Gaussian 09 GINC-KIMIK2035 CBGUSER 000222539 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,9,15,12,13,4,10,11,5,6,8,7,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s1;s2;s8;s8;s10;s11;s9;s12s13;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7759.inp" -scrdir="/scratch/" chk=000222539.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 000222539 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 6 8 7 9 7 5 6 16 17 7 18 19 20 21 10 11 14 22 23 12 24 13 25 15 26 15 27 28 29 30 31 1.4628 1.3756 1.3755 1.4633 1.2094 1.5299 1.5277 1.1086 1.1132 1.5034 1.1118 1.1167 1.1071 1.1026 1.4001 1.4114 1.5141 1.1053 1.1045 1.4 1.0841 1.3905 1.0862 1.3957 1.0901 1.4036 1.0899 1.0963 1.1006 1.0976 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 5 6 6 16 4 4 4 7 7 18 1 1 1 4 4 20 2 2 3 1 1 10 2 2 2 14 14 22 8 8 12 8 8 13 10 10 15 11 11 15 9 9 9 28 28 29 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 8 9 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 3 5 5 10 11 11 14 22 23 22 23 23 12 24 24 13 25 25 15 26 26 15 27 27 28 29 30 29 30 30 13 31 31 118.2723 118.3352 112.5117 110.6159 108.8517 109.467 108.8761 106.3106 112.1024 110.6874 109.6721 110.3367 108.553 105.2378 103.0545 109.4372 108.1066 112.8107 112.4616 110.5836 122.0413 108.3438 129.6148 125.3941 112.7009 121.9049 109.8543 100.8028 108.4818 113.317 112.669 110.9798 118.2058 121.8242 119.9691 118.4741 119.5575 121.9684 120.8787 119.2199 119.9014 120.6071 119.7015 119.6914 111.4915 111.1839 111.6038 107.4106 107.7645 107.1642 119.9294 120.2126 119.858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 9 9 7 7 7 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 1 1 11 11 1 1 10 10 2 2 2 22 22 22 23 23 23 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 7 7 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 4 20 21 10 11 3 5 14 22 23 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 12 24 12 24 13 25 13 25 28 29 30 28 29 30 28 29 30 15 26 15 26 15 27 15 27 13 31 13 31 12 31 12 31 175.6785 55.4234 -65.0828 -0.7114 179.2247 2.8397 -177.0644 77.248 -162.9287 -46.3071 -69.3243 167.0127 51.3321 53.4512 -70.2118 174.1076 169.9074 46.2444 -69.4362 -79.5154 38.396 164.3116 157.0661 -85.0225 40.8931 41.2389 159.1503 -74.9341 -145.2081 34.8975 -21.3488 158.7568 93.4895 -86.4049 179.9622 -0.3895 0.0317 179.68 -179.9449 0.0037 -0.0064 179.9423 171.4632 -68.7037 50.8924 59.5849 179.4181 -60.9858 -67.4676 52.3655 171.9616 -0.0584 179.9195 -179.7133 0.2645 0.0068 179.9978 -179.9406 0.0504 0.0598 -179.9727 -179.9179 0.0496 -0.0333 179.9992 179.9757 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6613 LenP2D= 21614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.36D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00329 0.00414 0.00474 0.00753 0.00927 0.01765 0.02004 0.02036 0.02076 0.02089 0.02098 0.02106 0.02116 0.02126 0.02151 0.02176 0.03654 0.04084 0.04441 0.04936 0.05239 0.05413 0.05540 0.05622 0.05709 0.05797 0.05983 0.08422 0.09581 0.10953 0.11690 0.12248 0.13257 0.13392 0.13788 0.15615 0.15956 0.15984 0.16000 0.16010 0.16015 0.16028 0.16252 0.21685 0.22001 0.22041 0.22241 0.22965 0.23600 0.23849 0.24451 0.25104 0.25921 0.27708 0.28281 0.29919 0.31129 0.31315 0.32057 0.32336 0.32353 0.32622 0.32780 0.33130 0.33281 0.33398 0.33670 0.34013 0.34140 0.34594 0.34812 0.34848 0.35241 0.35262 0.35579 0.35886 0.38319 0.41268 0.41807 0.44976 0.45589 0.45876 0.47499 0.49812 0.51887 0.89734 RFO step: Lambda=-1.94017861D-08. 1 2 3 0.00169231 0.00000136 0.00000000 0.00000042 0.00000003 0.00000003 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 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 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 2.79297 2.65298 2.63834 2.82916 2.37170 2.91255 2.89408 2.09020 2.08929 2.87367 2.09024 2.08986 2.09121 2.09546 2.67967 2.67986 2.89334 2.08198 2.08669 2.67378 2.06713 2.66156 2.06853 2.66801 2.07131 2.67843 2.07092 2.08998 2.08416 2.08545 2.06926 2.05853 2.03780 1.98104 1.91942 1.89948 1.88386 1.89666 1.88077 1.97764 1.93634 1.92110 1.88140 1.89130 1.85101 1.86300 1.92100 1.90810 1.93566 1.93014 1.90554 2.15037 1.92535 2.20743 2.17065 2.01387 2.09866 1.93108 1.80716 1.89467 1.95653 1.94403 1.92497 2.08100 2.11435 2.08784 2.09065 2.07124 2.12129 2.11065 2.07855 2.09399 2.10390 2.08392 2.09537 1.91473 1.93470 1.93584 1.88754 1.88907 1.90072 2.08151 2.10075 2.10093 3.13187 1.02986 -1.06308 -0.00873 3.13172 0.03380 -3.11547 1.50664 -2.67719 -0.63160 -1.22054 2.94352 0.90021 0.89175 -1.22737 3.01251 2.94831 0.82918 -1.21412 -1.08677 1.00580 3.12247 3.06425 -1.12636 0.99031 1.02914 3.12172 -1.04480 -3.10313 0.03049 -0.95343 2.18018 1.04267 -2.10690 -3.14113 -0.00261 0.00165 3.14017 3.14123 -0.00122 -0.00145 3.13929 3.05908 -1.14070 0.97307 1.05147 3.13487 -1.03455 -1.11493 0.96847 3.08224 -0.00086 3.14036 -3.13944 0.00179 0.00046 -3.14146 -3.14025 0.00102 -0.00011 -3.14146 -3.14134 0.00050 0.00032 -3.14151 -3.14095 0.00041 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 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-0.00004 -0.00001 2.79309 2.65301 2.63834 2.82908 2.37161 2.91259 2.89404 2.09024 2.08927 2.87361 2.09021 2.08990 2.09116 2.09546 2.67967 2.67988 2.89335 2.08196 2.08670 2.67381 2.06712 2.66159 2.06852 2.66802 2.07131 2.67842 2.07093 2.08999 2.08417 2.08547 2.06927 2.05853 2.03789 1.98106 1.91941 1.89949 1.88375 1.89678 1.88074 1.97764 1.93634 1.92105 1.88155 1.89129 1.85091 1.86304 1.92094 1.90805 1.93567 1.93004 1.90570 2.15041 1.92529 2.20746 2.17067 2.01384 2.09868 1.93100 1.80724 1.89469 1.95649 1.94404 1.92499 2.08098 2.11437 2.08783 2.09064 2.07129 2.12126 2.11066 2.07857 2.09396 2.10390 2.08391 2.09538 1.91489 1.93477 1.93576 1.88758 1.88900 1.90060 2.08151 2.10072 2.10096 3.12999 1.02798 -1.06509 -0.00703 3.13329 0.03377 -3.11556 1.50758 -2.67630 -0.63064 -1.22045 2.94342 0.90027 0.89172 -1.22760 3.01244 2.94823 0.82892 -1.21423 -1.08699 1.00554 3.12236 3.06411 -1.12654 0.99027 1.02903 3.12157 -1.04481 -3.10360 0.02994 -0.95381 2.17973 1.04225 -2.10740 -3.14129 -0.00274 0.00163 3.14017 3.14141 -0.00106 -0.00140 3.13932 3.05786 -1.14173 0.97188 1.05022 3.13382 -1.03576 -1.11618 0.96742 3.08102 -0.00089 3.14035 -3.13948 0.00175 0.00041 -3.14146 -3.14028 0.00103 -0.00008 -3.14146 -3.14131 0.00049 0.00033 -3.14148 -3.14098 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.006652 0.001693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.887872e-08 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 6 8 7 9 7 5 6 16 17 7 18 19 20 21 10 11 14 22 23 12 24 13 25 15 26 15 27 28 29 30 31 1.478 1.4039 1.3961 1.4971 1.255 1.5413 1.5315 1.1061 1.1056 1.5207 1.1061 1.1059 1.1066 1.1089 1.418 1.4181 1.5311 1.1017 1.1042 1.4149 1.0939 1.4084 1.0946 1.4119 1.0961 1.4174 1.0959 1.106 1.1029 1.1036 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 5 5 5 6 6 16 4 4 4 7 7 18 1 1 1 4 4 20 2 2 3 1 1 10 2 2 2 14 14 22 8 8 12 8 8 13 10 10 15 11 11 15 9 9 9 28 28 29 12 12 13 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 8 9 6 16 17 16 17 17 7 18 19 18 19 19 4 20 21 20 21 21 3 5 5 10 11 11 14 22 23 22 23 23 12 24 24 13 25 25 15 26 26 15 27 27 28 29 30 29 30 30 13 31 31 117.9454 116.7571 113.5054 109.9749 108.8321 107.9372 108.6704 107.7602 113.3104 110.9444 110.0709 107.7961 108.3633 106.055 106.7422 110.0651 109.3262 110.9052 110.5891 109.1796 123.2071 110.3146 126.4767 124.3693 115.3861 120.2446 110.6429 103.5424 108.5567 112.1011 111.3844 110.2926 119.2325 121.1431 119.6242 119.7857 118.6734 121.5409 120.9313 119.0921 119.9766 120.5444 119.3997 120.0559 109.7061 110.8499 110.9153 108.1483 108.2359 108.9033 119.2615 120.3639 120.3746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 9 9 7 7 7 6 6 6 16 16 16 17 17 17 5 5 5 16 16 16 17 17 17 4 4 18 18 19 19 1 1 11 11 1 1 10 10 2 2 2 22 22 22 23 23 23 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 7 7 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 4 20 21 10 11 3 5 14 22 23 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 2 3 2 3 2 3 12 24 12 24 13 25 13 25 28 29 30 28 29 30 28 29 30 15 26 15 26 15 27 15 27 13 31 13 31 12 31 12 179.4427 59.0069 -60.9101 -0.5004 179.4346 1.9363 -178.503 86.324 -153.3915 -36.1879 -69.9321 168.6511 51.5785 51.0936 -70.3232 172.6042 168.9255 47.5087 -69.564 -62.2675 57.6282 178.9045 175.5688 -64.5354 56.7409 58.9656 178.8613 -59.8624 -177.796 1.7468 -54.6275 124.9153 59.7404 -120.7167 -179.9737 -0.1494 0.0943 179.9186 179.979 -0.0701 -0.0831 179.8678 175.2726 -65.3571 55.7528 60.2448 179.615 -59.2751 -63.8807 55.4895 176.5994 -0.0495 179.9294 -179.8766 0.1023 0.0263 -179.9924 -179.9232 0.0582 -0.0065 -179.9926 -179.9852 0.0286 0.0183 -179.9955 -179.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,12,13,4,10,11,5,6,8,7,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s1;s2;s8;s8;s10;s11;s9;s12s13;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.171684 0.000000 4.095262 2.262711 0.000000 2.341623 3.614278 2.972310 0.000000 3.044240 2.335352 2.458010 1.529852 0.000000 1.462822 4.447724 3.055593 1.527678 2.542417 0.000000 3.957080 1.375485 1.209444 2.516256 1.503421 3.119062 0.000000 1.375595 6.208186 4.876199 3.650619 4.268771 2.436876 4.964552 0.000000 6.345949 1.463284 2.724944 4.878454 3.719405 5.515706 2.437981 7.247723 0.000000 2.466485 6.695509 4.971381 4.358183 5.030487 2.883197 5.382352 1.400093 7.530841 0.000000 2.320127 7.087398 6.037517 4.636176 5.095570 3.679489 5.964612 1.411436 8.192528 2.457893 0.000000 3.703746 7.939965 6.203108 5.740179 6.345797 4.280554 6.662943 2.402725 8.704077 1.399989 2.807969 0.000000 3.604691 8.262485 7.069653 5.944725 6.390498 4.840130 7.129288 2.407677 9.269022 2.814526 1.390472 2.423407 0.000000 6.579003 2.436971 3.162275 5.602625 4.361585 5.945197 3.106713 7.258237 1.514148 7.454233 8.105629 8.465700 9.032065 0.000000 4.148019 8.647011 7.147079 6.414136 6.933005 5.087366 7.437904 2.778245 9.504922 2.431749 2.427153 1.395657 1.403646 9.200967 0.000000 3.290667 3.724262 3.049960 1.108578 2.182589 2.165997 2.734050 4.519027 4.849987 5.026413 5.603234 6.424257 6.872214 5.795775 7.228482 0.000000 2.409015 4.387608 4.055320 1.113202 2.163385 2.161804 3.459444 3.762232 5.751691 4.706789 4.494476 6.025672 5.857057 6.492326 6.513607 1.778013 0.000000 3.886076 2.377179 3.293379 2.185944 1.111818 3.495993 2.158298 5.175267 3.833996 6.051699 5.856194 7.359582 7.195153 4.661550 7.860416 2.603360 2.425916 0.000000 2.707883 2.871419 2.963347 2.176602 1.116674 2.728813 2.139061 3.783953 4.188252 4.683419 4.398857 5.886424 5.660091 4.478702 6.304744 3.102389 2.563128 1.770796 0.000000 2.107953 4.109683 2.335499 2.207027 2.691298 1.107132 2.741234 2.699347 4.963533 2.773466 4.014271 4.117614 5.021570 5.214487 5.069585 2.713073 3.086890 3.777654 2.812657 0.000000 2.087633 5.326526 3.775462 2.199259 3.497606 1.102630 3.996772 2.744710 6.323745 2.898475 4.022919 4.237385 5.057898 6.833117 5.150864 2.428077 2.630931 4.357323 3.801711 1.816564 0.000000 7.149203 1.992260 3.733387 5.521479 4.308729 6.354948 3.248870 8.136510 1.105273 8.516702 9.020502 9.714412 10.146850 2.199799 10.467786 5.433018 6.281462 4.142867 4.810702 5.915057 7.161211 0.000000 6.481362 2.094209 2.521781 4.913181 4.038077 5.448762 2.625507 7.355476 1.104472 7.479481 8.437398 8.670020 9.491930 2.191246 9.602115 4.683474 5.878947 4.278228 4.670745 4.847099 6.107042 1.820888 0.000000 2.775714 6.333354 4.388126 4.125182 4.861998 2.603329 4.984699 2.176261 7.054031 1.084050 3.446329 2.156705 3.898523 7.057464 3.410326 4.597311 4.670269 5.927052 4.727190 2.281814 2.463768 8.070250 6.861182 0.000000 2.499242 7.009235 6.290082 4.583775 4.937009 3.961502 6.005293 2.164380 8.220869 3.431129 1.086203 3.893858 2.170839 8.201251 3.423249 5.609166 4.235605 5.524652 4.175783 4.448637 4.415392 8.950240 8.568830 4.332139 0.000000 4.607378 8.504509 6.600695 6.457253 7.079537 4.946682 7.219550 3.391647 9.134137 2.153650 3.898036 1.090078 3.411476 8.848044 2.157073 7.029630 6.845340 8.135088 6.698891 4.644266 4.789111 10.185270 9.002063 2.473678 4.983931 0.000000 4.469440 9.039167 8.005188 6.783021 7.155680 5.795545 7.976936 3.400409 10.078637 3.904432 2.150168 3.408639 1.089942 9.797424 2.161896 7.750947 6.584908 7.874586 6.347571 6.024903 6.044480 10.914101 10.376395 4.988399 2.505736 4.308143 0.000000 7.622340 3.396044 4.044239 6.634003 5.431480 6.942491 4.123321 8.247934 2.170458 8.348444 9.110581 9.304280 9.980068 1.096323 10.074191 6.750251 7.548425 5.697471 5.574812 6.157134 7.783552 2.561333 2.600954 7.901183 9.244309 9.605310 10.747967 0.000000 6.003228 2.779211 2.659184 5.308972 4.226802 5.376305 2.937640 6.531485 2.169905 6.587119 7.427519 7.534393 8.265248 1.100637 8.318749 5.567581 6.264138 4.776854 4.256089 4.517815 6.232853 3.112262 2.505732 6.167020 7.645763 7.853954 9.071007 1.770715 0.000000 6.586611 2.645205 3.738742 5.773262 4.380855 6.175327 3.413023 7.261321 2.172809 7.610825 7.940257 8.579721 8.864669 1.097580 9.162545 6.126966 6.539037 4.570133 4.282935 5.529790 7.157659 2.572234 3.103813 7.364385 7.928946 9.055845 9.535626 1.772252 1.768925 0.000000 5.233686 9.650777 8.121653 7.497738 7.995876 6.154689 8.456857 3.864551 10.456232 3.414783 3.407356 2.157259 2.160677 10.067969 1.086307 8.300484 7.594652 8.925742 7.340977 6.091279 6.177574 11.433979 10.550053 4.304693 4.319815 2.485719 2.484350 10.898533 9.153354 10.018087 0.000000 1.2779500 0.2221411 0.2094415 -9.95319 -9.94381 -9.91119 -9.90576 -9.89843 -9.89670 -9.89528 -9.89148 -9.89026 -9.88939 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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 1.13228 0.85937 0.94169 0.90090 0.99566 1.30190 1.15440 0.17324 0.46190 0.34888 1.13236 0.85930 0.95000 0.88153 1.12462 1.10803 1.20710 0.29626 0.29646 0.40103 1.13243 0.85924 0.97152 0.83162 1.16472 1.17755 1.07728 0.38480 0.40121 0.22247 1.17426 0.81420 0.72391 0.64169 0.88461 0.87942 0.90775 0.10837 0.12331 0.16392 1.17421 0.81419 0.72410 0.65670 0.94032 0.86794 0.89036 0.20163 0.10122 0.14956 1.17440 0.81412 0.74695 0.63796 0.79777 0.98222 0.81435 0.05246 0.21947 0.08111 1.17459 0.81396 0.81001 0.21633 0.77456 0.81872 0.87602 0.09511 0.07607 0.08255 1.17443 0.81402 0.78100 0.26004 0.78211 0.80920 0.96181 -0.05964 0.18501 -0.09055 1.17441 0.81421 0.75237 0.59104 0.90063 0.78909 0.90025 0.14185 0.05423 0.14776 1.17428 0.81417 0.74754 0.50411 0.93136 0.81289 0.91630 0.05329 0.27111 0.14716 1.17432 0.81411 0.75064 0.53264 0.92162 0.79476 0.92600 0.06113 0.24470 0.18053 1.17439 0.81410 0.75519 0.52078 0.91650 0.76057 0.93985 0.00130 0.23782 0.10050 1.17440 0.81415 0.75760 0.49913 0.92647 0.75884 0.93246 0.02880 0.23482 0.06958 1.17419 0.81439 0.72797 0.66901 0.91391 0.88522 0.93665 0.19373 0.14444 0.22537 1.17435 0.81419 0.75213 0.51386 0.93679 0.78756 0.90792 0.15502 0.24694 -0.02288 0.51070 0.28403 0.50701 0.25853 0.50559 0.23881 0.50006 0.24563 0.51006 0.22818 0.51803 0.26763 0.51527 0.26430 0.51169 0.26326 0.52009 0.22222 0.51579 0.23016 0.51921 0.25545 0.51941 0.25288 0.51088 0.26645 0.50908 0.23511 0.51051 0.25957 0.52010 0.25025 -1.8667 -0.6841 -0.0102 1.9881 -80.3444 -86.1332 -87.2989 2.2092 0.1930 -0.2346 4.2478 -1.5411 -2.7067 2.2092 0.1930 -0.2346 -41.1023 -29.8452 5.7424 -58.0642 -28.8092 -7.9216 5.1897 7.7715 -5.7762 -2.9583 -4560.1807 -1472.8261 -486.5079 -777.5642 -40.9197 -836.6620 -107.7852 -118.3741 -111.8319 -1052.1836 -856.5456 -340.1401 11.8507 -16.9316 -287.5814 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 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,12,13,4,10,11,5,6,8,7,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s1;s2;s8;s8;s10;s11;s9;s12s13;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777956 0.000000 4.123100 2.333163 0.000000 2.415352 3.776408 2.905468 0.000000 2.958705 2.394965 2.481296 1.541257 0.000000 1.477975 4.447875 3.187766 1.531484 2.569776 0.000000 3.801129 1.396147 1.255047 2.557898 1.520679 3.187512 0.000000 1.403898 5.785899 5.018690 3.737322 4.265162 2.469834 4.873519 0.000000 5.926244 1.497126 2.772671 5.020112 3.792433 5.505089 2.464281 6.761919 0.000000 2.495873 6.462033 5.253360 4.402262 5.108638 2.900201 5.438608 1.418022 7.235096 0.000000 2.385173 6.478820 6.124348 4.789356 5.080754 3.742426 5.788827 1.418120 7.482902 2.459192 0.000000 3.761352 7.647352 6.506675 5.808600 6.447958 4.314218 6.718343 2.443844 8.318727 1.414904 2.823310 0.000000 3.687829 7.658223 7.220307 6.101741 6.422565 4.913674 6.999622 2.445228 8.530673 2.832020 1.408438 2.441006 0.000000 5.959233 2.490349 3.364815 5.647836 4.510887 5.748726 3.237693 6.503993 1.531088 6.867033 7.104821 7.754860 7.962685 0.000000 4.234097 8.189427 7.395675 6.540621 7.020442 5.153888 7.413722 2.833229 8.918576 2.459448 2.453904 1.411851 1.417362 8.268537 0.000000 3.370557 4.043120 2.760060 1.106085 2.182572 2.147616 2.749936 4.583323 5.118535 5.002994 5.752971 6.414980 7.007915 5.900453 7.300625 0.000000 2.629294 4.550471 3.981347 1.105606 2.167473 2.156823 3.487573 3.968461 5.903999 4.794783 4.843191 6.156357 6.190359 6.575480 6.759824 1.786571 0.000000 3.872260 2.592049 3.182707 2.194938 1.106110 3.517654 2.136378 5.228761 4.028141 6.145851 5.939060 7.488302 7.316860 5.003730 8.007248 2.604134 2.441737 0.000000 2.566248 2.640314 3.168831 2.183667 1.105906 2.765353 2.143624 3.776156 4.051307 4.822439 4.338703 6.061042 5.683452 4.487461 6.434189 3.095970 2.569574 1.767234 0.000000 2.128684 4.131035 2.541753 2.186211 2.821117 1.106620 2.871343 2.760237 4.939933 2.840308 4.085410 4.193680 5.111605 5.033465 5.165817 2.525844 3.087174 3.871388 3.066761 0.000000 2.121029 5.480395 3.992623 2.183904 3.527164 1.108870 4.163159 2.763232 6.496928 2.864283 4.077027 4.214860 5.108995 6.756480 5.175259 2.470579 2.502023 4.356669 3.798661 1.805679 0.000000 6.767134 2.056135 3.756151 5.770044 4.423768 6.414740 3.281927 7.660143 1.101736 8.231041 8.287325 9.314977 9.361252 2.197131 9.841717 5.870307 6.552659 4.415739 4.643134 5.942741 7.421392 0.000000 6.206793 2.124365 2.444181 5.041780 4.047846 5.531198 2.584466 7.056265 1.104229 7.368559 7.942336 8.490382 8.986291 2.190085 9.242722 4.907369 5.997683 4.300115 4.546978 4.883619 6.414778 1.810246 0.000000 2.785196 6.299152 4.745417 4.112200 4.968914 2.590694 5.148290 2.193581 6.991945 1.093880 3.456987 2.174544 3.925813 6.728318 3.444351 4.489664 4.638215 6.013497 4.919269 2.334175 2.378352 8.032968 6.964161 0.000000 2.563773 6.293179 6.296113 4.773733 4.873176 4.039021 5.746970 2.167695 7.408460 3.440739 1.094621 3.917703 2.189715 7.128185 3.454747 5.827485 4.679769 5.587357 3.997403 4.520416 4.501729 8.103095 7.972338 4.350136 0.000000 4.658001 8.313678 6.959504 6.493701 7.206224 4.964818 7.340099 3.433719 8.862820 2.170591 3.919384 1.096088 3.437034 8.253720 2.177419 6.964291 6.909818 8.269020 6.923682 4.709730 4.738868 9.899842 8.932731 2.488563 5.013723 0.000000 4.552467 8.332329 8.117240 6.956430 7.166393 5.874014 7.794842 3.435638 9.215486 3.927890 2.167960 3.436497 1.095884 8.599772 2.183064 7.917137 6.964094 7.991729 6.328464 6.115298 6.107740 9.978197 9.759264 5.021695 2.519105 4.346640 0.000000 7.004148 3.445019 4.170617 6.662464 5.560475 6.738254 4.213212 7.479226 2.170108 7.732946 8.081056 8.543062 8.855314 1.105969 9.077024 6.825797 7.619129 6.009102 5.587338 5.948836 7.706310 2.539041 2.553291 7.549040 8.148075 8.955293 9.480958 0.000000 5.335476 2.798295 2.909550 5.228410 4.327841 5.076951 3.060362 5.746471 2.182347 5.951584 6.443692 6.803541 7.233320 1.102892 7.404225 5.480731 6.218633 5.030600 4.313934 4.243863 6.026839 3.110524 2.515982 5.766804 6.615722 7.237408 7.945812 1.788686 0.000000 5.920149 2.723312 4.046789 5.891528 4.640997 5.977494 3.635654 6.412445 2.183686 6.932936 6.800531 7.749552 7.630449 1.103573 8.078091 6.322743 6.712323 5.098098 4.365730 5.380933 7.040261 2.550096 3.107106 6.966969 6.709312 8.346419 8.149609 1.790227 1.795236 0.000000 5.328810 9.184124 8.390357 7.629925 8.099705 6.226639 8.445431 3.928237 9.844217 3.450999 3.445974 2.180671 2.185755 9.096180 1.095008 8.371323 7.846721 9.090158 7.495975 6.193011 6.203504 10.766341 10.173372 4.345982 4.363063 2.513027 2.519925 9.844412 8.218582 8.881579 0.000000 1.0003275 0.2466352 0.2251912 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6695 LenP2D= 21757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.85D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.338494314360 -691.370435480507 -0.031941166147 -691.545106778085 -0.174671297578 -690.904166248440 0.640940529645 -691.581134771259 -0.676968522818 -691.645621202590 -0.064486431331 -691.646837906758 -0.001216704168 -691.646902129310 -0.000064222552 -691.646912607490 -0.000010478180 -691.646937262332 -0.000024654842 -691.646937037002 0.000000225330 -691.646937479725 -0.000000442723 -691.646937503461 -0.000000023736 -691.646937523741 -0.000000020280 -691.646937525231 -0.000000001490 -691.646937525250 -0.000000000019 -691.646937525259 -0.000000000010 -691.646937525 17 6.889660046368e+02 -3.510571447464e+03 1.181954086244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34399162e-01 -2.69134872e-01 -4.02229643e-03 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 8 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 -0.009608149 0.000755819 0.005464401 -0.009390279 0.003364268 0.018116816 0.029810357 -0.005384231 -0.063159724 -0.003720616 0.009798588 -0.004569767 0.003638665 0.004775970 0.014087349 0.000426533 0.001677696 0.004655760 -0.024088881 0.006286154 0.053666266 0.000776735 0.001386522 0.012354888 -0.010358968 -0.000140365 0.000278753 -0.002499180 -0.000126875 -0.003675123 0.001442799 -0.000525906 -0.002432047 0.004446989 -0.001873095 -0.009610510 0.008387264 0.000016011 0.008704030 0.007523168 -0.007366887 -0.003012265 0.010319513 -0.001578945 -0.000903280 -0.000497556 -0.002207260 0.000347283 0.001908335 -0.002709200 -0.004941884 0.002229075 -0.003327002 -0.006111508 -0.002013919 0.002573515 -0.004018434 -0.003689875 0.003239058 -0.001657828 -0.001735596 0.001973618 -0.004388892 -0.000026896 -0.004651922 -0.005908286 -0.001033753 -0.002723591 -0.001307467 -0.004267061 0.000182129 -0.004754088 -0.003229820 0.001001823 0.003851600 0.001601414 -0.000744461 -0.003708076 0.002627962 0.000111306 0.003361486 -0.003833401 -0.003936804 -0.002796003 0.000733535 0.001391639 -0.001912799 -0.001852285 -0.000286629 0.005023212 0.005973889 -0.000950943 -0.001043862 0.063159724 0.010667277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.659301581064 -691.659310389895 -0.000008808832 -691.659310143945 0.000000245951 -691.659310451143 -0.000000307198 -691.659310454642 -0.000000003499 -691.659310458000 -0.000000003358 -691.659310458099 -0.000000000099 -691.659310458107 -0.000000000008 -691.659310458 8 6.882351335232e+02 -3.500531388045e+03 1.177414837148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 1.13232 0.85937 0.94193 0.91181 1.00147 1.28728 1.14300 0.21222 0.45127 0.34790 1.13242 0.85926 0.95150 0.90087 1.20338 1.02039 1.18806 0.41202 0.20610 0.39111 1.13252 0.85917 0.97415 0.85920 1.06834 1.26003 1.05095 0.39822 0.44107 0.21566 1.17426 0.81421 0.72335 0.64272 0.87226 0.88495 0.91354 0.09481 0.14789 0.13965 1.17422 0.81419 0.72491 0.65660 0.93149 0.86167 0.89927 0.19027 0.09811 0.16096 1.17441 0.81415 0.74519 0.63299 0.82371 0.95861 0.80202 0.06592 0.19729 0.09611 1.17470 0.81398 0.80950 0.24911 0.72664 0.82879 0.86370 0.15278 0.05362 0.06477 1.17448 0.81405 0.77855 0.28850 0.76754 0.80507 0.95495 -0.04026 0.17857 -0.09735 1.17445 0.81420 0.75087 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0.000001050 0.000001361 -0.000000522 0.000008075 192.12659999999994 AuxInfo=1/0/N:14,9,15,12,13,4,10,11,5,6,8,7,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s1;s2;s8;s8;s10;s11;s9;s12s13;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000222539 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,9,15,12,13,4,10,11,5,6,8,7,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s1;s2;s8;s8;s10;s11;s9;s12s13;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3482.inp" -scrdir="/scratch/" chk=000222539-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 000222539 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000129 0.000044 0.108433 0.031053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.496789e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 943.2220876793 182 424 182 56 56 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 31 31 31 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 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,12,13,4,10,11,5,6,8,7,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s1;s2;s8;s8;s10;s11;s9;s12s13;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.777957 0.000000 4.123100 2.333163 0.000000 2.415352 3.776409 2.905469 0.000000 2.958706 2.394965 2.481295 1.541257 0.000000 1.477975 4.447875 3.187766 1.531483 2.569776 0.000000 3.801130 1.396148 1.255047 2.557899 1.520679 3.187512 0.000000 1.403898 5.785899 5.018690 3.737322 4.265162 2.469835 4.873519 0.000000 5.926244 1.497126 2.772671 5.020113 3.792433 5.505089 2.464281 6.761919 0.000000 2.495872 6.462034 5.253361 4.402263 5.108639 2.900201 5.438608 1.418022 7.235097 0.000000 2.385173 6.478820 6.124348 4.789355 5.080755 3.742426 5.788827 1.418120 7.482903 2.459192 0.000000 3.761352 7.647352 6.506675 5.808600 6.447958 4.314218 6.718343 2.443844 8.318727 1.414904 2.823310 0.000000 3.687829 7.658224 7.220308 6.101741 6.422566 4.913674 6.999622 2.445228 8.530674 2.832020 1.408438 2.441006 0.000000 5.959234 2.490349 3.364816 5.647836 4.510887 5.748726 3.237693 6.503993 1.531089 6.867033 7.104821 7.754860 7.962685 0.000000 4.234097 8.189427 7.395676 6.540621 7.020442 5.153889 7.413723 2.833229 8.918576 2.459448 2.453904 1.411852 1.417363 8.268538 0.000000 3.370557 4.043121 2.760060 1.106086 2.182572 2.147616 2.749937 4.583324 5.118535 5.002995 5.752971 6.414980 7.007916 5.900453 7.300626 0.000000 2.629293 4.550471 3.981347 1.105605 2.167473 2.156822 3.487572 3.968460 5.903998 4.794782 4.843190 6.156357 6.190359 6.575480 6.759824 1.786571 0.000000 3.872260 2.592049 3.182707 2.194938 1.106110 3.517654 2.136378 5.228761 4.028141 6.145852 5.939060 7.488303 7.316861 5.003730 8.007249 2.604135 2.441737 0.000000 2.566249 2.640314 3.168831 2.183667 1.105906 2.765352 2.143624 3.776156 4.051307 4.822439 4.338703 6.061043 5.683452 4.487462 6.434189 3.095970 2.569574 1.767234 0.000000 2.128684 4.131036 2.541754 2.186211 2.821118 1.106620 2.871343 2.760236 4.939933 2.840308 4.085410 4.193680 5.111605 5.033465 5.165817 2.525845 3.087174 3.871389 3.066761 0.000000 2.121029 5.480396 3.992624 2.183904 3.527164 1.108870 4.163159 2.763232 6.496928 2.864283 4.077027 4.214860 5.108995 6.756480 5.175259 2.470580 2.502023 4.356670 3.798661 1.805679 0.000000 6.767135 2.056134 3.756150 5.770044 4.423768 6.414740 3.281927 7.660143 1.101736 8.231042 8.287325 9.314977 9.361252 2.197131 9.841717 5.870307 6.552658 4.415738 4.643134 5.942741 7.421392 0.000000 6.206793 2.124365 2.444180 5.041780 4.047846 5.531198 2.584466 7.056264 1.104229 7.368559 7.942336 8.490381 8.986291 2.190085 9.242722 4.907369 5.997682 4.300115 4.546977 4.883619 6.414778 1.810246 0.000000 2.785195 6.299153 4.745417 4.112200 4.968914 2.590695 5.148290 2.193580 6.991945 1.093880 3.456987 2.174544 3.925812 6.728318 3.444351 4.489664 4.638214 6.013497 4.919269 2.334174 2.378352 8.032968 6.964160 0.000000 2.563773 6.293179 6.296113 4.773732 4.873177 4.039021 5.746969 2.167695 7.408460 3.440739 1.094621 3.917703 2.189714 7.128184 3.454747 5.827486 4.679769 5.587357 3.997403 4.520416 4.501729 8.103095 7.972337 4.350135 0.000000 4.658000 8.313678 6.959505 6.493701 7.206224 4.964819 7.340099 3.433719 8.862820 2.170591 3.919384 1.096087 3.437034 8.253720 2.177418 6.964292 6.909818 8.269021 6.923682 4.709730 4.738868 9.899842 8.932731 2.488563 5.013723 0.000000 4.552467 8.332329 8.117240 6.956429 7.166393 5.874014 7.794842 3.435638 9.215486 3.927890 2.167959 3.436497 1.095883 8.599771 2.183064 7.917137 6.964093 7.991729 6.328464 6.115297 6.107740 9.978197 9.759263 5.021695 2.519105 4.346639 0.000000 7.004149 3.445019 4.170617 6.662465 5.560474 6.738254 4.213212 7.479226 2.170108 7.732947 8.081057 8.543062 8.855315 1.105969 9.077025 6.825798 7.619128 6.009102 5.587339 5.948837 7.706310 2.539041 2.553291 7.549040 8.148074 8.955294 9.480958 0.000000 5.335476 2.798295 2.909549 5.228410 4.327840 5.076950 3.060362 5.746470 2.182347 5.951584 6.443692 6.803540 7.233320 1.102893 7.404225 5.480731 6.218632 5.030600 4.313934 4.243863 6.026838 3.110524 2.515982 5.766803 6.615722 7.237407 7.945812 1.788686 0.000000 5.920149 2.723311 4.046789 5.891527 4.640996 5.977494 3.635653 6.412445 2.183686 6.932936 6.800531 7.749553 7.630449 1.103573 8.078091 6.322743 6.712322 5.098097 4.365730 5.380933 7.040261 2.550096 3.107105 6.966968 6.709312 8.346419 8.149609 1.790228 1.795237 0.000000 5.328810 9.184125 8.390357 7.629926 8.099705 6.226640 8.445431 3.928237 9.844218 3.450999 3.445974 2.180672 2.185755 9.096180 1.095008 8.371324 7.846721 9.090158 7.495975 6.193011 6.203504 10.766342 10.173372 4.345982 4.363063 2.513027 2.519925 9.844412 8.218582 8.881579 0.000000 C12H16O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,9,15,12,13,4,10,11,5,6,8,7,3,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,11.3,12.3,13.1/rA:31OOO1CCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s2s3s5;s1;s2;s8;s8;s10;s11;s9;s12s13;s4;s4;s5;s5;s6;s6;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0003275 0.2466351 0.2251912 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= 7503 NPrTT= 38038 LenC2= 6695 LenP2D= 21757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.85D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -691.355629081911 -691.342452585856 0.013176496055 -691.527390017931 -0.184937432075 -691.018714831172 0.508675186758 -691.617704115918 -0.598989284746 -691.656427955578 -0.038723839660 -691.659097830517 -0.002669874939 -691.659206676817 -0.000108846300 -691.659213770078 -0.000007093261 -691.659262376632 -0.000048606554 -691.659262316139 0.000000060493 -691.659262585530 -0.000000269391 -691.659262637058 -0.000000051528 -691.659262651316 -0.000000014258 -691.659262653338 -0.000000002022 -691.659262653455 -0.000000000117 -691.659262653462 -0.000000000008 -691.659262653 17 6.882353647265e+02 -3.500531843640e+03 1.177415128580e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742839. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.34D+02 8.63D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 6.80D+01 1.67D+00. 93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.59D-01 7.12D-02. 93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 7.52D-05 8.60D-04. 56 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 1.22D-08 1.22D-05. 3 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.01D-12 9.21D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.95D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.547 21.581 118.610 1.756 -0.879 130.236 240.268 53.414 183.935 10.388 -0.857 277.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.500S Mon Dec 4 15:28:39 2017 -18.80278 -18.78538 -18.76072 -10.02822 -9.95977 -9.95593 -9.94861 -9.91304 -9.90655 -9.90461 -9.90370 -9.90180 -9.89859 -9.89693 -9.89383 -1.00470 -0.96083 -0.92811 -0.76929 -0.73420 -0.70195 -0.67484 -0.66916 -0.63943 -0.59085 -0.55866 -0.54027 -0.52275 -0.49152 -0.48093 -0.45126 -0.43700 -0.42953 -0.41963 -0.41428 -0.40713 -0.39240 -0.38842 -0.37863 -0.37155 -0.35382 -0.34684 -0.34126 -0.33530 -0.32628 -0.31485 -0.31306 -0.31218 -0.30344 -0.29130 -0.27483 -0.27019 -0.25492 -0.22797 -0.22275 -0.18864 -0.04514 -0.03412 -0.02150 0.05195 0.05666 0.08698 0.09862 0.10207 0.10651 0.10733 0.11217 0.13076 0.13614 0.13809 0.14539 0.14682 0.15955 0.16076 0.16386 0.17011 0.17175 0.17815 0.18952 0.19305 0.19706 0.20082 0.21509 0.21694 0.22508 0.24593 0.25288 0.25593 0.26307 0.26667 0.27636 0.28047 0.28242 0.29875 0.30357 0.30968 0.32311 0.32633 0.33813 0.35570 0.35986 0.36535 0.37080 0.38060 0.38517 0.39077 0.40208 0.40545 0.41142 0.41487 0.42667 0.44078 0.45225 0.45311 0.46104 0.46883 0.48548 0.49002 0.50487 0.52781 0.53308 0.55477 0.60613 0.62029 0.63837 0.65565 0.66064 0.66547 0.71363 0.73368 0.77892 0.79499 0.81451 0.83193 0.86127 0.86698 0.87322 0.88996 0.91178 0.91568 0.93291 0.93723 0.96412 0.97691 1.00227 1.00777 1.03983 1.06244 1.07940 1.08991 1.09850 1.12261 1.12328 1.14700 1.15637 1.17778 1.18293 1.21135 1.27199 1.29568 1.31683 1.34102 1.38938 1.49194 1.66688 1.72219 1.81821 22.28260 22.38731 22.48714 22.51879 22.53415 22.55780 22.61226 22.61496 22.63544 22.66342 22.67517 22.77351 41.50932 41.54449 41.57612 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 O 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 -0.288577 -0.265193 -0.259401 -0.407360 -0.511900 -0.310552 0.262632 0.375822 -0.265119 -0.350898 -0.384136 -0.222495 -0.198060 -0.661197 -0.259016 0.213535 0.222697 0.251205 0.274071 0.250945 0.211601 0.223285 0.232990 0.251014 0.246116 0.222315 0.225452 0.216304 0.248285 0.229055 0.226578 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 O O C C C C C C C C C C C C -0.288577 -0.265193 -0.259401 0.028872 0.013376 0.151995 0.262632 0.375822 0.191156 -0.099883 -0.138020 -0.000180 0.027391 0.032448 -0.032438 0.00000 -4.91860821e-01 8.78472248e-02 -6.97594345e-02 1.58547275e+02 2.15812360e+01 1.18609917e+02 1.75581841e+00 -8.79221880e-01 1.30235646e+02 -7.7528 0.0004 0.0008 0.0009 2.2799 7.0993 14.6798 25.2648 38.0681 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1887 24.5967 37.9599 58.4249 66.3591 101.2197 130.6315 161.4071 197.9266 219.9907 233.8887 262.5393 322.2147 351.2451 394.6336 411.6757 418.8647 486.9758 504.0613 552.0191 580.6295 609.8384 635.6770 692.2833 743.8906 758.6868 783.2482 813.4148 821.3065 832.1956 862.4306 889.1831 919.8858 935.6312 960.7660 981.1713 982.5912 1013.9808 1020.9728 1026.8449 1063.9021 1083.1826 1094.2993 1108.8631 1143.9158 1155.1748 1166.6935 1177.9449 1183.9598 1200.1055 1221.0826 1277.7268 1281.3194 1313.6623 1338.9009 1358.8819 1364.0110 1374.3500 1389.7786 1390.6984 1439.8256 1443.4196 1444.6442 1456.5215 1463.0441 1473.4579 1483.9920 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