Gaussian 09 GINC-KIMIK2069 CBGUSER 000228320 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,12,10,4,6,8,7,5,3,2,9,1/E:(1,2)(3,4)/CRV:13.3,14.1/rA:38O1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;s1s5s6;s5;s7;s7;s8;s8;s2;s3;s4;s4;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24792.inp" -scrdir="/scratch/" chk=000228320.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 000228320 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 16 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 4 5 7 15 4 6 8 16 17 18 9 10 19 9 20 21 11 12 22 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.2114 1.5412 1.548 1.5536 1.1197 1.5416 1.54 1.555 1.1177 1.1091 1.1057 1.5304 1.5294 1.1214 1.5119 1.1098 1.1084 1.5347 1.5363 1.1177 1.5355 1.5346 1.1178 1.0973 1.0969 1.0962 1.0957 1.0956 1.0953 1.0953 1.0955 1.0962 1.0956 1.0956 1.0957 1.0957 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 17 2 2 2 9 9 10 3 3 3 9 9 20 2 2 2 11 11 12 3 3 3 13 13 14 1 1 5 5 5 5 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 15 7 15 15 6 8 16 8 16 16 3 17 18 17 18 18 9 10 19 10 19 19 9 20 21 20 21 21 11 12 22 12 22 22 13 14 23 14 23 23 5 6 6 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.0407 111.2501 108.2738 112.4752 107.1052 107.4887 109.6553 110.9969 108.7133 111.0392 108.1776 108.1738 111.356 109.6506 110.1025 109.6194 110.268 105.6868 109.3722 114.5317 108.4462 108.4264 107.4809 108.3588 112.0463 110.4272 110.5557 109.2502 108.7365 105.6052 111.5104 110.7911 108.4464 109.1721 108.5308 108.3056 110.839 111.4821 108.3794 109.2794 108.403 108.371 121.0416 121.53 117.4178 111.2578 111.0274 112.0029 107.1086 107.9553 107.26 111.0993 111.7411 111.9661 107.1795 107.1147 107.4781 111.0772 111.6787 111.7299 107.2778 107.3773 107.4636 111.6435 111.0896 111.8176 107.242 107.5263 107.2797 111.7279 111.1198 111.9635 107.1869 107.5444 107.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 6 6 6 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 6 6 6 16 16 16 2 2 10 10 19 19 2 2 2 9 9 9 19 19 19 3 3 20 20 21 21 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 22 3 3 3 14 14 14 23 23 23 3 3 3 13 13 13 23 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 17 18 3 17 18 3 17 18 9 10 19 9 10 19 9 10 19 11 12 22 11 12 22 11 12 22 2 17 18 2 17 18 2 17 18 9 20 21 9 20 21 9 20 21 13 14 23 13 14 23 13 14 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 1 5 1 5 1 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -61.5024 177.0014 61.1261 173.155 51.6588 -64.2165 55.2518 -66.2443 177.8804 53.9013 -68.0214 170.8338 178.5415 56.6189 -64.5259 -63.5808 174.4965 53.3518 177.8577 -60.3243 58.4138 53.8853 175.7033 -65.5586 -63.7655 58.0525 176.7906 58.9733 -179.5123 -63.56 -177.9737 -56.4593 59.493 -59.1092 62.4052 178.3575 -50.7602 -172.7924 70.705 -173.7882 64.1796 -52.323 67.6549 -54.3773 -170.8799 60.4414 -177.5896 -58.4025 -177.3066 -55.3375 63.8495 -58.7474 63.2217 -177.5913 131.8496 -49.3168 -102.6265 76.2072 14.309 -166.8573 176.0948 -64.7137 55.1662 53.6575 172.849 -67.2711 -62.7124 56.4791 176.359 -132.792 48.3804 -10.0898 171.0826 104.7028 -74.1248 176.57 56.9196 -63.7105 53.8201 -65.8302 173.5396 -64.0362 176.3135 55.6833 177.6297 -62.6521 57.7508 -59.1914 60.5268 -179.0702 58.8064 178.5246 -61.0725 61.3795 -178.9628 -59.1404 -61.8689 57.7889 177.6113 -179.7909 -60.1332 59.6892 -55.7707 -175.4355 64.9337 67.0951 -52.5697 -172.2005 -174.9628 65.3725 -54.2583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8305 LenP2D= 27719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.17D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00218 0.00282 0.00306 0.00320 0.00390 0.00403 0.00426 0.00439 0.00769 0.01669 0.02244 0.03289 0.03431 0.03465 0.03594 0.03822 0.04274 0.04542 0.04602 0.04702 0.04836 0.04921 0.05024 0.05113 0.05193 0.05309 0.05326 0.05342 0.05369 0.05386 0.05426 0.05543 0.05554 0.05558 0.05569 0.05621 0.05714 0.05832 0.06210 0.08480 0.08943 0.09185 0.09764 0.11432 0.14640 0.15623 0.15696 0.15811 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16018 0.16024 0.16041 0.16059 0.16496 0.17059 0.17175 0.17482 0.19431 0.20738 0.23529 0.24761 0.25029 0.26402 0.27257 0.27652 0.28099 0.28167 0.28478 0.28912 0.29244 0.29357 0.30054 0.30145 0.30800 0.31094 0.31610 0.31738 0.31800 0.31812 0.32315 0.32729 0.32961 0.33388 0.33530 0.33984 0.34057 0.34144 0.34152 0.34163 0.34167 0.34173 0.34182 0.34186 0.34195 0.34240 0.34464 0.34602 0.34786 0.38593 0.82503 RFO step: Lambda=-2.70875085D-07. 1 2 3 0.00119942 0.00000124 0.00000000 0.00000138 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.38508 2.93400 2.96472 2.95636 2.10619 2.93435 2.94662 2.95472 2.10376 2.08418 2.09947 2.89555 2.93964 2.08876 2.88130 2.08263 2.09970 2.92827 2.92944 2.09924 2.92855 2.92837 2.10305 2.08820 2.08672 2.08698 2.08956 2.09269 2.08670 2.08987 2.09320 2.08638 2.09307 2.08964 2.08632 2.09288 2.08948 2.08597 1.93510 1.96798 1.87023 1.96879 1.85490 1.85866 1.92222 1.96080 1.88196 1.94251 1.87813 1.87468 1.98267 1.89662 1.91788 1.89539 1.90876 1.85823 1.90919 1.99182 1.90872 1.91695 1.84631 1.88508 1.95716 1.95381 1.88968 1.88111 1.89826 1.88179 1.95424 1.95295 1.88495 1.90315 1.88854 1.87728 1.95541 1.95844 1.87067 1.90657 1.88548 1.88423 2.12345 2.12431 2.03537 1.92546 1.93010 1.96240 1.87773 1.88447 1.88084 1.92757 1.93148 1.96675 1.87925 1.87486 1.88067 1.92516 1.93441 1.96535 1.87769 1.87305 1.88489 1.93169 1.92670 1.96453 1.87774 1.88535 1.87469 1.93282 1.92707 1.96375 1.87901 1.88354 1.87452 -0.98552 -3.09727 1.15904 3.07111 0.95936 -1.06752 1.03163 -1.08012 -3.10700 0.91994 -1.23525 2.93452 -3.13713 0.99087 -1.12255 -1.10671 3.02128 0.90787 3.12242 -1.01798 1.04492 0.91374 3.05653 -1.16376 -1.11443 1.02835 3.09126 0.94248 3.05493 -1.20708 3.11855 -1.05219 0.96898 -1.10224 1.01021 3.03139 -0.86641 -2.98326 1.22796 -3.05294 1.11340 -0.95856 1.18068 -0.93617 -3.00813 1.00275 -3.12820 -1.06262 -3.11560 -0.96337 1.10221 -1.06394 1.08829 -3.12932 2.21764 -0.91318 -1.86675 1.28560 0.16352 -2.96731 3.07650 -1.13151 0.97181 0.92551 3.00068 -1.17918 -1.08020 0.99497 3.09829 -2.22977 0.90105 -0.07164 3.05918 1.96404 -1.18832 3.09031 1.01103 -1.09602 0.91952 -1.15976 3.01637 -1.11749 3.08641 0.97936 -3.05997 -0.98231 1.13129 -0.88842 1.18924 -2.98035 1.15574 -3.04978 -0.93618 0.99367 3.07065 -1.11800 -1.18751 0.88947 2.98400 3.05024 -1.15597 0.93857 -1.00777 -3.08728 1.10185 1.17165 -0.90787 -3.00192 -3.06531 1.13835 -0.95570 0.00025 -0.00001 -0.00006 -0.00008 0.00002 0.00002 -0.00003 -0.00007 -0.00001 0.00002 -0.00003 -0.00008 0.00003 0.00000 -0.00006 -0.00005 0.00002 0.00006 0.00007 0.00001 0.00007 0.00004 0.00001 -0.00002 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00006 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00003 -0.00005 -0.00004 0.00005 0.00024 -0.00012 -0.00017 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00004 0.00006 -0.00012 -0.00007 -0.00013 0.00025 0.00019 -0.00018 -0.00005 -0.00026 0.00001 -0.00003 -0.00002 0.00023 0.00010 -0.00009 0.00016 -0.00024 0.00007 -0.00038 0.00050 -0.00004 0.00004 -0.00013 -0.00015 0.00002 0.00027 -0.00008 0.00003 -0.00009 0.00005 0.00012 -0.00001 -0.00010 -0.00017 0.00026 0.00010 0.00003 -0.00012 0.00004 -0.00005 -0.00001 -0.00018 -0.00010 0.00013 0.00000 0.00016 0.00000 0.00020 -0.00035 0.00032 0.00001 -0.00010 -0.00009 -0.00027 0.00018 0.00021 0.00002 -0.00010 -0.00006 -0.00003 -0.00012 -0.00008 0.00001 0.00004 0.00019 -0.00026 -0.00036 -0.00036 -0.00028 -0.00038 -0.00038 -0.00031 -0.00041 -0.00041 0.00026 0.00047 0.00037 0.00049 0.00071 0.00061 0.00037 0.00059 0.00048 -0.00022 -0.00041 -0.00014 -0.00036 -0.00055 -0.00027 -0.00024 -0.00043 -0.00016 -0.00007 -0.00015 -0.00021 -0.00001 -0.00009 -0.00014 -0.00014 -0.00022 -0.00027 0.00028 0.00014 -0.00041 0.00022 0.00008 -0.00047 0.00031 0.00017 -0.00038 0.00113 0.00115 0.00109 0.00117 0.00119 0.00114 0.00119 0.00121 0.00116 -0.00099 -0.00018 -0.00117 -0.00036 -0.00095 -0.00013 -0.00010 0.00004 -0.00003 0.00025 0.00038 0.00032 -0.00006 0.00007 0.00001 0.00078 -0.00004 0.00096 0.00015 0.00139 0.00058 -0.00125 -0.00107 -0.00109 -0.00117 -0.00099 -0.00101 -0.00142 -0.00124 -0.00126 -0.00223 -0.00231 -0.00246 -0.00236 -0.00244 -0.00259 -0.00227 -0.00235 -0.00249 0.00237 0.00234 0.00254 0.00236 0.00233 0.00252 0.00229 0.00226 0.00245 0.00174 0.00183 0.00172 0.00169 0.00177 0.00167 0.00185 0.00193 0.00182 2.38543 2.93394 2.96447 2.95603 2.10624 2.93445 2.94658 2.95440 2.10374 2.08423 2.09943 2.89536 2.93973 2.08874 2.88122 2.08247 2.09976 2.92850 2.92968 2.09927 2.92879 2.92852 2.10307 2.08818 2.08667 2.08692 2.08950 2.09266 2.08664 2.08982 2.09316 2.08634 2.09304 2.08958 2.08625 2.09285 2.08942 2.08593 1.93515 1.96823 1.87012 1.96862 1.85490 1.85864 1.92221 1.96083 1.88195 1.94255 1.87819 1.87456 1.98260 1.89649 1.91813 1.89558 1.90858 1.85818 1.90893 1.99183 1.90869 1.91694 1.84654 1.88518 1.95707 1.95397 1.88944 1.88118 1.89788 1.88229 1.95420 1.95299 1.88483 1.90301 1.88856 1.87755 1.95532 1.95848 1.87058 1.90661 1.88559 1.88421 2.12335 2.12415 2.03563 1.92555 1.93013 1.96228 1.87777 1.88442 1.88084 1.92738 1.93138 1.96688 1.87925 1.87502 1.88068 1.92536 1.93407 1.96566 1.87770 1.87295 1.88480 1.93143 1.92688 1.96474 1.87776 1.88525 1.87463 1.93279 1.92695 1.96367 1.87902 1.88358 1.87471 -0.98578 -3.09763 1.15868 3.07084 0.95898 -1.06789 1.03132 -1.08053 -3.10740 0.92020 -1.23478 2.93489 -3.13663 0.99158 -1.12194 -1.10634 3.02187 0.90835 3.12220 -1.01839 1.04479 0.91339 3.05598 -1.16403 -1.11468 1.02792 3.09109 0.94241 3.05478 -1.20728 3.11854 -1.05228 0.96884 -1.10237 1.00999 3.03111 -0.86613 -2.98312 1.22755 -3.05272 1.11348 -0.95904 1.18099 -0.93600 -3.00851 1.00388 -3.12705 -1.06153 -3.11443 -0.96217 1.10335 -1.06275 1.08950 -3.12816 2.21665 -0.91336 -1.86793 1.28524 0.16257 -2.96744 3.07641 -1.13148 0.97178 0.92576 3.00106 -1.17886 -1.08027 0.99504 3.09829 -2.22900 0.90101 -0.07067 3.05934 1.96543 -1.18775 3.08906 1.00996 -1.09711 0.91835 -1.16075 3.01537 -1.11891 3.08517 0.97810 -3.06221 -0.98462 1.12883 -0.89079 1.18680 -2.98294 1.15347 -3.05213 -0.93868 0.99604 3.07299 -1.11546 -1.18515 0.89180 2.98653 3.05253 -1.15371 0.94102 -1.00602 -3.08546 1.10357 1.17334 -0.90610 -3.00026 -3.06347 1.14028 -0.95387 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000026 0.006367 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.295578e-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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 4 5 7 15 4 6 8 16 17 18 9 10 19 9 20 21 11 12 22 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 1.2621 1.5526 1.5689 1.5644 1.1145 1.5528 1.5593 1.5636 1.1133 1.1029 1.111 1.5323 1.5556 1.1053 1.5247 1.1021 1.1111 1.5496 1.5502 1.1109 1.5497 1.5496 1.1129 1.105 1.1042 1.1044 1.1057 1.1074 1.1042 1.1059 1.1077 1.1041 1.1076 1.1058 1.104 1.1075 1.1057 1.1038 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 17 2 2 2 9 9 10 3 3 3 9 9 20 2 2 2 11 11 12 3 3 3 13 13 14 1 1 5 5 5 5 24 24 25 7 7 7 27 27 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 7 15 7 15 15 6 8 16 8 16 16 3 17 18 17 18 18 9 10 19 10 19 19 9 20 21 20 21 21 11 12 22 12 22 22 13 14 23 14 23 23 5 6 6 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.8729 112.7572 107.1564 112.8033 106.278 106.4935 110.1351 112.3456 107.8281 111.2978 107.6091 107.4114 113.5989 108.6686 109.8863 108.5976 109.3639 106.4689 109.3886 114.1228 109.3616 109.8333 105.7859 108.0074 112.137 111.945 108.2708 107.7798 108.7622 107.8185 111.9697 111.8956 107.9999 109.0425 108.2051 107.5602 112.0365 112.2106 107.1817 109.2383 108.0299 107.9582 121.6647 121.7142 116.6181 110.3206 110.5866 112.4373 107.5858 107.9719 107.7644 110.4414 110.6659 112.6865 107.6732 107.4217 107.7546 110.3036 110.8338 112.606 107.5838 107.3178 107.9964 110.6778 110.3917 112.559 107.5864 108.0226 107.4119 110.7427 110.4128 112.5145 107.6594 107.9189 107.4021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 6 6 6 8 8 8 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 6 6 6 16 16 16 2 2 10 10 19 19 2 2 2 9 9 9 19 19 19 3 3 20 20 21 21 2 2 2 12 12 12 22 22 22 2 2 2 11 11 11 22 22 22 3 3 3 14 14 14 23 23 23 3 3 3 13 13 13 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 17 18 3 17 18 3 17 18 9 10 19 9 10 19 9 10 19 11 12 22 11 12 22 11 12 22 2 17 18 2 17 18 2 17 18 9 20 21 9 20 21 9 20 21 13 14 23 13 14 23 13 14 23 1 6 1 6 1 6 24 25 26 24 25 26 24 25 26 1 5 1 5 1 5 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -56.4659 -177.4605 66.4082 175.9617 54.9672 -61.1642 59.108 -61.8865 -178.0178 52.7086 -70.7747 168.1355 -179.7442 56.7725 -64.3174 -63.41 173.1067 52.0169 178.9015 -58.326 59.8697 52.3536 175.126 -66.6783 -63.8523 58.9202 177.1159 54.0004 175.0347 -69.1604 178.6795 -60.2862 55.5187 -63.1535 57.8809 173.6857 -49.6417 -170.9284 70.3572 -174.9205 63.7929 -54.9216 67.6482 -53.6385 -172.3529 57.4534 -179.2326 -60.8837 -178.5107 -55.1968 63.1521 -60.9595 62.3544 -179.2966 127.0617 -52.3216 -106.9571 73.6597 9.3689 -170.0143 176.2706 -64.831 55.6804 53.0279 171.9263 -67.5623 -61.8911 57.0073 177.5187 -127.7567 51.6263 -4.1046 175.2783 112.5312 -68.0859 177.0617 57.9276 -62.7975 52.6846 -66.4495 172.8255 -64.0276 176.8383 56.1132 -175.3235 -56.2821 64.8179 -50.9029 68.1386 -170.7614 66.2192 -174.7393 -53.6393 56.9331 175.9352 -64.0567 -68.0394 50.9627 170.9708 174.7659 -66.2321 53.776 -57.7407 -176.8883 63.1313 67.1304 -52.0172 -171.9976 -175.6296 65.2228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,10,4,6,8,7,5,3,2,9,1/E:(1,2)(3,4)/CRV:13.3,14.1/rA:38O1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;s1s5s6;s5;s7;s7;s8;s8;s2;s3;s4;s4;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.514787 0.000000 3.538829 2.546049 0.000000 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6.444399 4.766399 6.471945 2.195135 6.066355 6.908035 7.935422 6.243048 1.105788 2.699214 5.765701 3.787834 3.728008 4.223113 7.426260 4.979223 4.889840 6.564346 2.550695 7.647489 7.547326 6.195244 8.616121 8.117857 8.408271 7.169908 6.327757 5.401780 1.785965 0.000000 6.450070 4.230741 2.898333 2.781839 5.331539 4.340650 4.862871 2.221099 5.346459 5.795565 6.363167 4.520110 1.104032 3.506586 4.500309 3.247025 2.156757 2.921521 6.278946 4.910585 4.495767 4.949431 2.501204 6.693737 6.255004 5.160638 6.953785 6.613453 6.925892 5.409866 4.707880 3.634822 1.789509 1.781092 0.000000 5.108424 5.327043 2.825482 4.277896 5.644626 3.346517 6.729944 2.200812 4.610724 6.449423 7.866695 6.970255 2.837334 1.107505 5.199863 2.604992 4.465666 4.792860 6.449330 2.885119 3.898544 7.081892 3.098598 6.874098 7.372752 6.037421 8.815863 7.797640 8.104061 8.063607 6.805260 6.550437 2.708248 3.104400 3.881612 0.000000 6.232546 6.112266 3.542212 4.777453 6.435552 4.058945 7.371473 2.195254 5.543998 6.878971 8.680771 7.582659 2.707568 1.105703 6.262290 3.803617 4.927533 4.918790 7.396406 3.770605 4.142970 7.479510 2.542875 7.310579 7.774370 6.204401 9.552202 8.809981 8.900029 8.618839 7.630182 6.960989 3.128681 2.408350 3.705963 1.786649 0.000000 4.716371 5.382670 2.893405 4.326124 5.308619 2.729133 6.802580 2.220318 4.180193 5.740623 7.933807 7.352595 3.507234 1.103847 5.563863 3.256610 4.847678 4.493111 6.207387 2.190406 2.828492 6.924545 2.505188 5.978962 6.751005 5.195404 8.901904 8.054784 7.963051 8.416755 7.421276 6.946839 3.883460 3.705089 4.384641 1.788102 1.780763 0.000000 0.8428748 0.4690353 0.3373700 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8277 LenP2D= 27548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.20D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.774189930076 -583.932002488009 -0.157812557933 -584.141650203562 -0.209647715553 -584.163463583521 -0.021813379959 -584.195550814263 -0.032087230742 -584.196030735756 -0.000479921493 -584.196051558934 -0.000020823178 -584.196052815216 -0.000001256282 -584.196085547113 -0.000032731897 -584.196085871672 -0.000000324558 -584.196085765688 0.000000105984 -584.196085908470 -0.000000142782 -584.196085910722 -0.000000002252 -584.196085910889 -0.000000000166 -584.196085910850 0.000000000039 -584.196085911 15 5.816087570815e+02 -3.327638952537e+03 1.176491114410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.01066000e-02 -1.17675780e+00 -6.32937156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 1 1 1 1 1 1 0.004065861 0.066559820 0.039634349 0.002218240 -0.006610053 -0.002990174 -0.003284390 -0.005724636 -0.007475192 -0.000611395 -0.005376697 0.007663854 0.005857014 0.003320857 0.012391323 -0.011418472 0.002936386 0.001595011 0.000471255 -0.000293641 0.000230398 -0.000293515 -0.000307861 0.001975550 0.002008699 -0.048225828 -0.029296905 0.003532220 -0.000483509 -0.007897305 0.003301112 0.001697878 -0.003647400 -0.000681856 -0.003070306 -0.004026132 0.000166929 -0.003398122 -0.004017067 -0.003153459 0.002443761 -0.003698849 0.000277289 -0.000858707 -0.003769913 -0.000114928 -0.000486271 -0.003343862 0.000194243 0.006075295 0.000579777 -0.001031370 0.001016806 -0.002448215 -0.009694910 -0.000102035 -0.004271698 0.006351876 0.000838441 -0.000170132 0.001000700 -0.003247485 -0.002502275 -0.000812899 -0.000326501 0.004389635 0.001185140 0.000446431 0.003524229 -0.000335116 0.004984340 -0.000173730 0.004560256 -0.001847299 -0.001443563 -0.003418365 -0.001300692 -0.003903597 0.004871406 -0.004375531 -0.001891319 -0.001946330 0.000198089 0.007374089 0.002136305 0.005414745 -0.002053648 0.005605340 -0.003488301 -0.002224851 -0.000331726 0.001432651 0.007723778 -0.002295945 -0.004089820 -0.001796245 -0.000128842 0.000892556 0.007699606 -0.005780850 -0.002212246 -0.002756462 0.002512788 -0.004208411 -0.002018999 0.001088717 -0.000491603 0.007554532 -0.005159180 -0.003393963 -0.002485393 -0.000911841 0.005661460 -0.002033201 0.066559820 0.009773913 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.205141642961 -584.205156302958 -0.000014659997 -584.205156334606 -0.000000031648 -584.205156349429 -0.000000014823 -584.205156368367 -0.000000018938 -584.205156370160 -0.000000001793 -584.205156370169 -0.000000000010 -584.205156370184 -0.000000000014 -584.205156370 8 5.809904854485e+02 -3.303756511977e+03 1.164935833772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 402653184 MDV= 244702010 LenX= 244702010 LenY= 244666225 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= 17766 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 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 -18.746148 -9.977311 -9.908655 -9.906386 -9.905962 -9.905054 -9.905039 -9.896442 -9.892759 -9.892207 -9.883722 -9.883720 -9.882582 -9.882141 -0.940091 -0.768815 -0.735346 -0.704684 -0.677559 -0.654767 -0.613739 -0.613409 -0.604207 -0.560065 -0.543842 -0.502301 -0.491089 -0.461892 -0.435051 -0.420396 -0.404602 -0.394524 -0.388803 -0.384198 -0.380198 -0.374861 -0.355101 -0.351491 -0.345603 -0.344755 -0.339431 -0.332489 -0.325477 -0.316096 -0.310051 -0.306608 -0.302565 -0.297041 -0.290536 -0.286471 -0.277736 -0.271606 -0.261185 -0.259347 -0.186298 -0.058082 0.067985 0.080244 0.082263 0.087661 0.097988 0.102636 0.104332 0.111906 0.117226 0.121274 0.129935 0.131029 0.140172 0.142824 0.149564 0.152970 0.155927 0.158160 0.159675 0.164658 0.169048 0.175994 0.183532 0.184279 0.189438 0.198151 0.205076 0.207053 0.212446 0.214516 0.220517 0.227160 0.232095 0.244673 0.250626 0.257427 0.265064 0.280203 0.287430 0.291180 0.302312 0.306970 0.314711 0.326785 0.331320 0.340079 0.343331 0.352372 0.353115 0.359936 0.371610 0.378820 0.395277 0.402819 0.410038 0.415921 0.427470 0.437838 0.439632 0.472830 0.478062 0.482666 0.492503 0.495285 0.503986 0.515208 0.523883 0.537253 0.561699 0.565913 0.586045 0.593059 0.627680 0.661512 0.715729 0.733726 0.762045 0.792013 0.828873 0.847991 0.856908 0.874674 0.897558 0.934315 0.937072 0.942318 0.967544 0.998669 1.025909 1.036179 1.044849 1.054275 1.061216 1.074611 1.081516 1.087923 1.098752 1.105051 1.109946 1.125570 1.131454 1.141790 1.160676 1.165214 1.190525 1.197883 1.221745 1.226935 1.260119 1.270317 1.299943 1.322524 1.359275 1.378187 1.432282 1.527437 1.551811 1.672826 22.421118 22.536911 22.553646 22.610108 22.613789 22.642670 22.649377 22.656052 22.663601 22.683919 22.688844 22.710317 22.719692 41.546601 29.117033 15.955572 15.958914 15.958672 15.959612 15.956528 15.959373 15.954821 15.956730 15.956357 15.956650 15.956922 15.956764 15.956787 2.632740 1.324890 1.324762 1.405224 1.393545 1.444344 1.348704 1.343934 1.458560 1.366125 1.413062 1.190970 1.310968 1.317557 1.021889 1.048008 1.006988 1.081381 1.142660 1.028405 1.080220 1.227309 1.436584 1.349631 1.083903 1.230999 1.031594 1.072811 1.191503 1.168551 1.306449 1.241467 1.309446 1.370536 1.257191 1.319821 1.154654 1.246873 1.492286 1.461485 2.296480 2.077374 1.082852 1.020785 1.064052 1.116138 1.042021 1.007372 1.111745 1.083205 1.060164 0.963798 1.081379 1.013775 1.088433 1.126606 1.214212 1.196456 1.156124 1.094984 1.218321 1.100173 1.129675 1.183106 1.392280 1.334074 1.135457 1.078043 1.244874 1.236982 1.349808 1.321297 1.270983 1.379686 1.391233 1.630476 1.535864 1.483399 1.489950 1.499322 1.416420 1.546510 1.570946 1.618793 1.421611 1.454841 1.369180 1.393327 1.647978 1.740766 1.712809 1.626474 1.884871 2.022190 1.453555 2.382733 1.959392 2.427058 2.471141 2.390704 1.843214 2.267232 2.218095 2.138619 2.065110 2.012066 2.652353 2.242995 2.012648 2.002263 2.602477 1.947769 2.042625 1.916358 1.997684 1.872022 2.092003 2.264544 2.134942 2.264535 2.502004 2.681492 2.886954 2.821846 2.759260 2.620516 3.005901 3.002929 3.153948 3.084158 2.880424 2.897512 2.649666 2.763058 2.754992 2.963224 2.864678 2.736012 2.731954 2.889658 2.686169 2.709885 2.732159 2.621284 2.771329 2.580397 2.784264 2.664121 2.594897 2.704432 2.700585 2.717949 2.681377 2.814093 2.743203 2.892109 2.918618 3.059643 3.047058 5.127659 57.420129 57.410530 57.413722 57.402989 57.405092 57.399121 57.399748 57.400843 57.376334 57.382748 57.379089 57.389975 57.392287 105.844568 5.809904854485D+02 PT2457.800S Sat Jan 6 21:04:58 2018 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 O 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 H H H H H H -0.147344 -0.019023 0.011064 -0.564199 -0.193036 -0.605977 -0.053956 -0.027392 0.070378 -0.786587 -0.756649 -0.752519 -0.751278 -0.758160 0.207419 0.215161 0.218326 0.201771 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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|38 H 1S|2S 1.13255 0.85915 0.97800 0.85998 1.35715 1.02783 0.98001 0.43115 0.25523 0.30793 1.17437 0.81402 0.71973 0.61291 0.86137 0.83979 0.89699 0.00571 -0.03046 0.12241 1.17437 0.81406 0.72221 0.58185 0.86477 0.83483 0.89820 0.01185 -0.02448 0.12361 1.17427 0.81409 0.71709 0.67993 0.86001 0.90565 0.89957 0.08244 0.22193 0.20571 1.17431 0.81399 0.71897 0.65331 0.88740 0.87627 0.86739 0.11090 0.04842 0.03830 1.17425 0.81409 0.72271 0.66844 0.88589 0.88778 0.91335 0.16266 0.11903 0.23112 1.17435 0.81411 0.72210 0.57278 0.85072 0.84991 0.90091 0.03064 0.01213 0.13132 1.17437 0.81411 0.72359 0.56292 0.85200 0.85134 0.89433 0.03413 -0.00920 0.13024 1.17470 0.81369 0.79129 0.39043 0.93189 0.79256 0.70206 0.09986 0.07690 0.13623 1.17423 0.81431 0.72193 0.71889 0.92353 0.92741 0.85682 0.24727 0.25052 0.13957 1.17426 0.81429 0.72344 0.70605 0.87901 0.91477 0.90928 0.17004 0.21779 0.22884 1.17426 0.81428 0.72344 0.71042 0.91964 0.87287 0.90871 0.23406 0.15733 0.22675 1.17426 0.81429 0.72391 0.70568 0.91867 0.87178 0.91184 0.23362 0.15332 0.23277 1.17426 0.81430 0.72369 0.70590 0.88157 0.91101 0.91073 0.17354 0.21469 0.22858 0.51456 0.28544 0.51474 0.27568 0.51833 0.24613 0.51263 0.29303 0.51531 0.22392 0.51216 0.23258 0.50738 0.26903 0.51757 0.27433 0.51603 0.28942 0.51016 0.25248 0.51157 0.25714 0.51279 0.26538 0.51105 0.27787 0.50984 0.27709 0.51419 0.25933 0.51089 0.27559 0.50982 0.28090 0.51384 0.26558 0.50984 0.28085 0.51092 0.27630 0.51398 0.26138 0.50979 0.27955 0.51102 0.27823 0.51404 0.25513 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 O 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 H H H H H H -0.188987 -0.016841 -0.001276 -0.560684 -0.189253 -0.579320 -0.058960 -0.027824 0.090375 -0.774488 -0.737767 -0.741762 -0.740135 -0.738272 0.199999 0.209578 0.235537 0.194345 0.260772 0.255254 0.223586 0.208109 0.194553 0.237357 0.231290 0.221830 0.211080 0.213069 0.226481 0.213516 0.209281 0.220578 0.209309 0.212786 0.224642 0.210662 0.210754 0.230825 0.00000 -4.91785598e-02 -1.25364091e+00 -7.30206168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1250 -3.1864 -1.8560 3.6897 -85.4689 -101.6907 -89.6874 -0.6158 -0.3646 -6.3997 6.8135 -9.4084 2.5949 -0.6158 -0.3646 -6.3997 -0.1884 -14.4636 3.2688 -0.6771 7.2470 -2.0494 -1.3234 2.1222 -21.3425 -1.2324 -2949.1750 -1638.0178 -366.6781 6.1408 -4.4422 -2.2667 -44.3965 -3.4839 5.7596 -729.2545 -555.6573 -330.4431 10.6521 -6.2932 2.2316 0 -584.2051564 3.34E-9 5.934E-5 5.0656337,-6.9948962,1.9292625,-0.457868,-0.2710604,-4.7580175 C01 [X(C13H24O1)] -0.0491786 -1.2536409 -0.7302062 @ 0.000004595 0.000182769 0.000166605 0.000037812 0.000009049 -0.000071138 -0.000070755 0.000020176 -0.000052418 0.000038313 0.000023631 -0.000018221 -0.000046504 -0.000006695 0.000096125 -0.000075114 0.000076801 0.000117029 -0.000102043 0.000073736 0.000024625 0.000085737 0.000066095 0.000039865 0.000015256 -0.000284224 -0.000322513 0.000022788 0.000017001 -0.000060035 0.000095865 0.000049337 0.000020728 0.000021301 -0.000076934 0.000000740 -0.000017496 -0.000077249 -0.000017583 -0.000080802 0.000051200 0.000015973 -0.000009348 -0.000004350 0.000021145 -0.000005621 -0.000007407 -0.000009454 0.000016016 -0.000023131 0.000003469 -0.000028684 -0.000014474 0.000029955 0.000014872 -0.000017149 -0.000009146 0.000047773 -0.000034710 -0.000003226 0.000050490 -0.000019088 -0.000024227 0.000000300 0.000024118 -0.000011549 0.000001528 0.000016260 -0.000006153 -0.000000304 -0.000028787 -0.000008655 -0.000029664 0.000002615 0.000003204 0.000023468 0.000012388 0.000028250 -0.000040477 0.000001297 0.000016333 -0.000004719 0.000000649 -0.000028429 -0.000004711 -0.000032419 0.000017174 -0.000045309 -0.000010790 0.000010617 0.000005610 0.000020234 -0.000025991 0.000018216 -0.000007338 0.000036844 -0.000002272 0.000019176 -0.000023616 0.000037197 -0.000011271 0.000012573 -0.000026975 0.000008134 0.000036783 0.000005119 0.000008786 -0.000028679 0.000033206 -0.000001581 0.000023030 0.000015337 -0.000025855 -0.000000031 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,10,4,6,8,7,5,3,2,9,1/E:(1,2)(3,4)/CRV:13.3,14.1/rA:38O1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;s1s5s6;s5;s7;s7;s8;s8;s2;s3;s4;s4;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000228320 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,12,10,4,6,8,7,5,3,2,9,1/E:(1,2)(3,4)/CRV:13.3,14.1/rA:38O1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;s1s5s6;s5;s7;s7;s8;s8;s2;s3;s4;s4;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31404.inp" -scrdir="/scratch/" chk=000228320-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228320 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 16 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 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000351 0.000063 0.031147 0.008284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.710357e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.6250255958 188 432 188 55 55 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 38 38 38 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,10,4,6,8,7,5,3,2,9,1/E:(1,2)(3,4)/CRV:13.3,14.1/rA:38O1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;s1s5s6;s5;s7;s7;s8;s8;s2;s3;s4;s4;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554565 0.000000 3.583693 2.598467 0.000000 4.120700 1.552605 1.552791 0.000000 2.443603 1.568860 3.056049 2.570534 0.000000 2.437409 3.011481 1.559285 2.551368 2.601165 0.000000 4.893827 1.564437 3.990793 2.595613 2.609841 4.494097 0.000000 4.906043 3.986963 1.563570 2.588830 4.494904 2.578217 5.183687 0.000000 1.262129 2.530852 2.558885 2.928060 1.532260 1.524716 3.942189 3.938916 0.000000 3.409515 2.622218 3.850189 3.220144 1.555591 3.225224 3.122982 4.989214 2.526876 0.000000 5.102386 2.581184 5.179131 3.970239 3.031912 5.405157 1.549574 6.527574 4.454322 3.568325 0.000000 6.070740 2.580571 4.492161 3.079090 3.983914 5.408830 1.550195 5.448009 5.109445 4.593848 2.524237 0.000000 6.130646 4.518172 2.581603 3.064092 5.439032 3.962099 5.437656 1.549722 5.139284 6.015637 6.872678 5.253424 0.000000 5.148180 5.182260 2.584163 3.968285 5.431791 3.027320 6.532390 1.549625 4.479654 5.988562 7.763086 6.858821 2.526965 0.000000 3.503847 1.114547 2.804971 2.161873 2.164204 3.325333 2.163271 4.258812 2.749762 3.537178 2.812133 2.769549 4.662253 5.289927 0.000000 3.605008 2.848103 1.113263 2.170027 3.443249 2.172789 4.263645 2.173897 2.843363 4.557395 5.308009 4.587059 2.802084 2.816916 2.597981 0.000000 5.054678 2.173294 2.172533 1.102901 3.517853 3.499281 2.783253 2.816094 3.927925 4.207200 4.235383 2.659249 2.685003 4.254913 2.483900 2.465666 0.000000 4.612567 2.195079 2.188483 1.110991 2.865669 2.862069 2.854566 2.793209 3.352605 2.934580 4.279716 3.455971 3.351178 4.237913 3.090930 3.089757 1.773537 0.000000 2.501631 2.198377 3.993745 3.513632 1.105322 3.489399 2.885073 5.497617 2.119209 2.169028 2.710597 4.278679 6.389298 6.355420 2.431265 4.169614 4.337577 3.898424 0.000000 2.525986 3.983643 2.220444 3.520239 3.512028 1.102078 5.512946 2.880752 2.136717 4.182968 6.347448 6.369659 4.305712 2.727806 4.096150 2.492242 4.352761 3.894003 4.244280 0.000000 3.099234 3.464049 2.179972 2.858081 2.916400 1.111114 4.757259 2.756282 2.156187 2.964925 5.734100 5.755028 4.215141 3.277657 4.054540 3.081521 3.856098 2.722469 3.898513 1.788455 0.000000 5.314168 2.180726 4.283630 2.817633 2.885655 4.683454 1.110870 5.299245 4.265624 2.810454 2.170436 2.162466 5.613574 6.713657 3.075769 4.802149 3.103953 2.623519 3.323444 5.767975 4.683898 0.000000 5.239661 4.241315 2.170558 2.805487 4.600822 2.809085 5.294358 1.112889 4.182964 4.735667 6.682537 5.674857 2.169741 2.168709 4.765342 3.077351 3.165135 2.551650 5.679853 3.252437 2.528083 5.175088 0.000000 3.270344 3.569927 4.514635 4.164113 2.198832 3.538805 4.151268 5.616887 2.720749 1.105029 4.363571 5.654612 6.800948 6.408933 4.351000 5.196699 5.204785 3.892566 2.521011 4.307035 3.191642 3.867886 5.331694 0.000000 4.309240 2.922723 4.654993 3.717549 2.201640 4.247940 2.832627 5.784994 3.488066 1.104244 3.042427 4.319371 6.637641 6.915246 3.862713 5.320770 4.542347 3.367762 2.492784 5.242328 4.004419 2.321795 5.502520 1.782635 0.000000 3.930021 2.880882 3.510696 2.915528 2.225065 3.011493 3.435510 4.364610 2.869019 1.104381 4.250416 4.720745 5.400675 5.421542 3.904856 4.417995 3.894451 2.308656 3.109312 4.009281 2.454879 2.928127 3.916917 1.787131 1.784142 0.000000 6.195525 3.540703 6.111693 4.783619 4.072108 6.426015 2.195606 7.371008 5.531455 4.383105 1.105747 2.709456 7.582908 8.683038 3.795561 6.265322 4.900600 4.980038 3.764839 7.399798 6.684593 2.537852 7.469919 5.174282 3.655200 4.994945 0.000000 4.992934 2.821543 5.299663 4.277766 3.324951 5.562045 2.199713 6.724258 4.529236 4.230718 1.107403 2.826898 7.023827 7.850335 2.599322 5.197109 4.466218 4.827728 2.813093 6.389422 6.082943 3.098889 7.049323 4.946276 3.900881 4.969428 1.786759 0.000000 4.708651 2.889443 5.397035 4.324535 2.732499 5.305286 2.222703 6.792536 4.180543 3.021392 1.104234 3.507743 7.357427 7.944900 3.259498 5.623624 4.825814 4.511074 2.207146 6.223534 5.538397 2.519282 6.859745 3.616447 2.417843 3.891820 1.781334 1.786465 0.000000 6.976987 3.538509 5.570601 4.113011 4.792506 6.432170 2.194516 6.485128 6.048182 5.224128 2.693769 1.105911 6.229167 7.926607 3.755978 5.692628 3.695097 4.336836 4.960559 7.419792 6.709337 2.541726 6.636153 6.262829 4.735791 5.395295 2.407187 3.089116 3.705240 0.000000 6.026173 2.810515 4.562446 3.388666 4.254518 5.547535 2.202601 5.584376 5.200985 5.171765 2.844145 1.107673 5.307345 6.871381 2.539588 4.384391 2.873206 4.048269 4.422783 6.393625 6.086224 3.093916 6.013733 6.177690 5.021395 5.392804 3.135928 2.699385 3.882315 1.786091 0.000000 6.421155 2.903486 4.215194 2.806313 4.378724 5.330714 2.222128 4.884432 5.343892 4.866806 3.504688 1.104066 4.492530 6.358027 3.219052 4.413162 2.118664 3.050006 4.902016 6.284663 5.589004 2.493092 5.053671 5.965046 4.704069 4.740263 3.705718 3.873556 4.387378 1.780145 1.789296 0.000000 6.151959 4.621904 2.814898 3.378867 5.640236 4.258332 5.578055 2.200147 5.286628 6.465281 6.909581 5.256636 1.107605 2.844290 4.498224 2.579455 2.865645 3.961101 6.472636 4.490393 4.760229 5.956955 3.098434 7.255725 7.082465 6.007585 7.638766 6.888468 7.473123 6.256170 5.078271 4.596848 0.000000 7.029005 5.589000 3.539861 4.096616 6.444398 4.766400 6.471944 2.195134 6.066355 6.908035 7.935422 6.243048 1.105788 2.699214 5.765700 3.787834 3.728008 4.223112 7.426260 4.979224 4.889839 6.564347 2.550696 7.647488 7.547326 6.195244 8.616122 8.117857 8.408270 7.169908 6.327757 5.401780 1.785966 0.000000 6.450070 4.230740 2.898333 2.781839 5.331538 4.340651 4.862871 2.221099 5.346458 5.795565 6.363167 4.520110 1.104032 3.506586 4.500308 3.247025 2.156757 2.921520 6.278946 4.910585 4.495766 4.949431 2.501204 6.693736 6.255004 5.160638 6.953785 6.613453 6.925892 5.409865 4.707880 3.634821 1.789510 1.781093 0.000000 5.108423 5.327042 2.825482 4.277896 5.644625 3.346517 6.729944 2.200812 4.610724 6.449424 7.866695 6.970255 2.837334 1.107504 5.199863 2.604993 4.465666 4.792860 6.449329 2.885119 3.898544 7.081893 3.098598 6.874098 7.372752 6.037421 8.815863 7.797640 8.104060 8.063607 6.805261 6.550437 2.708249 3.104400 3.881612 0.000000 6.232546 6.112266 3.542212 4.777453 6.435552 4.058946 7.371473 2.195254 5.543999 6.878972 8.680771 7.582659 2.707568 1.105704 6.262290 3.803618 4.927533 4.918790 7.396406 3.770606 4.142971 7.479510 2.542876 7.310579 7.774370 6.204402 9.552203 8.809981 8.900030 8.618839 7.630183 6.960990 3.128682 2.408350 3.705964 1.786650 0.000000 4.716371 5.382669 2.893405 4.326124 5.308619 2.729133 6.802579 2.220318 4.180193 5.740624 7.933807 7.352595 3.507234 1.103847 5.563863 3.256610 4.847678 4.493111 6.207386 2.190406 2.828492 6.924546 2.505189 5.978962 6.751005 5.195404 8.901905 8.054784 7.963050 8.416755 7.421277 6.946839 3.883461 3.705089 4.384641 1.788102 1.780764 0.000000 C13H24O 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,12,10,4,6,8,7,5,3,2,9,1/E:(1,2)(3,4)/CRV:13.3,14.1/rA:38O1CCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s2;s3;s1s5s6;s5;s7;s7;s8;s8;s2;s3;s4;s4;s5;s6;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8428747 0.4690353 0.3373700 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= 8778 NPrTT= 43144 LenC2= 8277 LenP2D= 27548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.20D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.800999626952 -583.949599322692 -0.148599695740 -584.115756138930 -0.166156816239 -583.267701552324 0.848054586606 -584.101131510519 -0.833429958195 -584.204398368647 -0.103266858128 -584.204612866605 -0.000214497958 -584.204706633978 -0.000093767373 -584.204709814771 -0.000003180793 -584.205144685298 -0.000434870527 -584.205145128828 -0.000000443530 -584.205145063519 0.000000065309 -584.205145148192 -0.000000084672 -584.205145151984 -0.000000003792 -584.205145152269 -0.000000000285 -584.205145152286 -0.000000000017 -584.205145152 16 5.809905231276e+02 -3.303756553002e+03 1.164935859127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210740. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 1.43D+02 3.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 2.87D+01 9.98D-01. 114 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 1.62D-02 1.07D-02. 114 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 2.84D-06 1.42D-04. 46 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 1.63D-10 1.35D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 7.32D-15 5.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 505 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.835 -0.119 145.344 -0.227 -2.347 115.707 217.223 -1.679 235.158 0.903 -17.047 216.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2442.100S Sat Jan 6 21:15:14 2018 -18.74615 -9.97731 -9.90865 -9.90639 -9.90596 -9.90505 -9.90504 -9.89644 -9.89276 -9.89221 -9.88372 -9.88372 -9.88258 -9.88214 -0.94009 -0.76881 -0.73535 -0.70469 -0.67756 -0.65477 -0.61374 -0.61341 -0.60421 -0.56007 -0.54384 -0.50230 -0.49109 -0.46189 -0.43505 -0.42039 -0.40460 -0.39452 -0.38880 -0.38420 -0.38020 -0.37486 -0.35510 -0.35149 -0.34560 -0.34475 -0.33943 -0.33249 -0.32548 -0.31610 -0.31005 -0.30661 -0.30256 -0.29704 -0.29054 -0.28647 -0.27774 -0.27161 -0.26118 -0.25935 -0.18630 -0.05808 0.06798 0.08024 0.08226 0.08766 0.09799 0.10264 0.10433 0.11191 0.11723 0.12127 0.12994 0.13103 0.14017 0.14282 0.14956 0.15297 0.15593 0.15816 0.15968 0.16466 0.16905 0.17600 0.18353 0.18428 0.18944 0.19815 0.20508 0.20705 0.21245 0.21452 0.22052 0.22716 0.23210 0.24468 0.25063 0.25743 0.26506 0.28020 0.28743 0.29118 0.30231 0.30697 0.31471 0.32679 0.33132 0.34008 0.34333 0.35237 0.35312 0.35994 0.37161 0.37882 0.39528 0.40282 0.41004 0.41592 0.42747 0.43784 0.43964 0.47283 0.47806 0.48267 0.49250 0.49529 0.50399 0.51521 0.52389 0.53725 0.56170 0.56592 0.58605 0.59306 0.62768 0.66151 0.71572 0.73373 0.76204 0.79202 0.82887 0.84799 0.85691 0.87467 0.89756 0.93432 0.93707 0.94232 0.96754 0.99867 1.02591 1.03618 1.04485 1.05427 1.06122 1.07461 1.08151 1.08792 1.09875 1.10505 1.10995 1.12557 1.13145 1.14179 1.16068 1.16521 1.19052 1.19788 1.22174 1.22693 1.26012 1.27032 1.29994 1.32252 1.35928 1.37819 1.43228 1.52744 1.55181 1.67283 22.42112 22.53691 22.55365 22.61011 22.61379 22.64267 22.64938 22.65605 22.66360 22.68392 22.68884 22.71032 22.71969 41.54660 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 O 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 H H H H H H -0.188994 -0.016928 -0.001223 -0.560647 -0.189197 -0.579348 -0.058906 -0.027792 0.090388 -0.774509 -0.737753 -0.741788 -0.740144 -0.738275 0.200005 0.209565 0.235522 0.194335 0.260761 0.255256 0.223589 0.208088 0.194543 0.237363 0.231281 0.221834 0.211078 0.213064 0.226471 0.213521 0.209291 0.220579 0.209307 0.212785 0.224641 0.210661 0.210752 0.230821 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 O C C C C C C C C C C C C C -0.188994 0.183077 0.208342 -0.130789 0.071565 -0.100503 0.149182 0.166752 0.090388 -0.084030 -0.087140 -0.098397 -0.093411 -0.086040 0.00000 4.29228275e-02 -1.24460831e+00 7.45936370e-01 1.57835329e+02 -1.18946648e-01 1.45344019e+02 -2.27442280e-01 -2.34676808e+00 1.15707445e+02 -9.7057 0.0003 0.0004 0.0006 4.7778 15.7425 42.8431 48.7634 79.8371 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1654 48.7468 79.8173 87.6445 106.1270 127.1483 174.4303 201.2954 213.4908 217.1782 226.1544 231.6880 253.3278 265.9615 300.3203 316.5188 355.4191 370.2107 386.9284 402.8522 424.3589 453.4283 462.3308 507.2487 536.7994 614.4672 659.7888 777.6426 794.9589 846.9854 858.0477 876.3179 889.5053 915.2561 916.7612 935.6245 947.3403 956.7785 962.2513 977.1519 1000.5181 1017.0268 1073.2047 1080.9468 1094.8693 1106.1132 1124.4864 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