Gaussian 09 GINC-KIMIK2024 CBGUSER 000277096 EM64L-G09RevD.01 20-Mar-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,8,14,10,6,11,7,3,4,9,5,12,2,1/CRV:7.3,11.3,12.3,13.3/rA:37OCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s5;s6;s5s10;s1s7s9;s9;s1;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18054.inp" -scrdir="/scratch/" chk=000277096.chk nprocshared=4 mem=7GB #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 000277096 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15 12 14 3 4 5 8 6 16 17 7 18 19 9 11 10 20 21 12 22 23 24 25 26 12 13 11 27 28 29 30 31 32 15 33 34 35 36 37 1.3902 1.4591 1.5519 1.5525 1.5293 1.5396 1.5316 1.107 1.1043 1.5331 1.1045 1.1084 1.476 1.3436 1.5344 1.105 1.1077 1.4977 1.11 1.1094 1.0964 1.0957 1.0928 1.3548 1.4962 1.4982 1.1111 1.1085 1.0895 1.0969 1.1018 1.098 1.518 1.1033 1.1022 1.0947 1.0983 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 4 4 5 2 2 2 6 6 16 2 2 2 7 7 18 2 2 9 3 3 3 10 10 20 4 4 4 12 12 22 2 2 2 24 24 25 5 5 12 6 6 6 11 11 27 5 5 10 1 1 7 9 9 9 30 30 31 1 1 1 15 15 33 14 14 14 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 4 5 8 5 8 8 6 16 17 16 17 17 7 18 19 18 19 19 9 11 11 10 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 12 13 13 11 27 28 27 28 28 10 29 29 7 9 9 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 117.5265 107.6615 111.0695 109.682 108.8937 110.7748 108.7599 111.5315 109.683 109.9123 109.175 110.2036 106.1892 112.6545 109.9846 108.8314 109.7355 109.1046 106.3228 115.8623 122.1526 121.9838 110.4386 110.2383 109.8872 110.246 109.7543 106.1896 111.2518 109.8153 109.4826 109.6793 110.1455 106.3453 110.7693 111.3441 111.7413 106.8432 107.9141 108.0252 120.3676 118.9512 120.6724 112.8863 109.8386 109.7468 108.5043 109.8136 105.7998 124.6627 121.4446 113.8805 118.4324 115.8783 125.6489 111.4569 111.2781 111.1152 107.6332 108.2905 106.8701 103.3074 108.2901 109.244 112.4393 112.6461 110.553 111.5765 111.2364 110.8766 108.3316 108.231 106.3894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 4 4 8 8 3 3 3 4 4 4 5 5 5 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 11 11 2 2 9 9 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 5 5 13 13 5 5 5 12 12 12 6 6 27 27 28 28 1 1 1 33 33 33 34 34 34 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 7 9 15 33 34 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 12 13 12 13 10 29 10 29 11 27 28 11 27 28 11 27 28 1 9 1 9 1 9 1 7 1 7 30 31 32 30 31 32 5 29 5 29 5 29 35 36 37 35 36 37 35 36 37 31.138 -151.0409 169.3714 -71.2035 49.2623 165.6828 44.609 -71.7836 46.5494 -74.5244 169.083 -73.7047 165.2215 48.8289 -177.9579 59.2807 -56.8228 -57.4442 179.7943 63.6908 62.1196 -60.6418 -176.7453 163.0732 -17.3185 44.6812 -135.7104 -76.1275 103.4808 56.9975 175.7425 -63.3605 175.704 -65.5511 55.346 -64.6519 54.0931 174.9901 -60.516 177.4112 60.7074 60.8535 -61.2194 -177.9232 177.1178 55.0449 -61.6589 42.7269 -78.8877 164.7031 165.6277 44.0132 -72.3961 -78.2523 160.1331 43.7239 -18.8517 162.216 161.5392 -17.393 1.1994 179.8464 -179.2161 -0.5691 42.9647 -78.269 165.8151 165.0329 43.7993 -72.1167 -78.3376 160.4288 44.5128 161.8854 -15.702 -76.4209 105.9917 40.2946 -137.2928 -174.2395 3.4024 4.6742 -177.6839 -47.8868 -168.0429 72.9943 133.1843 13.0282 -105.9346 -14.2418 167.0206 107.7456 -70.992 -137.055 44.2074 175.518 -63.3822 54.7951 58.9932 -179.9069 -61.7296 -66.7291 54.3707 172.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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= 9045 NPrTT= 44932 LenC2= 8473 LenP2D= 28219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00269 0.00529 0.00584 0.00611 0.00647 0.00819 0.01035 0.01186 0.01346 0.01434 0.01617 0.01657 0.01797 0.02969 0.03183 0.03420 0.03691 0.04205 0.04685 0.04801 0.04914 0.05160 0.05417 0.05460 0.05485 0.05703 0.05739 0.05762 0.05793 0.06021 0.06296 0.07255 0.07284 0.07370 0.07852 0.08010 0.08175 0.08274 0.08368 0.09266 0.09564 0.10192 0.11064 0.11433 0.12153 0.13468 0.13938 0.15472 0.15790 0.15943 0.15998 0.16000 0.16000 0.16014 0.16018 0.16098 0.16170 0.16505 0.18713 0.19641 0.22090 0.22337 0.24689 0.24704 0.25883 0.26470 0.27415 0.27727 0.27856 0.28389 0.28675 0.29124 0.29562 0.30735 0.31795 0.32114 0.32487 0.32622 0.32682 0.32752 0.32767 0.32883 0.32912 0.33008 0.33145 0.33199 0.33225 0.33378 0.33421 0.33589 0.33771 0.33869 0.33950 0.34039 0.34145 0.34256 0.34368 0.34513 0.34863 0.35165 0.38245 0.48354 0.54085 0.57744 RFO step: Lambda=-2.89583691D-07. 1 2 3 0.00129553 0.00000285 0.00000000 0.00000220 0.00000082 0.00000082 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 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 2.68549 2.79452 2.93905 2.93836 2.91219 2.94485 2.91668 2.09766 2.09544 2.91697 2.09487 2.09360 2.80200 2.59234 2.92154 2.09170 2.09194 2.86664 2.09789 2.09559 2.08570 2.08630 2.09299 2.60197 2.87031 2.86488 2.10296 2.09674 2.07560 2.09073 2.07945 2.09352 2.88720 2.09476 2.09783 2.08907 2.08511 2.08546 2.05435 1.89818 1.92851 1.91943 1.88426 1.91369 1.91928 1.96561 1.89895 1.90503 1.89863 1.92629 1.86651 1.96375 1.91456 1.89359 1.91494 1.90144 1.87320 2.04867 2.11505 2.11932 1.92751 1.92528 1.91529 1.92253 1.91243 1.85962 1.94160 1.92016 1.90781 1.93150 1.90706 1.85349 1.93690 1.94528 1.92786 1.86929 1.88938 1.89301 2.09962 2.08339 2.10006 1.97182 1.91321 1.92278 1.89549 1.91783 1.83769 2.18682 2.07706 2.01836 2.04946 2.05917 2.17121 1.93806 1.92809 1.94159 1.90319 1.87059 1.88031 1.86143 1.92716 1.90968 1.93281 1.94014 1.89275 1.92537 1.93017 1.92770 1.89560 1.89489 1.88915 0.64277 -2.58277 3.11287 -1.06923 1.01275 2.92166 0.81527 -1.21571 0.85635 -1.25004 3.00217 -1.26569 2.91110 0.88012 -3.12232 1.02402 -1.01723 -1.02931 3.11703 1.07578 1.06148 -1.07537 -3.11662 2.80759 -0.35219 0.73381 -2.42598 -1.35345 1.76995 0.97091 3.05275 -1.12472 3.05731 -1.14404 0.96168 -1.15664 0.92520 3.03092 -1.05134 3.10248 1.05879 1.05525 -1.07413 -3.11781 3.09798 0.96860 -1.07508 0.79141 -1.35535 2.89897 2.92805 0.78128 -1.24758 -1.30915 2.82727 0.79841 -0.21438 2.94354 2.94545 -0.17981 0.03996 3.13279 -3.12057 -0.02773 0.69620 -1.42029 2.84850 2.82720 0.71070 -1.30370 -1.41562 2.75107 0.73667 2.81158 -0.24016 -1.33136 1.90009 0.70358 -2.34815 -3.10607 -0.05479 0.01904 3.07032 -0.89118 -3.00510 1.19063 2.26675 0.15283 -1.93462 -0.21565 2.97324 1.91084 -1.18345 -2.37068 0.81822 3.13990 -1.04589 1.04498 1.04245 3.13985 -1.05247 -1.06285 1.03455 3.12541 -0.00019 0.00005 0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00010 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00004 -0.00005 -0.00001 0.00007 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00002 -0.00003 -0.00001 0.00005 0.00002 -0.00001 -0.00002 -0.00004 -0.00001 0.00000 0.00004 0.00004 -0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 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-0.00096 -0.00124 -0.00108 -0.00136 -0.00111 -0.00139 0.00020 0.00045 0.00054 0.00079 -0.00200 -0.00208 -0.00217 -0.00233 -0.00241 -0.00250 -0.00043 -0.00014 -0.00057 -0.00028 -0.00056 -0.00027 -0.00067 -0.00069 -0.00052 -0.00064 -0.00066 -0.00049 -0.00090 -0.00092 -0.00075 -0.00047 0.00028 0.00021 -0.00014 0.00007 -0.00008 -0.00003 -0.00003 0.00003 -0.00007 0.00004 -0.00002 0.00048 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00011 -0.00007 0.00002 0.00008 0.00010 -0.00005 -0.00011 0.00027 -0.00004 0.00001 -0.00002 0.00014 0.00003 -0.00003 -0.00003 0.00008 -0.00004 -0.00002 0.00006 0.00003 -0.00039 0.00001 0.00007 0.00016 0.00027 -0.00013 -0.00038 0.00006 -0.00013 -0.00006 0.00002 0.00006 0.00004 -0.00018 -0.00013 0.00006 0.00003 0.00018 0.00004 -0.00005 -0.00005 0.00010 0.00004 0.00006 -0.00006 -0.00003 0.00005 -0.00006 -0.00001 -0.00010 0.00035 -0.00030 0.00008 -0.00001 0.00006 0.00002 0.00012 -0.00014 0.00000 -0.00009 -0.00006 -0.00026 0.00032 0.00008 0.00001 0.00007 -0.00004 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-0.00050 -0.00053 -0.00056 -0.00082 -0.00074 -0.00090 -0.00052 -0.00044 -0.00059 -0.00094 -0.00086 -0.00101 2.68502 2.79480 2.93926 2.93823 2.91227 2.94476 2.91665 2.09763 2.09547 2.91691 2.09491 2.09358 2.80248 2.59227 2.92152 2.09171 2.09193 2.86665 2.09800 2.09552 2.08572 2.08638 2.09310 2.60192 2.87020 2.86515 2.10292 2.09675 2.07558 2.09087 2.07948 2.09350 2.88718 2.09484 2.09779 2.08905 2.08517 2.08549 2.05396 1.89819 1.92858 1.91959 1.88453 1.91357 1.91890 1.96567 1.89882 1.90497 1.89865 1.92635 1.86655 1.96357 1.91443 1.89365 1.91497 1.90162 1.87325 2.04861 2.11501 2.11942 1.92755 1.92534 1.91523 1.92251 1.91248 1.85956 1.94160 1.92005 1.90816 1.93120 1.90714 1.85348 1.93696 1.94531 1.92798 1.86915 1.88939 1.89292 2.09957 2.08313 2.10038 1.97190 1.91322 1.92284 1.89545 1.91768 1.83773 2.18679 2.07726 2.01820 2.04908 2.05959 2.17121 1.93781 1.92820 1.94198 1.90319 1.87043 1.88022 1.86132 1.92683 1.90953 1.93309 1.94037 1.89281 1.92541 1.93013 1.92766 1.89566 1.89495 1.88907 0.64481 -2.58009 3.11102 -1.07099 1.01076 2.92197 0.81559 -1.21533 0.85628 -1.25009 3.00217 -1.26544 2.91137 0.88045 -3.12245 1.02406 -1.01721 -1.02919 3.11731 1.07605 1.06122 -1.07546 -3.11672 2.80743 -0.35257 0.73343 -2.42657 -1.35362 1.76956 0.97278 3.05450 -1.12297 3.05921 -1.14225 0.96346 -1.15472 0.92701 3.03272 -1.05104 3.10274 1.05913 1.05543 -1.07397 -3.11758 3.09826 0.96886 -1.07475 0.79235 -1.35396 2.90023 2.92872 0.78241 -1.24658 -1.30830 2.82857 0.79958 -0.21483 2.94308 2.94522 -0.18005 0.04068 3.13353 -3.12007 -0.02723 0.69622 -1.42028 2.84842 2.82729 0.71079 -1.30370 -1.41559 2.75110 0.73661 2.81025 -0.24218 -1.33303 1.89772 0.70177 -2.35065 -3.10490 -0.05296 0.02021 3.07214 -0.89484 -3.00866 1.18687 2.26308 0.14926 -1.93840 -0.21616 2.97272 1.91037 -1.18395 -2.37121 0.81766 3.13908 -1.04663 1.04408 1.04193 3.13941 -1.05306 -1.06379 1.03369 3.12440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000024 0.006480 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.088627e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 13 13 13 14 14 14 15 15 15 12 14 3 4 5 8 6 16 17 7 18 19 9 11 10 20 21 12 22 23 24 25 26 12 13 11 27 28 29 30 31 32 15 33 34 35 36 37 1.4211 1.4788 1.5553 1.5549 1.5411 1.5583 1.5434 1.11 1.1089 1.5436 1.1086 1.1079 1.4828 1.3718 1.546 1.1069 1.107 1.517 1.1102 1.1089 1.1037 1.104 1.1076 1.3769 1.5189 1.516 1.1128 1.1095 1.0984 1.1064 1.1004 1.1078 1.5278 1.1085 1.1101 1.1055 1.1034 1.1036 -DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 12 3 3 3 4 4 5 2 2 2 6 6 16 2 2 2 7 7 18 2 2 9 3 3 3 10 10 20 4 4 4 12 12 22 2 2 2 24 24 25 5 5 12 6 6 6 11 11 27 5 5 10 1 1 7 9 9 9 30 30 31 1 1 1 15 15 33 14 14 14 35 35 36 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 4 5 8 5 8 8 6 16 17 16 17 17 7 18 19 18 19 19 9 11 11 10 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 12 13 13 11 27 28 27 28 28 10 29 29 7 9 9 30 31 32 31 32 32 15 33 34 33 34 34 35 36 37 36 37 37 117.7058 108.7575 110.4956 109.9755 107.9603 109.6465 109.9664 112.6211 108.8018 109.1501 108.7834 110.3681 106.9429 112.5147 109.696 108.4944 109.7179 108.9446 107.3267 117.3799 121.1836 121.4281 110.4385 110.3106 109.7378 110.153 109.5742 106.5482 111.2456 110.0169 109.3095 110.6666 109.2667 106.1969 110.9762 111.4564 110.4583 107.1024 108.2537 108.4616 120.2996 119.3692 120.3245 112.9772 109.6191 110.1669 108.6038 109.8838 105.2919 125.2954 119.007 115.6436 117.4254 117.9815 124.4013 111.0427 110.4714 111.2452 109.0446 107.1768 107.734 106.6518 110.418 109.4169 110.7417 111.1617 108.4466 110.3153 110.5904 110.4492 108.6101 108.5693 108.2406 -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|-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 = 0.0001|-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 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 14 14 12 12 12 4 4 4 5 5 5 8 8 8 3 3 3 5 5 5 8 8 8 3 3 4 4 8 8 3 3 3 4 4 4 5 5 5 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 2 2 11 11 2 2 9 9 3 3 3 20 20 20 21 21 21 4 4 22 22 23 23 5 5 13 13 5 5 5 12 12 12 6 6 27 27 28 28 1 1 1 33 33 33 34 34 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 12 12 14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 15 15 15 15 15 15 15 15 7 9 15 33 34 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 12 13 12 13 10 29 10 29 11 27 28 11 27 28 11 27 28 1 9 1 9 1 9 1 7 1 7 30 31 32 30 31 32 5 29 5 29 5 29 35 36 37 35 36 37 35 36 36.8277 -147.9816 178.3544 -61.2625 58.0261 167.399 46.7113 -69.6551 49.0655 -71.6222 172.0115 -72.5187 166.7936 50.4272 -178.8957 58.6718 -58.2832 -58.975 178.5924 61.6375 60.8183 -61.6143 -178.5693 160.8633 -20.179 42.0441 -138.9982 -77.5471 101.4106 55.6288 174.9094 -64.4416 175.1707 -65.5486 55.1004 -66.2707 53.0099 173.6589 -60.2371 177.7588 60.6643 60.4612 -61.5429 -178.6375 177.501 55.4969 -61.5976 45.3447 -77.656 166.0988 167.7649 44.7642 -71.481 -75.0087 161.9907 45.7455 -12.2832 168.6525 168.7618 -10.3025 2.2894 179.4956 -178.7952 -1.5891 39.8895 -81.3765 163.2069 161.9864 40.7204 -74.6962 -81.1092 157.6248 42.2082 161.0917 -13.76 -76.2812 108.867 40.3124 -134.5393 -177.9645 -3.1391 1.0907 175.9161 -51.061 -172.1794 68.2183 129.875 8.7566 -110.8457 -12.3559 170.3544 109.483 -67.8067 -135.8298 46.8804 179.9029 -59.9249 59.8728 59.728 179.9002 -60.3022 -60.8968 59.2754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:15,13,8,14,10,6,11,7,3,4,9,5,12,2,1/CRV:7.3,11.3,12.3,13.3/rA:37OCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s5;s6;s5s10;s1s7s9;s9;s1;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.253573 0.000000 5.706896 1.551904 0.000000 3.772134 1.552491 2.506107 0.000000 3.699629 1.529266 2.540364 2.507281 0.000000 6.513252 2.549285 1.531587 3.871022 2.892323 0.000000 2.481547 2.567920 3.899019 1.533116 2.975255 5.094730 0.000000 4.629632 1.539579 2.527475 2.544819 2.494662 3.146828 3.065987 0.000000 2.326358 2.546834 3.872938 2.882235 1.475979 4.361491 2.538385 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2.550149 2.544714 2.538387 3.179710 3.045487 0.000000 2.398230 2.583631 3.890935 2.886526 1.482752 4.419343 2.560701 3.261547 0.000000 6.294192 3.047201 2.537492 4.348481 2.565830 1.546012 5.350626 3.885136 3.922770 0.000000 4.881043 2.538892 2.847330 3.693619 1.371809 2.553111 4.337687 3.456962 2.490308 1.516031 0.000000 1.421100 2.904581 4.364889 2.526036 2.480822 5.243382 1.516958 3.411412 1.376901 5.039400 3.725741 0.000000 2.811217 3.974808 5.130129 4.389034 2.591272 5.337706 3.945167 4.535074 1.518902 4.463157 2.955420 2.512922 0.000000 1.478799 5.143966 6.648900 4.455587 4.917439 7.606153 2.930211 5.188917 3.671567 7.481366 6.134650 2.482035 4.167639 0.000000 2.411641 6.565310 8.063308 5.893161 6.143752 8.955868 4.389646 6.646889 4.759097 8.673507 7.244816 3.748335 4.842844 1.527841 0.000000 5.922379 2.182635 1.110035 2.640653 2.871723 2.172026 4.110743 3.496537 4.113760 2.767509 3.071249 4.558139 5.303690 6.879341 8.232953 0.000000 6.400003 2.186308 1.108861 2.836257 3.495798 2.191603 4.261004 2.701281 4.738819 3.505074 3.917735 4.993850 6.070366 7.078215 8.555397 1.783018 0.000000 4.667249 2.192838 2.749199 1.108555 3.474972 4.246238 2.183170 2.793105 3.953117 4.998934 4.587118 3.472672 5.467318 5.052225 6.526006 2.908625 2.605393 0.000000 4.070107 2.176713 2.727066 1.107887 2.731551 4.090287 2.172671 3.499595 3.114314 4.324477 3.708676 2.889226 4.482860 4.890687 6.201459 2.371054 3.189808 1.785453 0.000000 7.654569 3.535083 2.189379 4.707622 3.982582 1.106878 6.055226 4.130619 5.465021 2.189631 3.483184 6.263202 6.360147 8.634135 9.996201 2.522674 2.507660 4.887650 4.767617 0.000000 6.799084 2.829976 2.182133 4.299042 3.257517 1.107007 5.363464 2.847585 4.645161 2.182288 2.979863 5.445134 5.527042 7.665602 9.030858 3.090934 2.537866 4.567178 4.720929 1.774441 0.000000 2.935841 2.975917 4.347774 2.188214 3.599845 5.519365 1.110158 2.862368 3.217321 5.910064 4.965325 2.173092 4.544849 2.880226 4.403354 4.746867 4.485529 2.431121 3.078704 6.445331 5.540619 0.000000 2.666773 3.515047 4.694350 2.178185 3.883911 6.010900 1.108939 4.103510 3.336873 6.195228 5.184034 2.154311 4.577496 2.874089 4.182305 4.675702 4.973863 2.590090 2.411532 6.854830 6.339321 1.774542 0.000000 5.447430 2.208623 2.769805 3.513664 2.847357 2.826722 4.077288 1.103703 3.753498 3.542863 3.364535 4.204064 4.795182 6.028500 7.422580 3.830730 2.962877 3.782548 4.352287 3.754354 2.161145 3.915367 5.156385 0.000000 3.978459 2.214941 3.521635 2.851264 2.748642 4.128158 2.749449 1.104023 2.949436 4.569044 3.820371 2.897302 4.120073 4.336404 5.754401 4.360776 3.755399 3.233590 3.855338 5.141280 3.770102 2.360593 3.828855 1.775868 0.000000 5.332478 2.204922 2.835322 2.752219 3.503113 3.661387 3.346877 1.107565 4.203219 4.662951 4.428652 4.102231 5.557164 5.618220 7.124245 3.763373 2.534035 2.541099 3.766342 4.426196 3.314416 2.954747 4.271891 1.791828 1.794435 0.000000 6.771597 3.689597 2.963234 4.743654 3.201381 2.187213 5.835326 4.771947 4.469966 1.112837 2.147836 5.555237 4.944147 8.032846 9.177779 2.770221 3.919410 5.383626 4.460334 2.412914 3.074952 6.530694 6.543508 4.556429 5.478521 5.474803 0.000000 6.983865 3.938131 3.485578 5.339951 3.351555 2.191808 6.241692 4.488134 4.587284 1.109547 2.161865 5.800157 4.872804 8.170854 9.307818 3.830473 4.343824 5.983186 5.395152 2.632263 2.418815 6.719487 7.143424 3.904564 5.106751 5.299528 1.766578 0.000000 4.968500 3.535025 3.931741 4.542711 2.132965 3.538171 4.956278 4.378263 2.695019 2.223960 1.098359 4.050340 2.552211 6.321751 7.247623 4.045467 5.011714 5.519530 4.466092 4.379297 3.914584 5.630069 5.734523 4.249654 4.557551 5.407385 2.609485 2.503539 0.000000 3.674960 4.237398 5.302111 4.971687 2.836564 5.222300 4.648367 4.553358 2.176670 4.283458 2.888127 3.297204 1.106365 4.887147 5.558181 5.631647 6.239897 6.001980 5.189392 6.247327 5.245545 5.092451 5.423560 4.563814 4.147623 5.638237 4.904898 4.451415 2.365604 0.000000 2.316309 4.731573 6.020061 4.906933 3.506261 6.348708 4.126135 5.152050 2.164960 5.548819 4.036949 2.609202 1.100400 3.558129 3.962563 6.194125 6.893268 5.951800 5.041785 7.390971 6.489720 4.633836 4.609882 5.509111 4.542670 6.110971 6.029071 5.956048 3.643127 1.797064 0.000000 3.467624 4.427713 5.358116 4.791252 2.958908 5.501104 4.534727 5.258628 2.180337 4.418378 2.989785 3.192671 1.107844 4.914216 5.474137 5.329175 6.381004 5.898346 4.631005 6.426654 5.866946 5.302128 5.032244 5.498391 5.005834 6.269850 4.661884 4.839309 2.341598 1.781938 1.783494 0.000000 2.135269 5.165687 6.586359 4.187806 5.208215 7.719431 2.671552 5.284763 4.138517 7.750779 6.504317 2.790553 4.895464 1.108500 2.182356 6.742416 6.894182 4.604185 4.587506 8.685063 7.843690 2.591378 2.276102 6.245876 4.555356 5.528386 8.241023 8.542253 6.822499 5.687326 4.424024 5.554765 0.000000 2.123844 5.059668 6.601408 4.586184 4.939565 7.472553 3.119320 4.774304 3.813713 7.453249 6.162446 2.752625 4.353551 1.110122 2.188893 7.005289 6.956497 5.100962 5.234585 8.524327 7.372847 2.716947 3.357980 5.540057 3.795891 5.169394 8.135851 8.060203 6.411328 4.856163 3.814079 5.267867 1.799972 0.000000 3.387302 7.312643 8.819546 6.573018 7.040956 9.766509 5.033136 7.247973 5.712432 9.592322 8.197287 4.619897 5.878845 2.174673 1.105487 9.033925 9.213014 7.073038 6.958188 10.803198 9.783519 4.854892 4.759641 8.047952 6.314274 7.606361 10.135560 10.229732 8.258440 6.535835 5.007396 6.557793 2.524953 2.539632 0.000000 2.661086 6.817964 8.333088 6.375240 6.198815 9.059491 4.932231 6.839503 4.757779 8.645630 7.172569 4.006322 4.528769 2.176583 1.103391 8.558198 8.907791 7.106444 6.703280 10.131011 9.077258 4.957185 4.917155 7.485376 5.897059 7.439394 9.190487 9.168174 7.042017 5.107697 3.528318 5.188271 3.100339 2.532356 1.793908 0.000000 2.658610 6.883735 8.307581 6.085353 6.398606 9.248187 4.654357 7.192799 5.005378 8.885457 7.450160 4.019825 5.032927 2.174937 1.103580 8.331161 8.847355 6.751541 6.201311 10.250797 9.447689 4.884055 4.248979 8.007847 6.400584 7.683209 9.265881 9.575734 7.398860 5.884012 4.161668 5.460083 2.529690 3.104361 1.793602 1.788196 0.000000 1.2722437 0.3441677 0.2943119 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= 190 190 191 191 191 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 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= 9045 NPrTT= 44932 LenC2= 8441 LenP2D= 28016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.33D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 191 191 191 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.654955278631 -620.753614802454 -0.098659523823 -620.989435688942 -0.235820886488 -620.985149888460 0.004285800482 -621.028252741204 -0.043102852744 -621.030119973486 -0.001867232282 -621.030191389735 -0.000071416250 -621.030228184288 -0.000036794552 -621.030229457695 -0.000001273407 -621.030218819949 0.000010637747 -621.030219138606 -0.000000318657 -621.030219115110 0.000000023495 -621.030219162001 -0.000000046891 -621.030219166447 -0.000000004446 -621.030219166838 -0.000000000391 -621.030219166871 -0.000000000033 -621.030219166875 -0.000000000005 -621.030219167 17 6.183033939791e+02 -3.559632833026e+03 1.262429246096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.80211843e-01 7.11564677e-01 -2.07826215e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007128816 -0.005010272 0.002568087 0.005597595 0.006001917 0.006900710 -0.000315664 0.000300716 -0.000176458 0.001279205 -0.000180176 0.002380204 -0.018809531 0.015455969 -0.001557655 0.006809066 0.001150268 -0.001916362 -0.001548012 0.007948033 0.001237385 -0.002088789 -0.001926256 -0.003317030 0.017512255 -0.004884955 -0.001984444 0.008910600 -0.002040881 0.000686673 0.015003439 -0.015714352 0.001612672 -0.000065485 0.003137775 0.000356562 -0.009650074 -0.006941966 -0.000333626 -0.003546357 -0.006134778 0.004688759 -0.006971977 0.000050984 -0.001223031 -0.000790428 -0.001228797 0.001910624 -0.000485862 0.002758218 -0.001755641 0.001254375 0.002178400 -0.001551128 0.000043364 -0.001605918 -0.000569226 0.001581942 -0.000012063 0.000364968 -0.000226832 -0.000310050 0.000328990 -0.000298431 0.001147602 0.000052994 0.000266979 0.000240143 -0.000625534 0.003000252 -0.002657579 -0.002555770 -0.005231098 -0.001481000 -0.002164584 0.001881446 0.009445356 -0.000889411 0.001841974 -0.000336949 0.000727633 0.000693688 -0.000911570 0.000736681 -0.006026879 -0.004378379 0.000864131 0.005245075 -0.002802144 -0.002672908 0.000238571 0.001206122 0.001175426 0.001543827 -0.005376771 0.004282966 -0.004114132 0.005035327 -0.001866090 -0.002402754 0.003676733 -0.003729964 -0.005668553 0.004158923 -0.002094507 0.001922800 -0.001355870 -0.003746521 0.000743222 0.001398239 0.003854428 0.018809531 0.004853712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.037451281710 -621.037531324486 -0.000080042777 -621.037530997788 0.000000326699 -621.037443108762 0.000087889025 -621.037442403384 0.000000705378 -621.037443475184 -0.000001071799 -621.037443505363 -0.000000030180 -621.037443520095 -0.000000014732 -621.037443520750 -0.000000000655 -621.037443520806 -0.000000000056 -621.037443520811 -0.000000000005 -621.037443521 11 6.176752682477e+02 -3.534439115904e+03 1.250210115433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 939524096 MDV= 760492167 LenX= 760492167 LenY= 760454090 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13234 0.85938 0.94136 0.91803 0.97743 1.19783 1.24937 0.19383 0.39121 0.43470 1.17435 0.81389 0.71918 0.55561 0.86679 0.86029 0.85080 -0.03063 -0.00650 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0.68453 0.86931 0.91543 0.93153 0.13514 0.19924 0.23089 0.51364 0.28749 0.51494 0.28503 0.51431 0.27818 0.51358 0.26303 0.51514 0.27991 0.51577 0.27965 0.51295 0.26103 0.51080 0.26465 0.51280 0.26241 0.51272 0.25427 0.51187 0.27857 0.51021 0.28071 0.51248 0.27854 0.51822 0.26044 0.50944 0.27031 0.50819 0.22858 0.50828 0.27247 0.51745 0.28414 0.51536 0.28375 0.50816 0.28758 0.50896 0.26174 0.50833 0.26207 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295482 0.262104 -0.467118 -0.519375 0.399635 -0.449957 -0.524000 -0.788773 0.059747 -0.438388 -0.434758 0.166456 -0.837449 -0.213868 -0.680638 0.198872 0.200026 0.207505 0.223390 0.204949 0.204575 0.226022 0.224551 0.224791 0.233018 0.209568 0.209081 0.208989 0.221340 0.220253 0.263227 0.219248 0.198408 0.200893 0.204257 0.229299 0.229601 0.00000 -2.18099711e-01 6.95508452e-01 -2.41400907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5544 1.7678 -0.6136 1.9516 -84.6881 -90.1249 -93.8030 -4.6511 3.1080 -0.0568 4.8505 -0.5862 -4.2643 -4.6511 3.1080 -0.0568 -30.8405 4.4037 26.5191 -0.4900 13.2136 -0.6728 -1.8846 3.4016 8.9541 -0.9744 -3752.1498 -1032.4632 -354.6053 -23.4543 7.0751 28.0067 30.8303 -35.9409 39.5468 -823.7175 -708.4057 -235.0699 12.3569 -12.9690 6.8357 0 -621.0374435 3.522E-9 4.222E-5 3.6062466,-0.4358487,-3.1703979,-3.4579438,2.3106887,-0.0422156 C01 [X(C14H22O1)] -0.2180997 0.6955085 -0.2414009 @ 0.000169678 -0.000000305 0.000146534 -0.000027130 0.000039717 0.000029806 0.000052567 0.000006004 0.000010919 -0.000004805 -0.000015052 0.000003296 0.000091983 0.000026868 0.000021998 0.000001920 0.000007766 -0.000005308 0.000007643 0.000048960 0.000052900 -0.000018724 -0.000041727 0.000024765 -0.000133063 -0.000000155 -0.000049017 0.000106752 0.000029013 0.000013817 -0.000055016 -0.000044067 -0.000009746 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AuxInfo=1/0/N:15,13,8,14,10,6,11,7,3,4,9,5,12,2,1/CRV:7.3,11.3,12.3,13.3/rA:37OCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s5;s6;s5s10;s1s7s9;s9;s1;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000277096 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,8,14,10,6,11,7,3,4,9,5,12,2,1/CRV:7.3,11.3,12.3,13.3/rA:37OCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s5;s6;s5s10;s1s7s9;s9;s1;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18611.inp" -scrdir="/scratch/" chk=000277096-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 000277096 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000064 0.029671 0.008387 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.450982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.5162917355 194 448 194 57 57 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,8,14,10,6,11,7,3,4,9,5,12,2,1/CRV:7.3,11.3,12.3,13.3/rA:37OCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s5;s6;s5s10;s1s7s9;s9;s1;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.323350 0.000000 5.782512 1.555278 0.000000 3.814721 1.554916 2.528228 0.000000 3.770800 1.541066 2.544047 2.504083 0.000000 6.625494 2.578315 1.543438 3.912624 2.940534 0.000000 2.511282 2.576546 3.924679 1.543596 2.982984 5.139332 0.000000 4.686313 1.558345 2.550149 2.544714 2.538387 3.179709 3.045488 0.000000 2.398231 2.583630 3.890935 2.886526 1.482752 4.419342 2.560701 3.261547 0.000000 6.294191 3.047201 2.537491 4.348480 2.565830 1.546012 5.350625 3.885136 3.922770 0.000000 4.881042 2.538892 2.847330 3.693619 1.371809 2.553112 4.337687 3.456962 2.490308 1.516031 0.000000 1.421101 2.904580 4.364889 2.526036 2.480821 5.243381 1.516958 3.411412 1.376901 5.039400 3.725741 0.000000 2.811217 3.974808 5.130129 4.389034 2.591272 5.337706 3.945167 4.535074 1.518902 4.463157 2.955420 2.512922 0.000000 1.478799 5.143965 6.648900 4.455587 4.917438 7.606152 2.930211 5.188917 3.671567 7.481365 6.134649 2.482035 4.167639 0.000000 2.411641 6.565310 8.063309 5.893161 6.143752 8.955869 4.389646 6.646890 4.759098 8.673507 7.244816 3.748335 4.842844 1.527842 0.000000 5.922379 2.182635 1.110035 2.640652 2.871723 2.172026 4.110743 3.496537 4.113760 2.767509 3.071249 4.558138 5.303690 6.879340 8.232953 0.000000 6.400003 2.186308 1.108861 2.836256 3.495797 2.191603 4.261003 2.701280 4.738819 3.505074 3.917735 4.993849 6.070365 7.078214 8.555397 1.783017 0.000000 4.667250 2.192838 2.749199 1.108555 3.474972 4.246238 2.183171 2.793106 3.953117 4.998934 4.587118 3.472672 5.467318 5.052225 6.526006 2.908624 2.605393 0.000000 4.070107 2.176714 2.727066 1.107886 2.731551 4.090287 2.172672 3.499596 3.114314 4.324477 3.708676 2.889226 4.482860 4.890686 6.201459 2.371054 3.189808 1.785453 0.000000 7.654569 3.535083 2.189379 4.707621 3.982582 1.106878 6.055226 4.130619 5.465021 2.189631 3.483185 6.263201 6.360147 8.634134 9.996201 2.522674 2.507660 4.887650 4.767617 0.000000 6.799084 2.829976 2.182133 4.299042 3.257517 1.107006 5.363464 2.847584 4.645161 2.182288 2.979864 5.445133 5.527042 7.665601 9.030858 3.090934 2.537867 4.567178 4.720929 1.774441 0.000000 2.935841 2.975917 4.347774 2.188215 3.599844 5.519365 1.110158 2.862369 3.217322 5.910064 4.965325 2.173092 4.544849 2.880226 4.403355 4.746866 4.485529 2.431122 3.078705 6.445330 5.540619 0.000000 2.666773 3.515047 4.694351 2.178186 3.883910 6.010900 1.108940 4.103510 3.336873 6.195228 5.184033 2.154311 4.577496 2.874089 4.182305 4.675702 4.973862 2.590091 2.411532 6.854830 6.339321 1.774543 0.000000 5.447430 2.208623 2.769805 3.513664 2.847357 2.826722 4.077289 1.103703 3.753498 3.542863 3.364535 4.204064 4.795182 6.028500 7.422581 3.830729 2.962877 3.782548 4.352287 3.754353 2.161145 3.915367 5.156386 0.000000 3.978459 2.214941 3.521636 2.851264 2.748642 4.128158 2.749449 1.104023 2.949437 4.569045 3.820372 2.897302 4.120073 4.336404 5.754401 4.360776 3.755399 3.233591 3.855338 5.141280 3.770102 2.360593 3.828855 1.775869 0.000000 5.332479 2.204922 2.835323 2.752220 3.503112 3.661387 3.346877 1.107565 4.203219 4.662950 4.428652 4.102231 5.557164 5.618219 7.124246 3.763373 2.534035 2.541100 3.766343 4.426196 3.314416 2.954747 4.271892 1.791828 1.794435 0.000000 6.771597 3.689597 2.963233 4.743653 3.201380 2.187213 5.835326 4.771946 4.469965 1.112837 2.147836 5.555236 4.944147 8.032845 9.177779 2.770221 3.919409 5.383626 4.460333 2.412914 3.074952 6.530693 6.543508 4.556428 5.478521 5.474802 0.000000 6.983865 3.938131 3.485578 5.339951 3.351554 2.191808 6.241692 4.488133 4.587283 1.109548 2.161865 5.800157 4.872803 8.170854 9.307818 3.830474 4.343825 5.983186 5.395152 2.632263 2.418815 6.719487 7.143424 3.904564 5.106751 5.299528 1.766578 0.000000 4.968500 3.535025 3.931741 4.542710 2.132965 3.538171 4.956278 4.378263 2.695018 2.223960 1.098359 4.050340 2.552211 6.321751 7.247623 4.045467 5.011714 5.519530 4.466092 4.379297 3.914583 5.630069 5.734523 4.249654 4.557552 5.407384 2.609484 2.503538 0.000000 3.674960 4.237398 5.302111 4.971687 2.836564 5.222300 4.648367 4.553358 2.176670 4.283458 2.888127 3.297204 1.106365 4.887147 5.558181 5.631647 6.239897 6.001980 5.189392 6.247327 5.245545 5.092451 5.423559 4.563814 4.147623 5.638237 4.904898 4.451414 2.365604 0.000000 2.316308 4.731572 6.020062 4.906933 3.506262 6.348708 4.126135 5.152050 2.164960 5.548819 4.036949 2.609202 1.100400 3.558128 3.962563 6.194126 6.893268 5.951800 5.041785 7.390972 6.489720 4.633836 4.609882 5.509111 4.542670 6.110971 6.029071 5.956048 3.643128 1.797064 0.000000 3.467624 4.427712 5.358116 4.791251 2.958908 5.501104 4.534727 5.258627 2.180336 4.418378 2.989785 3.192670 1.107844 4.914215 5.474136 5.329175 6.381004 5.898345 4.631004 6.426655 5.866945 5.302128 5.032244 5.498392 5.005834 6.269850 4.661884 4.839309 2.341599 1.781937 1.783495 0.000000 2.135269 5.165687 6.586359 4.187807 5.208215 7.719431 2.671553 5.284764 4.138517 7.750779 6.504316 2.790554 4.895464 1.108500 2.182356 6.742416 6.894182 4.604186 4.587506 8.685063 7.843690 2.591378 2.276102 6.245877 4.555357 5.528387 8.241022 8.542253 6.822500 5.687326 4.424024 5.554764 0.000000 2.123844 5.059668 6.601409 4.586185 4.939565 7.472553 3.119320 4.774304 3.813714 7.453249 6.162446 2.752626 4.353551 1.110123 2.188894 7.005289 6.956497 5.100962 5.234585 8.524326 7.372847 2.716946 3.357980 5.540058 3.795891 5.169394 8.135851 8.060203 6.411328 4.856163 3.814079 5.267867 1.799972 0.000000 3.387302 7.312642 8.819546 6.573018 7.040955 9.766509 5.033136 7.247974 5.712432 9.592322 8.197287 4.619898 5.878845 2.174673 1.105488 9.033924 9.213013 7.073038 6.958188 10.803197 9.783519 4.854891 4.759640 8.047953 6.314274 7.606361 10.135559 10.229732 8.258440 6.535835 5.007395 6.557792 2.524952 2.539632 0.000000 2.661085 6.817963 8.333088 6.375240 6.198815 9.059490 4.932231 6.839503 4.757779 8.645630 7.172569 4.006322 4.528769 2.176583 1.103391 8.558198 8.907790 7.106444 6.703280 10.131011 9.077258 4.957185 4.917154 7.485377 5.897059 7.439393 9.190487 9.168173 7.042017 5.107697 3.528318 5.188270 3.100338 2.532357 1.793908 0.000000 2.658610 6.883735 8.307581 6.085353 6.398606 9.248187 4.654358 7.192799 5.005379 8.885457 7.450159 4.019825 5.032927 2.174938 1.103580 8.331161 8.847355 6.751541 6.201311 10.250797 9.447689 4.884055 4.248978 8.007848 6.400584 7.683209 9.265881 9.575734 7.398860 5.884012 4.161668 5.460083 2.529690 3.104361 1.793602 1.788196 0.000000 C14H22O 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 0 184.14919999999995 AuxInfo=1/0/N:15,13,8,14,10,6,11,7,3,4,9,5,12,2,1/CRV:7.3,11.3,12.3,13.3/rA:37OCCCC3CCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s2;s5;s6;s5s10;s1s7s9;s9;s1;s14;s3;s3;s4;s4;s6;s6;s7;s7;s8;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2722437 0.3441677 0.2943119 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= 9045 NPrTT= 44932 LenC2= 8441 LenP2D= 28016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 8.33D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.682118996644 -620.772899313089 -0.090780316445 -620.988108262826 -0.215208949737 -620.973504102147 0.014604160679 -621.035214293878 -0.061710191731 -621.037341724524 -0.002127430646 -621.037435783562 -0.000094059037 -621.037498607838 -0.000062824276 -621.037500499440 -0.000001891602 -621.037463252868 0.000037246572 -621.037463587927 -0.000000335059 -621.037463560511 0.000000027416 -621.037463614101 -0.000000053590 -621.037463619151 -0.000000005049 -621.037463619530 -0.000000000380 -621.037463619618 -0.000000000088 -621.037463619614 0.000000000004 -621.037463620 17 6.176752135271e+02 -3.534439396887e+03 1.250210428005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 939524096 MDV= 760491839 LenX= 760491839 LenY= 760453762 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= 18915 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= 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= 939523528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616147. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 4.07D+02 1.70D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 1.62D+02 3.17D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 3.30D-01 5.33D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 5.83D-05 4.62D-04. 48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.65D-09 2.94D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.27D-13 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 495 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.348 21.657 151.978 -0.932 0.544 110.774 362.727 82.791 277.745 0.906 0.958 190.326 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2460.300S 2018-03-21T00:08:29.000+01:00 -18.76958 -9.94760 -9.93848 -9.90366 -9.89919 -9.88893 -9.88890 -9.88823 -9.88817 -9.88627 -9.88305 -9.88122 -9.87743 -9.87328 -9.86765 -0.94191 -0.76972 -0.72153 -0.70222 -0.68381 -0.66255 -0.64021 -0.60417 -0.59601 -0.56838 -0.55150 -0.52739 -0.50016 -0.47511 -0.43298 -0.42658 -0.42456 -0.41946 -0.40319 -0.38271 -0.37334 -0.36324 -0.36001 -0.35524 -0.34546 -0.34121 -0.34038 -0.33033 -0.32851 -0.32345 -0.31766 -0.30447 -0.30286 -0.29802 -0.29040 -0.27692 -0.26655 -0.25316 -0.24740 -0.24115 -0.21413 -0.15498 -0.02806 0.05376 0.06476 0.07822 0.09234 0.09856 0.10390 0.11161 0.11694 0.12445 0.12911 0.13669 0.14048 0.14416 0.14752 0.15634 0.15797 0.16055 0.16453 0.17066 0.17520 0.17952 0.18693 0.19080 0.19317 0.19590 0.19875 0.20423 0.21079 0.21369 0.21946 0.22207 0.22700 0.23636 0.25137 0.25570 0.25817 0.26853 0.27265 0.27591 0.28222 0.28758 0.29599 0.31023 0.31341 0.32146 0.33196 0.34574 0.35231 0.35865 0.36285 0.37444 0.38295 0.38810 0.39649 0.39818 0.41312 0.42216 0.42951 0.43657 0.45268 0.45934 0.47225 0.48532 0.50389 0.50738 0.51246 0.51930 0.53273 0.55165 0.56959 0.58176 0.58764 0.60427 0.61381 0.63338 0.64433 0.71493 0.72659 0.74706 0.75336 0.77755 0.83499 0.85176 0.87117 0.88576 0.90903 0.92186 0.93080 0.95679 0.97439 0.98079 1.00402 1.00911 1.01476 1.04492 1.06804 1.07816 1.08057 1.09090 1.09724 1.10267 1.11976 1.13867 1.15382 1.15904 1.17153 1.17566 1.18737 1.20290 1.21285 1.25341 1.26350 1.28254 1.31424 1.32211 1.33732 1.40748 1.43373 1.46991 1.51925 1.79034 22.38943 22.51056 22.56225 22.59594 22.61650 22.62870 22.64288 22.65855 22.67131 22.68927 22.69836 22.74190 22.76578 22.81957 41.57910 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 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.295586 0.261872 -0.466821 -0.519441 0.399844 -0.450038 -0.524077 -0.788883 0.059526 -0.438350 -0.434663 0.166678 -0.837403 -0.213832 -0.680620 0.198827 0.199962 0.207521 0.223416 0.204944 0.204597 0.226031 0.224557 0.224819 0.233057 0.209606 0.209064 0.208966 0.221362 0.220216 0.263195 0.219221 0.198429 0.200862 0.204251 0.229295 0.229596 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 O C C C C C C C C C C C C C C -0.295586 0.261872 -0.068031 -0.088504 0.399844 -0.040497 -0.073489 -0.121401 0.059526 -0.020321 -0.213301 0.166678 -0.134771 0.185459 -0.017478 0.00000 -2.37948483e-01 -7.10585654e-01 1.67079164e-01 2.15347898e+02 2.16567386e+01 1.51977929e+02 -9.31839295e-01 5.44122233e-01 1.10773515e+02 -17.0500 -0.0009 -0.0006 -0.0005 5.8112 14.0065 47.9444 60.7419 75.0338 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 47.8770 60.7234 75.0265 95.4970 146.3540 163.8159 188.6387 190.6462 223.1155 238.6163 242.7954 271.2297 281.3357 293.8798 325.3926 343.9441 348.5927 377.2702 434.8483 438.2509 496.0927 506.5051 526.8024 605.6196 624.2916 661.5688 679.8081 740.7304 800.7386 812.4759 815.9295 859.1516 862.1555 876.6506 903.2334 921.8549 946.8541 970.0692 1002.4809 1016.3968 1025.5084 1030.0038 1038.5205 1047.9830 1091.6063 1100.4872 1108.8133 1114.6458 1130.7366 1147.7134 1153.5304 1169.4033 1188.6178 1211.5434 1219.2308 1245.6705 1255.7402 1274.3079 1290.4675 1323.2049 1336.5298 1342.3065 1344.3682 1350.3710 1361.3652 1368.5115 1385.0774 1392.0830 1396.8475 1452.3086 1454.1308 1456.2298 1459.3693 1467.6581 1468.5041 1470.6451 1477.0574 1478.0885 1481.9097 1490.0411 1496.0507 1634.9932 1648.8679 2933.1320 2948.5095 2956.7686 2959.5060 2970.1783 2971.0474 2974.7640 2979.4217 2993.9708 2994.5824 2999.8556 3012.3333 3017.3602 3034.2642 3041.3853 3042.8239 3068.3809 3085.5390 3091.6928 3103.8892 3109.1688 3112.2184 3.2943 1.9900 2.2466 3.4667 2.8291 2.2353 1.1617 1.2740 2.3906 1.5142 1.4707 3.4817 2.5385 1.8977 2.5357 2.6085 2.9494 2.7905 3.5142 3.4214 2.8712 3.6774 3.0301 3.1524 3.8375 3.5834 2.8496 2.3881 1.6941 1.5670 1.2394 1.9372 2.0301 1.7711 2.1357 1.8661 1.8405 1.9583 1.7656 2.0441 1.9836 2.5126 1.5360 1.9248 2.3492 1.7706 1.6040 2.0377 1.4231 1.2832 2.8234 2.2266 2.0370 1.8364 1.5889 1.5278 1.1825 1.6438 1.8168 1.4743 1.4036 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