Gaussian 09 GINC-KIMIK2102 CBGUSER 000154976 EM64L-G09RevD.01 31-Aug-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 327.65719999999976 0 1 AuxInfo=1/0/N:23,24,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:41ClOOO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s5;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s4s16;s2;s3;s5;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3473.inp" -scrdir="/scratch/" chk=000154976.chk nprocshared=8 mem=21GB #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 000154976 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 35 16 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 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 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 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 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 20 23 23 23 24 24 24 21 18 23 22 24 22 7 12 25 10 11 8 9 10 13 11 14 15 17 16 26 27 18 28 20 29 19 30 22 31 32 21 33 19 34 21 35 36 37 38 39 40 41 1.7207 1.36 1.4273 1.3664 1.4312 1.2231 1.4213 1.4242 1.0113 1.3472 1.3471 1.3985 1.3985 1.405 1.4058 1.405 1.4059 1.3924 1.3923 1.5247 1.0958 1.0959 1.3917 1.0858 1.3916 1.0691 1.3971 1.0886 1.514 1.0977 1.0956 1.397 1.0895 1.389 1.0846 1.389 1.0872 1.0953 1.0953 1.0949 1.0942 1.0942 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 22 7 7 12 10 5 5 8 7 7 10 7 7 11 6 6 8 6 6 9 5 5 5 16 16 26 8 8 18 9 9 20 10 10 19 12 12 12 22 22 31 11 11 21 2 2 13 15 15 18 14 14 21 1 1 17 3 3 4 2 2 2 36 36 37 3 3 3 39 39 40 2 3 5 5 5 6 7 7 7 8 8 8 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 23 23 23 24 24 24 24 24 24 23 24 12 25 25 11 8 9 9 10 13 13 11 14 14 8 15 15 9 17 17 16 26 27 26 27 27 18 28 28 20 29 29 19 30 30 22 31 32 31 32 32 21 33 33 13 19 19 18 34 34 21 35 35 17 20 20 4 16 16 36 37 38 37 38 38 39 40 41 40 41 41 117.1116 115.5095 122.5279 118.9653 118.4611 120.0886 119.7344 119.6967 120.5689 117.7816 121.7743 120.4441 117.7818 121.7754 120.4427 121.8884 120.0541 118.0575 121.8907 120.0571 118.0522 110.697 113.6293 110.9326 100.6632 104.11 115.8029 120.3771 122.6367 116.9815 120.3745 130.6114 107.3533 121.6467 119.7108 118.6426 113.0154 108.7571 110.5285 108.4456 107.9748 107.9815 121.6586 118.939 119.4025 120.2641 120.2291 119.5068 119.9678 116.1484 123.8839 119.5133 119.7303 120.6955 119.9994 120.0419 119.9587 125.8458 108.8311 125.3201 111.5245 111.5299 107.1815 112.2427 107.0061 107.0101 110.2468 110.2247 108.1226 110.7211 108.7285 108.7301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 18 24 24 22 22 22 12 12 25 25 7 7 7 25 25 25 11 11 10 10 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 6 6 8 8 6 6 9 9 5 5 5 26 26 26 27 27 27 8 8 28 28 9 9 29 29 10 10 30 30 12 12 31 31 32 32 11 11 33 33 2 2 13 13 14 14 35 35 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 18 18 23 23 23 22 22 24 24 24 7 7 7 7 12 12 12 12 12 12 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 22 22 21 21 21 21 19 19 19 19 21 21 21 21 13 19 36 37 38 4 16 39 40 41 8 9 8 9 16 26 27 16 26 27 8 15 9 17 10 13 10 13 11 14 11 14 6 15 6 15 18 28 18 28 6 17 6 17 20 29 20 29 19 30 19 30 21 33 21 33 22 31 32 22 31 32 22 31 32 2 19 2 19 21 35 21 35 18 34 18 34 3 4 3 4 3 4 1 20 1 20 15 34 15 34 1 17 1 17 179.9791 -0.0069 63.1939 -63.1782 -179.996 0.0147 -179.3807 -61.2841 61.2494 179.9773 -159.9649 19.9966 22.534 -157.5045 147.4795 35.0719 -97.4626 -35.0074 -147.415 80.0506 -0.0036 -179.9954 -0.0024 -179.9935 179.9541 -0.0345 -0.007 -179.9957 -179.9597 0.0467 0.0015 -179.9922 0.0082 -179.9999 179.997 -0.0111 179.9981 0.8095 0.0098 -179.1789 0.0034 179.9947 179.9972 -0.0116 -179.9964 16.6776 0.0101 -163.3159 179.9923 -0.0032 0.0002 -179.9953 -179.9944 -0.0089 0.0141 179.9997 -58.4032 62.0813 -179.5403 62.07 -177.4455 -59.0671 -177.6629 -57.1784 61.2001 -179.9834 0.0027 -0.7501 179.236 -0.0105 -177.1916 166.798 -10.3831 0.0121 179.9926 -179.9923 -0.0119 149.5596 -29.8398 28.8977 -150.5017 -87.8679 92.7328 179.9745 -0.015 -0.011 179.9995 179.9727 -0.0062 -0.0134 -179.9923 -179.9766 0.0129 -2.8233 177.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 13985 LenP2D= 43859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.12D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00222 0.00451 0.00515 0.00975 0.01340 0.01586 0.01868 0.01915 0.02030 0.02048 0.02098 0.02103 0.02130 0.02142 0.02155 0.02163 0.02166 0.02173 0.02184 0.02188 0.02197 0.02203 0.02220 0.02226 0.02235 0.02270 0.02350 0.02561 0.04473 0.04828 0.05279 0.05715 0.06347 0.09101 0.09380 0.09980 0.10363 0.10704 0.10838 0.12641 0.13472 0.14520 0.15649 0.15770 0.15936 0.15994 0.16002 0.16006 0.16007 0.16027 0.16080 0.16164 0.16247 0.16348 0.22187 0.22299 0.22405 0.22718 0.22917 0.23732 0.24214 0.24492 0.24667 0.24871 0.24973 0.24985 0.25106 0.25189 0.26401 0.26536 0.28410 0.29927 0.30888 0.31475 0.33993 0.34016 0.34067 0.34200 0.34212 0.34252 0.34288 0.34356 0.34398 0.34467 0.34871 0.34979 0.35106 0.35280 0.35402 0.35651 0.37318 0.38403 0.39605 0.40528 0.41240 0.41354 0.42004 0.42242 0.43670 0.44486 0.44944 0.45540 0.45668 0.45815 0.46457 0.46728 0.46923 0.46996 0.47337 0.50769 0.52482 0.53637 0.54586 0.57499 0.86563 0.92741 RFO step: Lambda=-2.58814567D-08. 1 2 3 0.00080663 0.00000130 0.00000000 0.00000057 0.00000034 0.00000034 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 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 3.45038 2.66288 2.76963 2.65691 2.81389 2.35768 2.62825 2.78356 1.93241 2.59438 2.58171 2.74488 2.72103 2.74643 2.70398 2.77069 2.72354 2.71422 2.72605 2.93754 2.09199 2.09373 2.64102 2.06809 2.63128 2.06017 2.63007 2.06749 2.87470 2.08710 2.08245 2.61193 2.06442 2.71108 2.06720 2.70023 2.06602 2.09188 2.09238 2.07872 2.08310 2.08258 2.07714 2.05590 2.03061 2.25051 2.00791 1.96897 2.04286 2.04884 2.17603 2.05829 2.06741 2.14884 2.06663 2.05872 2.17559 2.04822 2.16552 2.04726 2.07025 2.17201 2.02842 2.08263 1.92224 1.92721 1.95293 1.91940 1.85800 1.88246 2.11743 2.14250 2.02322 2.13432 2.10206 2.04630 2.12909 2.03466 2.11942 1.96957 1.90771 1.89156 1.90636 1.88867 1.89873 2.09414 2.04596 2.14297 2.01525 2.16334 2.10452 2.07828 2.09273 2.11216 2.07514 2.11122 2.09679 2.09403 2.05870 2.13036 2.15065 1.91703 2.21524 1.94460 1.94540 1.83368 1.91417 1.91172 1.91258 1.90924 1.92108 1.83329 1.91400 1.94403 1.94069 -3.11635 0.03815 1.05540 -1.08916 3.12399 0.02639 -3.09191 -1.24357 0.86057 2.95117 -2.68623 0.46246 0.07333 -3.06116 2.71427 0.59107 -1.50596 -0.05216 -2.17536 2.01080 0.03008 -3.13026 -0.00514 3.11978 3.11137 -0.00343 -0.03683 3.13156 -3.09003 0.09148 0.05870 -3.04298 -0.00900 -3.13162 3.10707 -0.01555 3.11872 -0.01472 0.00391 -3.12953 -0.03988 3.11887 3.06475 -0.05969 -3.14047 0.03600 0.04082 -3.06590 -3.11035 0.02538 0.01356 -3.13390 -3.08965 0.03634 0.03617 -3.12102 -1.04122 1.08371 -3.13260 1.08662 -3.07164 -1.00476 3.12145 -1.03681 1.03007 -3.11878 0.01038 0.01518 -3.13884 0.00286 -3.12996 3.11063 -0.02219 0.00050 3.13601 -3.13495 0.00057 1.47828 -1.63894 -0.64741 2.51855 -2.71187 0.45410 3.13529 0.00919 0.01020 -3.11590 3.11540 -0.02004 -0.01266 3.13508 3.12746 -0.02932 -0.02283 3.10357 0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00008 -0.00005 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00034 0.00025 -0.00022 -0.00021 -0.00021 -0.00004 -0.00008 0.00054 0.00054 0.00054 -0.00108 -0.00116 -0.00060 -0.00068 0.00160 0.00159 0.00157 0.00112 0.00112 0.00109 -0.00007 -0.00003 0.00005 0.00007 0.00002 -0.00004 0.00009 0.00003 -0.00004 -0.00013 -0.00011 -0.00021 0.00001 -0.00004 0.00006 0.00001 0.00002 -0.00003 -0.00004 -0.00008 0.00004 0.00002 0.00013 0.00011 -0.00002 -0.00005 -0.00011 -0.00014 -0.00003 -0.00002 0.00001 0.00002 -0.00006 -0.00006 -0.00004 -0.00004 0.00021 0.00021 0.00018 0.00028 0.00028 0.00025 0.00023 0.00023 0.00020 -0.00005 0.00004 -0.00001 0.00008 0.00004 0.00003 0.00007 0.00006 -0.00001 0.00003 -0.00002 0.00002 -0.00073 -0.00077 -0.00071 -0.00075 -0.00068 -0.00072 -0.00003 -0.00004 -0.00002 -0.00003 0.00009 0.00004 -0.00001 -0.00006 0.00003 0.00004 0.00004 0.00005 0.00024 -0.00004 0.00007 -0.00002 0.00006 -0.00001 -0.00008 -0.00013 -0.00002 0.00010 -0.00005 0.00011 0.00003 -0.00007 0.00002 -0.00002 0.00005 -0.00003 0.00011 0.00012 0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00008 0.00000 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00027 0.00000 0.00005 -0.00002 -0.00012 0.00016 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00004 0.00005 -0.00004 -0.00001 -0.00001 0.00004 0.00006 -0.00007 -0.00003 -0.00001 0.00001 0.00007 -0.00007 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00002 -0.00002 0.00001 -0.00002 -0.00011 0.00004 0.00009 -0.00006 0.00002 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00007 -0.00003 -0.00001 -0.00007 0.00008 -0.00004 -0.00003 0.00007 -0.00002 -0.00004 -0.00001 0.00005 0.00001 0.00001 0.00007 -0.00003 -0.00009 0.00004 0.00010 -0.00010 0.00059 0.00059 -0.00054 -0.00056 -0.00054 0.00009 -0.00016 0.00271 0.00278 0.00260 -0.00130 -0.00156 -0.00025 -0.00052 0.00144 0.00151 0.00144 0.00043 0.00049 0.00043 0.00017 0.00015 0.00001 0.00006 -0.00035 -0.00044 -0.00010 -0.00019 0.00052 0.00050 0.00026 0.00023 -0.00012 -0.00010 -0.00004 -0.00002 0.00016 0.00017 0.00007 0.00008 -0.00023 -0.00028 -0.00020 -0.00026 0.00014 0.00025 0.00012 0.00023 -0.00002 -0.00001 -0.00004 -0.00002 0.00016 0.00016 0.00021 0.00021 0.00056 0.00043 0.00053 0.00057 0.00043 0.00053 0.00051 0.00037 0.00048 -0.00006 -0.00006 -0.00007 -0.00007 0.00007 0.00014 -0.00004 0.00003 0.00005 0.00005 0.00003 0.00004 -0.00063 -0.00088 -0.00056 -0.00081 -0.00063 -0.00088 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00012 -0.00022 -0.00019 3.45062 2.66284 2.76970 2.65689 2.81395 2.35768 2.62817 2.78343 1.93240 2.59447 2.58166 2.74499 2.72107 2.74636 2.70401 2.77067 2.72359 2.71419 2.72616 2.93766 2.09201 2.09371 2.64105 2.06809 2.63128 2.06017 2.63010 2.06748 2.87478 2.08710 2.08242 2.61188 2.06441 2.71107 2.06720 2.70026 2.06601 2.09187 2.09237 2.07873 2.08308 2.08258 2.07713 2.05592 2.03058 2.25078 2.00790 1.96903 2.04284 2.04872 2.17619 2.05826 2.06743 2.14884 2.06662 2.05870 2.17559 2.04824 2.16552 2.04723 2.07029 2.17207 2.02838 2.08262 1.92223 1.92726 1.95300 1.91933 1.85798 1.88246 2.11744 2.14257 2.02315 2.13431 2.10211 2.04626 2.12907 2.03470 2.11940 1.96955 1.90773 1.89155 1.90625 1.88872 1.89881 2.09409 2.04598 2.14301 2.01524 2.16338 2.10450 2.07830 2.09268 2.11219 2.07511 2.11129 2.09675 2.09402 2.05863 2.13044 2.15061 1.91700 2.21531 1.94457 1.94535 1.83366 1.91422 1.91173 1.91259 1.90931 1.92106 1.83320 1.91404 1.94413 1.94059 -3.11576 0.03874 1.05486 -1.08972 3.12345 0.02648 -3.09207 -1.24086 0.86335 2.95377 -2.68753 0.46090 0.07308 -3.06168 2.71572 0.59257 -1.50451 -0.05173 -2.17487 2.01123 0.03025 -3.13011 -0.00513 3.11984 3.11102 -0.00386 -0.03693 3.13137 -3.08951 0.09198 0.05895 -3.04275 -0.00912 -3.13173 3.10704 -0.01556 3.11888 -0.01455 0.00398 -3.12944 -0.04010 3.11859 3.06454 -0.05995 -3.14033 0.03625 0.04094 -3.06567 -3.11037 0.02537 0.01352 -3.13392 -3.08949 0.03651 0.03638 -3.12081 -1.04066 1.08413 -3.13207 1.08718 -3.07121 -1.00422 3.12196 -1.03644 1.03055 -3.11884 0.01032 0.01511 -3.13891 0.00292 -3.12982 3.11059 -0.02216 0.00054 3.13606 -3.13491 0.00060 1.47765 -1.63982 -0.64797 2.51774 -2.71250 0.45322 3.13530 0.00917 0.01020 -3.11592 3.11540 -0.02004 -0.01266 3.13508 3.12731 -0.02945 -0.02305 3.10338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.003729 0.000806 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.585852e-08 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 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 20 20 23 23 23 24 24 24 21 18 23 22 24 22 7 12 25 10 11 8 9 10 13 11 14 15 17 16 26 27 18 28 20 29 19 30 22 31 32 21 33 19 34 21 35 36 37 38 39 40 41 1.8259 1.4091 1.4656 1.406 1.489 1.2476 1.3908 1.473 1.0226 1.3729 1.3662 1.4525 1.4399 1.4533 1.4309 1.4662 1.4412 1.4363 1.4426 1.5545 1.107 1.108 1.3976 1.0944 1.3924 1.0902 1.3918 1.0941 1.5212 1.1044 1.102 1.3822 1.0924 1.4346 1.0939 1.4289 1.0933 1.107 1.1072 1.1 1.1023 1.1021 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 22 7 7 12 10 5 5 8 7 7 10 7 7 11 6 6 8 6 6 9 5 5 5 16 16 26 8 8 18 9 9 20 10 10 19 12 12 12 22 22 31 11 11 21 2 2 13 15 15 18 14 14 21 1 1 17 3 3 4 2 2 2 36 36 37 3 3 3 39 39 40 2 3 5 5 5 6 7 7 7 8 8 8 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 23 23 23 24 24 24 24 24 24 23 24 12 25 25 11 8 9 9 10 13 13 11 14 14 8 15 15 9 17 17 16 26 27 26 27 27 18 28 28 20 29 29 19 30 30 22 31 32 31 32 32 21 33 33 13 19 19 18 34 34 21 35 35 17 20 20 4 16 16 36 37 38 37 38 38 39 40 41 40 41 41 117.7946 116.3452 128.9449 115.0446 112.8138 117.0475 117.3901 124.6772 117.9315 118.4541 123.1193 118.4093 117.9561 124.652 117.3545 124.0753 117.2996 118.6166 124.4471 116.22 119.3261 110.1361 110.421 111.8949 109.9736 106.4558 107.8571 121.3201 122.7564 115.922 122.2877 120.4392 117.2446 121.988 116.5774 121.4337 112.848 109.3038 108.3786 109.2262 108.213 108.789 119.9855 117.225 122.7831 115.4651 123.9505 120.5803 119.0768 119.9044 121.0178 118.8969 120.9642 120.137 119.9788 117.9547 122.0608 123.223 109.838 126.9237 111.4172 111.463 105.0618 109.6736 109.5334 109.5827 109.3913 110.07 105.0397 109.6644 111.3845 111.1936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 18 18 18 24 24 22 22 22 12 12 25 25 7 7 7 25 25 25 11 11 10 10 5 5 9 9 5 5 8 8 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 6 6 8 8 6 6 9 9 5 5 5 26 26 26 27 27 27 8 8 28 28 9 9 29 29 10 10 30 30 12 12 31 31 32 32 11 11 33 33 2 2 13 13 14 14 35 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 18 18 23 23 23 22 22 24 24 24 7 7 7 7 12 12 12 12 12 12 10 10 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 22 22 21 21 21 21 19 19 19 19 21 21 21 13 19 36 37 38 4 16 39 40 41 8 9 8 9 16 26 27 16 26 27 8 15 9 17 10 13 10 13 11 14 11 14 6 15 6 15 18 28 18 28 6 17 6 17 20 29 20 29 19 30 19 30 21 33 21 33 22 31 32 22 31 32 22 31 32 2 19 2 19 21 35 21 35 18 34 18 34 3 4 3 4 3 4 1 20 1 20 15 34 15 34 1 17 1 -178.5534 2.1858 60.4697 -62.4045 178.9912 1.512 -177.1533 -71.2511 49.3069 169.0897 -153.9097 26.4973 4.2014 -175.3916 155.5163 33.8658 -86.2849 -2.9886 -124.6391 115.2102 1.7234 -179.3505 -0.2944 178.7503 178.2684 -0.1962 -2.1104 179.4249 -177.0458 5.2412 3.3632 -174.3498 -0.5158 -179.4287 178.0222 -0.8907 178.6896 -0.8433 0.2243 -179.3086 -2.2849 178.6982 175.597 -3.4199 -179.9358 2.0624 2.3386 -175.6631 -178.2097 1.4541 0.777 -179.5592 -177.0238 2.0824 2.0726 -178.8213 -59.6577 62.0919 -179.4845 62.2585 -175.9919 -57.5683 178.8456 -59.4048 59.0188 -178.6932 0.5945 0.87 -179.8423 0.1637 -179.3335 178.2259 -1.2713 0.0284 179.6802 -179.6192 0.0326 84.6992 -93.9041 -37.0941 144.3026 -155.3786 26.018 179.6388 0.5265 0.5842 -178.5282 178.4993 -1.1485 -0.7254 179.6268 179.1903 -1.6802 -1.3083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 327.65719999999976 AuxInfo=1/0/N:23,24,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:41ClOOO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s5;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s4s16;s2;s3;s5;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.330638 0.000000 9.873246 6.277589 0.000000 8.059783 6.054851 2.306649 0.000000 6.746206 5.066305 3.905780 3.147772 0.000000 5.074147 5.528456 7.563557 5.906464 4.191417 0.000000 5.905537 4.836061 5.054310 3.800625 1.421303 2.770115 0.000000 6.703460 3.670555 5.560359 4.381637 2.438788 2.405995 1.398518 0.000000 4.507461 6.079806 6.007676 4.471367 2.438279 2.405946 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6.643175 7.078607 3.660234 3.961230 2.996318 1.812796 4.429694 4.625817 0.000000 4.921774 7.641289 5.485302 5.570814 2.794467 4.686951 2.823142 4.251425 2.204025 4.955206 3.483471 2.416183 5.298899 1.090196 6.379345 3.903353 3.924820 6.619529 7.095714 2.125368 3.405135 4.925870 9.012211 6.692812 3.791930 2.320550 1.988125 5.324926 0.000000 7.495201 4.672671 7.253286 8.444705 5.864027 2.566996 4.654440 3.457727 4.845058 2.160108 3.928660 7.178667 3.915641 6.225881 1.094068 8.161054 4.813004 3.443490 2.173069 6.787134 6.157086 7.904076 4.972392 7.252669 5.937304 7.200439 7.763951 5.008132 7.032079 0.000000 9.223658 6.270287 2.493132 3.272920 2.745605 7.048611 4.136138 4.962021 5.105786 6.384443 6.497726 2.184332 4.795323 5.142838 7.373485 1.104446 7.592723 6.050256 7.255127 6.448180 7.553108 2.154171 7.707991 3.957811 2.472491 3.100374 2.465031 3.942661 4.368192 8.403187 0.000000 8.905958 7.477574 3.294024 2.655781 3.420818 7.480623 4.676731 5.730280 5.320319 7.040584 6.732520 2.170484 5.828330 5.047298 8.158004 1.101987 7.629135 7.126988 8.214446 6.184311 7.381916 2.139255 8.916930 4.562953 3.539837 2.491564 2.447125 5.122881 4.186687 9.119720 1.793929 0.000000 2.961267 8.183976 8.493150 8.847551 5.943801 2.558913 4.659888 4.838400 3.484055 3.928540 2.171715 6.599196 6.218095 3.928133 4.818728 8.082662 1.092443 6.778007 6.180912 3.463880 2.176921 8.417779 9.024571 9.076029 6.705082 6.232435 6.739270 7.049026 5.016961 4.598887 8.588298 8.660385 0.000000 9.713403 2.794984 6.622246 8.206089 6.210010 4.555556 5.416898 3.965201 6.192920 3.460190 5.765265 7.606352 3.452973 7.628827 2.156795 8.167214 6.940174 2.207318 1.093914 8.510911 8.183680 7.629703 2.587516 6.279323 5.859127 7.838792 8.332459 4.318645 8.183958 2.507763 8.226340 9.221585 6.938654 0.000000 2.911371 9.602878 7.840049 7.645497 5.124025 5.315565 4.716109 5.945471 3.474482 6.129579 3.954711 4.800599 7.232135 2.168076 7.527640 6.247554 3.439730 8.410415 8.549601 1.093288 2.192190 7.201260 10.869173 8.941217 6.141330 4.395629 4.335880 7.490175 2.454289 7.878056 6.778958 6.342830 4.359459 9.580861 0.000000 11.580916 2.135024 6.582566 8.552900 6.878756 6.482023 6.503274 5.151822 7.587269 5.211356 7.511370 8.249644 4.074659 8.944138 4.215280 8.448115 8.814769 2.781177 2.883100 10.016833 9.935685 7.856664 1.106977 6.129310 6.219260 8.728970 8.949524 4.449949 9.268295 4.775491 8.240283 9.536637 8.973695 2.391080 11.024161 0.000000 11.587243 2.135793 6.223177 7.870422 6.894071 6.471020 6.518428 5.169452 7.602272 5.214022 7.509139 8.152279 4.098540 8.981442 4.211322 8.275425 8.808325 2.795661 2.881806 10.050368 9.946348 7.414298 1.107242 5.441775 6.255698 8.448495 9.014521 4.479833 9.329264 4.762652 8.265103 9.310773 8.952391 2.375324 11.071741 1.810158 0.000000 12.510226 2.048411 5.948412 7.882838 7.027499 7.488175 6.954346 5.743958 8.211255 6.138977 8.374834 8.232653 4.421173 9.498660 5.353791 8.107499 9.757613 3.336348 3.969406 10.691468 10.783521 7.293519 1.100013 5.214535 6.206527 8.725264 9.029199 4.422525 9.669442 6.068729 7.880501 9.145900 10.040474 3.681338 11.650220 1.802695 1.803460 0.000000 11.582350 4.881213 2.126581 2.886876 5.035898 8.029452 5.875355 5.765002 7.154243 6.968104 8.087076 5.194382 4.850950 7.830936 7.307735 4.194509 9.393825 5.353041 6.627205 9.144849 9.833091 2.823439 5.918154 1.102330 4.274376 5.494998 6.138772 4.009930 7.493674 8.326506 4.309553 4.794429 10.126297 7.236735 9.768022 6.881942 6.154549 5.749316 0.000000 10.209038 4.284664 2.134961 2.622137 4.244296 6.564078 4.751755 4.544283 5.925162 5.583389 6.683785 4.588483 3.845358 6.736227 5.946677 4.085165 7.955146 4.372314 5.447106 7.972776 8.492003 2.676605 5.381380 1.102053 3.677898 4.642725 5.665250 3.321492 6.604178 6.902066 4.515300 4.798213 8.612154 6.121787 8.691661 6.334103 5.405148 5.530319 1.802014 0.000000 10.876799 3.068456 2.067573 3.818776 4.353957 6.779085 4.919495 4.450701 6.298233 5.576207 7.054863 5.021974 3.300660 7.229186 5.734828 4.453033 8.448964 3.605113 4.922855 8.559232 9.078725 3.330508 4.183268 1.099174 3.473334 5.438200 5.970822 2.534267 7.071597 6.767593 4.444123 5.352385 9.090695 5.503714 9.323951 5.104816 4.511741 4.139601 1.818491 1.816193 0.000000 0.2824162 0.1336983 0.0947125 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= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 14021 LenP2D= 43853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.48D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1489.47109479294 -1489.60268783941 -0.131593046472 -1489.64666976138 -0.043981921970 -1489.11135533018 0.535314431199 -1489.83102895253 -0.719673622350 -1489.86134794182 -0.030318989290 -1489.87536304748 -0.014015105657 -1489.87961080678 -0.004247759302 -1489.87977756171 -0.000166754932 -1489.87978880651 -0.000011244795 -1489.87978492810 0.000003878408 -1489.87978442863 0.000000499474 -1489.87978518814 -0.000000759514 -1489.87978530671 -0.000000118568 -1489.87978555638 -0.000000249667 -1489.87978555914 -0.000000002764 -1489.87978555942 -0.000000000277 -1489.87978555942 -0.000000000005 -1489.87978555937 0.000000000052 -1489.87978556 19 1.485764555523e+03 -7.711868417742e+03 2.628324193809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39697635e+00 1.04007459e+00 8.94541552e-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 17 8 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 0.045766105 -0.001701739 -0.008184309 -0.023972780 0.023610605 0.012233701 -0.006286370 0.008231842 0.016987424 0.006065323 -0.014426034 -0.037228796 0.014587346 -0.037214216 -0.014844511 0.019616311 -0.029989817 -0.013685954 -0.021330314 0.044485705 0.023034173 -0.021524308 0.012043358 0.010938373 -0.016888376 0.027696259 0.008385556 0.019026771 0.000895972 -0.001823651 -0.009877191 -0.011611870 -0.007081043 -0.024359948 0.039163651 -0.006304357 -0.019153840 0.000283469 0.003230060 0.054810767 0.001243995 0.011137964 -0.022101264 -0.028827795 -0.006874738 -0.016304724 -0.000913212 0.010973264 0.041681662 -0.004495727 -0.008247366 0.008080896 0.011969853 0.003711917 0.035758119 -0.027765127 -0.015754114 -0.005713224 0.015344485 0.006249144 -0.034392146 -0.027187924 -0.008222164 0.014419457 0.007205266 0.034681224 -0.019068061 -0.006624827 0.000795968 -0.020416697 0.001329437 -0.015566694 -0.006641774 -0.000798892 0.001138619 0.008091770 -0.010274814 0.003436590 0.013545139 0.004506418 0.000773443 -0.003165303 0.004913433 0.000829936 -0.014155732 0.002071586 0.002052101 0.005310806 -0.000968988 -0.001184347 -0.005691204 0.006468057 0.003401039 0.004166848 0.005584518 0.001954679 -0.000958464 -0.003772493 -0.001016896 -0.005493867 -0.002397922 -0.000017940 0.003517131 0.003424792 0.001163203 0.004172456 -0.007884038 0.000595774 0.002999871 -0.005358940 -0.006517431 -0.003802570 0.004634567 0.002303915 0.001625306 -0.000280037 -0.007487136 0.000206717 -0.005498651 -0.005217691 -0.002150646 0.002885795 0.005251070 0.054810767 0.016157234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1489.94265739192 -1489.94268231621 -0.000024924293 -1489.94268232103 -0.000000004819 -1489.94268236527 -0.000000044241 -1489.94268243517 -0.000000069897 -1489.94268244390 -0.000000008731 -1489.94268244415 -0.000000000248 -1489.94268244416 -0.000000000010 -1489.94268244423 -0.000000000074 -1489.94268244 9 1.483725978090e+03 -7.663176059278e+03 2.604946906672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738260. IVT= 261152 IEndB= 261152 NGot= 2818572288 MDV= 2022166481 LenX= 2022166481 LenY= 2022086516 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= 39903 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S 0.74383 1.22402 0.97458 1.01036 1.08751 0.92730 1.78271 1.80279 1.80207 0.22890 0.22739 0.22789 0.66789 0.92280 0.90900 0.58372 0.96652 0.97323 1.13232 0.85938 0.94320 0.90308 0.98248 1.14430 1.30285 0.19530 0.34398 0.47296 1.13242 0.85930 0.95061 0.89227 1.08245 1.14927 1.17930 0.28830 0.36105 0.40325 1.13255 0.85913 0.97960 0.85271 1.19799 1.10508 1.06877 0.41961 0.36430 0.23907 1.15907 0.83121 0.81119 0.75622 1.00742 0.93708 1.17816 0.21419 0.09056 0.44289 1.15974 0.83025 0.88198 0.78376 0.94406 1.07375 0.90991 -0.04543 0.22100 0.29362 1.17438 0.81382 0.76167 0.34497 0.93313 0.85203 0.77815 -0.11747 -0.00517 0.16733 1.17427 0.81380 0.74404 0.47278 0.90730 0.89950 0.82074 -0.19894 -0.10274 0.19305 1.17427 0.81386 0.74471 0.45661 0.89846 0.89502 0.83459 -0.13003 -0.09113 0.15736 1.17436 0.81380 0.76386 0.40312 0.88074 0.90536 0.80056 0.10685 0.06641 0.20262 1.17438 0.81378 0.76438 0.41579 0.91390 0.86959 0.79273 -0.03893 0.16501 0.20981 1.17432 0.81427 0.73275 0.64297 0.89481 0.76895 0.96553 0.11847 0.03889 0.20921 1.17425 0.81395 0.73916 0.58769 0.91411 0.91418 0.82555 0.07860 0.16077 0.25866 1.17435 0.81398 0.75188 0.54216 0.91952 0.90880 0.79289 -0.01999 0.16379 0.23580 1.17440 0.81396 0.75455 0.56186 0.92130 0.91944 0.76576 0.01834 0.17407 0.21895 1.17422 0.81414 0.72276 0.68672 0.87080 0.92374 0.90055 0.11008 0.20052 0.15158 1.17436 0.81395 0.75225 0.54647 0.90193 0.92385 0.79801 0.05692 0.12753 0.20748 1.17445 0.81390 0.77120 0.34993 0.75931 0.94306 0.82822 -0.03253 -0.05587 0.16971 1.17433 0.81407 0.74728 0.55981 0.93351 0.89961 0.80013 0.06015 0.11624 0.25504 1.17435 0.81405 0.74790 0.55237 0.93455 0.88766 0.80075 0.10616 0.07745 0.20644 1.17451 0.81394 0.74867 0.68079 0.75879 0.93266 0.84082 -0.05433 0.00456 0.20743 1.17468 0.81394 0.80760 0.25492 0.79976 0.75198 0.87068 0.08289 0.11534 0.06210 1.17435 0.81431 0.74826 0.68769 0.85961 0.81733 0.95733 0.16662 0.12433 0.18650 1.17437 0.81432 0.75190 0.68072 0.82210 0.95752 0.84824 0.12861 0.19592 0.13001 0.49273 0.16480 0.51095 0.22918 0.51613 0.25612 0.51512 0.26415 0.52141 0.25007 0.51198 0.22227 0.50720 0.24331 0.50660 0.24357 0.50805 0.20274 0.51515 0.23734 0.51234 0.23460 0.51167 0.26295 0.51190 0.26530 0.51298 0.24312 0.51032 0.24686 0.50840 0.23941 0.51052 0.23648 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 Cl O 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 -0.062508 -0.279859 -0.298204 -0.218803 -0.427996 -0.052647 0.297141 0.276198 0.246280 -0.117679 -0.080440 -0.360163 -0.466928 -0.283180 -0.322623 -0.555107 -0.302752 0.278619 -0.360175 -0.301692 -0.107836 0.266111 -0.536341 -0.503707 0.342478 0.259870 0.227757 0.220731 0.228520 0.265753 0.249485 0.249827 0.289209 0.247512 0.253064 0.225377 0.222799 0.243898 0.242818 0.252189 0.253004 0.00000 -2.49908366e+00 6.04489086e-01 7.57953670e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3520 1.5365 1.9265 6.8133 -142.7483 -136.8191 -151.6976 19.7360 5.0730 13.6091 1.0067 6.9359 -7.9426 19.7360 5.0730 13.6091 -336.6195 -62.0391 4.0283 -67.9532 -25.4071 -8.3122 -39.1725 -8.5168 44.7656 -7.7810 -9118.4851 -4388.2618 -484.6387 478.2828 87.9679 454.9359 140.9501 -62.4188 -112.5750 -2004.6386 -1625.5851 -873.2740 -0.8727 -47.6738 72.4639 0 -1489.9426824 5.362E-9 1.572E-5 0.7484572,5.1566805,-5.9051377,14.673217,3.7716431,10.1180007 C01 [X(C18H17Cl1N2O3)] -2.4990837 0.6044891 0.7579537 @ 0.000041058 -0.000003345 -0.000001819 0.000018615 0.000013247 -0.000011120 0.000052562 0.000011718 -0.000005644 -0.000006409 0.000005226 -0.000009992 -0.000003108 0.000016664 -0.000037808 0.000036178 0.000003972 0.000005104 0.000014256 0.000022780 0.000037458 0.000001107 -0.000022220 -0.000015563 0.000004181 -0.000011551 -0.000005968 -0.000042537 0.000007824 0.000011248 -0.000040155 0.000000508 0.000007375 0.000015655 -0.000031689 0.000014520 -0.000000578 0.000000020 0.000010171 -0.000007375 0.000005509 -0.000002330 0.000022020 0.000000572 0.000004404 -0.000009128 0.000036605 0.000018407 0.000037260 -0.000006270 -0.000003384 -0.000014391 -0.000007263 0.000009615 -0.000007734 0.000008743 0.000001603 0.000006768 0.000014413 0.000003515 -0.000058306 -0.000004851 0.000007818 -0.000027162 -0.000030900 0.000001006 -0.000009777 -0.000020475 0.000003531 -0.000039490 0.000012385 -0.000020200 0.000006380 -0.000003993 0.000001530 -0.000005623 0.000003960 -0.000006792 -0.000002122 0.000000082 -0.000004965 -0.000001901 0.000001400 -0.000012290 0.000001379 0.000004080 0.000001943 -0.000003129 -0.000002032 0.000005723 -0.000004536 -0.000000601 -0.000007623 0.000002367 -0.000006909 -0.000009005 -0.000000717 0.000001215 0.000004305 0.000004068 -0.000004475 0.000005471 0.000001175 -0.000001973 0.000002284 0.000001138 0.000003310 0.000002414 0.000000408 0.000002568 0.000003103 -0.000000340 -0.000000498 0.000002159 0.000010116 0.000000012 -0.000009040 0.000003352 -0.000015394 0.000000889 0.000004476 -0.000002376 -0.000002052 327.65719999999976 AuxInfo=1/0/N:23,24,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:41ClOOO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s5;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s4s16;s2;s3;s5;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000154976 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H17ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.65719999999976 0 1 AuxInfo=1/0/N:23,24,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:41ClOOO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s5;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s4s16;s2;s3;s5;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32150.inp" -scrdir="/scratch/" chk=000154976-Freq.chk nprocshared=8 mem=21GB #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 000154976 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 35 16 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 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 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 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| 0.000287 0.000051 0.091845 0.026988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2084.5604668770 282 656 282 90 90 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 41 41 41 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 0 327.65719999999976 AuxInfo=1/0/N:23,24,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:41ClOOO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s5;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s4s16;s2;s3;s5;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.535074 0.000000 9.783654 4.466801 0.000000 9.688643 6.422473 2.335710 0.000000 7.033508 5.053890 2.976128 3.961745 0.000000 5.165543 5.627691 6.503055 7.314040 4.306293 0.000000 6.117244 4.907299 3.990175 4.909228 1.390810 2.917990 0.000000 6.881758 3.710739 4.171710 5.455476 2.429597 2.496572 1.452526 0.000000 4.678322 6.168387 5.278628 5.798040 2.507290 2.506433 1.439908 2.478418 0.000000 6.417561 4.256501 5.542358 6.664142 3.750640 1.372885 2.496732 1.453348 2.819852 0.000000 4.136181 6.403058 6.369518 6.924200 3.802896 1.366182 2.490472 2.808679 1.466185 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6.643175 7.078607 3.660234 3.961230 2.996318 1.812796 4.429694 4.625817 0.000000 4.921774 7.641289 5.485302 5.570814 2.794468 4.686950 2.823142 4.251425 2.204025 4.955205 3.483471 2.416183 5.298899 1.090195 6.379345 3.903354 3.924819 6.619529 7.095714 2.125368 3.405135 4.925871 9.012211 6.692812 3.791930 2.320550 1.988126 5.324927 0.000000 7.495201 4.672672 7.253286 8.444705 5.864027 2.566997 4.654440 3.457727 4.845057 2.160109 3.928660 7.178667 3.915641 6.225882 1.094068 8.161055 4.813004 3.443490 2.173069 6.787134 6.157086 7.904076 4.972392 7.252669 5.937305 7.200439 7.763951 5.008132 7.032079 0.000000 9.223658 6.270287 2.493131 3.272920 2.745605 7.048610 4.136137 4.962021 5.105785 6.384442 6.497726 2.184332 4.795323 5.142837 7.373485 1.104446 7.592722 6.050256 7.255127 6.448180 7.553108 2.154171 7.707991 3.957810 2.472491 3.100373 2.465030 3.942661 4.368192 8.403186 0.000000 8.905958 7.477574 3.294024 2.655781 3.420819 7.480622 4.676731 5.730280 5.320319 7.040584 6.732520 2.170483 5.828330 5.047297 8.158004 1.101987 7.629134 7.126989 8.214446 6.184311 7.381916 2.139255 8.916931 4.562954 3.539837 2.491564 2.447125 5.122881 4.186687 9.119720 1.793930 0.000000 2.961266 8.183977 8.493150 8.847551 5.943801 2.558913 4.659888 4.838400 3.484055 3.928540 2.171715 6.599196 6.218095 3.928133 4.818729 8.082662 1.092443 6.778007 6.180912 3.463879 2.176921 8.417779 9.024571 9.076029 6.705082 6.232434 6.739270 7.049026 5.016961 4.598887 8.588297 8.660385 0.000000 9.713403 2.794984 6.622246 8.206089 6.210009 4.555557 5.416898 3.965201 6.192919 3.460190 5.765265 7.606352 3.452973 7.628827 2.156795 8.167214 6.940174 2.207318 1.093914 8.510912 8.183680 7.629703 2.587516 6.279322 5.859127 7.838792 8.332459 4.318644 8.183958 2.507764 8.226340 9.221585 6.938655 0.000000 2.911371 9.602878 7.840049 7.645497 5.124026 5.315564 4.716109 5.945471 3.474482 6.129578 3.954710 4.800598 7.232134 2.168075 7.527640 6.247554 3.439729 8.410415 8.549600 1.093287 2.192190 7.201260 10.869173 8.941216 6.141329 4.395628 4.335879 7.490175 2.454288 7.878055 6.778958 6.342829 4.359458 9.580861 0.000000 11.580916 2.135024 6.582566 8.552900 6.878755 6.482023 6.503273 5.151821 7.587269 5.211356 7.511371 8.249645 4.074659 8.944138 4.215280 8.448115 8.814769 2.781177 2.883100 10.016833 9.935685 7.856664 1.106977 6.129310 6.219260 8.728970 8.949523 4.449949 9.268295 4.775491 8.240283 9.536637 8.973695 2.391079 11.024161 0.000000 11.587243 2.135793 6.223177 7.870423 6.894070 6.471020 6.518428 5.169452 7.602272 5.214023 7.509140 8.152279 4.098541 8.981443 4.211322 8.275425 8.808326 2.795662 2.881807 10.050369 9.946349 7.414298 1.107242 5.441776 6.255698 8.448494 9.014521 4.479833 9.329264 4.762652 8.265103 9.310773 8.952392 2.375324 11.071741 1.810158 0.000000 12.510226 2.048411 5.948413 7.882839 7.027499 7.488176 6.954347 5.743959 8.211255 6.138977 8.374834 8.232654 4.421174 9.498661 5.353791 8.107500 9.757613 3.336348 3.969406 10.691469 10.783521 7.293519 1.100013 5.214536 6.206527 8.725264 9.029199 4.422525 9.669443 6.068729 7.880502 9.145901 10.040474 3.681337 11.650220 1.802695 1.803460 0.000000 11.582350 4.881213 2.126582 2.886876 5.035897 8.029452 5.875355 5.765002 7.154243 6.968104 8.087076 5.194382 4.850950 7.830937 7.307735 4.194508 9.393825 5.353041 6.627206 9.144849 9.833091 2.823439 5.918155 1.102330 4.274376 5.494998 6.138772 4.009930 7.493675 8.326506 4.309553 4.794429 10.126297 7.236734 9.768022 6.881942 6.154549 5.749317 0.000000 10.209038 4.284664 2.134961 2.622137 4.244295 6.564078 4.751755 4.544283 5.925161 5.583389 6.683786 4.588483 3.845358 6.736227 5.946677 4.085164 7.955146 4.372315 5.447107 7.972777 8.492003 2.676604 5.381381 1.102053 3.677897 4.642725 5.665250 3.321492 6.604178 6.902066 4.515300 4.798213 8.612155 6.121787 8.691660 6.334103 5.405149 5.530320 1.802014 0.000000 10.876799 3.068456 2.067574 3.818776 4.353957 6.779085 4.919495 4.450702 6.298232 5.576207 7.054863 5.021974 3.300661 7.229187 5.734828 4.453033 8.448964 3.605114 4.922856 8.559233 9.078725 3.330508 4.183268 1.099173 3.473334 5.438200 5.970821 2.534268 7.071598 6.767593 4.444123 5.352385 9.090695 5.503714 9.323950 5.104816 4.511741 4.139602 1.818491 1.816192 0.000000 C18H17ClN2O3 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 0 327.65719999999976 AuxInfo=1/0/N:23,24,20,19,14,15,16,12,17,13,21,18,9,8,10,11,22,7,1,5,6,4,2,3/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1/rA:41ClOOO1NN2C3C3C3C3C3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s6s8;s6s9;s5;s8;s9;s10;s12;s11;s2s13;s15s18;s14;s1s17s20;s3s4s16;s2;s3;s5;s12;s12;s13;s14;s15;s16;s16;s17;s19;s20;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2824161 0.1336983 0.0947125 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= 16653 NPrTT= 84809 LenC2= 14021 LenP2D= 43853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.48D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1489.57887832941 -1489.68761655962 -0.108738230215 -1489.68034180899 0.007274750639 -1489.35016310850 0.330178700486 -1489.91569372308 -0.565530614579 -1489.92444097584 -0.008747252759 -1489.94019814869 -0.015757172856 -1489.94251890212 -0.002320753426 -1489.94260891608 -0.000090013958 -1489.94261883119 -0.000009915116 -1489.94269571971 -0.000076888513 -1489.94269500317 0.000000716535 -1489.94269614447 -0.000001141297 -1489.94269627387 -0.000000129404 -1489.94269632980 -0.000000055923 -1489.94269633476 -0.000000004959 -1489.94269633581 -0.000000001055 -1489.94269633584 -0.000000000031 -1489.94269633582 0.000000000020 -1489.94269634 19 1.483725998319e+03 -7.663176000791e+03 2.604946839259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738724. IVT= 261616 IEndB= 261616 NGot= 2818572288 MDV= 2022166017 LenX= 2022166017 LenY= 2022086052 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489353. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.13D+03 2.53D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.50D+02 3.82D+00. 123 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.43D+00 1.50D-01. 123 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.54D-03 5.48D-03. 97 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 3.73D-07 4.67D-05. 16 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 4.56D-11 5.90D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 6.45D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 608 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.937 -47.886 269.625 -9.232 -23.965 123.289 758.567 -90.001 591.651 -45.356 -86.149 234.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3714.200S Fri Sep 1 00:30:55 2017 -100.69623 -18.82896 -18.80261 -18.78168 -14.03471 -13.97981 -10.04934 -9.97339 -9.97197 -9.96761 -9.96303 -9.96134 -9.96085 -9.94307 -9.94220 -9.93861 -9.92687 -9.92654 -9.91925 -9.91891 -9.91690 -9.91141 -9.91065 -9.90790 -9.17524 -7.00092 -6.98738 -6.98694 -1.02606 -0.97614 -0.95068 -0.88334 -0.85620 -0.80059 -0.77603 -0.75951 -0.74270 -0.70850 -0.69851 -0.67719 -0.67649 -0.66752 -0.63412 -0.61895 -0.59286 -0.56771 -0.55284 -0.54590 -0.52704 -0.51025 -0.49619 -0.48251 -0.47595 -0.45793 -0.44696 -0.44227 -0.43417 -0.43084 -0.42398 -0.42210 -0.41679 -0.41353 -0.39801 -0.39220 -0.38749 -0.38545 -0.37983 -0.37382 -0.37104 -0.36756 -0.36118 -0.34769 -0.34522 -0.33800 -0.32762 -0.32294 -0.32119 -0.31565 -0.30484 -0.29082 -0.28274 -0.27750 -0.26235 -0.25834 -0.24727 -0.23123 -0.22413 -0.21152 -0.19926 -0.16784 -0.09434 -0.06899 -0.04733 -0.03860 -0.00810 -0.00507 0.01636 0.02137 0.03192 0.06054 0.06976 0.07778 0.08159 0.09039 0.09302 0.10376 0.10818 0.11419 0.12392 0.12987 0.13465 0.14133 0.14349 0.15044 0.15802 0.15922 0.16173 0.16435 0.16562 0.17151 0.17482 0.17682 0.18598 0.19150 0.20044 0.20167 0.21556 0.21779 0.22777 0.23214 0.23509 0.23735 0.24365 0.25129 0.25772 0.26678 0.26833 0.27465 0.28198 0.28539 0.28728 0.29188 0.29818 0.30230 0.30793 0.31964 0.32324 0.32792 0.33546 0.33700 0.34333 0.34934 0.35456 0.35863 0.36679 0.36888 0.37646 0.37866 0.38224 0.38940 0.39234 0.39861 0.40555 0.40878 0.41181 0.41536 0.42089 0.42926 0.43648 0.43708 0.44942 0.45938 0.46401 0.48259 0.48843 0.49166 0.49802 0.50646 0.51422 0.52472 0.53161 0.53898 0.56810 0.56985 0.57484 0.59494 0.60349 0.61234 0.62121 0.63332 0.64433 0.66177 0.66909 0.68106 0.68819 0.69615 0.70149 0.71526 0.72909 0.73582 0.74715 0.76130 0.77236 0.78030 0.80536 0.80943 0.82510 0.83163 0.83694 0.84739 0.85752 0.86480 0.88507 0.90093 0.92112 0.93371 0.94567 0.96271 0.97506 0.99022 1.00071 1.01414 1.01948 1.02153 1.03330 1.03720 1.05136 1.05939 1.07570 1.08876 1.10245 1.11110 1.11628 1.12904 1.14432 1.14756 1.16391 1.17096 1.19310 1.22079 1.23471 1.26871 1.27953 1.29894 1.37614 1.38567 1.39925 1.43266 1.48373 1.49976 1.52934 1.65349 1.68653 1.79320 5.88173 5.91602 5.91841 8.81912 22.25142 22.38147 22.43749 22.49206 22.50509 22.51229 22.53682 22.56245 22.56569 22.61026 22.61596 22.64002 22.68957 22.70636 22.73399 22.75736 22.78530 22.79644 31.52746 31.59556 41.47968 41.51021 41.55210 217.72153 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 Cl O 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 -0.062549 -0.279815 -0.298168 -0.218734 -0.427988 -0.052698 0.297149 0.276227 0.246141 -0.117535 -0.080431 -0.360007 -0.466841 -0.283112 -0.322695 -0.555201 -0.302796 0.278580 -0.360183 -0.301756 -0.107779 0.265964 -0.536444 -0.503703 0.342460 0.259822 0.227735 0.220713 0.228517 0.265762 0.249527 0.249845 0.289231 0.247505 0.253100 0.225401 0.222820 0.243923 0.242816 0.252198 0.252999 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 Cl O O O N N C C C C C C C C C C C C C C C C C C -0.062549 -0.279815 -0.298168 -0.218734 -0.085529 -0.052698 0.297149 0.276227 0.246141 -0.117535 -0.080431 0.127550 -0.246128 -0.054594 -0.056933 -0.055829 -0.013565 0.278580 -0.112678 -0.048656 -0.107779 0.265964 0.155701 0.244309 0.00000 2.53219940e+00 4.49446689e-01 -7.55983046e-01 3.95937034e+02 -4.78862508e+01 2.69624799e+02 -9.23153866e+00 -2.39647031e+01 1.23288751e+02 -3.2039 -0.0006 0.0008 0.0016 3.2411 4.6682 15.9204 28.8779 35.2352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7800 28.8693 35.1933 52.6292 62.9975 79.0023 95.9183 101.4665 114.7294 122.6075 131.9002 168.8477 179.3287 205.0126 218.9883 225.0059 258.7610 263.1409 267.6910 281.7983 303.5496 328.6415 353.2180 392.5032 399.9740 413.7260 424.9312 438.3642 454.5307 516.2719 521.5781 537.1065 563.7119 589.8291 603.2175 608.6125 638.6757 659.0599 663.5527 696.1313 715.7630 727.6253 753.7067 764.3687 775.6149 800.7993 826.5540 830.5998 853.8772 874.7574 891.4700 901.0289 927.4377 938.9366 953.8342 965.8108 1005.9072 1019.8751 1046.2490 1057.3178 1063.6561 1111.0755 1118.0509 1122.8028 1128.9891 1146.3385 1156.0388 1158.7061 1174.9611 1209.2079 1215.0485 1221.7222 1243.0796 1256.5480 1270.0004 1293.6425 1320.6803 1328.6630 1357.4252 1373.1800 1399.9910 1418.7740 1428.6738 1434.4702 1445.1881 1450.5747 1454.5919 1456.3646 1466.3864 1468.5366 1474.1737 1479.3210 1494.6549 1513.3025 1523.5670 1549.2742 1571.9390 1607.7474 1635.6233 1665.4945 2962.4937 2965.0850 3010.1193 3019.8604 3034.7987 3051.9592 3106.3056 3118.7598 3123.7188 3147.3656 3150.3084 3151.3556 3166.8026 3173.3090 3181.9633 3201.6386 3512.1693 6.6786 5.0228 6.1890 6.2491 4.7402 3.6379 2.6306 2.5607 1.7309 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