Gaussian 09 GINC-KIMIK2102 CBGUSER 000122068 EM64L-G09RevD.01 27-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 309.66509999999977 0 1 AuxInfo=1/0/N:23,16,21,13,18,15,17,20,10,19,7,6,22,8,11,9,14,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ClONNN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s3;s6s8;s9;s2s6;s8;s5s11;s12s13;s4;s9;s11;s14;s5s17;s18;s1s19s21;s16;s7;s7;s10;s3;s13;s4;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11123.inp" -scrdir="/scratch/" chk=000122068.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 000122068 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 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 21 21 23 23 23 22 12 41 8 9 27 7 16 29 14 20 7 10 12 24 25 10 13 11 17 26 14 18 15 15 28 19 30 23 31 32 20 33 21 34 22 35 36 22 37 38 39 40 1.7212 1.3625 0.9726 1.4053 1.4151 1.0153 1.4633 1.4542 1.0202 1.3464 1.3527 1.4932 1.3949 1.3948 1.0976 1.0985 1.3974 1.3974 1.4013 1.3875 1.0875 1.4107 1.4053 1.3948 1.395 1.0872 1.3921 1.0868 1.5167 1.0961 1.0963 1.3801 1.0841 1.3919 1.0866 1.3971 1.0894 1.0852 1.3894 1.0866 1.0954 1.0954 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 7 7 16 14 7 7 10 4 4 4 6 6 24 3 3 10 3 3 11 6 6 8 9 9 14 2 2 6 8 8 15 5 5 11 12 12 13 4 4 4 23 23 31 9 9 20 11 11 21 14 14 22 5 5 17 18 18 22 1 1 19 16 16 16 38 38 39 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 41 9 27 27 16 29 29 20 10 12 12 6 24 25 24 25 25 10 13 13 11 17 17 8 26 26 14 18 18 6 15 15 15 28 28 11 19 19 13 30 30 23 31 32 31 32 32 20 33 33 21 34 34 22 35 35 17 36 36 22 37 37 19 21 21 38 39 40 39 40 40 109.0483 132.4873 113.4023 113.7346 110.6995 109.5424 109.4358 118.2207 119.2793 120.7214 119.9993 112.3275 110.2553 109.94 109.6279 109.0265 105.4259 120.1993 120.161 119.6394 121.7612 118.0427 120.1961 120.1842 119.1029 120.6985 118.0905 121.5846 120.3249 120.765 119.234 120.0008 120.1727 120.5862 119.2411 121.8411 120.0943 118.0646 120.0038 120.7857 119.2105 110.1393 110.3601 110.6913 108.679 108.9574 107.9532 117.5373 123.0552 119.3878 120.4002 122.194 117.4034 121.6202 118.961 119.4188 124.1143 115.045 120.8395 119.5761 119.4087 121.0151 119.978 120.008 120.0139 111.3225 111.2495 110.198 108.2153 107.8475 107.8733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 9 9 27 27 8 8 27 27 16 16 16 29 29 29 7 7 7 29 29 29 20 20 14 14 10 10 10 12 12 12 7 7 12 12 7 7 10 10 3 3 13 13 3 3 10 10 3 3 17 17 3 3 11 11 9 9 18 18 9 9 14 14 2 2 6 6 8 8 28 28 5 5 11 11 4 4 4 31 31 31 32 32 32 9 9 33 33 11 11 34 34 14 14 35 35 18 18 37 37 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 12 12 8 8 8 8 9 9 9 9 7 7 7 7 7 7 16 16 16 16 16 16 14 14 20 20 7 7 7 7 7 7 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 15 10 13 10 13 11 17 11 17 6 24 25 6 24 25 23 31 32 23 31 32 11 19 17 36 4 24 25 4 24 25 8 26 8 26 2 15 2 15 6 26 6 26 15 28 15 28 14 18 14 18 20 33 20 33 5 19 5 19 21 34 21 34 13 30 13 30 12 30 12 30 22 35 22 35 38 39 40 38 39 40 38 39 40 5 36 5 36 22 37 22 37 1 21 1 21 1 19 1 19 -179.942 -0.1034 -29.8276 149.9542 157.8046 -22.4137 149.9802 -29.964 -37.6714 142.3844 179.5649 56.9748 -58.8412 -59.6661 177.7437 61.9277 -179.9763 -59.9797 59.467 59.1915 179.1881 -61.3652 0.0159 -179.9949 -0.0182 -179.6334 90.0061 -147.0501 -32.108 -90.0445 32.8994 147.8415 179.9412 1.314 -0.0086 -178.6359 -0.1061 -179.9435 179.843 0.0056 179.7915 -1.6034 0.0087 178.6137 -179.7887 0.1235 -0.0057 179.9065 -179.9389 0.0603 0.0041 -179.9967 179.9393 -1.6854 -0.0058 178.3695 -0.0093 -179.9988 179.9914 0.002 179.9977 -0.5829 -0.0031 179.4163 -179.8426 0.1487 -0.0027 179.9886 0.0028 -179.9887 -179.9106 0.098 -179.9885 0.0079 0.0012 179.9975 -60.9345 59.8509 179.4508 178.0572 -61.1573 58.4425 60.6594 -178.5551 -58.9552 0.0131 179.6072 -178.4241 1.17 0.0009 179.8773 -179.4456 0.4308 179.992 -0.0033 -0.0043 -179.9996 -179.9931 0.0022 0.1326 -179.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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= 15931 NPrTT= 80736 LenC2= 12972 LenP2D= 40500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.06D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00545 0.00690 0.00856 0.00912 0.01448 0.01579 0.01624 0.01926 0.01974 0.02030 0.02050 0.02104 0.02117 0.02128 0.02134 0.02145 0.02152 0.02156 0.02157 0.02158 0.02161 0.02173 0.02188 0.02196 0.02212 0.02237 0.02246 0.02317 0.02344 0.02693 0.03061 0.04436 0.05300 0.05611 0.05666 0.05705 0.06506 0.09175 0.09713 0.11818 0.12752 0.13147 0.14935 0.15653 0.15927 0.15979 0.15992 0.15999 0.16000 0.16000 0.16004 0.16008 0.16021 0.16177 0.16273 0.20577 0.21952 0.22016 0.22382 0.22459 0.22640 0.23110 0.23585 0.24013 0.24239 0.24418 0.24718 0.24767 0.24979 0.24995 0.25029 0.25594 0.28734 0.30770 0.31398 0.33250 0.33910 0.33970 0.34127 0.34190 0.34206 0.34227 0.34373 0.34885 0.35021 0.35148 0.35197 0.35209 0.35271 0.35322 0.35551 0.36450 0.37392 0.39796 0.41866 0.42221 0.42483 0.42962 0.43793 0.44260 0.44660 0.45138 0.45390 0.45623 0.45759 0.46334 0.46591 0.46694 0.46987 0.47282 0.48835 0.51098 0.52613 0.52913 0.53874 0.56501 RFO step: Lambda=-7.51359486D-08. 1 2 0.00095499 0.00000051 0.00000030 0.00000014 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 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 3.44721 2.65535 1.86900 2.69764 2.63822 1.92821 2.80298 2.79456 1.94666 2.62732 2.55212 2.86971 2.66623 2.68751 2.08798 2.11639 2.68356 2.67695 2.74936 2.66649 2.07037 2.74015 2.70465 2.67283 2.66410 2.07153 2.70820 2.07422 2.90637 2.09382 2.11808 2.68637 2.06364 2.64283 2.07207 2.62665 2.06486 2.07300 2.68951 2.06627 2.09245 2.08614 2.08804 1.93561 2.23239 2.01418 2.03319 1.99687 1.94697 1.95471 2.02698 2.10171 2.11531 2.06616 1.93074 1.87517 1.96737 1.91310 1.90287 1.87312 2.13129 2.07645 2.07349 2.08171 2.14949 2.05159 2.12550 2.07046 2.08680 2.05502 2.15890 2.06923 2.04417 2.13522 2.10346 2.09889 2.09381 2.09048 2.15823 2.04175 2.08319 2.09814 2.09815 2.08683 1.93447 1.87998 1.96521 1.91286 1.91094 1.85816 2.08912 2.11029 2.08256 2.12056 2.11061 2.05139 2.08734 2.05557 2.14027 2.18464 2.02040 2.07797 2.07262 2.11291 2.09756 2.08842 2.06187 2.13283 1.94087 1.92438 1.93419 1.88640 1.87871 1.89771 3.09653 -0.07257 -0.70001 2.50952 2.53435 -0.53931 2.91752 -0.25522 -0.31770 2.79274 3.09031 1.00266 -1.05730 -0.95139 -3.03904 1.18419 3.12350 -1.06721 0.97623 0.88593 2.97841 -1.26134 -0.00517 -3.13973 -0.01529 -3.13645 1.59351 -2.62500 -0.57934 -1.54427 0.52040 2.56606 -3.10172 0.07112 0.03617 -3.07417 -0.04355 3.12502 3.10178 -0.01284 -3.10097 0.00909 -0.02720 3.08286 3.07038 -0.07421 -0.00555 3.13305 3.06866 -0.08126 -0.04352 3.08975 -3.08494 0.00339 0.02601 3.11434 0.03469 -3.11409 -3.09902 0.03539 3.11915 -0.06145 -0.03083 3.07175 -3.13213 0.02143 -0.01896 3.13461 0.02825 -3.12524 -3.11035 0.01934 3.12065 -0.01557 -0.01423 3.13274 -1.08671 1.00547 3.10747 3.12376 -1.06724 1.03476 1.09162 -3.09939 -0.99739 0.00446 3.12500 -3.08472 0.03582 0.00459 3.13175 -3.09927 0.02789 -3.14125 -0.01292 -0.00530 3.12303 -3.13662 0.01804 0.01927 -3.10925 0.00005 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00006 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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0.00001 0.00006 0.00002 -0.00014 0.00007 0.00007 0.00000 0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00003 -0.00008 0.00004 -0.00003 -0.00003 0.00006 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00007 -0.00004 -0.00007 -0.00007 0.00005 -0.00003 0.00005 0.00007 -0.00002 0.00007 -0.00005 -0.00004 0.00003 0.00000 -0.00007 0.00001 0.00007 0.00002 -0.00004 0.00003 -0.00005 0.00005 -0.00001 -0.00003 -0.00007 0.00009 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00035 0.00030 -0.00099 -0.00101 -0.00091 -0.00093 0.00030 0.00057 0.00021 0.00049 -0.00040 -0.00036 -0.00033 -0.00090 -0.00086 -0.00083 0.00035 0.00024 0.00030 0.00085 0.00074 0.00081 -0.00006 0.00005 0.00005 -0.00025 0.00021 0.00011 0.00018 0.00010 0.00001 0.00007 0.00006 -0.00006 0.00016 0.00004 -0.00004 0.00000 -0.00015 -0.00010 -0.00008 0.00004 -0.00006 0.00006 -0.00010 -0.00004 -0.00011 -0.00005 -0.00003 -0.00011 -0.00029 -0.00037 0.00002 -0.00008 0.00028 0.00019 0.00018 0.00007 0.00026 0.00015 -0.00002 -0.00018 -0.00010 -0.00027 -0.00001 0.00011 -0.00006 0.00006 0.00017 0.00004 0.00011 -0.00002 -0.00017 -0.00008 -0.00006 0.00003 -0.00008 -0.00007 -0.00005 0.00006 0.00007 0.00009 -0.00004 -0.00003 -0.00001 -0.00018 0.00013 -0.00009 0.00022 -0.00003 -0.00012 0.00013 0.00004 0.00010 -0.00008 0.00001 -0.00017 -0.00005 0.00012 0.00004 0.00021 0.00024 0.00010 0.00001 0.00003 0.00007 -0.00001 0.00037 0.00028 0.00008 -0.00002 0.00003 -0.00005 -0.00008 0.00006 -0.00005 -0.00013 0.00006 -0.00010 -0.00011 0.00001 0.00001 -0.00006 0.00007 -0.00010 0.00008 -0.00001 0.00007 -0.00001 -0.00002 -0.00004 -0.00008 -0.00004 0.00001 -0.00007 0.00000 -0.00009 -0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00000 -0.00012 -0.00021 0.00014 0.00005 -0.00029 -0.00039 -0.00035 0.00000 0.00011 -0.00004 -0.00006 -0.00019 -0.00018 -0.00003 0.00006 0.00013 0.00022 -0.00022 0.00016 0.00006 0.00003 -0.00007 0.00004 -0.00002 0.00013 -0.00011 -0.00001 -0.00003 0.00004 -0.00010 0.00002 0.00009 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00007 -0.00003 -0.00015 -0.00019 0.00004 0.00007 0.00012 0.00011 -0.00003 -0.00007 0.00011 -0.00003 -0.00018 0.00020 -0.00009 -0.00006 0.00016 -0.00002 -0.00002 0.00004 -0.00005 0.00015 -0.00009 0.00002 -0.00015 0.00012 -0.00003 -0.00007 0.00007 -0.00002 -0.00001 0.00006 0.00082 0.00088 -0.00087 -0.00083 -0.00057 -0.00053 -0.00017 -0.00003 -0.00047 -0.00033 -0.00078 -0.00063 -0.00076 -0.00186 -0.00171 -0.00185 0.00090 0.00078 0.00083 0.00201 0.00189 0.00194 -0.00004 0.00000 -0.00005 -0.00025 0.00026 -0.00004 0.00033 0.00030 0.00000 0.00037 0.00019 -0.00003 0.00015 -0.00007 -0.00016 -0.00022 -0.00012 -0.00018 0.00002 0.00025 -0.00002 0.00021 -0.00014 -0.00016 -0.00009 -0.00011 -0.00016 -0.00023 -0.00029 -0.00036 0.00009 0.00007 0.00022 0.00021 0.00021 0.00017 0.00028 0.00024 -0.00012 -0.00030 -0.00019 -0.00038 0.00001 0.00009 0.00007 0.00015 0.00006 -0.00001 0.00008 0.00001 -0.00014 -0.00008 -0.00010 -0.00005 0.00000 -0.00008 -0.00001 0.00028 0.00019 0.00027 0.00004 -0.00005 0.00003 -0.00005 0.00016 -0.00003 0.00018 0.00000 -0.00009 0.00020 0.00010 0.00003 -0.00009 -0.00002 -0.00015 0.00002 0.00014 0.00012 0.00024 3.44745 2.65545 1.86901 2.69767 2.63828 1.92820 2.80334 2.79484 1.94674 2.62730 2.55214 2.86966 2.66614 2.68757 2.08792 2.11626 2.68361 2.67685 2.74925 2.66650 2.07038 2.74010 2.70472 2.67272 2.66418 2.07152 2.70827 2.07421 2.90635 2.09378 2.11800 2.68634 2.06365 2.64276 2.07207 2.62656 2.06485 2.07299 2.68956 2.06625 2.09244 2.08613 2.08804 1.93548 2.23218 2.01432 2.03324 1.99658 1.94657 1.95437 2.02698 2.10182 2.11526 2.06610 1.93055 1.87500 1.96734 1.91316 1.90300 1.87333 2.13107 2.07661 2.07356 2.08174 2.14942 2.05163 2.12549 2.07059 2.08670 2.05501 2.15888 2.06927 2.04407 2.13524 2.10355 2.09885 2.09385 2.09048 2.15824 2.04173 2.08320 2.09810 2.09822 2.08680 1.93432 1.87979 1.96525 1.91292 1.91106 1.85828 2.08908 2.11022 2.08267 2.12053 2.11043 2.05159 2.08724 2.05550 2.14042 2.18462 2.02039 2.07800 2.07257 2.11306 2.09747 2.08844 2.06172 2.13295 1.94084 1.92431 1.93426 1.88638 1.87870 1.89777 3.09734 -0.07169 -0.70088 2.50869 2.53378 -0.53984 2.91735 -0.25526 -0.31818 2.79241 3.08953 1.00203 -1.05806 -0.95325 -3.04075 1.18234 3.12440 -1.06643 0.97705 0.88795 2.98030 -1.25940 -0.00520 -3.13973 -0.01533 -3.13670 1.59377 -2.62504 -0.57901 -1.54397 0.52041 2.56644 -3.10153 0.07110 0.03632 -3.07425 -0.04371 3.12480 3.10166 -0.01302 -3.10095 0.00934 -0.02722 3.08307 3.07024 -0.07437 -0.00564 3.13293 3.06850 -0.08149 -0.04381 3.08939 -3.08485 0.00346 0.02623 3.11455 0.03489 -3.11392 -3.09875 0.03562 3.11903 -0.06176 -0.03102 3.07138 -3.13212 0.02152 -0.01888 3.13476 0.02831 -3.12525 -3.11027 0.01936 3.12052 -0.01565 -0.01433 3.13269 -1.08670 1.00539 3.10747 3.12405 -1.06705 1.03503 1.09166 -3.09944 -0.99736 0.00441 3.12516 -3.08475 0.03600 0.00459 3.13166 -3.09908 0.02799 -3.14122 -0.01302 -0.00533 3.12288 -3.13660 0.01818 0.01938 -3.10902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.003935 0.000955 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.618398e-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 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 21 21 23 23 23 22 12 41 8 9 27 7 16 29 14 20 7 10 12 24 25 10 13 11 17 26 14 18 15 15 28 19 30 23 31 32 20 33 21 34 22 35 36 22 37 38 39 40 1.8242 1.4052 0.989 1.4275 1.3961 1.0204 1.4833 1.4788 1.0301 1.3903 1.3505 1.5186 1.4109 1.4222 1.1049 1.1199 1.4201 1.4166 1.4549 1.411 1.0956 1.45 1.4312 1.4144 1.4098 1.0962 1.4331 1.0976 1.538 1.108 1.1208 1.4216 1.092 1.3985 1.0965 1.39 1.0927 1.097 1.4232 1.0934 1.1073 1.1039 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 8 8 9 7 7 16 14 7 7 10 4 4 4 6 6 24 3 3 10 3 3 11 6 6 8 9 9 14 2 2 6 8 8 15 5 5 11 12 12 13 4 4 4 23 23 31 9 9 20 11 11 21 14 14 22 5 5 17 18 18 22 1 1 19 16 16 16 38 38 39 2 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 41 9 27 27 16 29 29 20 10 12 12 6 24 25 24 25 25 10 13 13 11 17 17 8 26 26 14 18 18 6 15 15 15 28 28 11 19 19 13 30 30 23 31 32 31 32 32 20 33 33 21 34 34 22 35 35 17 36 36 22 37 37 19 21 21 38 39 40 39 40 40 110.9021 127.9064 115.4041 116.4932 114.4123 111.5529 111.9969 116.1375 120.4194 121.1982 118.3821 110.6233 107.4396 112.7217 109.6126 109.0266 107.3217 122.1139 118.9719 118.8024 119.2733 123.1566 117.5472 121.7823 118.6289 119.5649 117.7439 123.696 118.5584 117.1226 122.3389 120.5197 120.2573 119.9667 119.7757 123.6574 116.9835 119.3578 120.2148 120.2152 119.5665 110.8367 107.7146 112.5983 109.5987 109.4891 106.465 119.6975 120.9109 119.3221 121.4991 120.9292 117.5357 119.5958 117.7752 122.6283 125.1705 115.7607 119.0587 118.7526 121.061 120.1812 119.6576 118.1362 122.2019 111.2038 110.259 110.8209 108.0829 107.6423 108.7308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 9 9 27 27 8 8 27 27 16 16 16 29 29 29 7 7 7 29 29 29 20 20 14 14 10 10 10 12 12 12 7 7 12 12 7 7 10 10 3 3 13 13 3 3 10 10 3 3 17 17 3 3 11 11 9 9 18 18 9 9 14 14 2 2 6 6 8 8 28 28 5 5 11 11 4 4 4 31 31 31 32 32 32 9 9 33 33 11 11 34 34 14 14 35 35 18 18 37 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 12 12 8 8 8 8 9 9 9 9 7 7 7 7 7 7 16 16 16 16 16 16 14 14 20 20 7 7 7 7 7 7 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 15 10 13 10 13 11 17 11 17 6 24 25 6 24 25 23 31 32 23 31 32 11 19 17 36 4 24 25 4 24 25 8 26 8 26 2 15 2 15 6 26 6 26 15 28 15 28 14 18 14 18 20 33 20 33 5 19 5 19 21 34 21 34 13 30 13 30 12 30 12 30 22 35 22 35 38 39 40 38 39 40 38 39 40 5 36 5 36 22 37 22 37 1 21 1 21 1 19 1 177.418 -4.1579 -40.1075 143.7851 145.2075 -30.8999 167.1615 -14.6233 -18.203 160.0122 177.0616 57.4482 -60.5788 -54.5108 -174.1242 67.8488 178.9634 -61.1464 55.9336 50.7602 170.6504 -72.2696 -0.296 -179.8933 -0.8758 -179.7052 91.3013 -150.4015 -33.1937 -88.4804 29.8168 147.0247 -177.7153 4.0751 2.0724 -176.1372 -2.4954 179.0503 177.7186 -0.7357 -177.6724 0.5209 -1.5586 176.6347 175.9197 -4.2518 -0.3181 179.5104 175.8213 -4.6556 -2.4935 177.0296 -176.7538 0.1944 1.4902 178.4385 1.9874 -178.4243 -177.5609 2.0274 178.7139 -3.521 -1.7667 175.9985 -179.458 1.2281 -1.0862 179.5999 1.6186 -179.063 -178.2102 1.1082 178.8003 -0.892 -0.8151 179.4926 -62.2638 57.6092 178.045 178.9785 -61.1485 59.2873 62.5452 -177.5818 -57.146 0.2554 179.0494 -176.7416 2.0524 0.2629 179.4362 -177.5752 1.5981 -179.9805 -0.7405 -0.3037 178.9363 -179.7152 1.0337 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 309.66509999999977 AuxInfo=1/0/N:23,16,21,13,18,15,17,20,10,19,7,6,22,8,11,9,14,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ClONNN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s3;s6s8;s9;s2s6;s8;s5s11;s12s13;s4;s9;s11;s14;s5s17;s18;s1s19s21;s16;s7;s7;s10;s3;s13;s4;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.124979 0.000000 6.781868 5.562541 0.000000 11.353829 3.470237 5.576006 0.000000 5.074124 8.918541 4.197014 7.289928 0.000000 9.989257 2.397095 3.705269 2.455826 6.652583 0.000000 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10.422694 4.946135 9.346955 2.407267 8.215231 9.000822 6.284671 3.800275 6.812758 2.488773 9.047153 7.355467 1.433117 8.670472 10.375463 4.216209 2.837197 0.000000 6.403719 7.945602 3.749759 6.203299 1.350521 5.721751 6.267990 4.476226 2.449372 4.521174 2.788915 6.706063 5.685902 2.326200 6.693421 7.165998 1.421568 4.216020 3.625416 0.000000 2.793173 9.899659 4.330103 9.613878 4.244897 7.921896 8.939797 5.727004 3.819535 6.546819 2.468998 8.513328 6.545409 2.856543 7.907360 10.789848 4.917738 1.398525 2.462924 5.030614 0.000000 1.824184 10.757171 5.145306 10.063669 3.681691 8.645370 9.543913 6.551936 4.284726 7.237247 2.831076 9.365232 7.497037 2.439963 8.857236 11.157789 5.060279 2.428237 1.389965 4.765421 1.423225 0.000000 13.567402 5.482375 7.878581 2.484017 8.765640 4.947683 3.838821 6.892197 7.895774 5.691624 9.204153 5.662490 7.401798 9.536307 6.871131 1.537985 6.923288 10.334421 10.912263 7.470047 11.584448 11.823893 0.000000 12.233323 2.461622 5.856327 2.098396 8.498217 2.157156 1.104911 4.598488 6.490833 3.397900 7.794402 2.694939 4.860014 8.671173 4.086712 2.698249 6.247920 8.458381 9.999233 7.360326 9.786865 10.471525 4.121690 0.000000 10.857854 3.835209 5.040958 2.176617 7.091675 2.160852 1.119948 4.082024 5.385320 2.682408 6.575770 3.410015 4.849372 7.308482 4.581824 2.810662 5.064973 7.328082 8.593865 6.031683 8.582624 9.134114 4.220726 1.792198 0.000000 8.594310 4.569520 2.731589 3.422758 4.916483 2.161539 2.728188 2.179968 2.932383 1.095593 4.156917 3.422453 3.434674 4.974866 3.905718 4.578556 2.791026 4.985302 6.293582 3.940173 6.275920 6.819325 5.587781 3.705945 2.453564 0.000000 6.637436 6.147767 1.020364 6.575301 4.819380 4.503452 5.830804 2.080563 2.064248 3.313979 2.609584 4.763699 2.633422 4.030310 4.006045 7.951667 3.337235 2.572885 5.006092 4.494903 3.916451 4.938917 8.831821 6.559658 5.849859 3.639826 0.000000 8.982818 4.638918 2.673625 6.117213 6.714799 3.942243 5.460376 2.181667 3.941430 3.439091 4.908752 3.439657 1.096206 6.212853 2.173493 7.582653 4.695777 5.009145 7.303075 6.038299 6.294565 7.314219 8.405460 5.937420 5.926908 4.346358 2.483906 0.000000 11.164496 4.079892 5.222176 1.030129 6.597176 2.664668 2.093772 4.271363 5.309222 3.108569 6.667451 3.651281 4.931996 7.168972 4.685009 2.095053 4.479326 7.741557 8.577463 5.295938 9.031440 9.378921 2.656675 2.974388 2.549997 3.061742 6.177184 5.933395 0.000000 11.350349 2.728985 4.619864 5.379034 8.590046 3.457661 4.744041 3.442074 5.859525 3.908833 7.057870 2.183550 2.172411 8.309679 1.097630 6.715895 6.259289 7.291229 9.522449 7.658056 8.627011 9.636827 7.575905 4.797149 5.538165 5.003041 4.720451 2.495842 5.576858 0.000000 13.721347 4.207360 7.636544 2.100406 9.384679 4.101109 2.731740 6.467654 7.961652 5.179852 9.289741 4.685719 6.833821 9.887328 6.070844 1.108002 7.313403 10.199604 11.253855 8.139181 11.498139 11.960550 2.176298 2.469438 3.165402 5.224145 8.485642 7.903934 2.977190 6.716963 0.000000 12.636014 5.200637 7.166899 2.171877 8.237058 4.195963 2.773547 6.242106 7.218101 4.853884 8.422857 5.228054 6.960213 8.835127 6.533995 1.120840 6.447374 9.419463 10.144270 7.061690 10.626551 10.935806 2.184471 3.057442 2.627889 4.525052 8.091760 8.037893 2.578715 7.382798 1.785477 0.000000 7.929677 5.814203 2.745394 4.325192 3.420582 3.703332 4.385255 2.796882 2.183283 2.662427 3.457389 4.611638 3.923060 3.872598 4.705612 5.506822 1.092034 4.712851 5.304887 2.175746 5.920734 6.139728 5.939360 5.451741 4.419077 2.398177 3.719179 4.506660 3.481916 5.688127 6.381550 5.635126 0.000000 4.932016 7.957524 2.650715 8.151390 4.694393 6.168245 7.330633 3.917252 2.815702 4.884766 2.205439 6.593106 4.586929 3.481682 5.913639 9.422027 4.205258 1.096494 3.932303 4.915749 2.139164 3.410971 10.343635 8.074646 7.101345 4.865243 2.002026 4.350323 7.711515 6.597843 10.003949 9.375669 4.962755 0.000000 2.957491 11.245476 5.892796 9.916449 2.587557 8.995626 9.683124 7.181857 4.654489 7.614100 3.466255 9.889377 8.288141 2.169616 9.576467 10.861602 4.814163 3.929603 1.092678 3.931663 3.465189 2.182604 11.291970 10.713946 9.247177 7.021812 6.030577 8.267930 9.092900 10.448088 11.793376 10.588890 5.870504 5.024709 0.000000 7.266262 8.195575 4.638817 6.070860 2.077266 6.029547 6.378227 5.149683 3.436991 4.992990 3.885866 7.059240 6.324894 3.309463 7.190158 6.886294 2.176942 5.312337 4.482542 1.096982 6.091010 5.718729 6.986870 7.482764 6.169110 4.378282 5.456833 6.757597 5.094559 8.155185 7.922911 6.779570 2.489412 6.002791 4.583830 0.000000 2.909892 10.420900 4.999993 10.399570 5.337218 8.559537 9.622932 6.344705 4.715654 7.229745 3.463981 9.056459 7.027521 3.949602 8.371317 11.593859 5.907507 2.174718 3.444247 6.106090 1.093420 2.187656 12.460870 10.402069 9.265441 7.030236 4.415916 6.683806 9.880584 9.012661 12.244148 11.431967 6.870015 2.469987 4.361190 7.173934 0.000000 12.916603 6.026937 7.579274 2.778772 7.980444 5.117036 4.164103 6.749263 7.415796 5.603379 8.665360 5.967044 7.395441 8.856936 7.061544 2.196210 6.314929 9.880047 10.210681 6.698554 11.078470 11.203722 1.107275 4.693805 4.423548 5.373222 8.569151 8.357970 2.522292 7.840961 3.105903 2.554131 5.368600 9.998996 10.514078 6.111613 12.006999 0.000000 13.991155 5.192603 8.034998 2.726431 9.176249 5.041505 4.131737 6.967096 8.153748 5.893418 9.521988 5.500942 7.285701 9.920509 6.641851 2.181714 7.212488 10.635986 11.326856 7.843340 11.926606 12.217264 1.103937 4.323057 4.754995 5.978188 8.951529 8.239955 2.941006 7.224101 2.524206 3.104657 6.164597 10.598116 11.740398 7.378879 12.790924 1.789850 0.000000 14.431874 6.326519 8.899185 3.444661 9.619998 5.904939 4.667700 7.924275 8.883226 6.675974 10.154726 6.622388 8.451326 10.432486 7.881183 2.189609 7.891507 11.289268 11.780736 8.355878 12.513654 12.716148 1.104944 4.810272 4.929882 6.506860 9.856468 9.470567 3.695638 8.565503 2.521117 2.512094 6.943409 11.313553 12.116021 7.817997 13.392641 1.785656 1.795266 0.000000 13.016623 0.989032 6.109446 4.348070 9.708729 3.253172 3.834887 4.706190 7.182384 4.415891 8.521224 1.986018 3.930392 9.657284 2.530324 5.356268 7.257536 8.946191 10.972795 8.598677 10.327011 11.245120 6.254053 3.422529 4.814282 5.371692 6.475681 4.647982 4.934898 2.365161 5.032668 6.139005 6.457203 8.326834 11.826182 8.881462 10.794246 6.815254 5.838380 7.088800 0.000000 0.4905928 0.0867200 0.0764985 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= 255 255 255 255 255 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 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= 15931 NPrTT= 80736 LenC2= 12844 LenP2D= 39912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.82D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1394.50036356178 -1394.64609141437 -0.145727852592 -1394.81173361856 -0.165642204189 -1394.75795383794 0.053779780613 -1394.89195927421 -0.134005436263 -1394.89684601573 -0.004886741518 -1394.89718613058 -0.000340114856 -1394.89739496967 -0.000208839088 -1394.89740125687 -0.000006287203 -1394.89748374953 -0.000082492661 -1394.89748409484 -0.000000345302 -1394.89748407145 0.000000023381 -1394.89748429615 -0.000000224695 -1394.89748430713 -0.000000010981 -1394.89748430864 -0.000000001505 -1394.89748430879 -0.000000000151 -1394.89748430886 -0.000000000074 -1394.89748431 17 1.390659606801e+03 -7.010856284498e+03 2.354512393627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 2818572288 MDV= 2108602943 LenX= 2108602943 LenY= 2108527426 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13327002e+00 -1.59550963e+00 5.21662519e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 8 7 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 1 -0.042131564 0.001217645 -0.014098011 0.028518620 0.012051049 -0.012746589 -0.027475874 -0.013454528 0.002124416 0.007394876 -0.010416681 0.004293849 0.006552888 0.036063970 0.014485810 0.003126479 0.013069754 -0.007353974 -0.000039699 -0.004069946 -0.007358652 -0.012839287 0.016783053 0.005773200 0.053506230 -0.018590800 0.004306441 0.004988800 0.002316172 -0.002852200 0.001823846 -0.023094672 -0.004823577 -0.013709681 -0.007775883 0.008743181 -0.001209680 -0.011044968 0.005280200 0.002453969 -0.006414966 -0.000063755 -0.009437299 -0.006745741 0.002825258 0.007600134 0.007975810 0.006452378 0.014015334 -0.000495432 0.001301583 -0.011649036 -0.009962955 -0.007381993 -0.035340699 0.005661114 -0.010163282 -0.022816750 0.024683460 0.000199681 0.011730992 -0.024987501 -0.004446694 0.027892398 0.023097043 0.018234489 0.005428777 0.005942077 0.001331903 0.007282640 -0.000413031 0.001854464 -0.009331040 0.003222620 -0.011246203 -0.002862671 0.003295088 -0.002196779 -0.003966588 -0.006434698 -0.001902341 -0.004332923 -0.003474651 0.003579689 -0.006374803 0.001966322 0.008923836 0.003847227 -0.006300881 0.002442719 0.003012689 -0.005744223 -0.003391043 -0.004782104 0.006911896 -0.014108630 0.005322857 -0.003433292 0.000721535 0.004971108 -0.003057293 -0.001359809 0.000187151 0.003839153 0.001564254 0.003032435 0.006162284 0.004004626 -0.003601705 -0.003502222 -0.002792305 -0.005220518 0.003752218 0.003887110 0.002098033 -0.003436712 0.003820986 0.003344172 0.006311957 -0.002550705 0.008990266 -0.011471610 0.004684930 0.053506230 0.012161393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1394.92728874795 -1394.92730538576 -0.000016637812 -1394.92730428810 0.000001097668 -1394.92730560342 -0.000001315319 -1394.92730562797 -0.000000024556 -1394.92730563730 -0.000000009329 -1394.92730563805 -0.000000000753 -1394.92730563804 0.000000000011 -1394.92730563809 -0.000000000043 -1394.92730564 9 1.388978263840e+03 -6.940372256487e+03 2.320309086627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367646. IVT= 247696 IEndB= 247696 NGot= 2818572288 MDV= 2108602943 LenX= 2108602943 LenY= 2108527426 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= 37675 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 V V -100.703233 -18.800755 -14.047150 -13.990249 -13.977298 -9.977126 -9.975491 -9.972072 -9.961397 -9.950797 -9.937739 -9.934621 -9.931064 -9.928236 -9.925222 -9.924751 -9.924342 -9.923613 -9.919046 -9.918089 -9.916936 -9.911518 -9.883103 -9.182247 -7.008001 -6.994330 -6.993902 -0.979236 -0.892967 -0.861690 -0.821280 -0.808010 -0.788287 -0.760770 -0.731658 -0.709024 -0.693228 -0.681048 -0.673217 -0.664510 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0.00390 -0.02521 -0.01196 0.03073 0.00584 0.04160 -0.05260 -0.02851 -0.00171 -0.02455 -0.02968 0.00705 0.00026 -0.02546 0.00768 -0.00596 -0.00032 -0.00521 -0.00061 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 N 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 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 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 N 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|41 H 1S|2S 0.74383 1.22402 0.97460 1.01036 1.08815 0.92858 1.78224 1.80329 1.80199 0.22891 0.22728 0.22788 0.66221 0.93007 0.90821 0.57335 0.97069 0.97003 1.13230 0.85944 0.94858 0.89896 1.03478 1.16289 1.25731 0.29598 0.36142 0.47010 1.15903 0.83122 0.80970 0.76592 0.95879 0.97571 1.20257 0.15430 0.16741 0.49456 1.15939 0.83098 0.83705 0.75606 1.01428 0.96975 1.04959 0.18902 0.17972 0.29856 1.15978 0.83026 0.88841 0.76650 1.00013 1.04821 0.86823 0.02989 0.18679 0.26472 1.17436 0.81389 0.75282 0.40882 0.91340 0.86879 0.81198 -0.17153 -0.07977 0.11478 1.17429 0.81419 0.72685 0.70489 0.93736 0.84842 0.86292 0.19588 0.10705 0.13563 1.17434 0.81413 0.75804 0.31592 0.80879 0.91875 0.85743 -0.08544 -0.08704 0.04325 1.17440 0.81399 0.76687 0.30416 0.90305 0.87129 0.79282 -0.11391 -0.02052 0.15854 1.17434 0.81396 0.74839 0.56000 0.91749 0.89667 0.81428 0.12452 0.26890 0.23692 1.17427 0.81380 0.74506 0.49003 0.89992 0.90490 0.82263 -0.10468 -0.16470 0.16780 1.17444 0.81388 0.77045 0.37013 0.75632 0.92184 0.85313 0.03158 0.03362 0.17034 1.17435 0.81408 0.74732 0.56478 0.91540 0.88923 0.81904 0.15222 0.15453 0.21469 1.17439 0.81382 0.76393 0.40755 0.91971 0.86682 0.78816 -0.04188 0.12568 0.20928 1.17432 0.81413 0.74484 0.52977 0.91277 0.88884 0.83324 0.08223 0.15583 0.22908 1.17435 0.81434 0.73356 0.60340 0.88042 0.85379 0.88769 0.15525 0.09123 0.12036 1.17428 0.81411 0.74502 0.52654 0.94190 0.89486 0.81284 0.16639 0.00439 0.24385 1.17435 0.81403 0.74929 0.54881 0.91977 0.90746 0.79262 0.09939 0.12541 0.21818 1.17437 0.81397 0.75403 0.54374 0.91399 0.92554 0.78065 0.10950 0.08927 0.18623 1.17444 0.81410 0.76882 0.50733 0.87558 0.94000 0.76234 0.14099 0.17914 0.21912 1.17437 0.81407 0.75128 0.53977 0.91430 0.90757 0.79544 0.03889 0.10645 0.22372 1.17451 0.81397 0.75047 0.65509 0.75173 0.94533 0.83538 -0.04783 -0.00401 0.21940 1.17425 0.81435 0.72535 0.68491 0.91391 0.89803 0.89470 0.22019 0.18166 0.18298 0.51195 0.24720 0.51253 0.29987 0.51438 0.20600 0.49774 0.19807 0.51442 0.24610 0.50566 0.24799 0.51301 0.26662 0.51582 0.27084 0.51310 0.31023 0.51364 0.23032 0.51766 0.27523 0.50697 0.20538 0.51693 0.24669 0.51174 0.23204 0.51055 0.28731 0.50870 0.25731 0.50983 0.27785 0.48459 0.15824 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 N 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 H -0.055696 -0.421764 -0.519226 -0.284401 -0.042930 0.392459 -0.507478 0.481833 0.349316 -0.555462 0.250959 0.104270 -0.445625 -0.027473 -0.365056 -0.314376 -0.324177 -0.349300 -0.291288 -0.381859 -0.265848 -0.094044 -0.690329 0.240843 0.187603 0.279624 0.304198 0.239482 0.246353 0.220367 0.213342 0.176663 0.256040 0.207107 0.287649 0.236384 0.256221 0.202144 0.233992 0.212317 0.357167 0.00000 1.73135482e+00 -1.62726019e+00 -1.43204067e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4007 -4.1361 -0.0364 6.0394 -161.2108 -125.5485 -145.5581 4.6322 2.6213 -5.1956 -17.1050 18.5573 -1.4522 4.6322 2.6213 -5.1956 294.4057 -72.8949 14.0875 99.4763 -68.5414 6.3889 51.0376 -6.1965 19.9103 -25.6709 -15312.1269 -2467.8970 -529.3276 -428.0936 4.2293 -282.0068 -64.1100 16.2009 -13.5690 -2515.3614 -2540.4659 -519.0749 -103.2431 97.3953 -72.8821 0 -1394.9273056 4.325E-9 2.745E-5 -12.717163,13.7968702,-1.0797072,3.4439062,1.9489065,-3.8627923 C01 [X(C18H18Cl1N3O1)] 1.7313548 -1.6272602 -0.0143204 @ -0.000052134 -0.000004965 -0.000008325 0.000026275 0.000002741 0.000012442 0.000031283 0.000027637 -0.000011191 0.000027447 -0.000010989 0.000120126 -0.000007738 -0.000014450 -0.000011544 -0.000003270 0.000007499 0.000004526 -0.000034549 -0.000057617 -0.000089508 0.000019173 -0.000064587 0.000033104 -0.000057082 -0.000004048 0.000010484 0.000010885 0.000013054 -0.000020635 -0.000009957 0.000075361 0.000020617 -0.000051972 -0.000009057 0.000007556 -0.000038636 0.000030032 -0.000004770 0.000047257 -0.000033610 -0.000005645 0.000055619 0.000009026 -0.000008505 0.000027108 0.000041676 -0.000072101 0.000006229 0.000002781 -0.000015180 -0.000012222 -0.000023099 -0.000007236 -0.000047037 -0.000005442 -0.000006602 0.000018894 -0.000023250 0.000015091 -0.000007446 -0.000010339 0.000000669 0.000107250 0.000019927 0.000024665 0.000004115 -0.000013016 -0.000001371 -0.000006323 0.000012277 0.000007154 0.000012297 -0.000005705 0.000031096 -0.000003927 -0.000003836 0.000005502 -0.000006241 0.000001487 0.000001079 0.000004793 0.000003600 0.000000911 -0.000023124 0.000018550 -0.000035514 -0.000011799 0.000004673 0.000002962 -0.000015911 -0.000003619 0.000005657 0.000002803 -0.000009094 0.000025943 -0.000005218 0.000005835 0.000001051 0.000006753 0.000010768 -0.000002402 0.000010094 0.000001865 0.000000790 -0.000004396 0.000002688 -0.000011660 -0.000004213 0.000012481 0.000000388 0.000004869 -0.000002770 -0.000003589 -0.000002063 -0.000000365 -0.000004795 -0.000003093 -0.000002399 0.000000822 -0.000014795 -0.000001699 -0.000012063 309.66509999999977 AuxInfo=1/0/N:23,16,21,13,18,15,17,20,10,19,7,6,22,8,11,9,14,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ClONNN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s3;s6s8;s9;s2s6;s8;s5s11;s12s13;s4;s9;s11;s14;s5s17;s18;s1s19s21;s16;s7;s7;s10;s3;s13;s4;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000122068 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.66509999999977 0 1 AuxInfo=1/0/N:23,16,21,13,18,15,17,20,10,19,7,6,22,8,11,9,14,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ClONNN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s3;s6s8;s9;s2s6;s8;s5s11;s12s13;s4;s9;s11;s14;s5s17;s18;s1s19s21;s16;s7;s7;s10;s3;s13;s4;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12307.inp" -scrdir="/scratch/" chk=000122068-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 000122068 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 14 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 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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| 0.000149 0.000040 0.035232 0.008070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706560e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1836.1576456774 274 636 274 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 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 0 309.66509999999977 AuxInfo=1/0/N:23,16,21,13,18,15,17,20,10,19,7,6,22,8,11,9,14,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ClONNN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s3;s6s8;s9;s2s6;s8;s5s11;s12s13;s4;s9;s11;s14;s5s17;s18;s1s19s21;s16;s7;s7;s10;s3;s13;s4;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.543077 0.000000 6.930712 5.665652 0.000000 11.853857 3.447408 5.681714 0.000000 5.189091 9.078422 4.295878 7.474990 0.000000 10.441338 2.412281 3.786393 2.468386 6.822449 0.000000 11.317950 2.850347 5.034268 1.483271 7.422233 1.518582 0.000000 8.342017 4.239871 1.427530 4.567711 5.311886 2.473425 3.860424 0.000000 6.108806 6.644839 1.396083 5.960427 2.901104 4.528114 5.529427 2.536872 0.000000 9.036249 3.698518 2.491947 3.328127 5.525692 1.410906 2.542918 1.420076 3.142610 0.000000 4.655005 8.005894 2.460112 7.331489 2.504038 5.887098 6.847521 3.817605 1.454897 4.480768 0.000000 11.152756 1.405150 4.261677 3.321611 7.783980 1.422169 2.562438 2.835569 5.264807 2.433279 6.615469 0.000000 9.238075 3.748959 2.450220 5.062985 6.509813 2.846188 4.364481 1.416580 3.712320 2.441660 4.886158 2.448454 0.000000 4.125393 9.086768 3.762693 7.948435 1.390319 6.869571 7.653231 5.018228 2.486658 5.481436 1.450027 7.724402 6.151562 0.000000 10.608974 2.470067 3.744320 4.560096 7.650984 2.462949 3.860656 2.450870 4.937861 2.811260 6.196191 1.414398 1.409781 7.417251 0.000000 12.910610 4.475000 7.039639 1.478818 8.420373 3.817006 2.490008 5.983141 7.207182 4.672504 8.515392 4.637576 6.518405 9.008071 5.952790 0.000000 6.842867 6.635141 2.468790 5.292609 2.460992 4.443325 5.188506 3.059476 1.411044 3.194474 2.450844 5.350063 4.278351 2.783226 5.285487 6.437074 0.000000 4.095677 8.512697 2.933337 8.295806 3.776806 6.548581 7.615083 4.328861 2.544728 5.179632 1.431239 7.122352 5.181450 2.476947 6.536091 9.517702 3.791753 0.000000 2.787276 10.422694 4.946135 9.346956 2.407268 8.215231 9.000822 6.284672 3.800275 6.812758 2.488773 9.047153 7.355467 1.433118 8.670472 10.375464 4.216209 2.837198 0.000000 6.403719 7.945603 3.749759 6.203300 1.350521 5.721751 6.267990 4.476227 2.449372 4.521175 2.788915 6.706063 5.685902 2.326200 6.693422 7.165998 1.421568 4.216020 3.625416 0.000000 2.793173 9.899659 4.330102 9.613878 4.244897 7.921895 8.939797 5.727004 3.819535 6.546819 2.468998 8.513328 6.545409 2.856544 7.907360 10.789848 4.917738 1.398525 2.462924 5.030614 0.000000 1.824184 10.757171 5.145305 10.063669 3.681691 8.645369 9.543912 6.551936 4.284726 7.237246 2.831075 9.365231 7.497036 2.439963 8.857236 11.157789 5.060278 2.428237 1.389965 4.765420 1.423225 0.000000 13.567401 5.482375 7.878580 2.484016 8.765640 4.947683 3.838821 6.892196 7.895774 5.691624 9.204152 5.662489 7.401797 9.536306 6.871130 1.537984 6.923288 10.334421 10.912263 7.470047 11.584448 11.823892 0.000000 12.233323 2.461623 5.856327 2.098396 8.498217 2.157156 1.104911 4.598488 6.490833 3.397900 7.794402 2.694939 4.860014 8.671173 4.086712 2.698249 6.247920 8.458380 9.999233 7.360326 9.786865 10.471525 4.121689 0.000000 10.857854 3.835209 5.040958 2.176617 7.091675 2.160852 1.119948 4.082023 5.385319 2.682409 6.575771 3.410015 4.849372 7.308482 4.581824 2.810662 5.064973 7.328082 8.593866 6.031684 8.582624 9.134114 4.220726 1.792197 0.000000 8.594310 4.569519 2.731589 3.422758 4.916484 2.161539 2.728187 2.179968 2.932383 1.095593 4.156918 3.422453 3.434674 4.974867 3.905718 4.578556 2.791027 4.985302 6.293583 3.940174 6.275920 6.819325 5.587780 3.705945 2.453564 0.000000 6.637436 6.147766 1.020364 6.575301 4.819380 4.503452 5.830803 2.080564 2.064247 3.313978 2.609585 4.763699 2.633422 4.030309 4.006045 7.951667 3.337235 2.572884 5.006092 4.494903 3.916451 4.938917 8.831821 6.559657 5.849858 3.639827 0.000000 8.982818 4.638918 2.673625 6.117213 6.714799 3.942242 5.460375 2.181667 3.941430 3.439090 4.908753 3.439656 1.096206 6.212852 2.173494 7.582653 4.695777 5.009144 7.303075 6.038299 6.294564 7.314218 8.405459 5.937420 5.926908 4.346358 2.483905 0.000000 11.164496 4.079891 5.222176 1.030129 6.597176 2.664668 2.093772 4.271362 5.309222 3.108570 6.667451 3.651281 4.931996 7.168973 4.685008 2.095053 4.479327 7.741557 8.577464 5.295939 9.031441 9.378921 2.656674 2.974387 2.549997 3.061742 6.177184 5.933395 0.000000 11.350349 2.728984 4.619864 5.379034 8.590046 3.457660 4.744040 3.442074 5.859525 3.908832 7.057870 2.183549 2.172411 8.309678 1.097630 6.715895 6.259289 7.291229 9.522449 7.658056 8.627011 9.636826 7.575905 4.797149 5.538164 5.003040 4.720450 2.495842 5.576857 0.000000 13.721346 4.207360 7.636544 2.100405 9.384678 4.101109 2.731740 6.467653 7.961651 5.179852 9.289741 4.685719 6.833821 9.887328 6.070843 1.108001 7.313403 10.199603 11.253855 8.139181 11.498138 11.960549 2.176298 2.469437 3.165401 5.224144 8.485641 7.903934 2.977189 6.716962 0.000000 12.636014 5.200638 7.166899 2.171877 8.237058 4.195963 2.773548 6.242105 7.218101 4.853885 8.422857 5.228054 6.960213 8.835127 6.533995 1.120841 6.447374 9.419462 10.144270 7.061690 10.626551 10.935806 2.184471 3.057442 2.627890 4.525052 8.091760 8.037893 2.578715 7.382798 1.785477 0.000000 7.929678 5.814202 2.745395 4.325192 3.420582 3.703332 4.385254 2.796882 2.183283 2.662428 3.457389 4.611638 3.923060 3.872598 4.705613 5.506822 1.092034 4.712851 5.304887 2.175746 5.920734 6.139728 5.939360 5.451741 4.419077 2.398177 3.719178 4.506660 3.481917 5.688127 6.381550 5.635126 0.000000 4.932016 7.957524 2.650714 8.151391 4.694394 6.168245 7.330633 3.917253 2.815702 4.884766 2.205440 6.593106 4.586929 3.481683 5.913640 9.422028 4.205259 1.096493 3.932303 4.915750 2.139164 3.410971 10.343635 8.074646 7.101345 4.865244 2.002026 4.350323 7.711515 6.597842 10.003949 9.375669 4.962756 0.000000 2.957492 11.245475 5.892796 9.916449 2.587557 8.995626 9.683123 7.181857 4.654489 7.614100 3.466254 9.889376 8.288140 2.169616 9.576467 10.861601 4.814162 3.929603 1.092677 3.931662 3.465189 2.182605 11.291969 10.713946 9.247176 7.021812 6.030577 8.267929 9.092900 10.448088 11.793375 10.588889 5.870503 5.024709 0.000000 7.266262 8.195575 4.638817 6.070860 2.077266 6.029547 6.378227 5.149682 3.436991 4.992990 3.885866 7.059240 6.324894 3.309463 7.190158 6.886294 2.176942 5.312337 4.482542 1.096982 6.091010 5.718730 6.986869 7.482764 6.169110 4.378283 5.456833 6.757597 5.094559 8.155184 7.922910 6.779570 2.489412 6.002791 4.583830 0.000000 2.909893 10.420900 4.999992 10.399570 5.337218 8.559536 9.622931 6.344706 4.715654 7.229745 3.463981 9.056459 7.027520 3.949602 8.371317 11.593860 5.907507 2.174717 3.444248 6.106090 1.093420 2.187656 12.460870 10.402069 9.265441 7.030236 4.415916 6.683805 9.880585 9.012661 12.244147 11.431967 6.870015 2.469986 4.361190 7.173935 0.000000 12.916602 6.026937 7.579273 2.778772 7.980443 5.117035 4.164103 6.749262 7.415796 5.603379 8.665359 5.967044 7.395441 8.856936 7.061544 2.196210 6.314929 9.880046 10.210681 6.698553 11.078470 11.203721 1.107275 4.693805 4.423548 5.373222 8.569150 8.357969 2.522291 7.840960 3.105903 2.554130 5.368600 9.998996 10.514077 6.111613 12.006999 0.000000 13.991156 5.192603 8.034999 2.726431 9.176249 5.041505 4.131738 6.967096 8.153749 5.893419 9.521988 5.500943 7.285702 9.920510 6.641851 2.181714 7.212488 10.635986 11.326857 7.843341 11.926607 12.217265 1.103938 4.323058 4.754995 5.978188 8.951529 8.239955 2.941006 7.224101 2.524207 3.104657 6.164597 10.598117 11.740398 7.378879 12.790924 1.789850 0.000000 14.431874 6.326519 8.899185 3.444661 9.619998 5.904939 4.667701 7.924274 8.883226 6.675974 10.154726 6.622388 8.451326 10.432486 7.881182 2.189609 7.891507 11.289268 11.780736 8.355879 12.513654 12.716148 1.104944 4.810271 4.929881 6.506860 9.856468 9.470567 3.695638 8.565502 2.521117 2.512093 6.943409 11.313553 12.116020 7.817997 13.392641 1.785657 1.795266 0.000000 13.016623 0.989031 6.109446 4.348070 9.708729 3.253172 3.834886 4.706189 7.182384 4.415891 8.521224 1.986019 3.930393 9.657284 2.530324 5.356268 7.257536 8.946191 10.972796 8.598678 10.327011 11.245120 6.254052 3.422530 4.814281 5.371691 6.475681 4.647982 4.934897 2.365161 5.032668 6.139005 6.457203 8.326834 11.826182 8.881461 10.794245 6.815254 5.838379 7.088800 0.000000 C18H18ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:23,16,21,13,18,15,17,20,10,19,7,6,22,8,11,9,14,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2/rA:41ClONNN2C3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s3;s3;s6s8;s9;s2s6;s8;s5s11;s12s13;s4;s9;s11;s14;s5s17;s18;s1s19s21;s16;s7;s7;s10;s3;s13;s4;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4905929 0.0867200 0.0764985 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= 15931 NPrTT= 80736 LenC2= 12844 LenP2D= 39912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.82D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 254 254 254 254 254 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1394.56973588846 -1394.69918758926 -0.129451700796 -1394.83497411161 -0.135786522356 -1394.75610352946 0.078870582156 -1394.92048965689 -0.164386127437 -1394.92640013482 -0.005910477923 -1394.92686882645 -0.000468691635 -1394.92707101276 -0.000202186314 -1394.92708161335 -0.000010600590 -1394.92731183193 -0.000230218576 -1394.92731192735 -0.000000095423 -1394.92731207740 -0.000000150044 -1394.92731222261 -0.000000145217 -1394.92731225048 -0.000000027863 -1394.92731225268 -0.000000002205 -1394.92731225287 -0.000000000185 -1394.92731225289 -0.000000000024 -1394.92731225 17 1.388978237461e+03 -6.940372409951e+03 2.320309214560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368098. IVT= 248148 IEndB= 248148 NGot= 2818572288 MDV= 2108602491 LenX= 2108602491 LenY= 2108526974 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= 37675 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720132214. 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= 37675 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= 1.62D-14 1.00D-09 XBig12= 9.75D+02 1.70D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.13D+02 2.91D+00. 123 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.02D+00 1.16D-01. 123 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.06D-03 4.03D-03. 92 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.55D-07 3.34D-05. 11 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 2.83D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 5.29D-15 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 597 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.423 16.423 241.445 13.767 -4.470 130.171 699.068 42.652 509.310 29.395 -19.302 226.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3082.800S 2017-08-27T18:56:54.000+02:00 -100.70323 -18.80075 -14.04715 -13.99025 -13.97730 -9.97713 -9.97549 -9.97207 -9.96140 -9.95079 -9.93774 -9.93462 -9.93106 -9.92824 -9.92522 -9.92475 -9.92434 -9.92361 -9.91905 -9.91809 -9.91694 -9.91152 -9.88311 -9.18225 -7.00800 -6.99433 -6.99390 -0.97924 -0.89297 -0.86169 -0.82128 -0.80801 -0.78829 -0.76077 -0.73166 -0.70902 -0.69323 -0.68105 -0.67322 -0.66451 -0.60901 -0.59776 -0.58754 -0.57275 -0.55540 -0.54541 -0.54308 -0.50720 -0.50287 -0.49141 -0.47214 -0.45433 -0.44609 -0.42384 -0.42122 -0.41328 -0.41189 -0.40675 -0.40343 -0.39346 -0.39293 -0.38208 -0.37982 -0.37333 -0.36956 -0.36156 -0.34936 -0.33873 -0.33543 -0.33385 -0.32504 -0.32366 -0.32067 -0.31136 -0.30064 -0.29894 -0.29619 -0.28312 -0.26914 -0.24684 -0.23916 -0.22959 -0.21403 -0.20378 -0.18097 -0.16442 -0.08640 -0.05746 -0.05396 -0.03907 -0.01670 -0.01452 0.02304 0.03091 0.04521 0.06714 0.07475 0.08387 0.09541 0.10314 0.10845 0.11630 0.11998 0.12344 0.13651 0.13936 0.14320 0.14712 0.14825 0.15412 0.15614 0.16480 0.16717 0.16968 0.17638 0.17760 0.18111 0.18796 0.19715 0.19972 0.20946 0.21969 0.22210 0.22732 0.23698 0.24140 0.24415 0.25395 0.25915 0.26504 0.27189 0.27474 0.27670 0.28364 0.28765 0.29389 0.29740 0.30088 0.30951 0.31909 0.32616 0.33151 0.33539 0.33777 0.34124 0.34371 0.34504 0.35104 0.35341 0.35796 0.35886 0.36701 0.36782 0.37677 0.38208 0.38296 0.38950 0.39272 0.40324 0.40521 0.41177 0.41438 0.41577 0.42681 0.43886 0.44480 0.44915 0.45735 0.46048 0.46537 0.47557 0.48378 0.49689 0.51853 0.52700 0.53376 0.53658 0.54527 0.56465 0.57337 0.58093 0.60180 0.61145 0.61650 0.61804 0.62676 0.64065 0.64807 0.65688 0.66827 0.67288 0.68654 0.69456 0.70297 0.70760 0.72020 0.73777 0.74601 0.76742 0.78314 0.78737 0.80643 0.81108 0.84894 0.85737 0.86947 0.87921 0.90340 0.91661 0.92864 0.93603 0.94255 0.94537 0.95163 0.96029 0.96763 0.97694 0.99761 1.00197 1.00921 1.02565 1.03685 1.05046 1.07217 1.08145 1.09216 1.09725 1.12140 1.13586 1.14050 1.14373 1.16626 1.18513 1.20363 1.20613 1.22361 1.24278 1.31021 1.33044 1.33644 1.39220 1.42444 1.43466 1.48862 1.50665 1.57121 1.72499 5.87489 5.90849 5.91028 8.80853 22.26424 22.31614 22.46312 22.52031 22.53343 22.53851 22.56419 22.56988 22.60493 22.61927 22.64126 22.66030 22.66484 22.69193 22.69701 22.72280 22.77145 22.77917 31.50779 31.52904 31.55712 41.51320 217.71019 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 N 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 H -0.055678 -0.421757 -0.519258 -0.284404 -0.042966 0.392468 -0.507466 0.481744 0.349360 -0.555449 0.250946 0.104282 -0.445551 -0.027433 -0.365086 -0.314430 -0.324153 -0.349314 -0.291279 -0.381852 -0.265824 -0.094080 -0.690313 0.240841 0.187599 0.279609 0.304204 0.239467 0.246356 0.220368 0.213359 0.176679 0.256019 0.207122 0.287646 0.236394 0.256214 0.202143 0.233994 0.212319 0.357164 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 N N N C C C C C C C C C C C C C C C C C C -0.055678 -0.064593 -0.215054 -0.038048 -0.042966 0.392468 -0.079027 0.481744 0.349360 -0.275840 0.250946 0.104282 -0.206084 -0.027433 -0.144718 0.075607 -0.068134 -0.142193 -0.003633 -0.145458 -0.009610 -0.094080 -0.041857 0.00000 -1.66065606e+00 -1.69935912e+00 -9.18249943e-05 4.07422600e+02 1.64226077e+01 2.41445194e+02 1.37672354e+01 -4.47014375e+00 1.30171058e+02 -0.0005 -0.0004 0.0007 2.3138 4.8022 10.5491 16.6423 24.1896 31.2070 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 16.5419 24.0149 31.1924 51.6080 70.2500 73.7075 87.5512 113.0283 131.0245 137.3498 167.3433 215.7403 222.9040 231.6975 241.4108 255.6658 276.2980 291.9720 314.3800 321.4276 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