Gaussian 09 GINC-KIMIK2080 CBGUSER 000257689 EM64L-G09RevD.01 22-Feb-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 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,12.3/rA:34OOCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s7;s12;s12;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23046.inp" -scrdir="/scratch/" chk=000257689.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 000257689 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 16 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 10 33 11 34 5 7 8 15 6 7 9 16 6 10 17 11 18 12 9 19 20 21 22 23 24 25 26 13 14 27 28 29 30 31 32 1.4457 0.9741 1.4371 0.9761 1.5647 1.5251 1.557 1.0951 1.5634 1.5262 1.5562 1.0961 1.5671 1.5298 1.1124 1.5286 1.1142 1.3329 1.5538 1.0983 1.1004 1.0999 1.1011 1.1038 1.1042 1.1063 1.1077 1.4983 1.4988 1.0978 1.0984 1.098 1.0988 1.0979 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 4 3 3 3 9 9 19 4 4 4 8 8 21 1 1 1 5 5 23 2 2 2 6 6 25 7 7 13 12 12 12 27 27 28 12 12 12 30 30 31 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 34 7 8 15 8 15 15 7 9 16 9 16 16 6 10 17 10 17 17 5 11 18 11 18 18 4 12 12 9 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 110.0446 110.391 101.3077 107.5551 114.4746 100.5895 117.2422 114.0018 99.6555 110.1377 113.3284 100.6265 117.8052 113.7992 103.1733 111.505 110.7574 112.5588 110.6983 108.1357 102.9958 115.0771 108.2664 112.3497 109.8146 108.1671 96.6253 131.6364 131.7375 103.2824 112.2498 110.7376 112.2488 111.3514 107.0457 103.6446 110.7582 111.7487 111.5308 112.2509 106.9877 104.6162 109.045 108.6069 112.756 111.9009 109.6977 110.9731 108.9511 102.4862 111.2965 112.9027 109.8459 122.4883 122.6313 114.8802 111.2143 110.998 112.6627 107.3897 107.2277 107.0822 110.8637 111.1449 112.7844 107.2645 107.0916 107.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 34 34 34 7 7 7 8 8 8 15 15 15 5 5 8 8 15 15 5 5 5 7 7 7 15 15 15 7 7 7 9 9 9 16 16 16 6 6 9 9 16 16 6 6 6 7 7 7 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 6 6 6 17 17 17 4 4 4 5 5 5 18 18 18 3 3 4 4 3 3 3 19 19 19 20 20 20 7 7 7 14 14 14 7 7 7 13 13 13 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 5 23 24 6 25 26 6 10 17 6 10 17 6 10 17 4 12 4 12 4 12 9 19 20 9 19 20 9 19 20 5 11 18 5 11 18 5 11 18 3 12 3 12 3 12 8 21 22 8 21 22 8 21 22 4 11 18 4 11 18 4 11 18 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 13 14 13 14 4 21 22 4 21 22 4 21 22 27 28 29 27 28 29 30 31 32 30 31 32 179.5797 -59.562 59.9406 -62.104 60.7759 177.1148 30.7217 -90.3226 149.2053 -74.3378 164.6179 44.1458 157.873 36.8287 -83.6434 -54.7818 125.5316 55.7243 -123.9623 179.8975 0.2109 70.7439 -50.3812 -169.9556 -34.823 -155.9482 84.4774 -161.1938 77.6811 -41.8933 -38.3853 -160.9917 77.8799 66.7811 -55.8253 -176.9537 -164.4477 72.9458 -48.1826 57.5231 -122.7909 -55.2598 124.4263 -179.5311 0.155 -70.734 169.5378 50.3547 33.7768 -85.9514 154.8655 160.7517 41.0235 -78.1597 4.7033 129.1192 -110.452 125.029 -110.5551 9.8736 -113.8214 10.5945 131.0232 -171.5603 70.0754 -54.1582 73.0405 -45.3238 -169.5574 -49.5617 -167.9261 67.8403 -73.2046 165.2805 41.208 169.3539 47.8391 -76.2334 47.9778 -73.537 162.3905 179.702 -0.1269 0.1192 -179.7096 0.6108 119.8102 -120.1391 121.7366 -119.0641 0.9867 -118.2651 0.9342 120.985 121.3404 -119.1621 0.919 -58.8184 60.679 -179.2398 119.6018 -121.1924 -0.48 -60.2391 58.9667 179.6791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7399 LenP2D= 25060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.06D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00336 0.00389 0.00710 0.00770 0.00785 0.00949 0.00979 0.01190 0.01404 0.02163 0.02398 0.02931 0.03088 0.03229 0.04067 0.04184 0.04327 0.04467 0.04737 0.04827 0.04920 0.05178 0.05262 0.05413 0.05455 0.05465 0.05727 0.05774 0.06174 0.06730 0.06821 0.06986 0.07005 0.07036 0.07290 0.07321 0.09289 0.09636 0.10339 0.11017 0.11461 0.11844 0.12006 0.13560 0.13929 0.15130 0.15646 0.15991 0.15999 0.16000 0.16000 0.16002 0.16023 0.16129 0.16527 0.22209 0.22561 0.23055 0.23692 0.24421 0.24967 0.25003 0.25086 0.25147 0.26116 0.27117 0.28145 0.28597 0.29720 0.30507 0.31978 0.32345 0.32527 0.32553 0.32961 0.33104 0.33196 0.33303 0.33655 0.33686 0.33761 0.33827 0.33837 0.33875 0.33909 0.33922 0.33966 0.34075 0.34181 0.34233 0.39315 0.41779 0.51560 0.52479 0.59464 RFO step: Lambda=-3.02263984D-07. 1 2 3 0.00147705 0.00000111 0.00000000 0.00000070 0.00000019 0.00000019 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 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 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 2.79204 1.87021 2.79088 1.87207 2.96335 2.90086 2.95523 2.08239 2.96550 2.89997 2.95068 2.07792 2.98676 2.89146 2.09444 2.89915 2.09775 2.56900 2.98012 2.08949 2.08754 2.08717 2.08508 2.10117 2.10113 2.09634 2.08457 2.87535 2.87628 2.09515 2.09503 2.08233 2.09504 2.09538 2.08309 1.91042 1.88570 1.77220 1.87619 1.98852 1.76089 2.05461 1.98450 1.74073 1.92562 1.97546 1.75788 2.05594 1.98356 1.79490 1.96542 1.92271 1.96756 1.92985 1.88315 1.80180 2.04556 1.87615 1.97248 1.88689 1.87408 1.68493 2.29767 2.30059 1.80026 1.94666 1.92984 1.96664 1.93877 1.88198 1.80219 1.91915 1.96305 1.93601 1.97309 1.87098 1.86844 1.93064 1.92620 1.91627 1.92297 1.89936 1.96348 1.93586 1.81651 1.90166 1.95207 1.89236 2.14210 2.14608 1.99500 1.93477 1.93294 1.96241 1.85827 1.88639 1.88509 1.93238 1.93470 1.96569 1.85684 1.88366 1.88631 3.12673 -1.06913 1.03382 -1.08759 1.04739 3.07899 0.54586 -1.57679 2.60327 -1.29477 2.86576 0.76264 2.77277 0.65011 -1.45302 -0.96092 2.18283 0.96935 -2.17009 3.13884 -0.00060 1.25652 -0.85862 -2.95266 -0.59209 -2.70724 1.48190 -2.80866 1.35938 -0.73466 -0.66052 -2.84084 1.33160 1.17830 -1.00202 -3.11277 -2.86016 1.24271 -0.86804 0.99740 -2.14635 -0.97538 2.16406 3.14104 -0.00271 -1.21878 2.99757 0.91390 0.60850 -1.45832 2.74119 2.82409 0.75726 -1.32641 0.07058 2.29759 -1.91377 2.19178 -1.86439 0.20744 -1.98178 0.24524 2.31706 3.05148 0.95495 -1.13672 1.03009 -1.06645 3.12507 -1.10599 3.08065 0.98898 -1.04482 3.08419 0.99242 -3.13692 0.99208 -1.09969 1.06702 -1.08716 3.10426 3.13393 -0.00195 -0.00479 -3.14067 -0.00990 2.04515 -2.13584 2.09163 -2.13650 -0.03431 -2.07768 -0.02263 2.07957 2.12464 -2.09985 0.01090 -1.02221 1.03648 -3.13595 2.10666 -2.11999 -0.00413 -1.02966 1.02687 -3.14045 0.00000 0.00005 -0.00005 0.00003 0.00002 -0.00003 0.00003 0.00000 -0.00010 -0.00002 -0.00001 0.00001 -0.00006 -0.00003 -0.00002 -0.00006 0.00004 -0.00008 -0.00010 -0.00001 0.00003 0.00002 0.00005 0.00001 -0.00001 0.00003 0.00006 -0.00003 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00006 0.00003 0.00004 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00013 0.00002 0.00010 0.00001 0.00005 -0.00004 0.00006 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00007 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00024 0.00015 -0.00005 0.00010 0.00003 -0.00002 -0.00006 0.00000 0.00005 -0.00009 -0.00002 0.00008 0.00004 -0.00004 0.00002 0.00008 -0.00011 -0.00001 0.00000 0.00002 -0.00003 -0.00010 0.00002 0.00005 0.00004 0.00002 -0.00001 0.00000 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0.00018 0.00011 0.00021 -0.00012 -0.00009 -0.00011 -0.00008 0.00020 0.00029 0.00031 0.00019 0.00028 0.00029 0.00016 0.00024 0.00026 0.00005 0.00006 0.00006 0.00002 0.00003 0.00003 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00002 -0.00010 0.00002 -0.00007 0.00000 0.00020 -0.00015 0.00012 0.00001 -0.00022 0.00003 -0.00003 0.00003 -0.00005 -0.00014 -0.00012 -0.00005 -0.00004 -0.00004 -0.00029 0.00001 0.00009 0.00005 0.00008 0.00001 -0.00002 0.00013 0.00011 -0.00005 -0.00009 0.00005 0.00004 0.00010 0.00002 0.00006 0.00010 -0.00001 -0.00006 -0.00021 0.00026 -0.00010 -0.00008 0.00013 0.00000 0.00033 -0.00022 -0.00003 -0.00007 -0.00011 0.00010 0.00006 0.00003 0.00055 -0.00038 -0.00005 -0.00017 -0.00003 -0.00011 0.00039 -0.00073 0.00026 0.00029 -0.00001 -0.00012 0.00013 0.00003 -0.00024 0.00046 -0.00022 0.00010 -0.00011 0.00003 -0.00058 0.00036 -0.00023 0.00026 0.00012 -0.00031 0.00003 0.00037 -0.00010 -0.00007 0.00008 -0.00011 -0.00012 0.00019 -0.00010 0.00021 -0.00005 0.00005 -0.00007 0.00002 -0.00004 0.00000 0.00010 0.00003 -0.00008 0.00000 -0.00006 0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00327 -0.00357 -0.00321 -0.00100 -0.00130 -0.00132 0.00076 0.00116 0.00098 0.00085 0.00125 0.00107 0.00072 0.00112 0.00094 -0.00016 -0.00017 0.00003 0.00002 0.00005 0.00004 -0.00021 0.00016 0.00015 -0.00002 0.00034 0.00033 -0.00013 0.00023 0.00023 0.00080 0.00183 0.00123 0.00080 0.00184 0.00123 0.00073 0.00177 0.00116 -0.00024 -0.00022 -0.00008 -0.00007 -0.00010 -0.00008 -0.00023 0.00030 0.00030 0.00005 0.00057 0.00058 -0.00008 0.00044 0.00045 -0.00095 -0.00156 -0.00147 -0.00107 -0.00168 -0.00159 -0.00159 -0.00220 -0.00212 -0.00057 -0.00036 -0.00035 -0.00041 -0.00021 -0.00020 0.00002 0.00023 0.00024 -0.00096 -0.00065 -0.00065 -0.00022 0.00008 0.00008 -0.00030 0.00001 0.00001 0.00072 0.00050 0.00070 0.00048 -0.00004 -0.00080 -0.00064 -0.00042 -0.00119 -0.00102 -0.00065 -0.00141 -0.00125 -0.00093 -0.00092 -0.00086 -0.00073 -0.00072 -0.00066 0.00079 0.00082 0.00085 0.00060 0.00063 0.00065 0.00002 0.00004 0.00003 0.00001 0.00025 -0.00019 0.00017 0.00000 -0.00026 0.00006 -0.00005 0.00002 -0.00003 -0.00012 -0.00012 -0.00013 -0.00002 -0.00004 -0.00027 -0.00001 0.00008 0.00005 0.00006 0.00000 -0.00002 0.00010 0.00010 -0.00005 -0.00008 0.00003 0.00003 0.00007 0.00001 0.00004 0.00007 0.00023 0.00009 -0.00026 0.00035 -0.00006 -0.00010 0.00007 0.00001 0.00038 -0.00031 -0.00005 0.00001 -0.00007 0.00006 0.00008 0.00011 0.00044 -0.00039 -0.00005 -0.00016 -0.00006 -0.00021 0.00041 -0.00067 0.00029 0.00031 -0.00001 -0.00012 0.00013 0.00003 -0.00026 0.00052 -0.00021 0.00006 -0.00012 0.00001 -0.00051 0.00031 -0.00021 0.00022 0.00014 -0.00009 0.00007 0.00029 -0.00015 -0.00017 0.00003 -0.00009 -0.00005 0.00028 -0.00015 0.00008 -0.00005 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00008 0.00003 -0.00008 0.00000 -0.00006 0.00004 0.00001 0.00004 -0.00002 -0.00001 -0.00313 -0.00333 -0.00304 -0.00094 -0.00123 -0.00116 0.00090 0.00126 0.00108 0.00101 0.00137 0.00119 0.00077 0.00113 0.00094 -0.00021 -0.00021 0.00006 0.00006 0.00003 0.00003 -0.00041 -0.00004 -0.00008 -0.00019 0.00018 0.00014 -0.00021 0.00016 0.00012 0.00091 0.00196 0.00138 0.00100 0.00205 0.00147 0.00078 0.00183 0.00125 -0.00024 -0.00023 -0.00002 -0.00002 -0.00006 -0.00006 -0.00046 0.00000 -0.00003 -0.00013 0.00034 0.00030 -0.00018 0.00029 0.00025 -0.00109 -0.00182 -0.00165 -0.00112 -0.00184 -0.00167 -0.00162 -0.00235 -0.00218 -0.00083 -0.00078 -0.00063 -0.00075 -0.00070 -0.00054 -0.00032 -0.00027 -0.00011 -0.00076 -0.00053 -0.00042 0.00005 0.00028 0.00038 -0.00012 0.00011 0.00022 0.00060 0.00041 0.00059 0.00041 0.00016 -0.00052 -0.00033 -0.00023 -0.00091 -0.00073 -0.00049 -0.00117 -0.00099 -0.00088 -0.00086 -0.00080 -0.00071 -0.00069 -0.00063 0.00073 0.00077 0.00079 0.00056 0.00060 0.00062 2.79206 1.87025 2.79091 1.87208 2.96359 2.90067 2.95540 2.08239 2.96524 2.90003 2.95064 2.07793 2.98673 2.89135 2.09432 2.89902 2.09773 2.56896 2.97985 2.08948 2.08762 2.08722 2.08514 2.10117 2.10111 2.09643 2.08467 2.87529 2.87621 2.09518 2.09505 2.08240 2.09505 2.09542 2.08316 1.91065 1.88578 1.77194 1.87654 1.98845 1.76079 2.05468 1.98451 1.74111 1.92531 1.97540 1.75789 2.05586 1.98362 1.79498 1.96553 1.92315 1.96717 1.92980 1.88299 1.80175 2.04536 1.87657 1.97180 1.88718 1.87439 1.68492 2.29755 2.30072 1.80029 1.94641 1.93036 1.96643 1.93883 1.88186 1.80220 1.91864 1.96335 1.93580 1.97331 1.87113 1.86835 1.93071 1.92649 1.91612 1.92281 1.89940 1.96339 1.93581 1.81679 1.90151 1.95215 1.89231 2.14215 2.14602 1.99501 1.93473 1.93295 1.96249 1.85829 1.88632 1.88508 1.93232 1.93474 1.96570 1.85688 1.88364 1.88630 3.12360 -1.07246 1.03077 -1.08853 1.04616 3.07784 0.54676 -1.57553 2.60434 -1.29376 2.86713 0.76382 2.77353 0.65124 -1.45207 -0.96113 2.18261 0.96941 -2.17003 3.13888 -0.00057 1.25612 -0.85866 -2.95274 -0.59228 -2.70706 1.48205 -2.80887 1.35954 -0.73454 -0.65961 -2.83887 1.33298 1.17929 -0.99997 -3.11130 -2.85938 1.24454 -0.86680 0.99717 -2.14658 -0.97540 2.16404 3.14098 -0.00277 -1.21925 2.99758 0.91387 0.60837 -1.45799 2.74149 2.82391 0.75755 -1.32616 0.06948 2.29578 -1.91542 2.19066 -1.86623 0.20576 -1.98341 0.24289 2.31488 3.05065 0.95416 -1.13735 1.02934 -1.06715 3.12453 -1.10631 3.08039 0.98887 -1.04558 3.08366 0.99200 -3.13688 0.99236 -1.09930 1.06690 -1.08704 3.10448 3.13453 -0.00154 -0.00420 -3.14027 -0.00973 2.04463 -2.13617 2.09140 -2.13742 -0.03504 -2.07817 -0.02380 2.07858 2.12376 -2.10071 0.01010 -1.02292 1.03579 -3.13658 2.10740 -2.11922 -0.00333 -1.02910 1.02747 -3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000024 0.006233 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.546133e-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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 10 33 11 34 5 7 8 15 6 7 9 16 6 10 17 11 18 12 9 19 20 21 22 23 24 25 26 13 14 27 28 29 30 31 32 1.4775 0.9897 1.4769 0.9907 1.5681 1.5351 1.5638 1.102 1.5693 1.5346 1.5614 1.0996 1.5805 1.5301 1.1083 1.5342 1.1101 1.3595 1.577 1.1057 1.1047 1.1045 1.1034 1.1119 1.1119 1.1093 1.1031 1.5216 1.5221 1.1087 1.1086 1.1019 1.1086 1.1088 1.1023 -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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 11 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 4 3 3 3 9 9 19 4 4 4 8 8 21 1 1 1 5 5 23 2 2 2 6 6 25 7 7 13 12 12 12 27 27 28 12 12 12 30 30 31 1 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 34 7 8 15 8 15 15 7 9 16 9 16 16 6 10 17 10 17 17 5 11 18 11 18 18 4 12 12 9 19 20 19 20 20 8 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 13 14 14 27 28 29 28 29 29 30 31 32 31 32 32 109.459 108.0424 101.5398 107.4975 113.9336 100.8915 117.7205 113.7036 99.7364 110.3298 113.1853 100.7193 117.7965 113.6497 102.8401 112.6105 110.1631 112.7327 110.5725 107.8964 103.2357 117.2022 107.4957 113.0147 108.1108 107.377 96.5394 131.6465 131.814 103.1471 111.5356 110.5718 112.6804 111.0834 107.8294 103.2578 109.959 112.4743 110.9252 113.0498 107.1995 107.0538 110.6175 110.3631 109.794 110.1782 108.8255 112.4993 110.9164 104.0785 108.9568 111.8454 108.4241 122.7332 122.9611 114.3049 110.8542 110.749 112.4376 106.4709 108.0825 108.0076 110.7173 110.8503 112.6258 106.3892 107.9256 108.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 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 33 33 33 34 34 34 7 7 7 8 8 8 15 15 15 5 5 8 8 15 15 5 5 5 7 7 7 15 15 15 7 7 7 9 9 9 16 16 16 6 6 9 9 16 16 6 6 6 7 7 7 16 16 16 3 3 3 10 10 10 17 17 17 3 3 3 6 6 6 17 17 17 4 4 4 5 5 5 18 18 18 3 3 4 4 3 3 3 19 19 19 20 20 20 7 7 7 14 14 14 7 7 7 13 13 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 5 23 24 6 25 26 6 10 17 6 10 17 6 10 17 4 12 4 12 4 12 9 19 20 9 19 20 9 19 20 5 11 18 5 11 18 5 11 18 3 12 3 12 3 12 8 21 22 8 21 22 8 21 22 4 11 18 4 11 18 4 11 18 1 23 24 1 23 24 1 23 24 2 25 26 2 25 26 2 25 26 13 14 13 14 4 21 22 4 21 22 4 21 22 27 28 29 27 28 29 30 31 32 30 31 179.1483 -61.2569 59.2334 -62.3143 60.0113 176.4134 31.2756 -90.3436 149.1561 -74.1847 164.1961 43.6958 158.8678 37.2487 -83.2517 -55.0567 125.0667 55.5397 -124.3369 179.8424 -0.0341 71.9935 -49.1955 -169.1752 -33.9245 -155.1134 84.9069 -160.9244 77.8866 -42.0931 -37.8452 -162.7679 76.2948 67.5114 -57.4113 -178.3486 -163.8752 71.2021 -49.7352 57.1469 -122.9768 -55.8849 123.9913 179.9683 -0.1555 -69.8312 171.7482 52.3625 34.8648 -83.5558 157.0585 161.8084 43.3878 -75.9979 4.0438 131.6424 -109.6509 125.5798 -106.8215 11.8852 -113.5477 14.0509 132.7576 174.8372 54.7145 -65.1294 59.0198 -61.1029 179.0532 -63.3688 176.5085 56.6646 -59.8635 176.7111 56.8615 -179.7324 56.8422 -63.0074 61.1359 -62.2895 177.8609 179.5609 -0.1118 -0.2745 -179.9473 -0.5671 117.1785 -122.3744 119.8417 -122.4127 -1.9656 -119.0423 -1.2967 119.1504 121.7329 -120.3127 0.6247 -58.5684 59.386 -179.6766 120.7029 -121.4666 -0.2366 -58.995 58.8355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 1.13231 0.85953 0.94182 0.90774 1.05771 1.11376 1.28548 0.35055 0.32559 0.47116 1.13228 0.85955 0.94288 0.89000 1.34208 1.14889 0.97264 0.53060 0.41266 0.19242 1.17431 0.81397 0.71873 0.64353 0.86569 0.89371 0.86753 0.14402 0.19563 0.07123 1.17431 0.81397 0.71993 0.64422 0.85312 0.88372 0.88838 0.08072 0.10370 0.14140 1.17434 0.81402 0.72359 0.58363 0.87823 0.85708 0.88027 0.08114 -0.00022 0.08616 1.17437 0.81400 0.72696 0.57277 0.86460 0.86076 0.88484 0.00206 0.04480 0.19734 1.17442 0.81374 0.74584 0.36993 0.90232 0.83267 0.84220 -0.08018 0.01824 0.02819 1.17431 0.81418 0.72473 0.62419 0.92152 0.84719 0.88630 0.25135 0.09012 0.15194 1.17429 0.81420 0.72266 0.63434 0.92841 0.88865 0.84219 0.23089 0.15842 0.08374 1.17441 0.81412 0.74763 0.63252 0.73216 0.92254 0.93529 0.05284 0.18757 0.23974 1.17439 0.81414 0.74420 0.64250 0.91293 0.87832 0.80506 0.16270 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176.12719999999996 AuxInfo=1/0/N:13,14,8,9,10,11,12,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,12.3/rA:34OOCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s7;s12;s12;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.506272 0.000000 3.840516 4.813187 0.000000 4.360739 3.135480 2.290849 0.000000 2.418704 3.915509 1.568136 2.469095 0.000000 2.937132 2.503776 2.461443 1.569273 1.580526 0.000000 4.355563 4.532040 1.535068 1.534599 2.403871 2.373213 0.000000 4.934976 4.791152 1.563838 2.460582 2.525725 3.009394 2.389394 0.000000 5.228664 3.718166 2.460577 1.561435 2.984362 2.569687 2.384206 1.577012 0.000000 1.477481 4.812164 2.577832 3.638711 1.530097 2.590044 3.217381 3.895227 4.442480 0.000000 3.379061 1.476871 3.687214 2.649034 2.597642 1.534164 3.806993 3.774181 3.125199 3.580597 0.000000 5.171482 5.560409 2.641613 2.642902 3.572191 3.528331 1.359454 3.553121 3.546680 3.985359 5.005999 0.000000 6.110036 5.763492 4.018109 3.208244 4.741227 4.245821 2.529877 4.716655 4.260462 5.137610 5.590053 1.521568 0.000000 5.703538 6.935671 3.210301 4.021073 4.291792 4.694691 2.533051 4.273454 4.715058 4.360028 6.212308 1.522064 2.557007 0.000000 4.161469 5.864439 1.101955 3.345088 2.252863 3.447396 2.268135 2.246204 3.449765 2.742731 4.672458 2.951330 4.458510 2.959921 0.000000 5.038487 3.003982 3.343212 1.099585 3.459111 2.242861 2.266690 3.449304 2.241571 4.475128 3.050176 2.954018 2.960636 4.461879 4.352818 0.000000 2.660893 4.072957 2.210341 3.178414 1.108329 2.226556 3.335682 2.630822 3.248817 2.147522 2.613749 4.576408 5.767271 5.238844 2.756309 4.181379 0.000000 2.686527 2.738167 3.115648 2.177688 2.195712 1.110083 2.706711 3.967973 3.513420 2.554482 2.145507 3.529652 4.032822 4.667675 3.958959 2.493146 3.005986 0.000000 4.921452 4.935551 2.222083 3.235772 2.691408 3.371940 3.354043 1.105709 2.248173 4.053286 3.777402 4.576015 5.772403 5.214597 2.731585 4.238344 2.320247 4.412601 0.000000 5.892981 5.780248 2.209063 3.214606 3.495454 4.022376 2.844634 1.104680 2.227249 4.723931 4.850477 3.702091 4.853276 4.186230 2.504991 4.079323 3.634955 4.909344 1.786306 0.000000 6.254402 4.437130 3.199107 2.198939 3.994763 3.526374 2.818783 2.225087 1.104485 5.391144 4.098333 3.670234 4.147574 4.825547 4.060751 2.496934 4.319899 4.346295 2.997162 2.368976 0.000000 5.402006 3.235339 3.255383 2.229957 3.365630 2.786655 3.360257 2.250994 1.103378 4.872644 2.749532 4.576000 5.201994 5.778093 4.258175 2.726610 3.342594 3.802645 2.435626 2.983871 1.777090 0.000000 2.139206 5.108274 2.781745 3.615654 2.174801 2.843039 2.938082 4.270304 4.680929 1.111892 4.090220 3.355912 4.394607 3.650647 2.890920 4.297859 3.075654 2.481923 4.678224 4.984133 5.496372 5.275595 0.000000 2.135995 5.796855 2.871731 4.462496 2.179709 3.553736 3.827849 4.154923 5.031773 1.111871 4.470643 4.516193 5.819729 4.563358 2.626975 5.389113 2.464399 3.649973 4.175628 4.844491 5.955557 5.489855 1.808431 0.000000 2.777234 2.140459 4.192223 3.576957 2.803556 2.165646 4.508679 4.478618 4.103017 3.399425 1.109333 5.671902 6.336560 6.743515 5.036711 4.030925 2.639193 2.478871 4.322347 5.582040 5.129619 3.738846 4.051739 4.231076 0.000000 4.083615 2.047090 3.754029 2.918933 2.894694 2.197718 4.106179 3.408430 2.799714 4.130140 1.103108 5.407640 6.089356 6.581733 4.731751 3.431335 2.582435 3.085390 3.193037 4.451274 3.765351 2.123772 4.770708 4.849591 1.794706 0.000000 6.177415 6.228871 4.676959 3.978615 5.208437 4.731637 3.264537 5.595697 5.203658 5.303323 6.091058 2.178414 1.108705 2.822088 5.017699 3.700923 6.292796 4.269927 6.609637 5.797836 5.196986 6.104972 4.396652 5.993048 6.711045 6.733954 0.000000 7.141103 6.629732 4.665637 3.965843 5.608779 5.183271 3.255580 5.164432 4.735696 6.084868 6.491930 2.177036 1.108641 2.826655 5.007713 3.690017 6.585388 5.082186 6.262571 5.075122 4.378573 5.715072 5.365245 6.676441 7.304128 6.880718 1.776319 0.000000 6.084681 4.977777 4.209471 2.778331 4.723714 3.883412 2.680188 4.704059 3.897398 5.296527 5.038919 2.193008 1.101924 3.519228 4.879258 2.192986 5.693078 3.680482 5.716542 4.977504 3.765536 4.693959 4.670358 6.118242 5.865540 5.548878 1.789375 1.788474 0.000000 6.785647 7.704326 3.969965 4.670930 5.223810 5.570567 3.259958 4.753517 5.165156 5.422879 7.054212 2.177076 2.823309 1.108647 3.689962 5.014041 6.115139 5.616151 5.739326 4.423906 5.049131 6.264375 4.754144 5.577974 7.673224 7.337045 3.176128 2.640374 3.837993 0.000000 5.759035 7.355789 3.979715 4.676741 4.786853 5.147598 3.265734 5.214324 5.591960 4.525458 6.680881 2.178894 2.824234 1.108828 3.701703 5.017168 5.793832 4.888607 6.111196 5.233701 5.768380 6.615933 3.624201 4.736644 7.104893 7.193045 2.636241 3.184508 3.836743 1.775477 0.000000 5.375290 7.090714 2.785853 4.217435 3.926619 4.688903 2.688605 3.914934 4.708919 3.935555 6.164326 2.196074 3.520998 1.102324 2.196417 4.886513 4.745230 4.800177 4.713604 3.802993 4.957103 5.732464 3.411329 3.897798 6.600993 6.442107 3.837976 3.840141 4.370945 1.787873 1.789742 0.000000 0.989675 5.352967 4.587429 5.213199 3.290811 3.845268 5.056676 5.797226 6.154538 2.033872 4.319474 5.701579 6.606519 6.061744 4.747450 5.843743 3.559170 3.429635 5.801462 6.701088 7.155106 6.376562 2.419520 2.403356 3.653977 5.058518 6.526996 7.645968 6.667122 7.164782 5.953244 5.722131 0.000000 4.348685 0.990658 5.134172 3.436353 4.160200 2.697446 4.691572 5.372505 4.346512 4.784000 2.017136 5.559883 5.625777 6.919269 6.141220 3.167750 4.484706 2.511099 5.613144 6.359430 5.041489 4.045651 4.928555 5.840529 2.395109 2.873099 5.924134 6.561868 4.837743 7.735351 7.196284 7.155732 5.080428 0.000000 0.8109657 0.5230205 0.4449022 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7384 LenP2D= 24973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.513095888371 -618.592629198749 -0.079533310378 -618.837474379606 -0.244845180857 -618.843222104487 -0.005747724881 -618.849301576441 -0.006079471954 -618.850002122128 -0.000700545688 -618.850028944157 -0.000026822029 -618.850031615060 -0.000002670904 -618.849937725680 0.000093889380 -618.849938195660 -0.000000469980 -618.849938160719 0.000000034940 -618.849938217547 -0.000000056828 -618.849938221054 -0.000000003507 -618.849938221324 -0.000000000271 -618.849938221348 -0.000000000024 -618.849938221328 0.000000000020 -618.849938221 16 6.162549972355e+02 -3.402261212313e+03 1.187410898445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.05937709e-01 -1.16505310e+00 -2.50914118e-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 8 8 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 0.020675334 0.005238488 -0.002354033 0.006185878 0.025871842 -0.009482913 0.002414750 0.002165415 0.001896748 -0.001917650 0.001282360 -0.003163583 -0.011280477 -0.005933757 0.001849478 0.004287864 0.001929367 0.006049391 0.020104766 0.004257897 0.010549925 -0.002926409 -0.004151057 0.005241185 0.003602989 0.006214699 -0.003389185 0.002398748 0.001980058 0.005354059 0.003130463 -0.004017959 0.003268996 -0.012156443 -0.002222399 -0.006751548 0.000984392 0.007707115 -0.005834633 -0.003261818 -0.006320766 0.004944822 -0.000705660 -0.003452170 0.002097310 0.000109317 0.001593179 -0.001561701 -0.002877575 -0.002267733 -0.002154186 0.000735395 -0.000055289 0.003220923 0.003749291 -0.002476283 0.002566790 -0.002996116 0.000399945 0.001108786 -0.002207683 0.001815226 -0.000768084 -0.000105786 0.002442506 0.001072739 -0.008063386 0.003536402 -0.000220575 -0.006425073 -0.000387590 0.004586443 -0.001551863 -0.004591967 0.004819142 -0.000043324 -0.007627481 0.000768572 -0.002898434 -0.003735572 -0.005303033 -0.006561181 0.001891045 0.000457228 0.002305715 0.001753425 -0.000263361 -0.006298604 0.001937810 0.000313555 -0.002737230 -0.003612334 -0.005465078 0.001682128 -0.001951430 0.002711567 0.002686633 -0.012378940 -0.006681829 -0.000038951 -0.006834050 -0.009483919 0.025871842 0.005865766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -618.858554131425 -618.858584443472 -0.000030312047 -618.858582733078 0.000001710394 -618.858585281004 -0.000002547926 -618.858585309682 -0.000000028678 -618.858585311820 -0.000000002137 -618.858585311892 -0.000000000073 -618.858585311911 -0.000000000019 -618.858585311905 0.000000000006 -618.858585312 9 6.156537107085e+02 -3.385760050247e+03 1.179546300401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 402653184 MDV= 269845012 LenX= 269845012 LenY= 269812171 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= 16290 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 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 -18.759077 -18.743804 -9.940458 -9.923960 -9.901850 -9.899711 -9.898501 -9.892186 -9.891932 -9.889772 -9.887269 -9.885611 -9.883459 -9.882544 -0.922725 -0.908083 -0.793304 -0.715434 -0.686606 -0.665691 -0.623708 -0.618900 -0.606981 -0.569074 -0.524016 -0.517524 -0.473958 -0.463884 -0.450233 -0.431008 -0.425852 -0.407778 -0.396868 -0.380514 -0.373990 -0.368077 -0.361656 -0.342611 -0.339741 -0.334236 -0.323984 -0.319116 -0.312319 -0.299340 -0.293515 -0.290573 -0.283477 -0.277175 -0.256296 -0.249804 -0.244302 -0.218709 -0.203373 -0.191641 0.001042 0.032890 0.052748 0.076825 0.089606 0.100453 0.100909 0.108311 0.113135 0.119373 0.119954 0.130085 0.134391 0.141239 0.149156 0.156008 0.160423 0.163648 0.169140 0.175355 0.178304 0.181426 0.186577 0.197872 0.200465 0.204726 0.215830 0.218950 0.220381 0.226862 0.243424 0.249015 0.257482 0.263394 0.272962 0.285773 0.289247 0.295196 0.314144 0.318075 0.327037 0.334982 0.350299 0.357378 0.364024 0.370531 0.379379 0.392029 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2.886199 2.870670 2.817989 2.763489 2.698813 2.673316 2.772054 2.785031 2.689824 2.762926 2.595624 2.695738 2.753297 2.746078 3.006166 2.789818 3.095250 3.103255 3.001958 2.778714 3.127237 2.975801 3.093424 4.642424 4.648672 57.416177 57.411301 57.402735 57.411476 57.382215 57.394946 57.397543 57.393670 57.386402 57.389728 57.390926 57.410276 105.851017 105.850698 6.156537107085D+02 PT1347.200S 2018-02-22T21:32:43.000+01:00 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 O O 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 -0.445644 -0.424011 -0.388343 -0.303465 -0.078234 -0.142483 0.352641 -0.485822 -0.477787 -0.438822 -0.437127 0.124764 -0.796285 -0.797482 0.251212 0.261867 0.232424 0.242094 0.213414 0.232150 0.232235 0.207577 0.209090 0.195824 0.229867 0.209274 0.218325 0.222352 0.237465 0.223058 0.218821 0.231095 0.340711 0.329247 0.00000 -9.89971 -9.89850 -9.89219 -9.89193 -9.88977 -9.88727 -9.88561 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176 177 178 179 180 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 -18.75908 -18.74380 -9.94046 -9.92396 -9.90185 -9.89971 -9.89850 -9.89219 -9.89193 -9.88977 -9.88727 -9.88561 -9.88346 -9.88254 -0.92272 -0.90808 -0.79330 -0.71543 -0.68661 -0.66569 -0.62371 -0.61890 -0.60698 -0.56907 -0.52402 -0.51752 -0.47396 -0.46388 -0.45023 -0.43101 -0.42585 -0.40778 -0.39687 -0.38051 -0.37399 -0.36808 -0.36166 -0.34261 -0.33974 -0.33424 -0.32398 -0.31912 -0.31232 -0.29934 -0.29351 -0.29057 -0.28348 -0.27718 -0.25630 -0.24980 -0.24430 -0.21871 -0.20337 -0.19164 0.00104 0.03289 0.05275 0.07682 0.08961 0.10045 0.10091 0.10831 0.11313 0.11937 0.11995 0.13008 0.13439 0.14124 0.14916 0.15601 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6PZ 2 O 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 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 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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 1.13236 0.85949 0.94364 0.92081 1.08139 1.10524 1.24611 0.38428 0.34011 0.44763 1.13237 0.85948 0.94787 0.90660 1.34285 1.11682 0.97104 0.54570 0.40898 0.20443 1.17433 0.81398 0.71900 0.64584 0.86063 0.88911 0.86544 0.14768 0.18472 0.07222 1.17433 0.81397 0.71942 0.65133 0.84779 0.87950 0.88786 0.07994 0.09494 0.14438 1.17435 0.81403 0.72371 0.57625 0.87471 0.85301 0.88214 0.07726 0.01022 0.10671 1.17438 0.81402 0.72543 0.58116 0.85891 0.85708 0.88829 -0.00722 0.05503 0.18814 1.17446 0.81379 0.74551 0.39327 0.89191 0.82638 0.83661 -0.08491 0.02968 0.02186 1.17434 0.81419 0.72404 0.63389 0.91773 0.84076 0.88020 0.24150 0.09305 0.15181 1.17432 0.81421 0.72221 0.64421 0.92778 0.88196 0.83602 0.23740 0.15481 0.08345 1.17444 0.81413 0.74333 0.64100 0.75280 0.92280 0.89834 0.08440 0.18528 0.20559 1.17442 0.81414 0.74140 0.66128 0.91064 0.83145 0.83838 0.15570 0.14858 0.16463 1.17441 0.81394 0.74091 0.48284 0.88222 0.83327 0.84298 0.03321 0.02414 0.05918 1.17422 0.81428 0.72409 0.72095 0.92263 0.90707 0.89118 0.24357 0.20223 0.18633 1.17422 0.81428 0.72413 0.72018 0.90447 0.89652 0.91917 0.21831 0.19253 0.22551 0.51906 0.23792 0.51874 0.22779 0.51632 0.25590 0.51613 0.23539 0.51595 0.27546 0.51598 0.25603 0.51571 0.25931 0.51645 0.26359 0.51459 0.27692 0.51613 0.28856 0.51291 0.25257 0.51873 0.27024 0.50850 0.27599 0.50827 0.27225 0.51304 0.25183 0.50819 0.27123 0.50849 0.27536 0.51355 0.25712 0.49042 0.16489 0.49168 0.17942 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 O O 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 -0.461064 -0.436129 -0.372965 -0.293472 -0.092387 -0.135231 0.351426 -0.471497 -0.476370 -0.422107 -0.440622 0.112872 -0.786547 -0.789303 0.243014 0.253466 0.227773 0.248483 0.208595 0.227988 0.224985 0.219959 0.208498 0.195314 0.234521 0.211029 0.215504 0.219478 0.235133 0.220582 0.216155 0.229335 0.344684 0.328900 0.00000 -8.60594234e-01 -1.20800404e+00 -2.06860180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1874 -3.0704 -0.5258 3.8064 -92.2151 -83.6538 -80.4994 -5.8193 0.1420 2.6972 -6.7590 1.8023 4.9567 -5.8193 0.1420 2.6972 -25.8087 -52.3592 -11.9041 -5.3446 -15.6806 -1.3500 15.3565 -0.1639 -5.6820 9.3117 -2125.6423 -995.1280 -707.5899 -78.5172 -13.3980 -136.0885 60.3356 -58.2945 -14.7638 -574.3917 -428.1870 -285.7775 28.8842 -18.2749 0.9304 0 -618.8585853 2.647E-9 3.617E-5 -5.0251447,1.3399359,3.6852089,-4.3265229,0.1055429,2.0052693 C01 [X(C12H20O2)] -0.8605942 -1.208004 -0.2068602 @ -0.000037673 0.000090732 -0.000026262 -0.000061654 -0.000033983 0.000026164 0.000020540 0.000007760 -0.000027297 0.000003413 -0.000061482 0.000025041 -0.000032541 0.000038365 0.000038471 -0.000011545 0.000060285 -0.000031537 -0.000043617 -0.000029462 -0.000020117 -0.000092288 0.000088882 -0.000052771 0.000121150 -0.000123070 0.000043019 0.000078184 0.000001234 -0.000015620 -0.000017836 0.000058502 0.000033143 0.000000557 0.000001961 0.000032387 0.000006258 -0.000021149 0.000037992 0.000023694 0.000027826 0.000010279 0.000011393 -0.000007389 -0.000000129 -0.000006956 -0.000007184 -0.000020708 0.000023755 -0.000031964 -0.000053257 -0.000011348 0.000000424 -0.000047975 0.000009010 0.000003021 -0.000025265 0.000007179 0.000042466 0.000045272 -0.000050862 -0.000009673 -0.000028168 0.000037526 0.000016146 0.000026990 -0.000010946 0.000002009 -0.000001922 -0.000008510 0.000019764 -0.000002087 -0.000010346 -0.000039590 -0.000020152 0.000003186 0.000020197 0.000051836 0.000001570 -0.000019439 -0.000001109 -0.000019087 -0.000009448 0.000010942 0.000006360 0.000012180 -0.000004285 -0.000000162 0.000005647 0.000004942 0.000003006 -0.000019042 -0.000006021 0.000014572 -0.000012445 0.000028793 0.000038050 -0.000060533 0.000006741 0.000005970 -0.000011548 -0.000037327 176.12719999999996 AuxInfo=1/0/N:13,14,8,9,10,11,12,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,12.3/rA:34OOCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s7;s12;s12;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000257689 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,14,8,9,10,11,12,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,12.3/rA:34OOCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s7;s12;s12;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23580.inp" -scrdir="/scratch/" chk=000257689-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257689 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 16 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000047 0.012798 0.003772 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.868093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 971.7014278572 180 416 180 54 54 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 34 34 34 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,8,9,10,11,12,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,12.3/rA:34OOCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s7;s12;s12;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.506273 0.000000 3.840517 4.813188 0.000000 4.360739 3.135480 2.290849 0.000000 2.418704 3.915510 1.568136 2.469095 0.000000 2.937132 2.503777 2.461443 1.569273 1.580526 0.000000 4.355563 4.532041 1.535067 1.534599 2.403871 2.373213 0.000000 4.934976 4.791152 1.563838 2.460581 2.525725 3.009393 2.389394 0.000000 5.228664 3.718167 2.460576 1.561435 2.984362 2.569687 2.384206 1.577012 0.000000 1.477481 4.812165 2.577832 3.638711 1.530097 2.590044 3.217381 3.895227 4.442480 0.000000 3.379062 1.476871 3.687215 2.649035 2.597643 1.534164 3.806994 3.774181 3.125199 3.580598 0.000000 5.171481 5.560410 2.641612 2.642902 3.572190 3.528330 1.359454 3.553121 3.546680 3.985359 5.005999 0.000000 6.110036 5.763492 4.018110 3.208245 4.741227 4.245821 2.529878 4.716655 4.260463 5.137610 5.590053 1.521569 0.000000 5.703538 6.935672 3.210301 4.021072 4.291791 4.694691 2.533051 4.273454 4.715058 4.360028 6.212308 1.522064 2.557007 0.000000 4.161469 5.864439 1.101955 3.345088 2.252862 3.447395 2.268135 2.246204 3.449765 2.742731 4.672458 2.951329 4.458510 2.959920 0.000000 5.038486 3.003982 3.343212 1.099585 3.459110 2.242860 2.266690 3.449303 2.241570 4.475127 3.050176 2.954018 2.960636 4.461879 4.352818 0.000000 2.660894 4.072957 2.210342 3.178414 1.108329 2.226556 3.335683 2.630823 3.248817 2.147522 2.613749 4.576408 5.767271 5.238844 2.756310 4.181378 0.000000 2.686526 2.738167 3.115649 2.177689 2.195711 1.110083 2.706712 3.967972 3.513420 2.554481 2.145507 3.529653 4.032823 4.667675 3.958959 2.493146 3.005986 0.000000 4.921452 4.935552 2.222083 3.235772 2.691408 3.371940 3.354043 1.105709 2.248173 4.053286 3.777403 4.576015 5.772404 5.214597 2.731586 4.238344 2.320247 4.412602 0.000000 5.892981 5.780249 2.209062 3.214605 3.495454 4.022376 2.844634 1.104681 2.227250 4.723931 4.850478 3.702090 4.853276 4.186230 2.504991 4.079322 3.634955 4.909345 1.786307 0.000000 6.254402 4.437130 3.199107 2.198939 3.994763 3.526375 2.818784 2.225086 1.104486 5.391144 4.098334 3.670234 4.147575 4.825546 4.060751 2.496934 4.319899 4.346296 2.997162 2.368976 0.000000 5.402006 3.235339 3.255383 2.229957 3.365630 2.786655 3.360258 2.250993 1.103378 4.872644 2.749532 4.576000 5.201994 5.778093 4.258175 2.726610 3.342593 3.802645 2.435626 2.983872 1.777090 0.000000 2.139205 5.108275 2.781746 3.615655 2.174801 2.843039 2.938083 4.270304 4.680929 1.111892 4.090221 3.355912 4.394607 3.650648 2.890921 4.297859 3.075654 2.481923 4.678225 4.984134 5.496373 5.275596 0.000000 2.135994 5.796856 2.871732 4.462496 2.179709 3.553735 3.827849 4.154923 5.031773 1.111871 4.470643 4.516192 5.819730 4.563358 2.626975 5.389112 2.464399 3.649972 4.175628 4.844491 5.955558 5.489855 1.808431 0.000000 2.777234 2.140459 4.192224 3.576958 2.803557 2.165646 4.508679 4.478618 4.103017 3.399425 1.109334 5.671902 6.336561 6.743515 5.036712 4.030925 2.639192 2.478871 4.322348 5.582041 5.129620 3.738846 4.051739 4.231076 0.000000 4.083615 2.047091 3.754029 2.918933 2.894694 2.197718 4.106179 3.408430 2.799713 4.130140 1.103109 5.407639 6.089356 6.581732 4.731751 3.431335 2.582434 3.085390 3.193036 4.451273 3.765350 2.123772 4.770709 4.849591 1.794707 0.000000 6.177415 6.228871 4.676960 3.978616 5.208437 4.731637 3.264538 5.595697 5.203658 5.303323 6.091058 2.178415 1.108704 2.822088 5.017699 3.700923 6.292796 4.269928 6.609638 5.797836 5.196986 6.104973 4.396652 5.993049 6.711046 6.733954 0.000000 7.141103 6.629732 4.665637 3.965843 5.608779 5.183270 3.255581 5.164432 4.735696 6.084867 6.491930 2.177037 1.108640 2.826655 5.007712 3.690017 6.585388 5.082187 6.262571 5.075122 4.378573 5.715072 5.365245 6.676441 7.304128 6.880717 1.776319 0.000000 6.084681 4.977777 4.209471 2.778331 4.723714 3.883412 2.680189 4.704059 3.897398 5.296527 5.038919 2.193009 1.101924 3.519229 4.879258 2.192986 5.693078 3.680482 5.716543 4.977504 3.765536 4.693959 4.670358 6.118242 5.865540 5.548878 1.789375 1.788474 0.000000 6.785648 7.704327 3.969966 4.670930 5.223810 5.570567 3.259958 4.753517 5.165157 5.422879 7.054213 2.177076 2.823309 1.108647 3.689962 5.014041 6.115140 5.616152 5.739326 4.423906 5.049132 6.264376 4.754145 5.577975 7.673225 7.337045 3.176128 2.640374 3.837993 0.000000 5.759035 7.355790 3.979716 4.676742 4.786853 5.147597 3.265734 5.214324 5.591961 4.525457 6.680881 2.178894 2.824234 1.108829 3.701703 5.017167 5.793833 4.888607 6.111197 5.233701 5.768380 6.615933 3.624201 4.736644 7.104894 7.193045 2.636241 3.184508 3.836743 1.775477 0.000000 5.375290 7.090715 2.785854 4.217435 3.926619 4.688904 2.688605 3.914935 4.708920 3.935555 6.164327 2.196074 3.520998 1.102324 2.196417 4.886513 4.745231 4.800177 4.713605 3.802993 4.957104 5.732464 3.411330 3.897798 6.600994 6.442108 3.837976 3.840141 4.370946 1.787874 1.789742 0.000000 0.989674 5.352968 4.587429 5.213200 3.290811 3.845268 5.056675 5.797225 6.154538 2.033871 4.319475 5.701578 6.606519 6.061744 4.747449 5.843743 3.559169 3.429634 5.801462 6.701088 7.155107 6.376562 2.419519 2.403355 3.653977 5.058519 6.526996 7.645968 6.667122 7.164782 5.953243 5.722131 0.000000 4.348685 0.990658 5.134172 3.436354 4.160201 2.697447 4.691573 5.372505 4.346512 4.784000 2.017136 5.559884 5.625778 6.919269 6.141221 3.167751 4.484706 2.511099 5.613145 6.359431 5.041490 4.045652 4.928555 5.840529 2.395108 2.873099 5.924135 6.561869 4.837743 7.735352 7.196284 7.155733 5.080429 0.000000 C12H20O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,14,8,9,10,11,12,3,4,5,6,7,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(13,14)/CRV:7.3,12.3/rA:34OOCCCCC3CCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s3;s4s8;s1s5;s2s6;s7;s12;s12;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8109656 0.5230205 0.4449022 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= 7750 NPrTT= 38580 LenC2= 7384 LenP2D= 24973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.13D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -618.540479411291 -618.612972892392 -0.072493481101 -618.843568037269 -0.230595144877 -618.850549806738 -0.006981769468 -618.857593499441 -0.007043692704 -618.858528270884 -0.000934771442 -618.858561943995 -0.000033673112 -618.858565192310 -0.000003248314 -618.858570766498 -0.000005574188 -618.858571179361 -0.000000412863 -618.858571139908 0.000000039453 -618.858571208134 -0.000000068226 -618.858571209113 -0.000000000980 -618.858571209312 -0.000000000198 -618.858571209351 -0.000000000039 -618.858571209358 -0.000000000007 -618.858571209 16 6.156537903361e+02 -3.385760060551e+03 1.179546271149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 402653184 MDV= 269844708 LenX= 269844708 LenY= 269811867 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664853. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.80D-15 1.00D-09 XBig12= 1.75D+02 8.68D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.80D-15 1.00D-09 XBig12= 3.48D+01 1.83D+00. 102 vectors produced by pass 2 Test12= 6.80D-15 1.00D-09 XBig12= 5.91D-02 3.29D-02. 102 vectors produced by pass 3 Test12= 6.80D-15 1.00D-09 XBig12= 9.45D-06 2.64D-04. 48 vectors produced by pass 4 Test12= 6.80D-15 1.00D-09 XBig12= 9.73D-10 3.04D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.00D-09 XBig12= 5.26D-14 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 459 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.665 3.638 124.923 -9.033 -0.820 121.872 242.337 10.130 196.409 -22.941 -0.497 205.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1957.200S 2018-02-22T21:41:00.000+01:00 -18.75907 -18.74380 -9.94045 -9.92396 -9.90185 -9.89971 -9.89850 -9.89219 -9.89193 -9.88978 -9.88727 -9.88561 -9.88346 -9.88254 -0.92272 -0.90808 -0.79330 -0.71543 -0.68661 -0.66569 -0.62371 -0.61890 -0.60698 -0.56907 -0.52402 -0.51752 -0.47396 -0.46388 -0.45023 -0.43101 -0.42585 -0.40778 -0.39687 -0.38051 -0.37399 -0.36808 -0.36166 -0.34261 -0.33974 -0.33424 -0.32398 -0.31912 -0.31232 -0.29934 -0.29351 -0.29057 -0.28348 -0.27718 -0.25630 -0.24981 -0.24430 -0.21871 -0.20337 -0.19164 0.00104 0.03289 0.05275 0.07683 0.08961 0.10045 0.10091 0.10831 0.11314 0.11937 0.11995 0.13009 0.13439 0.14124 0.14916 0.15601 0.16042 0.16365 0.16914 0.17536 0.17830 0.18143 0.18658 0.19787 0.20046 0.20473 0.21583 0.21895 0.22038 0.22686 0.24342 0.24902 0.25748 0.26340 0.27296 0.28578 0.28925 0.29520 0.31414 0.31808 0.32704 0.33498 0.35030 0.35738 0.36403 0.37053 0.37938 0.39203 0.39626 0.40077 0.41446 0.43457 0.43995 0.44542 0.46823 0.47276 0.48202 0.48803 0.51032 0.51696 0.51980 0.54063 0.54484 0.56942 0.57963 0.59228 0.62772 0.64270 0.64937 0.67711 0.71005 0.72733 0.74503 0.79568 0.81011 0.82848 0.83784 0.86782 0.86986 0.88610 0.92062 0.93407 0.96456 0.98387 0.98982 0.99913 1.02192 1.02946 1.05564 1.06417 1.08448 1.09651 1.11641 1.12067 1.13102 1.14123 1.15838 1.16917 1.18449 1.19759 1.22036 1.22694 1.25128 1.26112 1.30419 1.33868 1.35626 1.42666 1.47170 1.57699 1.68414 1.70105 22.42445 22.52310 22.55597 22.59633 22.62065 22.64973 22.65678 22.66301 22.69259 22.69806 22.73943 22.81631 41.48915 41.50405 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 O O 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 -0.461067 -0.436130 -0.372788 -0.293242 -0.092500 -0.135267 0.351262 -0.471542 -0.476456 -0.422097 -0.440626 0.112935 -0.786519 -0.789295 0.243000 0.253419 0.227778 0.248497 0.208595 0.227994 0.225000 0.219966 0.208503 0.195316 0.234524 0.211027 0.215491 0.219467 0.235125 0.220569 0.216147 0.229334 0.344680 0.328899 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 O C C C C C C C C C C C C -0.116387 -0.107231 -0.129787 -0.039823 0.135277 0.113230 0.351262 -0.034953 -0.031490 -0.018278 0.004926 0.112935 -0.116436 -0.123245 0.00000 8.93745452e-01 1.18598248e+00 -1.92872162e-01 1.51665495e+02 3.63754846e+00 1.24922946e+02 -9.03342419e+00 -8.19750730e-01 1.21871910e+02 -14.9751 -10.1148 0.0005 0.0006 0.0006 7.3287 46.1513 60.6775 83.4086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9006 60.6702 83.3942 105.6692 119.2988 129.6040 143.5380 171.4544 183.1356 212.3817 254.9405 276.2307 282.8259 297.5215 322.2372 339.6723 388.0114 420.3496 440.9479 451.6475 540.2906 558.2850 598.0529 691.0869 745.0342 770.6197 826.9319 845.3811 874.9751 881.1880 915.8939 925.0648 938.7846 947.0173 963.2366 973.3736 985.1495 1005.5738 1015.9436 1041.3538 1056.2808 1074.0906 1079.0273 1096.0934 1102.9249 1112.0567 1132.1458 1147.9726 1170.9811 1181.0050 1192.2074 1210.9445 1227.5088 1231.9555 1243.5682 1251.7895 1267.0642 1286.9658 1294.1137 1305.9274 1322.7298 1332.8239 1358.4284 1367.9952 1384.5520 1395.7312 1404.1998 1457.5528 1464.7349 1465.9873 1471.6748 1473.4191 1474.8853 1476.8270 1496.4885 1737.7517 2930.1898 2956.0317 2960.2687 2970.1348 2976.5527 2981.9643 2997.1783 3001.7947 3017.5787 3022.7345 3025.5539 3052.5669 3060.9215 3070.0408 3079.3244 3089.4549 3091.4461 3096.7498 3560.5175 3570.5735 4.3512 3.9194 3.9019 2.6361 2.0641 1.2222 2.7690 1.1923 2.6916 2.5139 2.0211 1.2886 1.5253 1.9710 2.5400 2.5147 2.8997 3.6572 2.6407 3.2900 2.8094 3.3810 3.3549 4.8888 4.1248 2.0111 1.7311 3.1800 2.5773 2.4124 2.6912 1.9528 2.9170 1.5165 2.2152 1.8583 2.0748 2.3001 1.8141 1.7497 2.1695 1.7855 1.6313 1.4950 2.1015 2.0749 1.3290 1.4047 1.5074 1.3896 1.2423 1.2997 1.6814 1.3205 2.4626 1.8316 1.3280 1.4497 1.3900 1.5413 1.2797 1.3538 1.4060 1.2485 1.2558 1.2132 1.4485 1.0497 1.0805 1.0484 1.0477 1.0756 1.0784 1.0783 1.0853 8.3531 1.0543 1.0386 1.0385 1.0832 1.0948 1.0682 1.0599 1.0937 1.0627 1.0971 1.0965 1.1015 1.0913 1.0992 1.1033 1.0953 1.0931 1.0926 1.0660 1.0665 0.0054 0.0085 0.0160 0.0173 0.0173 0.0121 0.0336 0.0207 0.0532 0.0668 0.0774 0.0579 0.0719 0.1028 0.1554 0.1709 0.2572 0.3807 0.3025 0.3954 0.4832 0.6209 0.7070 1.3757 1.3490 0.7037 0.6974 1.3390 1.1625 1.1037 1.3301 0.9846 1.5147 0.8013 1.2109 1.0373 1.1864 1.3703 1.1032 1.1179 1.4262 1.2136 1.1191 1.0583 1.5061 1.5119 1.0037 1.0907 1.2178 1.1419 1.0403 1.1229 1.4927 1.1808 2.2438 1.6910 1.2562 1.4147 1.3715 1.5487 1.3192 1.4169 1.5286 1.3766 1.4184 1.3924 1.6827 1.3139 1.3659 1.3275 1.3369 1.3758 1.3822 1.3856 1.4320 14.8619 5.3332 5.3469 5.3618 5.6302 5.7147 5.5966 5.6097 5.8067 5.7012 5.9058 5.9136 6.0474 6.0240 6.1041 6.1639 6.1592 6.1553 6.1735 7.9624 8.0111 0.8179 0.6485 2.4764 1.1176 2.3237 0.2954 3.4085 1.3139 1.8173 4.1427 60.9387 72.1695 87.8466 47.7050 28.0661 20.3661 5.6950 1.7956 2.0194 6.6998 21.3897 0.8703 2.5805 2.0314 5.0331 2.5146 9.3720 2.4714 3.6534 15.5963 4.8214 11.5492 74.2653 4.6414 29.5359 19.8825 8.1764 12.6045 3.5973 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