053 1.982616 2.634610 1.826401 1.501826 1.850968 1.756039 1.278098 1.407270 1.506320 1.484605 1.227549 1.247090 1.554839 1.259062 1.454285 1.358013 1.490698 1.387195 1.277145 1.367287 1.583372 1.302591 1.303511 1.433733 1.415434 1.387424 1.659766 1.314376 1.451779 1.743116 1.525700 1.689431 1.262532 1.320914 1.561014 1.503212 1.536188 1.591951 1.481915 1.393968 1.604887 1.527256 1.448506 1.506750 1.777546 1.558294 1.589099 1.579091 1.677534 1.510190 1.968524 1.579005 1.550861 1.934958 1.709884 1.919617 1.912611 1.871149 1.972929 1.720776 2.173188 1.964157 2.240675 1.960853 2.039637 2.125065 1.969419 1.783660 1.793884 1.808775 2.312131 2.133560 2.122573 2.024716 2.043231 2.165607 2.039745 2.219273 2.186585 1.947139 2.760573 2.343826 2.142957 2.108991 2.130990 1.924674 1.996355 1.983413 2.855622 2.138241 2.297826 2.341794 2.593508 2.836690 2.680683 2.617746 2.158977 2.402613 2.674846 2.746569 2.200559 2.746564 2.542271 2.490200 2.719396 2.659378 2.598734 2.780342 2.640283 2.504509 2.765632 2.782960 2.864570 2.653938 2.735731 2.769376 2.766264 2.717303 2.921903 2.858343 2.846877 2.892716 2.968636 2.932843 3.026941 2.882563 2.966396 3.009835 2.847043 2.942895 2.686421 2.733863 2.834765 2.743840 2.878376 2.844684 2.650505 2.948603 2.641604 2.854580 2.603768 3.426734 2.859308 2.899250 2.885251 3.066026 3.229037 2.914910 3.112460 2.937106 3.674212 3.215244 4.300203 5.155103 5.450641 16.518879 16.518686 16.576295 34.867287 57.409172 57.404819 57.405624 57.414550 57.408078 57.405775 57.405681 57.400240 57.394380 57.395830 57.378378 57.402731 57.403406 57.398381 57.399135 57.397302 57.385660 57.383819 80.073303 80.072016 105.843975 105.841316 561.937393 1.408784210996D+03 PT5858.600S Sat Jun 3 00:06:10 2017 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 Cl O O N N C 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 H H -0.003350 -0.271636 -0.201999 -0.125746 -0.400666 0.004113 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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 38 H 1S 2S 39 H 1S 2S 40 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22402 0.97464 1.01023 1.08831 0.92797 1.79047 1.80072 1.79633 0.22836 0.22754 0.22820 0.76610 0.89669 0.83742 0.73220 0.92586 0.85805 1.13244 0.85922 0.94580 0.94681 1.25302 0.93723 1.20409 0.41312 0.19109 0.41398 1.13253 0.85917 0.97527 0.85724 1.03002 1.25348 1.08998 0.29816 0.39116 0.34256 1.15933 0.83085 0.81900 0.77959 1.24561 0.90194 0.88105 0.39906 0.10027 0.06691 1.15914 0.83107 0.82206 0.75197 1.06187 0.99765 1.06273 0.25083 0.20513 0.27733 1.17452 0.81357 0.73568 0.66126 0.89913 0.78850 0.79034 0.09544 -0.01277 0.02711 1.17434 0.81416 0.73580 0.62265 0.94870 0.77426 0.91096 0.23000 0.06077 0.12063 1.17447 0.81401 0.74723 0.54780 0.90420 0.80970 0.82267 0.11215 0.01283 0.05902 1.17435 0.81376 0.74989 0.42828 0.88885 0.88374 0.82493 -0.08886 -0.14226 0.14041 1.17428 0.81416 0.73363 0.66065 0.94217 0.85116 0.86630 0.22681 0.09669 0.12901 1.17440 0.81384 0.75516 0.40093 0.89230 0.80178 0.89060 -0.14928 0.11407 -0.16733 1.17433 0.81386 0.75554 0.37864 0.85074 0.90772 0.82615 -0.06734 -0.06150 0.13857 1.17421 0.81431 0.72595 0.69565 0.91765 0.87413 0.93126 0.20287 0.15090 0.22677 1.17457 0.81400 0.79240 0.25612 0.79164 0.89637 0.78087 0.09256 0.17743 0.13617 1.17434 0.81395 0.74929 0.57309 0.87385 0.93185 0.82259 -0.02083 0.21934 0.21884 1.17438 0.81398 0.75217 0.55925 0.93106 0.78803 0.89615 0.17486 0.19304 0.09501 1.17438 0.81397 0.75315 0.56633 0.89799 0.78458 0.93224 0.06352 0.20996 0.20234 1.17435 0.81402 0.74907 0.56356 0.87923 0.90981 0.83426 0.07486 0.18474 0.20690 1.17448 0.81394 0.74420 0.67886 0.81775 0.90946 0.81014 0.01344 0.01116 0.15496 1.17438 0.81407 0.75310 0.54509 0.91716 0.88681 0.81296 0.14814 0.03156 0.14030 1.17441 0.81413 0.75454 0.52944 0.90122 0.79129 0.91378 -0.02581 0.21387 0.16236 1.17441 0.81412 0.75438 0.53055 0.92397 0.78670 0.89500 0.15794 0.19394 0.00194 1.17443 0.81415 0.75561 0.53967 0.91183 0.79037 0.89807 0.08105 0.22156 0.05891 0.51145 0.29125 0.51377 0.25232 0.51603 0.25706 0.51106 0.23233 0.50815 0.26158 0.50826 0.26829 0.50817 0.25055 0.50774 0.27938 0.50509 0.17821 0.48791 0.18809 0.51596 0.23612 0.51050 0.21112 0.51278 0.24022 0.51098 0.22962 0.51611 0.25949 0.51606 0.25581 0.51598 0.25642 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 Cl O O N N C 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 H H -0.056957 -0.296800 -0.229564 -0.183609 -0.419787 0.027223 -0.392277 -0.004100 0.326916 -0.494856 0.473530 0.283290 -0.713699 0.087865 -0.356301 -0.377927 -0.398457 -0.390798 -0.128389 -0.223581 -0.229238 -0.232942 -0.245654 0.197294 0.233913 0.226905 0.256604 0.230264 0.223445 0.241279 0.212882 0.316696 0.323998 0.247920 0.278388 0.246992 0.259401 0.224407 0.228130 0.227593 0.00000 2.21928178e-01 -4.09828378e-01 -1.99824145e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5641 -1.0417 -0.0508 1.1857 -145.6903 -125.3795 -147.4006 9.5353 -11.3355 10.5713 -6.2002 14.1106 -7.9105 9.5353 -11.3355 10.5713 -163.1094 2.3153 7.1376 -18.0982 29.3699 -10.6336 -26.9747 -15.8959 -15.8654 -28.6166 -4681.7062 -2369.1847 -2312.1111 -12.7264 -286.6492 63.9100 -19.3004 -303.8078 145.6762 -1151.0167 -1219.7807 -832.7090 58.3684 -97.8329 2.1477 0 -1414.7931755 6.566E-9 2.705E-5 -4.6096604,10.4908895,-5.8812291,7.0892588,-8.4276589,7.859525 C01 [X(C18H17Cl1N2O2)] 0.2219282 -0.4098284 -0.0199824 @ 0.000035195 -0.000008497 0.000024021 -0.000019591 0.000074309 -0.000001567 0.000026214 -0.000028529 0.000026439 -0.000051122 0.000068202 -0.000013055 -0.000054560 0.000029626 0.000020553 0.000098982 -0.000083477 0.000065245 0.000007319 -0.000027762 0.000036549 0.000008837 -0.000006507 -0.000040893 -0.000043502 0.000006076 -0.000029206 0.000043401 0.000035877 -0.000046531 -0.000020812 0.000018118 0.000080262 0.000034821 -0.000031227 0.000015395 -0.000027650 -0.000010973 -0.000014066 -0.000021982 -0.000012348 -0.000052333 -0.000012191 -0.000017244 0.000000135 0.000019976 -0.000026090 -0.000072931 0.000025705 -0.000004817 -0.000018765 0.000004846 0.000008659 -0.000016418 -0.000058759 0.000021754 -0.000033468 0.000014040 -0.000004351 0.000016188 -0.000029675 0.000003540 0.000007561 -0.000002925 -0.000009138 -0.000028590 0.000008208 0.000011986 0.000021154 -0.000001351 0.000004985 0.000004805 0.000004078 -0.000007767 0.000001766 0.000007296 0.000004912 0.000012928 0.000004046 -0.000014423 0.000002319 -0.000013038 -0.000017920 -0.000003734 0.000011418 0.000001371 0.000011064 0.000008753 0.000000535 0.000008085 0.000008636 0.000007720 0.000007533 0.000008157 -0.000001004 0.000005783 0.000005408 -0.000003574 -0.000000132 -0.000005979 0.000008748 0.000011213 -0.000015842 0.000010967 -0.000000804 -0.000005701 -0.000002083 0.000000758 0.000000298 -0.000002271 -0.000005978 0.000000494 0.000006323 -0.000003103 -0.000002390 -0.000003938 0.000002848 0.000000942 0.000000230 -0.000001032 311.6577999999998 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40ClOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000062779 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6577999999998 0 1 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40ClOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20299.inp" -scrdir="/scratch/" chk=000062779-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000062779 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 35 16 16 14 14 12 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 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 2 0 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 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| 0.000195 0.000056 0.095336 0.020978 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.939173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2088.4156593519 272 632 272 86 86 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 40 40 40 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 0 311.6577999999998 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40ClOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171949 0.000000 8.203244 5.517133 0.000000 6.394298 2.359400 3.408291 0.000000 6.054125 4.414649 2.319217 3.094814 0.000000 5.340129 1.488082 4.124937 1.502230 2.971099 0.000000 6.723046 2.352108 4.679114 1.482464 4.509040 2.428887 0.000000 6.446195 1.490533 5.709458 2.346255 5.181648 2.393322 1.538564 0.000000 4.114200 2.437439 4.351671 2.559125 2.486804 1.543603 3.495469 3.626651 0.000000 6.640994 3.636837 2.466968 1.473353 2.475886 2.554082 2.503759 3.717586 2.892324 0.000000 6.185041 2.459966 4.217855 2.526152 3.220385 1.546921 3.566921 3.261139 2.542082 3.504570 0.000000 4.627375 3.788526 3.656374 3.195630 1.427540 2.585778 4.406092 4.840800 1.424843 2.906558 3.175505 0.000000 6.600227 2.442226 7.135110 3.737423 6.515114 3.711045 2.605196 1.524547 4.664104 4.967201 4.637522 5.983096 0.000000 6.976768 4.452461 1.263264 2.487609 1.396246 3.049248 3.843772 4.813888 3.124622 1.534341 3.431500 2.520070 6.196315 0.000000 2.791449 2.694341 5.727030 3.658036 3.763068 2.559407 4.190653 4.027936 1.413713 4.080187 3.553643 2.444770 4.655123 4.481852 0.000000 5.853022 3.073831 5.332958 3.841348 3.955136 2.556981 4.770835 4.168759 3.012384 4.761888 1.418928 3.623597 5.316720 4.540508 3.623441 0.000000 7.567561 3.498132 3.822753 2.854351 3.620831 2.584705 3.899079 3.801818 3.727458 3.703728 1.413332 4.077345 5.268852 3.442435 4.887642 2.444251 0.000000 4.099525 4.891197 4.675262 4.554589 2.445929 3.881595 5.657590 6.054448 2.462296 4.125871 4.428684 1.417321 7.044421 3.665264 2.819377 4.566133 5.391197 0.000000 1.824933 4.096404 6.397687 4.870020 4.229335 3.849148 5.475400 5.417510 2.439146 4.996929 4.694069 2.802476 5.954725 5.185426 1.404986 4.560235 6.010888 2.417459 0.000000 2.793240 5.031669 5.986797 5.264926 3.746875 4.393064 6.128343 6.312979 2.854874 5.050783 5.072271 2.458715 7.050772 4.887786 2.460351 4.976820 6.243745 1.409243 1.408039 0.000000 7.011780 4.352459 5.989851 4.980171 4.860846 3.861447 5.927574 5.274685 4.365020 5.864844 2.455110 4.761547 6.412497 5.429388 4.980536 1.410400 2.824432 5.611899 5.793952 6.083027 0.000000 8.497035 4.664597 4.694430 4.267228 4.591838 3.881536 5.254376 4.993142 4.886982 5.044650 2.452252 5.115141 6.376696 4.550486 5.965170 2.821600 1.413850 6.301047 6.994203 7.156886 2.444649 0.000000 8.260651 5.016274 5.718795 5.155839 5.137135 4.384967 6.134046 5.627047 5.149734 5.986560 2.839133 5.407861 6.884664 5.437281 6.009120 2.449426 2.451073 6.401796 6.907628 7.092689 1.416082 1.412649 0.000000 6.327553 2.775149 5.138797 2.172181 4.799519 2.974689 1.116062 2.188855 3.612994 2.728135 4.354262 4.508731 2.727544 4.211511 4.061323 5.456850 4.868117 5.587184 5.217651 5.910667 6.719491 6.253779 7.063928 0.000000 7.821375 3.327482 4.794875 2.137414 5.127859 3.336688 1.105229 2.213313 4.494591 2.911888 4.223390 5.264711 3.108310 4.213490 5.281175 5.515533 4.207207 6.557363 6.552943 7.135519 6.535762 5.479731 6.525436 1.807835 0.000000 7.279773 2.122607 5.788129 2.717753 5.495244 2.779495 2.180370 1.109518 4.227457 4.159120 3.119010 5.349516 2.186665 5.059910 4.785600 4.028916 3.330142 6.644809 6.190228 7.017671 4.900060 4.347182 5.039352 3.093994 2.456618 0.000000 7.646481 4.391197 2.544721 2.098793 3.359667 3.464442 2.704583 4.122222 3.978402 1.101889 4.309591 3.973049 5.302111 2.125320 5.122571 5.653242 4.222481 5.141389 6.047892 6.090866 6.668852 5.509621 6.612628 2.928104 2.687595 4.465962 0.000000 5.991713 3.834403 3.207414 2.167490 2.711648 2.927973 2.866229 4.064817 2.766021 1.118892 4.142902 2.741383 5.091358 2.178637 3.697280 5.241081 4.615285 3.702190 4.431418 4.470695 6.463201 5.968212 6.776286 2.646799 3.446264 4.739640 1.799344 0.000000 5.965626 2.693913 7.320659 3.963547 6.528198 3.915487 2.842519 2.175991 4.534568 4.983255 5.090668 5.841213 1.104114 6.288493 4.302139 5.731461 5.885624 6.752680 5.474627 6.616519 6.951049 7.082433 7.554269 2.522494 3.499177 3.105098 5.370732 4.860763 0.000000 6.613415 2.695059 7.845174 4.467023 7.058119 4.124557 3.540266 2.170015 5.047220 5.790746 4.812058 6.434458 1.103286 6.887542 4.876604 5.224890 5.516663 7.441003 6.145457 7.333870 6.211279 6.462516 6.774316 3.754386 4.069523 2.522006 6.221223 5.941253 1.791127 0.000000 7.642569 3.413226 7.547982 4.256808 7.227480 4.530708 2.924353 2.172001 5.588596 5.419901 5.396755 6.837599 1.105193 6.725938 5.686908 6.191464 5.806632 7.954234 6.984753 8.036767 7.207545 6.883782 7.520437 3.056285 3.038915 2.537463 5.541888 5.610758 1.795935 1.788446 0.000000 2.938419 2.241652 6.421055 3.840367 4.641866 2.731702 4.025426 3.539357 2.160572 4.554729 3.752471 3.429064 3.884011 5.184559 1.092148 3.779276 5.099832 3.911422 2.184779 3.453542 5.129487 6.169584 6.187413 3.881936 5.124991 4.341604 5.514420 4.235095 3.506510 3.971516 4.960056 0.000000 6.598813 5.301085 2.488810 4.034457 1.024890 3.846445 5.481296 6.109136 3.329394 3.394185 3.783884 2.117697 7.473837 2.050220 4.518601 4.319751 4.025635 2.704964 4.797010 4.084854 4.989781 4.735282 5.177910 5.814863 6.044347 6.332707 4.155712 3.658364 7.520544 7.967890 8.191055 5.449298 0.000000 4.882066 2.990507 5.938799 4.208635 4.227280 2.742569 5.015846 4.325379 2.763216 5.090852 2.180468 3.521571 5.263128 4.991521 2.952069 1.095847 3.436991 4.227876 3.767495 4.340137 2.175266 3.917428 3.441771 5.516944 5.903411 4.410680 6.074458 5.350404 5.511782 5.091000 6.249496 3.055612 4.642286 0.000000 8.026238 3.717351 3.256021 2.427341 3.634852 2.771762 3.415539 3.670789 4.004714 3.143297 2.162779 4.291958 5.172923 3.035832 5.257126 3.429273 1.094390 5.676470 6.417625 6.619051 3.918695 2.189285 3.448683 4.419334 3.495586 3.213671 3.419534 4.183248 5.785561 5.609060 5.553511 5.476949 4.126330 4.331486 0.000000 4.963948 5.887212 4.666594 5.271204 2.655862 4.757677 6.461853 6.985354 3.451560 4.615735 5.162979 2.176368 8.041369 3.877477 3.914930 5.315787 5.949091 1.095843 3.414070 2.171466 6.210051 6.759010 6.880084 6.405777 7.277649 7.525707 5.531040 4.223385 7.763945 8.477798 8.911829 5.007003 2.550478 5.084625 6.185308 0.000000 2.928476 6.085157 6.835377 6.338532 4.627129 5.485591 7.183920 7.374692 3.948323 6.038300 6.115642 3.452945 8.044475 5.804024 3.449998 5.919480 7.273423 2.182614 2.181681 1.093512 6.936817 8.122881 7.979496 6.904706 8.187958 8.097025 7.046446 5.394560 7.547859 8.300010 9.037043 4.357340 4.816292 5.232224 7.667085 2.512998 0.000000 7.090369 5.080151 6.960091 5.961791 5.657883 4.730854 6.865485 6.104640 5.033208 6.834223 3.446562 5.413851 7.109448 6.373399 5.424712 2.174937 3.920417 6.060352 6.069910 6.365149 1.095995 3.438848 2.181338 7.598228 7.529188 5.769423 7.687636 7.348274 7.606535 6.780667 7.953594 5.539440 5.708234 2.502858 5.014657 6.640648 7.109506 0.000000 9.549100 5.552007 4.873856 4.878611 5.235815 4.758475 5.809657 5.670479 5.820711 5.544966 3.441784 5.954084 7.055411 4.995489 6.968367 3.917434 2.175760 7.157910 8.005069 8.106325 3.439724 1.095866 2.178869 6.854482 5.842525 4.922964 5.826475 6.557105 7.821398 7.190553 7.430225 7.181314 5.300231 5.013271 2.520921 7.526288 9.066704 4.347314 0.000000 9.171883 6.071113 6.539507 6.220449 6.072703 5.480881 7.180326 6.640918 6.210681 7.017222 3.935146 6.398992 7.856083 6.382482 7.034589 3.442633 3.445090 7.316743 7.870033 8.006129 2.183050 2.181116 1.096014 8.133835 7.513407 5.980339 7.599097 7.831100 8.568306 7.680777 8.454170 7.207095 5.994527 4.347027 4.357935 7.721216 8.838294 2.514511 2.513924 0.000000 C18H17ClN2O2 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 0 311.6577999999998 AuxInfo=1/0/N:13,23,21,22,16,17,20,18,15,7,10,8,11,19,9,12,14,6,1,5,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:40ClOO1NNCCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s2s4;s4;s2s7;s6;s4;s6;s5s9;s8;s3s5s10;s9;s11;s11;s12;s1s15;s18s19;s16;s17;s21s22;s7;s7;s8;s10;s10;s13;s13;s13;s15;s5;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2953910 0.1924545 0.1827010 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= 15576 NPrTT= 79139 LenC2= 13967 LenP2D= 44780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 261 262 262 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1414.42200385455 -1414.36973693526 0.052266919290 -1414.61562208447 -0.245885149212 -1414.67906932298 -0.063447238508 -1414.78731769439 -0.108248371409 -1414.79144980863 -0.004132114244 -1414.79279460294 -0.001344794311 -1414.79297115032 -0.000176547378 -1414.79298946462 -0.000018314297 -1414.79321547834 -0.000226013724 -1414.79321537857 0.000000099775 -1414.79321586304 -0.000000484469 -1414.79321614984 -0.000000286808 -1414.79321623712 -0.000000087273 -1414.79321624116 -0.000000004045 -1414.79321624170 -0.000000000539 -1414.79321624173 -0.000000000032 -1414.79321624174 -0.000000000007 -1414.79321624 18 1.408783958294e+03 -7.493692945320e+03 2.581700111433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 4160749568 MDV= 3471241975 LenX= 3471241975 LenY= 3471167550 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447699. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.41D+02 1.30D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.11D+02 1.72D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 6.31D-01 1.57D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 6.39D-04 2.38D-03. 96 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.12D-07 2.15D-05. 10 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.15D-11 2.89D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.45D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 589 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.325 -13.409 198.575 -21.067 -1.979 189.089 514.224 -45.382 347.044 -84.996 8.404 343.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3706.500S Sat Jun 3 00:14:12 2017 -100.70674 -18.77580 -18.74625 -14.04776 -14.01306 -10.01467 -10.00674 -9.97449 -9.97222 -9.96363 -9.94475 -9.93878 -9.93858 -9.93317 -9.93225 -9.92526 -9.91220 -9.90512 -9.90466 -9.90320 -9.90316 -9.89875 -9.89868 -9.18575 -7.01151 -6.99780 -6.99742 -0.96590 -0.95952 -0.87632 -0.84253 -0.81527 -0.77828 -0.76621 -0.73790 -0.70114 -0.69209 -0.67618 -0.67185 -0.67017 -0.62945 -0.59760 -0.57683 -0.56053 -0.55497 -0.53513 -0.52846 -0.52059 -0.49700 -0.47304 -0.46657 -0.45343 -0.44158 -0.43892 -0.43181 -0.41311 -0.41150 -0.40495 -0.39865 -0.38991 -0.38368 -0.37659 -0.37176 -0.36888 -0.36080 -0.35637 -0.35224 -0.35010 -0.34389 -0.34308 -0.33533 -0.32211 -0.31775 -0.30880 -0.30250 -0.29593 -0.29011 -0.27308 -0.25810 -0.24982 -0.23099 -0.22416 -0.21945 -0.21326 -0.20831 -0.18319 -0.06607 -0.06398 -0.04210 -0.03372 -0.03086 -0.01871 0.04776 0.05855 0.06164 0.07103 0.08890 0.09069 0.09474 0.09620 0.10296 0.11021 0.11901 0.12754 0.13186 0.13342 0.13594 0.13871 0.14176 0.14606 0.15436 0.15660 0.16023 0.16406 0.17472 0.18116 0.18658 0.18957 0.19684 0.20119 0.20615 0.21120 0.21499 0.22482 0.23310 0.23912 0.24504 0.25150 0.25488 0.25768 0.26596 0.27115 0.27744 0.28329 0.28909 0.29374 0.30608 0.31005 0.31046 0.31930 0.32725 0.33479 0.34068 0.34253 0.34886 0.35193 0.35585 0.36135 0.36464 0.36904 0.37056 0.37391 0.38195 0.38895 0.39730 0.39936 0.40526 0.40812 0.41819 0.42009 0.42502 0.43685 0.44206 0.44634 0.45431 0.46553 0.47180 0.47827 0.49599 0.49807 0.50387 0.51429 0.52163 0.53578 0.54672 0.54944 0.56866 0.58222 0.59032 0.61457 0.61605 0.61790 0.62126 0.62724 0.63652 0.65643 0.66225 0.67237 0.69325 0.69585 0.69858 0.72453 0.73986 0.75829 0.77499 0.80571 0.81017 0.81806 0.82293 0.83092 0.84500 0.87352 0.88894 0.89508 0.90406 0.90899 0.91781 0.92626 0.93607 0.94170 0.95709 0.97444 0.97775 0.99120 1.00961 1.01917 1.05210 1.05373 1.05546 1.06639 1.07867 1.08453 1.10351 1.10378 1.12258 1.13592 1.14916 1.16071 1.16450 1.17564 1.20543 1.22870 1.26534 1.29533 1.31674 1.34658 1.36179 1.37791 1.42254 1.45873 1.50212 1.54346 1.63723 1.69423 1.84917 5.87289 5.90485 5.90824 8.81771 22.27520 22.38879 22.43849 22.49926 22.52733 22.56404 22.56808 22.57168 22.58408 22.62327 22.63352 22.66079 22.67604 22.68612 22.69673 22.71146 22.77244 22.78817 31.50973 31.57516 41.55312 41.59479 217.72116 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 Cl O O N N C 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 H H -0.056951 -0.296720 -0.229534 -0.183638 -0.419810 0.027572 -0.392547 -0.003988 0.326858 -0.495027 0.473180 0.283302 -0.713767 0.087879 -0.356733 -0.377761 -0.398411 -0.390748 -0.128404 -0.223477 -0.229214 -0.232999 -0.245673 0.197403 0.233977 0.226863 0.256639 0.230330 0.223488 0.241286 0.212892 0.316955 0.324008 0.247875 0.278385 0.247003 0.259381 0.224388 0.228144 0.227595 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 Cl O O N N C C C C C C C C C C C C C C C C C C -0.056951 -0.296720 -0.229534 -0.183638 -0.095802 0.027572 0.038833 0.222875 0.326858 -0.008058 0.473180 0.283302 -0.036100 0.087879 -0.039777 -0.129887 -0.120026 -0.143745 -0.128404 0.035904 -0.004827 -0.004855 -0.018078 0.00000 -1.98793880e-01 4.11529697e-01 -9.37213815e-02 2.66324772e+02 -1.34086835e+01 1.98574503e+02 -2.10672448e+01 -1.97867581e+00 1.89089316e+02 -4.4644 -0.0018 -0.0018 -0.0013 7.0902 8.9817 26.1775 43.5069 46.3807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9178 43.4993 46.3793 65.1014 72.9623 112.0753 124.2889 144.9907 163.3855 178.4739 203.2462 217.6659 230.1718 270.9997 288.2835 301.6915 316.2882 326.1444 345.7726 361.7912 404.6209 409.6946 420.0659 460.0303 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