Gaussian 09 GINC-KIMIK2069 CBGUSER 000230106 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.54759999999976 0 1 AuxInfo=1/0/N:19,18,15,14,13,12,20,21,16,17,11,10,9,7,8,5,6,2,3,1,4/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;s4;s4;s14;s15s18;s2s16;s3s17;s6;s11;s12;s13;s16;s16;s17;s17;s14;s15;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11131.inp" -scrdir="/scratch/" chk=000230106.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000230106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 6 20 21 10 16 17 6 7 11 8 22 9 12 9 14 15 11 13 23 13 24 25 18 30 19 31 20 26 27 21 28 29 19 32 33 34 35 36 37 1.7876 1.7905 1.7866 1.4187 1.4882 1.4833 1.5171 1.4282 1.377 1.5114 1.1139 1.4681 1.3865 1.4313 1.3819 1.386 1.4256 1.4114 1.0881 1.4015 1.0895 1.0882 1.4093 1.0883 1.4083 1.0866 1.5326 1.1138 1.1161 1.5329 1.1154 1.1177 1.3935 1.0888 1.0896 1.1059 1.1069 1.1052 1.1085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 16 6 6 7 1 1 1 5 5 8 5 5 9 6 6 9 7 7 8 4 4 11 5 5 10 7 7 13 10 10 12 8 8 18 9 9 19 4 4 4 20 20 26 4 4 4 21 21 28 14 14 19 15 15 18 2 2 2 16 16 34 3 3 3 17 17 36 4 4 4 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 17 7 11 11 5 8 22 8 22 22 9 12 12 9 14 14 8 15 15 11 13 13 10 23 23 13 24 24 12 25 25 18 30 30 19 31 31 20 26 27 26 27 27 21 28 29 28 29 29 19 32 32 18 33 33 16 34 35 34 35 35 17 36 37 36 37 37 119.2845 119.4423 114.53 109.7466 128.3053 121.9472 110.1384 110.8057 107.3507 103.3049 112.6034 112.6622 108.5897 119.5995 131.8059 109.8921 129.0834 121.023 108.3985 131.2501 120.35 119.5417 120.6394 119.6711 118.3412 120.2514 121.4074 119.3075 120.7847 119.9075 121.1301 120.6324 118.2375 118.2792 121.1676 120.5506 118.3793 121.1779 120.4425 107.8471 111.0769 111.9713 110.0178 110.4123 105.5284 112.8322 108.648 108.9431 110.5162 110.1615 105.4574 120.8464 119.1854 119.968 121.1183 119.0913 119.7902 107.8965 108.1975 108.2272 112.1736 112.2838 107.9205 107.9506 107.995 108.0798 112.6065 112.166 107.8756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 10 10 10 17 17 17 10 10 10 16 16 16 7 7 7 11 11 11 6 6 11 11 6 6 7 7 1 1 5 5 22 22 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 4 4 13 13 4 4 11 11 7 7 24 24 8 8 30 30 9 9 31 31 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 14 14 32 32 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 11 13 11 13 20 26 27 20 26 27 21 28 29 21 28 29 1 8 22 1 8 22 9 12 9 12 10 23 10 23 9 14 9 14 9 14 8 15 8 15 13 24 13 24 7 15 7 15 18 30 18 30 19 31 19 31 5 23 5 23 12 25 12 25 10 25 10 25 19 32 19 32 18 33 18 33 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 15 33 15 33 -169.0245 15.4089 -19.353 165.0805 -96.9526 142.4175 24.7157 111.9531 -8.6768 -126.3787 -71.0216 166.0615 51.6542 80.0237 -42.8932 -157.3005 -120.9465 -2.5556 119.269 59.4068 177.7976 -60.3778 1.7464 -178.9609 -178.5803 0.7125 179.1532 -0.8142 -0.455 179.5776 120.4023 -60.0542 2.4769 -177.9796 -119.3082 60.2353 -0.1294 179.4289 -179.3044 0.2539 -0.4533 179.7615 178.6474 -1.1378 -1.5455 178.8393 178.868 -0.7472 -178.899 1.6849 0.6001 -178.816 -179.1441 0.6555 0.3703 -179.8301 -175.6461 4.3209 -0.0361 179.9308 175.8407 -4.2248 0.2799 -179.7856 -0.0275 -179.9635 179.7596 -0.1764 -0.1071 -179.9469 179.3127 -0.5271 0.1192 179.9339 -179.6819 0.1328 179.0454 -61.8772 59.8654 -59.663 59.4145 -178.8429 56.4154 175.4929 -62.7645 -177.814 -58.6923 63.2234 -55.9447 63.1769 -174.9073 60.1938 179.3155 -58.7688 -0.258 179.9286 179.5805 -0.2329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 71362 LenC2= 12034 LenP2D= 37214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.76D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00329 0.00333 0.00439 0.00646 0.00757 0.00882 0.01334 0.01521 0.01574 0.01708 0.01809 0.01884 0.01953 0.01990 0.02035 0.02079 0.02084 0.02122 0.02138 0.02167 0.02174 0.02193 0.02275 0.02608 0.04075 0.04480 0.04654 0.04769 0.05383 0.05467 0.05530 0.05743 0.05754 0.07351 0.09010 0.09158 0.09469 0.12730 0.12806 0.13958 0.15030 0.15749 0.15978 0.15998 0.16000 0.16000 0.16006 0.16014 0.16098 0.16153 0.16221 0.18356 0.19417 0.21996 0.22052 0.22294 0.22462 0.22601 0.23198 0.23360 0.23989 0.24231 0.24577 0.24673 0.25005 0.25029 0.26975 0.27151 0.29232 0.29298 0.30040 0.30523 0.31991 0.32140 0.32207 0.32314 0.32438 0.32852 0.32964 0.33064 0.33130 0.33626 0.34857 0.34872 0.34885 0.34911 0.34963 0.35026 0.35149 0.35242 0.35958 0.36296 0.38709 0.39949 0.41494 0.42168 0.43015 0.43601 0.44249 0.45615 0.46930 0.47007 0.48382 0.49458 0.55305 RFO step: Lambda=-2.88919723D-07. 1 2 0.00125604 0.00000091 0.00000050 0.00000020 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 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 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 3.65203 3.57379 3.57262 2.67160 2.78321 2.78433 2.86661 2.69392 2.64141 2.86274 2.08056 2.79001 2.66134 2.70194 2.65126 2.66492 2.70753 2.70679 2.06616 2.66585 2.07032 2.06660 2.68108 2.06979 2.67722 2.07048 2.91177 2.08685 2.08675 2.91246 2.08713 2.08667 2.67688 2.06982 2.07091 2.07892 2.07744 2.07902 2.07732 2.11974 2.12067 2.04277 1.90872 2.24217 2.13230 1.93766 1.94892 1.76629 1.81440 2.00081 2.00056 1.89867 2.07329 2.31119 1.90982 2.25844 2.11483 1.89313 2.29441 2.09559 2.10847 2.11289 2.06182 2.08507 2.07877 2.11891 2.09093 2.11267 2.07958 2.12291 2.10000 2.06027 2.07112 2.10775 2.10419 2.07287 2.11267 2.09764 1.93722 1.90569 1.93685 1.90310 1.92036 1.85865 1.94003 1.90384 1.93695 1.90200 1.91968 1.85921 2.10120 2.09228 2.08970 2.11076 2.08706 2.08537 1.90688 1.84765 1.84923 1.96031 1.96420 1.92831 1.90405 1.84792 1.84906 1.95805 1.96868 1.92859 -3.07737 0.06021 0.06049 -3.08512 -1.48012 2.70460 0.66108 1.66505 -0.43341 -2.47694 -1.48337 2.70215 0.65901 1.65464 -0.44302 -2.48617 -2.10348 -0.00558 2.19173 1.03705 3.13495 -0.95093 0.00127 -3.13351 -3.13934 0.00907 3.13609 -0.03665 -0.00669 3.10375 2.09829 -1.05837 0.00802 3.13454 -2.18945 0.93707 0.00393 -3.12543 3.13743 0.00808 -0.00339 3.13296 -3.13624 0.00011 -0.00756 3.12344 -3.13554 -0.00454 -3.12262 0.03569 0.00236 -3.12252 3.13244 -0.00742 0.00426 -3.13559 3.13648 0.02677 -0.00121 -3.11092 -3.13091 0.01253 0.00676 -3.13298 -0.00444 3.13535 -3.14088 -0.00110 -0.00003 -3.13775 3.12488 -0.01284 -0.00199 3.13888 3.13789 -0.00443 3.11913 -1.11934 1.07010 -1.06405 0.98066 -3.11308 0.96842 3.01313 -1.08061 -3.12347 -1.08158 1.11002 -1.02472 1.01717 -3.07442 1.00742 3.04931 -1.04228 -0.00015 -3.14101 3.13758 -0.00329 0.00017 -0.00007 -0.00005 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00014 0.00011 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00016 -0.00016 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00017 -0.00015 -0.00002 -0.00011 -0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00008 0.00004 -0.00012 0.00000 0.00000 0.00000 -0.00017 -0.00015 -0.00005 0.00000 0.00016 0.00018 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 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0.00023 0.00006 0.00011 0.00025 0.00008 -0.00010 0.00000 -0.00019 -0.00019 -0.00009 -0.00028 -0.00007 0.00003 -0.00016 0.00000 0.00003 0.00004 0.00007 0.00107 -0.00045 -0.00033 -0.00003 0.00006 0.00014 -0.00018 -0.00007 0.00001 -0.00015 -0.00001 0.00000 0.00004 -0.00008 0.00002 0.00005 -0.00005 0.00007 -0.00002 -0.00009 -0.00002 0.00003 -0.00007 -0.00004 -0.00010 -0.00002 0.00020 0.00008 -0.00003 0.00023 -0.00001 -0.00008 0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00034 0.00015 0.00019 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00058 0.00010 0.00025 0.00021 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00007 0.00001 0.00003 -0.00004 0.00032 -0.00028 -0.00003 -0.00002 -0.00007 0.00008 -0.00003 0.00005 -0.00002 0.00004 -0.00001 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00019 0.00026 0.00011 -0.00021 -0.00012 0.00018 0.00010 0.00003 -0.00001 -0.00013 0.00008 -0.00008 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00012 0.00003 0.00010 -0.00036 0.00016 -0.00003 0.00023 -0.00005 0.00003 -0.00022 -0.00008 0.00010 0.00133 0.00216 -0.00110 -0.00027 -0.00097 -0.00076 -0.00119 0.00136 0.00157 0.00114 -0.00023 -0.00015 -0.00007 -0.00256 -0.00249 -0.00241 -0.00012 -0.00006 0.00044 -0.00015 -0.00008 0.00042 0.00004 0.00024 0.00006 0.00026 0.00015 0.00008 0.00013 0.00006 0.00013 0.00014 0.00006 0.00007 -0.00047 -0.00046 0.00000 -0.00006 -0.00024 -0.00029 -0.00028 -0.00042 -0.00002 -0.00017 -0.00003 0.00001 -0.00004 0.00001 0.00001 0.00017 0.00001 0.00017 0.00005 0.00011 -0.00001 0.00005 0.00033 0.00040 -0.00048 -0.00041 -0.00035 0.00016 0.00047 0.00097 -0.00009 -0.00058 0.00005 -0.00044 -0.00003 0.00007 -0.00019 -0.00009 -0.00001 0.00005 -0.00007 -0.00001 0.00019 0.00009 -0.00012 0.00025 0.00015 -0.00005 0.00027 0.00017 -0.00003 0.00059 0.00054 0.00044 0.00061 0.00056 0.00046 0.00048 0.00044 0.00034 0.00003 -0.00003 -0.00007 -0.00013 0.00122 -0.00062 -0.00048 -0.00005 -0.00005 0.00007 -0.00019 -0.00009 0.00000 -0.00016 -0.00004 0.00000 0.00003 -0.00009 0.00001 0.00003 -0.00002 0.00007 -0.00004 -0.00007 -0.00002 0.00002 -0.00006 -0.00003 -0.00008 -0.00002 0.00019 0.00009 -0.00003 0.00022 0.00000 -0.00008 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00026 0.00018 0.00007 -0.00003 0.00000 0.00004 -0.00015 -0.00015 -0.00062 0.00010 0.00041 0.00039 -0.00002 0.00000 0.00002 -0.00005 -0.00002 0.00007 0.00000 0.00004 -0.00004 0.00030 -0.00025 -0.00005 -0.00001 -0.00003 0.00003 -0.00003 0.00005 -0.00002 0.00005 -0.00001 -0.00003 -0.00004 0.00006 -0.00002 0.00000 0.00003 -0.00003 -0.00010 0.00024 0.00000 -0.00018 -0.00012 0.00018 -0.00001 0.00004 -0.00003 -0.00018 0.00017 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00001 0.00018 0.00011 0.00015 -0.00036 0.00004 -0.00008 0.00031 0.00004 0.00008 -0.00030 -0.00011 0.00003 0.00133 0.00220 -0.00030 0.00057 -0.00035 -0.00021 -0.00057 0.00121 0.00135 0.00099 -0.00105 -0.00084 -0.00086 -0.00261 -0.00241 -0.00243 0.00023 0.00003 0.00087 0.00019 -0.00001 0.00082 -0.00001 0.00026 0.00003 0.00030 0.00016 0.00011 0.00011 0.00006 -0.00024 -0.00025 -0.00004 -0.00005 -0.00089 -0.00090 -0.00002 0.00001 -0.00034 -0.00031 -0.00027 -0.00041 0.00007 -0.00006 0.00004 0.00002 0.00004 0.00002 0.00000 0.00012 -0.00001 0.00011 -0.00004 0.00001 -0.00002 0.00004 0.00032 0.00037 -0.00052 -0.00047 -0.00029 0.00018 0.00055 0.00102 -0.00015 -0.00061 -0.00002 -0.00048 -0.00002 0.00003 -0.00013 -0.00008 -0.00001 0.00002 -0.00006 -0.00003 0.00023 0.00027 -0.00010 0.00034 0.00038 0.00001 0.00039 0.00042 0.00005 0.00048 0.00054 0.00025 0.00041 0.00047 0.00018 0.00041 0.00047 0.00018 0.00002 -0.00001 -0.00003 -0.00006 3.65325 3.57317 3.57215 2.67155 2.78316 2.78440 2.86641 2.69383 2.64142 2.86258 2.08052 2.79001 2.66137 2.70185 2.65127 2.66495 2.70751 2.70686 2.06612 2.66577 2.07030 2.06661 2.68102 2.06976 2.67714 2.07046 2.91196 2.08694 2.08672 2.91268 2.08713 2.08659 2.67692 2.06980 2.07090 2.07893 2.07745 2.07904 2.07730 2.11948 2.12085 2.04285 1.90869 2.24216 2.13233 1.93751 1.94877 1.76567 1.81450 2.00122 2.00095 1.89865 2.07329 2.31121 1.90977 2.25842 2.11489 1.89313 2.29444 2.09555 2.10877 2.11264 2.06177 2.08506 2.07875 2.11894 2.09090 2.11271 2.07956 2.12296 2.09998 2.06024 2.07108 2.10781 2.10417 2.07287 2.11270 2.09762 1.93712 1.90593 1.93685 1.90291 1.92024 1.85883 1.94002 1.90389 1.93692 1.90182 1.91984 1.85921 2.10118 2.09226 2.08973 2.11078 2.08702 2.08539 1.90707 1.84776 1.84939 1.95995 1.96424 1.92822 1.90436 1.84796 1.84914 1.95775 1.96857 1.92863 -3.07603 0.06240 0.06019 -3.08456 -1.48047 2.70439 0.66050 1.66626 -0.43206 -2.47595 -1.48442 2.70131 0.65814 1.65203 -0.44543 -2.48859 -2.10325 -0.00554 2.19260 1.03723 3.13494 -0.95010 0.00126 -3.13325 -3.13931 0.00937 3.13625 -0.03655 -0.00658 3.10381 2.09805 -1.05862 0.00798 3.13449 -2.19034 0.93617 0.00391 -3.12542 3.13709 0.00776 -0.00366 3.13255 -3.13617 0.00005 -0.00752 3.12345 -3.13549 -0.00452 -3.12262 0.03580 0.00235 -3.12241 3.13240 -0.00741 0.00424 -3.13556 3.13679 0.02714 -0.00174 -3.11138 -3.13121 0.01270 0.00732 -3.13196 -0.00459 3.13474 -3.14090 -0.00158 -0.00005 -3.13772 3.12475 -0.01292 -0.00199 3.13891 3.13783 -0.00446 3.11936 -1.11908 1.06999 -1.06371 0.98104 -3.11308 0.96881 3.01355 -1.08056 -3.12299 -1.08104 1.11027 -1.02430 1.01764 -3.07423 1.00783 3.04978 -1.04210 -0.00012 -3.14102 3.13755 -0.00334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000027 0.005664 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.443729e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 6 20 21 10 16 17 6 7 11 8 22 9 12 9 14 15 11 13 23 13 24 25 18 30 19 31 20 26 27 21 28 29 19 32 33 34 35 36 37 1.9326 1.8912 1.8906 1.4138 1.4728 1.4734 1.5169 1.4256 1.3978 1.5149 1.101 1.4764 1.4083 1.4298 1.403 1.4102 1.4328 1.4324 1.0934 1.4107 1.0956 1.0936 1.4188 1.0953 1.4167 1.0957 1.5408 1.1043 1.1043 1.5412 1.1045 1.1042 1.4165 1.0953 1.0959 1.1001 1.0993 1.1002 1.0993 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 10 16 6 6 7 1 1 1 5 5 8 5 5 9 6 6 9 7 7 8 4 4 11 5 5 10 7 7 13 10 10 12 8 8 18 9 9 19 4 4 4 20 20 26 4 4 4 21 21 28 14 14 19 15 15 18 2 2 2 16 16 34 3 3 3 17 17 36 4 4 4 5 5 5 6 6 6 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 16 17 17 7 11 11 5 8 22 8 22 22 9 12 12 9 14 14 8 15 15 11 13 13 10 23 23 13 24 24 12 25 25 18 30 30 19 31 31 20 26 27 26 27 27 21 28 29 28 29 29 19 32 32 18 33 33 16 34 35 34 35 35 17 36 37 36 37 37 121.4521 121.5054 117.0421 109.3615 128.4668 122.1717 111.0197 111.6651 101.2011 103.9576 114.6381 114.6236 108.786 118.7909 132.4217 109.4247 129.3991 121.1706 108.4681 131.4598 120.0685 120.8064 121.0594 118.1338 119.4657 119.105 121.4045 119.8014 121.0468 119.1511 121.634 120.321 118.0449 118.6665 120.7652 120.5614 118.767 121.047 120.186 110.9947 109.1882 110.973 109.0394 110.0284 106.4926 111.1556 109.0822 110.9789 108.9767 109.9895 106.5248 120.3896 119.8788 119.7312 120.9374 119.5796 119.4831 109.2563 105.8628 105.9533 112.3174 112.5403 110.4839 109.0942 105.8781 105.9434 112.188 112.7971 110.5003 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 17 17 10 10 10 17 17 17 10 10 10 16 16 16 7 7 7 11 11 11 6 6 11 11 6 6 7 7 1 1 5 5 22 22 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 4 4 13 13 4 4 11 11 7 7 24 24 8 8 30 30 9 9 31 31 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 14 14 32 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 11 13 11 13 20 26 27 20 26 27 21 28 29 21 28 29 1 8 22 1 8 22 9 12 9 12 10 23 10 23 9 14 9 14 9 14 8 15 8 15 13 24 13 24 7 15 7 15 18 30 18 30 19 31 19 31 5 23 5 23 12 25 12 25 10 25 10 25 19 32 19 32 18 33 18 33 2 34 35 2 34 35 2 34 35 3 36 37 3 36 37 3 36 37 15 33 15 -176.3201 3.4496 3.4657 -176.7646 -84.8046 154.9623 37.8769 95.4004 -24.8327 -141.9181 -84.9908 154.8219 37.7582 94.8041 -25.3832 -142.4469 -120.5205 -0.3195 125.5771 59.4184 179.6194 -54.484 0.0727 -179.5368 -179.8708 0.5197 179.6848 -2.1001 -0.3833 177.8318 120.2233 -60.6404 0.4593 179.5957 -125.4464 53.69 0.225 -179.0737 179.7614 0.4628 -0.1942 179.5053 -179.6934 0.0061 -0.4329 178.9597 -179.653 -0.2603 -178.9131 2.0447 0.135 -178.9072 179.4755 -0.425 0.2442 -179.6564 179.7069 1.534 -0.0694 -178.2423 -179.3882 0.7178 0.3875 -179.5065 -0.2542 179.6422 -179.9593 -0.063 -0.0018 -179.78 179.0424 -0.7358 -0.1137 179.8447 179.7877 -0.2539 178.7128 -64.1337 61.3121 -60.9658 56.1876 -178.3666 55.4864 172.6398 -61.9144 -178.9617 -61.9701 63.5992 -58.7119 58.2796 -176.1511 57.7209 174.7124 -59.7183 -0.0083 -179.9668 179.7703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.297453 2.973154 3.464525 3.943943 1.095566 2.167036 5.439749 3.218707 4.948177 5.962802 5.566875 4.629986 5.216642 6.615843 5.358308 5.036600 0.000000 6.445735 3.939880 6.800945 2.727001 3.889515 5.388829 3.416673 5.761620 4.777838 2.197556 3.456707 2.153305 1.093596 7.110871 5.472612 2.574045 4.195252 7.588965 6.879906 2.905080 4.995683 5.993221 4.384785 2.458554 0.000000 7.603484 2.973677 4.557076 2.111353 5.784180 7.162147 6.143837 8.135978 7.614927 3.382929 4.552602 5.353640 3.953406 9.532434 8.644384 1.104315 2.569807 10.371220 9.974292 2.168844 3.138705 7.507343 4.723046 5.985400 3.617304 0.000000 7.143842 2.937751 5.708009 2.133731 5.026023 6.510866 5.009658 7.211383 6.451615 2.710054 4.091530 3.982898 2.655113 8.601846 7.310106 1.104261 3.369964 9.259165 8.688304 2.181529 3.950947 7.046209 4.649886 4.436130 2.067763 1.769545 0.000000 6.810267 4.595378 2.947682 2.110637 5.336058 6.437803 6.155895 7.690147 7.540839 3.382493 3.948917 5.819631 4.555313 9.019843 8.780189 2.570341 1.104464 10.078493 9.968702 3.142838 2.168461 6.468790 3.632456 6.711728 4.710781 2.319109 3.592062 0.000000 5.300604 5.732187 2.953882 2.134292 3.978059 4.871742 5.037695 6.215413 6.284357 2.711108 2.650315 5.072995 4.094809 7.481464 7.611001 3.372163 1.104218 8.625281 8.676669 3.957754 2.181319 4.778199 2.082718 6.096114 4.642589 3.592836 4.230846 1.770001 0.000000 3.378988 11.528526 9.310581 8.015582 4.315453 2.934009 4.533686 2.177177 3.463035 6.759950 5.553446 5.922463 6.883889 1.095286 3.957823 9.276788 8.315271 2.189246 3.454777 9.847781 8.456350 3.038942 5.752945 6.425185 7.923817 10.067873 9.282597 9.345636 7.719028 0.000000 5.917967 8.925720 10.173142 6.947268 4.285188 4.590382 2.957582 3.461274 2.186987 5.583922 5.427501 3.211558 4.615547 3.958227 1.095651 7.528094 8.059991 3.455773 2.183693 7.813306 8.570626 5.361505 6.395884 2.719116 5.148504 8.548438 7.075767 8.943429 7.947910 5.053430 0.000000 5.515108 12.482543 11.437591 9.485412 5.792477 4.804967 5.371650 3.422227 3.918936 8.104620 7.178948 6.528872 7.791224 2.181938 3.452323 10.542633 10.086836 1.095300 2.178349 10.993728 10.332732 5.142869 7.665295 6.620141 8.680541 11.451354 10.350728 11.105275 9.609966 2.521355 4.352773 0.000000 6.479537 11.371220 11.785717 9.050051 5.773108 5.401219 4.789318 3.904222 3.426814 7.640027 7.122484 5.503715 6.905439 3.448342 2.177348 9.820184 9.974729 2.176142 1.095879 10.145440 10.369334 6.002132 7.904636 5.195143 7.568578 10.813904 9.439767 10.931302 9.693295 4.354471 2.508599 2.499099 0.000000 8.277426 2.433952 5.682649 2.808382 5.987067 7.328782 6.275119 8.236308 7.690145 3.774651 4.869812 5.485357 4.197937 9.600763 8.660915 2.207226 3.242538 10.392895 9.971602 1.100115 4.590507 7.418906 5.103594 6.052747 3.856483 2.513987 3.109180 2.735675 3.677854 10.155745 8.540944 11.459805 10.780934 0.000000 7.798460 2.434731 6.637725 2.789451 5.181154 6.616256 5.089707 7.243332 6.459103 3.120989 4.373325 4.081738 2.935333 8.595897 7.250076 2.209388 3.883364 9.201462 8.604752 1.099334 5.173463 6.869262 4.976411 4.455604 2.404465 3.103821 2.567711 3.865254 4.259294 9.297319 6.990845 10.278023 9.323193 1.806994 0.000000 6.216916 5.694604 2.433652 2.793316 5.443245 6.459909 6.250443 7.674349 7.562429 3.755148 4.177155 5.987039 4.844919 8.960797 8.785659 3.221932 2.205984 10.013541 9.932031 4.578163 1.100170 6.786519 3.849669 6.863360 5.055511 2.722336 3.645556 2.524458 3.109351 9.260506 8.974253 11.016692 10.888663 4.689700 5.291763 0.000000 4.455816 6.672682 2.433988 2.814472 4.085745 4.859703 5.124153 6.157174 6.277510 3.150377 2.948398 5.245576 4.404243 7.370032 7.586878 3.906853 2.212829 8.511542 8.600906 5.194125 1.099268 5.164293 2.403325 6.246889 4.990326 3.885848 4.284716 3.105084 2.557433 7.573332 7.956650 9.468764 9.612998 5.322216 5.603862 1.807165 0.000000 0.3046455 0.1197673 0.0877991 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= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 14535 NPrTT= 71362 LenC2= 11935 LenP2D= 36799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2090.85176782613 -2090.93624071537 -0.084472889240 -2091.08618793983 -0.149947224462 -2091.08658264548 -0.000394705645 -2091.11585256868 -0.029269923202 -2091.11684582463 -0.000993255947 -2091.11689011736 -0.000044292736 -2091.11692458784 -0.000034470474 -2091.11692703187 -0.000002444031 -2091.11723049491 -0.000303463041 -2091.11723615981 -0.000005664902 -2091.11723515738 0.000001002434 -2091.11723640561 -0.000001248227 -2091.11723641264 -0.000000007034 -2091.11723641321 -0.000000000575 -2091.11723641324 -0.000000000025 -2091.11723641335 -0.000000000107 -2091.11723641 17 2.084427251320e+03 -8.806441892192e+03 2.693203205812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30783259e-01 -6.18680784e-01 3.29905554e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001843245 0.042574588 -0.019850840 0.024768055 -0.027230785 -0.012416740 0.014492161 0.035161001 0.003615251 0.008412102 0.006039536 -0.016716514 -0.012513721 -0.008473731 0.002430670 0.000374418 -0.027884643 0.020032986 -0.009854545 0.012942310 0.004616286 0.009813380 -0.010028762 0.001781840 0.010662803 0.013380019 0.005792155 0.013587118 0.006217358 0.008902338 0.006911571 -0.000112992 0.000708200 0.003093206 -0.008856176 -0.004271535 0.000134907 -0.007921741 -0.002986901 -0.006726446 0.005128868 0.002559075 -0.006492716 -0.008400939 -0.003540901 -0.006487149 0.003790178 0.002320444 -0.002932462 -0.007290209 0.015789379 -0.010436370 0.009276994 0.002794458 -0.001866699 -0.013236805 -0.004877979 -0.017183828 0.015169365 0.014865654 -0.015779549 -0.024960769 -0.011317869 0.000139720 -0.000214180 -0.006708528 -0.000046800 0.002654330 0.000704648 -0.000434887 -0.003882913 -0.001518720 0.001751323 -0.002592645 0.000194584 -0.004279401 -0.001170252 0.004735415 0.002395588 0.002900227 0.005521242 -0.005599838 0.000319098 -0.004288913 0.006131168 -0.001702246 -0.006504388 -0.001459615 0.004243744 0.001549964 0.001173280 -0.005662087 -0.002093061 -0.004747642 0.000390882 -0.000107832 -0.003482985 -0.002453773 -0.001083265 -0.001332057 0.000721892 -0.003874828 0.001804241 0.002930342 -0.003092156 0.000228079 -0.000465646 0.003159041 0.003940347 -0.001299434 0.003177340 0.042574588 0.010189946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2091.13741034248 -2091.13742096258 -0.000010620092 -2091.13742057348 0.000000389099 -2091.13742108998 -0.000000516503 -2091.13742110207 -0.000000012094 -2091.13742110493 -0.000000002860 -2091.13742110517 -0.000000000236 -2091.13742110523 -0.000000000057 -2091.13742110519 0.000000000033 -2091.13742111 9 2.083562716584e+03 -8.736925997108e+03 2.658926612194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234084 IEndB= 234084 NGot= 402653184 MDV= 402506763 LenX= 402506763 LenY= 402435566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 -100.698720 -100.696153 -100.682862 -14.049425 -9.973164 -9.970041 -9.968747 -9.967463 -9.964581 -9.963786 -9.927442 -9.923302 -9.921456 -9.920430 -9.918727 -9.918477 -9.918167 -9.915247 -9.914932 -9.913562 -9.912271 -9.177310 -9.174745 -9.161281 -7.003021 -7.000475 -6.989520 -6.989259 -6.987094 -6.986955 -6.986672 -6.973589 -6.973287 -0.896035 -0.826129 -0.786230 -0.783335 -0.772324 -0.758542 -0.725238 -0.708184 -0.695810 -0.683808 -0.677556 -0.639266 -0.623396 -0.594832 -0.592547 -0.564963 -0.541380 -0.532392 -0.523717 -0.495119 -0.475741 -0.467890 -0.443457 -0.439092 -0.437601 -0.422736 -0.418492 -0.405244 -0.403967 -0.396542 -0.393546 -0.386384 -0.379089 -0.374928 -0.370056 -0.361583 -0.355491 -0.347106 -0.341417 -0.339679 -0.329381 -0.324855 -0.308177 -0.305203 -0.286775 -0.267117 -0.264798 -0.263440 -0.261026 -0.257766 -0.249036 -0.237491 -0.232908 -0.228015 -0.180064 -0.089232 -0.065597 -0.046227 -0.038809 -0.031356 -0.003997 0.001946 0.055597 0.058750 0.077157 0.077729 0.084293 0.090407 0.093277 0.097501 0.106420 0.110564 0.121068 0.124025 0.127859 0.128730 0.139810 0.145430 0.149200 0.155568 0.163230 0.166869 0.175231 0.180640 0.189530 0.195334 0.203258 0.214235 0.218627 0.222046 0.226620 0.230280 0.243819 0.251502 0.253874 0.262248 0.266676 0.267571 0.286516 0.290713 0.294669 0.301381 0.301790 0.313890 0.318345 0.321241 0.331737 0.333981 0.341956 0.349688 0.352618 0.356376 0.357924 0.364299 0.368793 0.379005 0.382419 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22402 0.97431 1.01198 1.08132 0.93519 1.80249 1.78876 1.79574 0.22799 0.22919 0.22841 0.91254 0.73634 0.82838 0.99792 0.72784 0.83125 0.74383 1.22404 0.97400 1.01230 1.08200 0.92843 1.79418 1.79276 1.80041 0.22842 0.22852 0.22793 0.80965 0.79157 0.88871 0.80581 0.78711 0.93646 0.74383 1.22404 0.97400 1.01228 1.08227 0.92798 1.79980 1.78750 1.80006 0.22798 0.22892 0.22794 0.88115 0.72464 0.88444 0.91399 0.68504 0.92858 1.15910 0.83118 0.80423 0.73804 0.93761 0.96032 1.19112 0.04289 0.13012 0.38807 1.17436 0.81366 0.75160 0.42448 0.92001 0.88777 0.78878 -0.14388 -0.16793 0.15794 1.17447 0.81384 0.71484 0.93030 0.90478 0.78692 0.86309 0.25023 0.09833 0.24099 1.17430 0.81375 0.75017 0.45672 0.90681 0.90878 0.80935 -0.06050 -0.13085 0.18143 1.17435 0.81376 0.75235 0.40202 0.91462 0.88414 0.80137 -0.12186 -0.16176 0.16644 1.17436 0.81372 0.75506 0.45231 0.91201 0.91174 0.78093 -0.06784 -0.11094 0.18398 1.17440 0.81407 0.76511 0.31095 0.82677 0.93086 0.80924 -0.09315 -0.18512 0.16360 1.17426 0.81392 0.73952 0.60128 0.91754 0.91914 0.81427 0.12707 0.20884 0.26377 1.17436 0.81398 0.74756 0.57150 0.91725 0.92734 0.77388 0.11056 0.15972 0.23139 1.17431 0.81408 0.74536 0.54540 0.92656 0.89559 0.81235 0.09248 0.11723 0.25836 1.17437 0.81401 0.75148 0.57073 0.91915 0.92982 0.76772 0.04934 0.19779 0.23549 1.17435 0.81404 0.74894 0.55208 0.91406 0.92366 0.78323 0.05929 0.18674 0.24142 1.17432 0.81424 0.73461 0.63322 0.88103 0.85670 0.90228 0.16193 0.09753 0.13361 1.17432 0.81424 0.73460 0.63344 0.94459 0.79598 0.89889 0.20646 0.05471 0.13316 1.17441 0.81416 0.75501 0.52492 0.93606 0.89444 0.77312 0.14340 -0.00316 0.22595 1.17443 0.81412 0.75682 0.52623 0.92366 0.91035 0.76267 0.05789 0.07494 0.22582 1.17449 0.81407 0.73659 0.77173 0.85705 0.81037 0.91038 0.21318 0.14566 0.15306 1.17449 0.81407 0.73628 0.77390 0.94017 0.73317 0.90554 0.27217 0.08850 0.14764 0.50708 0.19270 0.51612 0.22152 0.51584 0.24237 0.51780 0.24737 0.51350 0.23620 0.51246 0.23699 0.51352 0.23605 0.51288 0.23544 0.51475 0.22892 0.51596 0.24304 0.51542 0.25495 0.51572 0.25658 0.51064 0.22006 0.51107 0.19632 0.51063 0.22180 0.51066 0.18867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.077501 -0.056137 -0.054425 -0.182674 0.393195 -0.777788 0.190044 0.374585 0.194670 0.483264 -0.579598 -0.427535 -0.381716 -0.409894 -0.397824 -0.389458 -0.390405 -0.238320 -0.226942 -0.586588 -0.585928 0.300216 0.262362 0.241792 0.234831 0.250303 0.250553 0.250425 0.251685 0.256331 0.241001 0.229628 0.227695 0.269304 0.292610 0.267565 0.300673 0.00000 -1.71414553e-01 -8.75502248e-01 3.97253602e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4357 -2.2253 1.0097 2.4822 -142.3239 -158.8104 -144.6703 5.7194 -2.5294 5.8017 6.2776 -10.2089 3.9312 5.7194 -2.5294 5.8017 -346.2084 -122.8564 12.2258 -154.5448 -12.0186 6.8940 -43.1046 -17.5336 -0.1624 -17.0747 -10628.7764 -4210.8087 -340.4589 374.1332 -71.6935 178.0061 78.0529 -43.6209 25.6811 -2818.7498 -1869.2308 -703.7235 76.7123 -18.7429 39.3549 0 -2091.1374211 3.908E-9 3.966E-5 4.6672651,-7.5900327,2.9227676,4.2522064,-1.8805541,4.3134539 C01 [X(C17H16Cl3N1)] -0.1714146 -0.8755022 0.3972536 @ 0.000004078 0.000147415 -0.000083157 -0.000038614 0.000049413 0.000013360 -0.000020390 -0.000042505 -0.000012402 0.000015857 -0.000090404 0.000085667 -0.000028229 0.000032910 0.000004599 -0.000000811 -0.000246900 0.000110357 -0.000005424 0.000006609 -0.000001020 0.000025230 0.000018708 -0.000003246 0.000011925 0.000011672 0.000001410 -0.000009743 0.000049517 -0.000057671 -0.000013761 -0.000017910 0.000009761 0.000022015 -0.000004094 -0.000002262 0.000008599 0.000011580 0.000000578 -0.000026802 -0.000001290 0.000004301 -0.000031937 -0.000005282 -0.000009722 -0.000025776 0.000040876 -0.000085169 -0.000013880 0.000013596 -0.000002465 0.000008481 0.000022420 0.000008750 0.000027977 -0.000010524 -0.000013497 0.000010069 -0.000097103 -0.000011558 0.000043151 0.000090054 -0.000009185 -0.000001187 0.000035771 -0.000009205 -0.000030558 -0.000013178 0.000009872 0.000003588 0.000006761 -0.000001826 0.000027581 -0.000011120 0.000010803 0.000027620 0.000004404 -0.000007284 -0.000012784 -0.000000461 0.000021980 -0.000010448 -0.000003979 -0.000001815 0.000009231 -0.000008457 0.000023127 0.000007681 -0.000007241 -0.000003195 0.000000163 0.000008942 -0.000002523 0.000003820 -0.000005244 -0.000003727 -0.000000101 0.000005747 -0.000002305 -0.000000660 0.000012586 -0.000000253 -0.000006100 -0.000002928 0.000001963 0.000007925 -0.000002383 0.000005619 0.000012217 0.000002022 0.000011337 324.54759999999976 AuxInfo=1/0/N:19,18,15,14,13,12,20,21,16,17,11,10,9,7,8,5,6,2,3,1,4/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;s4;s4;s14;s15s18;s2s16;s3s17;s6;s11;s12;s13;s16;s16;s17;s17;s14;s15;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000230106 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.54759999999976 0 1 AuxInfo=1/0/N:19,18,15,14,13,12,20,21,16,17,11,10,9,7,8,5,6,2,3,1,4/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;s4;s4;s14;s15s18;s2s16;s3s17;s6;s11;s12;s13;s16;s16;s17;s17;s14;s15;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11783.inp" -scrdir="/scratch/" chk=000230106-Freq.chk nprocshared=4 mem=3GB #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 000230106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000057 0.083170 0.022986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.034300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1903.2992021147 266 604 266 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.54759999999976 AuxInfo=1/0/N:19,18,15,14,13,12,20,21,16,17,11,10,9,7,8,5,6,2,3,1,4/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;s4;s4;s14;s15s18;s2s16;s3s17;s6;s11;s12;s13;s16;s16;s17;s17;s14;s15;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.701126 0.000000 6.233530 7.342703 0.000000 5.714148 4.151500 4.151204 0.000000 2.852895 7.289441 6.075631 3.741840 0.000000 1.932571 8.773186 6.683266 5.097033 1.516942 0.000000 3.837266 7.186292 7.247096 4.275595 1.425560 2.401497 0.000000 2.862064 9.437016 8.127625 6.120970 2.388432 1.514898 2.358293 0.000000 3.846184 8.591922 8.401225 5.726360 2.359571 2.404154 1.476407 1.429807 0.000000 4.757970 4.960969 4.981056 1.413752 2.444756 3.899894 2.861908 4.779247 4.314907 0.000000 3.453595 6.337234 4.828152 2.475126 1.397776 2.625425 2.471430 3.761603 3.695749 1.432763 0.000000 5.023592 6.030209 7.354533 3.773332 2.439142 3.728165 1.408321 3.745738 2.639773 2.482219 2.848564 0.000000 5.391126 4.792629 6.352625 2.477883 2.796122 4.298244 2.438903 4.740389 3.872745 1.432371 2.457620 1.410706 0.000000 3.495589 10.815102 9.272357 7.511110 3.770233 2.638432 3.694291 1.402987 2.467648 6.179731 5.116853 5.035738 6.113694 0.000000 5.051554 9.312778 9.765005 6.875681 3.744717 3.740022 2.631640 2.460401 1.410217 5.467780 5.033602 3.360188 4.747906 2.862620 0.000000 7.061698 2.805845 4.986569 1.472810 4.962049 6.404373 5.191561 7.275875 6.667357 2.518089 3.831718 4.332292 2.922346 8.678735 7.653582 0.000000 5.729913 5.009658 2.802820 1.473405 4.316021 5.401745 5.206180 6.665132 6.562512 2.519268 2.918577 5.001154 3.834554 7.991450 7.835750 2.512627 0.000000 4.784606 11.393232 10.524709 8.417541 4.754167 3.886748 4.277912 2.427139 2.823717 7.028952 6.148880 5.438663 6.695925 1.418766 2.465190 9.454582 9.065121 0.000000 5.425191 10.712385 10.738560 8.139856 4.739449 4.306526 3.864787 2.808406 2.432855 6.726127 6.110138 4.751342 6.118831 2.460259 1.416724 9.001363 8.993068 1.416546 0.000000 8.005088 1.891170 5.980455 2.483852 5.603822 7.042257 5.700039 7.824628 7.135030 3.292627 4.581734 4.745155 3.430825 9.208102 8.022974 1.540844 3.377663 9.909296 9.381279 0.000000 5.451839 6.000738 1.890551 2.487033 4.735920 5.647466 5.715252 6.957533 6.982370 3.298554 3.432517 5.642476 4.585842 8.221213 8.280124 3.374674 1.541208 9.347695 9.368928 4.593823 0.000000 2.402839 9.099838 6.653135 5.407078 2.214900 1.100984 3.220533 2.212903 3.222360 4.346029 3.003862 4.475668 4.913730 3.015836 4.486548 6.780606 5.502732 4.335251 4.920847 7.287988 5.859642 0.000000 3.287044 6.815439 3.991442 2.741125 2.153128 2.882879 3.449833 4.270020 4.508531 2.209258 1.093363 3.941099 3.463221 5.516160 5.897707 4.208047 2.588351 6.697088 6.851567 5.012522 2.914979 2.990188 0.000000 5.901320 6.240090 8.374856 4.643417 3.444160 4.586544 2.185202 4.297453 2.973153 3.464525 3.943943 1.095566 2.167037 5.439749 3.218707 4.948178 5.962802 5.566875 4.629986 5.216642 6.615843 5.358308 5.036600 0.000000 6.445735 3.939881 6.800946 2.727002 3.889515 5.388829 3.416673 5.761620 4.777838 2.197556 3.456707 2.153305 1.093596 7.110871 5.472612 2.574045 4.195252 7.588964 6.879906 2.905080 4.995684 5.993221 4.384785 2.458554 0.000000 7.603484 2.973677 4.557076 2.111353 5.784180 7.162147 6.143837 8.135978 7.614927 3.382929 4.552602 5.353640 3.953405 9.532434 8.644384 1.104315 2.569807 10.371220 9.974292 2.168844 3.138705 7.507342 4.723046 5.985400 3.617305 0.000000 7.143842 2.937752 5.708008 2.133731 5.026024 6.510867 5.009659 7.211384 6.451615 2.710054 4.091530 3.982899 2.655114 8.601846 7.310107 1.104261 3.369964 9.259166 8.688305 2.181529 3.950947 7.046209 4.649886 4.436131 2.067764 1.769544 0.000000 6.810266 4.595379 2.947682 2.110637 5.336058 6.437803 6.155896 7.690148 7.540839 3.382494 3.948916 5.819632 4.555313 9.019843 8.780190 2.570341 1.104464 10.078493 9.968702 3.142839 2.168461 6.468790 3.632456 6.711728 4.710781 2.319109 3.592062 0.000000 5.300604 5.732187 2.953882 2.134292 3.978059 4.871742 5.037695 6.215412 6.284357 2.711109 2.650315 5.072995 4.094809 7.481464 7.611001 3.372163 1.104218 8.625281 8.676669 3.957755 2.181320 4.778198 2.082718 6.096114 4.642589 3.592836 4.230846 1.770002 0.000000 3.378988 11.528525 9.310581 8.015581 4.315453 2.934009 4.533686 2.177177 3.463035 6.759950 5.553446 5.922462 6.883888 1.095285 3.957822 9.276788 8.315270 2.189246 3.454777 9.847781 8.456349 3.038941 5.752945 6.425184 7.923817 10.067873 9.282597 9.345636 7.719027 0.000000 5.917968 8.925719 10.173142 6.947268 4.285188 4.590382 2.957582 3.461274 2.186987 5.583922 5.427501 3.211557 4.615548 3.958227 1.095652 7.528094 8.059990 3.455774 2.183694 7.813306 8.570626 5.361505 6.395884 2.719115 5.148503 8.548437 7.075768 8.943429 7.947910 5.053431 0.000000 5.515109 12.482543 11.437592 9.485411 5.792476 4.804966 5.371649 3.422226 3.918936 8.104620 7.178948 6.528871 7.791224 2.181938 3.452322 10.542633 10.086835 1.095299 2.178348 10.993728 10.332732 5.142868 7.665294 6.620140 8.680540 11.451354 10.350728 11.105274 9.609965 2.521355 4.352773 0.000000 6.479538 11.371220 11.785717 9.050051 5.773108 5.401220 4.789318 3.904222 3.426814 7.640026 7.122485 5.503715 6.905439 3.448342 2.177347 9.820185 9.974729 2.176142 1.095879 10.145440 10.369335 6.002133 7.904636 5.195143 7.568578 10.813904 9.439767 10.931302 9.693295 4.354471 2.508599 2.499098 0.000000 8.277426 2.433953 5.682649 2.808383 5.987067 7.328783 6.275120 8.236309 7.690145 3.774652 4.869812 5.485358 4.197937 9.600764 8.660916 2.207226 3.242539 10.392895 9.971603 1.100116 4.590508 7.418906 5.103595 6.052748 3.856484 2.513987 3.109181 2.735676 3.677854 10.155745 8.540944 11.459805 10.780934 0.000000 7.798460 2.434731 6.637725 2.789452 5.181154 6.616256 5.089708 7.243333 6.459103 3.120989 4.373325 4.081738 2.935333 8.595897 7.250077 2.209388 3.883364 9.201462 8.604753 1.099334 5.173463 6.869262 4.976411 4.455605 2.404465 3.103821 2.567712 3.865254 4.259294 9.297319 6.990845 10.278022 9.323193 1.806994 0.000000 6.216916 5.694605 2.433651 2.793315 5.443244 6.459909 6.250443 7.674349 7.562428 3.755147 4.177154 5.987039 4.844918 8.960797 8.785659 3.221932 2.205983 10.013541 9.932031 4.578162 1.100169 6.786518 3.849668 6.863360 5.055511 2.722336 3.645556 2.524457 3.109351 9.260505 8.974252 11.016692 10.888663 4.689700 5.291763 0.000000 4.455815 6.672683 2.433988 2.814472 4.085745 4.859703 5.124153 6.157174 6.277510 3.150378 2.948398 5.245576 4.404243 7.370033 7.586879 3.906854 2.212829 8.511542 8.600906 5.194125 1.099268 5.164293 2.403326 6.246890 4.990326 3.885848 4.284716 3.105084 2.557433 7.573331 7.956650 9.468764 9.612998 5.322217 5.603863 1.807165 0.000000 C17H16Cl3N 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 0 324.54759999999976 AuxInfo=1/0/N:19,18,15,14,13,12,20,21,16,17,11,10,9,7,8,5,6,2,3,1,4/E:(7,8)(9,10)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37ClClClNC3CC3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;s4;s4;s14;s15s18;s2s16;s3s17;s6;s11;s12;s13;s16;s16;s17;s17;s14;s15;s18;s19;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3046455 0.1197673 0.0877991 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= 14535 NPrTT= 71362 LenC2= 11935 LenP2D= 36799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 246 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2090.88260167608 -2090.94907654645 -0.066474870378 -2091.10073901937 -0.151662472919 -2091.10544570549 -0.004706686120 -2091.13521108713 -0.029765381632 -2091.13711989803 -0.001908810900 -2091.13718837323 -0.000068475204 -2091.13723121837 -0.000042845137 -2091.13723708012 -0.000005861757 -2091.13741223045 -0.000175150324 -2091.13741849178 -0.000006261327 -2091.13741738093 0.000001110841 -2091.13741877146 -0.000001390525 -2091.13741878335 -0.000000011896 -2091.13741878401 -0.000000000658 -2091.13741878414 -0.000000000130 -2091.13741878415 -0.000000000008 -2091.13741878 17 2.083562754594e+03 -8.736926070496e+03 2.658926695003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234520 IEndB= 234520 NGot= 402653184 MDV= 402506327 LenX= 402506327 LenY= 402435130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 9.42D+02 2.20D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.58D+02 2.77D+00. 111 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 7.59D-01 9.71D-02. 111 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.95D-04 1.47D-03. 85 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.01D-07 3.01D-05. 15 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.44D-11 2.44D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 3.40D-15 5.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 546 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.065 10.457 246.229 -5.790 19.763 116.463 634.902 18.725 485.574 -16.138 65.051 202.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4590S Thu Jan 4 20:30:02 2018 -100.69873 -100.69615 -100.68286 -14.04941 -9.97316 -9.97004 -9.96875 -9.96746 -9.96458 -9.96378 -9.92745 -9.92330 -9.92146 -9.92043 -9.91873 -9.91848 -9.91816 -9.91525 -9.91493 -9.91356 -9.91227 -9.17732 -9.17474 -9.16128 -7.00303 -7.00047 -6.98953 -6.98927 -6.98709 -6.98695 -6.98667 -6.97358 -6.97328 -0.89603 -0.82613 -0.78623 -0.78333 -0.77232 -0.75854 -0.72524 -0.70818 -0.69581 -0.68381 -0.67756 -0.63927 -0.62340 -0.59483 -0.59255 -0.56496 -0.54138 -0.53239 -0.52372 -0.49512 -0.47574 -0.46789 -0.44346 -0.43909 -0.43760 -0.42273 -0.41849 -0.40524 -0.40397 -0.39654 -0.39355 -0.38638 -0.37909 -0.37493 -0.37006 -0.36158 -0.35549 -0.34710 -0.34142 -0.33968 -0.32938 -0.32485 -0.30818 -0.30520 -0.28677 -0.26712 -0.26480 -0.26344 -0.26102 -0.25776 -0.24903 -0.23749 -0.23291 -0.22801 -0.18006 -0.08923 -0.06560 -0.04623 -0.03881 -0.03136 -0.00400 0.00195 0.05560 0.05875 0.07716 0.07773 0.08429 0.09041 0.09328 0.09750 0.10642 0.11056 0.12107 0.12403 0.12786 0.12873 0.13981 0.14543 0.14920 0.15557 0.16323 0.16687 0.17523 0.18064 0.18953 0.19534 0.20326 0.21424 0.21863 0.22205 0.22662 0.23028 0.24382 0.25150 0.25387 0.26225 0.26667 0.26756 0.28651 0.29070 0.29466 0.30138 0.30179 0.31390 0.31835 0.32125 0.33174 0.33397 0.34197 0.34968 0.35261 0.35638 0.35793 0.36431 0.36879 0.37901 0.38243 0.39285 0.39847 0.40167 0.40558 0.40981 0.41257 0.42157 0.42369 0.43096 0.43969 0.45093 0.45744 0.46323 0.48299 0.49467 0.49740 0.50338 0.51775 0.52456 0.52545 0.54727 0.56187 0.57916 0.59191 0.60008 0.61329 0.61990 0.63009 0.63163 0.64261 0.65385 0.67363 0.67600 0.68873 0.70230 0.70649 0.71264 0.71765 0.73709 0.74731 0.76012 0.76904 0.79050 0.80797 0.82410 0.84546 0.86551 0.87049 0.88951 0.90977 0.92305 0.93082 0.93632 0.94864 0.95789 0.97280 0.98306 0.99962 1.00560 1.01444 1.04065 1.05603 1.06358 1.08354 1.10244 1.11351 1.13280 1.13906 1.15476 1.16015 1.17941 1.19962 1.20650 1.22319 1.22801 1.27461 1.30163 1.36141 1.40199 1.44594 1.45692 1.46298 1.54804 5.89425 5.89552 5.89814 5.90069 5.91397 5.91602 5.91706 5.93217 5.94170 8.64908 8.66530 8.69754 22.26569 22.44502 22.46815 22.47899 22.52206 22.56672 22.57142 22.59045 22.60467 22.61345 22.63389 22.66348 22.69959 22.73002 22.75367 22.78854 22.81652 31.53668 217.52239 217.54089 217.57303 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl Cl N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.077496 -0.056108 -0.054430 -0.182626 0.393101 -0.777687 0.189901 0.374489 0.194775 0.483346 -0.579614 -0.427569 -0.381687 -0.409855 -0.397781 -0.389476 -0.390462 -0.238328 -0.226928 -0.586650 -0.585923 0.300218 0.262373 0.241804 0.234836 0.250290 0.250556 0.250442 0.251676 0.256326 0.240989 0.229634 0.227687 0.269318 0.292624 0.267568 0.300667 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 Cl Cl Cl N C C C C C C C C C C C C C C C C C -0.077496 -0.056108 -0.054430 -0.182626 0.393101 -0.477470 0.189901 0.374489 0.194775 0.483346 -0.317241 -0.185764 -0.146851 -0.153529 -0.156792 0.111370 0.111656 -0.008694 0.000759 -0.024708 -0.017688 0.00000 -1.06574218e-01 -8.91332743e-01 3.84653655e-01 3.70065331e+02 1.04567129e+01 2.46229469e+02 -5.79026595e+00 1.97625899e+01 1.16462842e+02 -4.5254 0.0035 0.0036 0.0039 1.7412 5.4720 21.5564 28.2008 32.3237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5303 28.1533 32.3198 37.6037 66.7073 84.6664 103.7239 110.4829 124.6213 148.6381 155.0234 193.9947 210.8572 214.0390 241.6637 276.7071 298.0522 309.9462 349.4733 380.5522 425.3473 441.8729 466.6594 492.9106 505.9090 551.6795 555.1175 580.0473 594.3517 650.3785 668.0568 670.5670 698.5805 705.1029 744.0322 755.2430 770.0732 781.9422 784.0690 789.3603 815.7315 843.2977 865.0335 882.2679 891.3547 943.8385 950.9559 965.8646 986.9873 996.2594 998.6462 1024.6589 1033.4748 1035.7321 1044.5197 1095.3450 1118.2240 1127.9669 1155.0151 1158.7945 1167.9840 1177.3139 1199.0275 1208.6153 1219.3496 1245.9907 1253.9526 1255.6487 1278.0726 1290.6632 1302.3783 1308.5531 1351.3415 1355.1237 1366.6079 1383.7951 1394.9156 1447.0913 1458.2583 1459.3735 1460.4271 1469.3947 1486.3866 1496.4639 1506.5103 1585.6205 1594.9064 1618.6137 1634.9569 3013.8246 3019.2798 3062.3666 3062.9963 3069.5838 3075.1454 3075.6248 3126.5511 3134.6350 3137.3919 3146.7619 3147.3140 3148.2168 3158.4185 3163.9256 3165.5440 11.9090 8.9159 17.9514 9.7164 5.2576 5.6120 5.7519 3.0052 2.9920 4.8773 3.8071 9.1847 4.4432 5.6029 4.0737 5.3418 5.3875 4.4614 4.1397 4.7642 3.4021 3.1467 3.3459 4.8431 5.3096 4.9644 4.4702 4.3385 3.9909 6.9363 4.1065 6.4863 5.3660 4.5741 1.9473 4.2021 3.7231 1.8518 1.1653 1.1752 1.6041 4.2135 1.6672 1.5187 4.0072 1.3788 1.4226 2.5489 1.3352 4.1845 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