Gaussian 09 GINC-KIMIK2125 CBGUSER 000074379 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:6,7,8,11,12,9,10,13,5,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1OCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s4;s4;s5;s5;s9;s10;s11s12;s1s2s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21366.inp" -scrdir="/scratch/" chk=000074379.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074379 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 16 16 16 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 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 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 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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 14 14 28 5 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 12 25 13 26 13 27 14 1.4539 1.369 1.2382 0.9726 1.5376 1.544 1.5441 1.5455 1.3725 1.3723 1.0965 1.0964 1.0954 1.0955 1.0964 1.0966 1.0973 1.0963 1.0964 1.3949 1.0846 1.3948 1.0824 1.3949 1.087 1.3948 1.087 1.4544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 5 5 5 6 6 7 4 4 9 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 28 6 7 8 7 8 8 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 14 14 2 13 13 107.8432 95.88 109.6552 109.6709 113.8582 109.2001 107.1701 107.1614 118.304 118.3612 123.3348 111.0924 111.0815 112.446 107.6579 107.4827 106.8363 112.4489 111.0841 111.0936 106.8328 107.4765 107.6605 110.7483 111.9969 111.9937 106.5278 106.5276 108.7512 118.3342 122.9574 118.7083 118.3332 124.7474 116.9192 119.9899 119.0721 120.9378 120.0022 118.3825 121.6105 120.0058 120.0125 119.9817 124.1811 111.4594 124.3589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 27 11 11 12 12 1 1 1 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 28 2 13 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 14 12 14 11 14 11 14 1 2 1 2 -98.7941 -0.2625 179.998 60.0109 -120.0535 -59.8924 120.0432 -179.9408 -0.0052 57.7425 177.5527 -62.7701 177.9331 -62.2567 57.4205 -66.306 53.5043 173.1814 62.7799 -177.5436 -57.7276 -57.4011 62.2754 -177.9086 -173.1676 -53.4911 66.3249 179.9755 -61.2655 61.2188 -58.5852 60.1738 -177.3419 58.5225 177.2815 -60.2342 179.9556 -0.021 0.0234 -179.9532 -179.9456 0.2401 -0.0135 -179.8277 -0.0197 -179.8472 179.9579 0.1304 -0.0001 -179.2215 179.8287 0.6073 0.0071 179.925 179.8314 -0.2507 0.003 -179.915 179.1986 -0.7193 149.7379 -30.001 -30.3441 149.9169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5770 LenP2D= 19644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00239 0.00245 0.00339 0.00590 0.00944 0.01695 0.01922 0.02146 0.02157 0.02185 0.02213 0.02295 0.02367 0.02421 0.04071 0.05012 0.05148 0.05270 0.05359 0.05387 0.05535 0.05543 0.05611 0.06143 0.07935 0.14466 0.15299 0.15634 0.15965 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16030 0.16108 0.16280 0.16801 0.18340 0.20878 0.22129 0.23311 0.24277 0.24536 0.25341 0.26747 0.28088 0.28183 0.28819 0.30024 0.31956 0.33994 0.34067 0.34078 0.34085 0.34095 0.34117 0.34177 0.34243 0.34336 0.35156 0.35199 0.35411 0.35943 0.36733 0.39195 0.42397 0.42622 0.43793 0.46326 0.48257 0.50388 0.51119 0.53723 0.84304 RFO step: Lambda=-1.86491109D-06. 1 2 3 0.00241992 0.00000425 0.00000000 0.00000467 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.84938 2.68400 2.38427 1.93639 2.92022 2.94766 2.94709 2.92920 2.69279 2.68548 2.08861 2.08998 2.08730 2.08721 2.08985 2.08863 2.08825 2.08934 2.08943 2.65372 2.07024 2.66224 2.06590 2.68469 2.06906 2.68016 2.06785 2.78782 1.92344 1.75282 1.90223 1.90714 1.96306 1.90782 1.89135 1.89163 2.08935 2.14231 2.05151 1.93592 1.91904 1.95169 1.88945 1.88327 1.88245 1.95273 1.91758 1.93736 1.88150 1.88316 1.88942 1.91033 1.95159 1.95204 1.87658 1.87686 1.89343 2.12249 2.08985 2.07085 2.12137 2.09299 2.06882 2.09372 2.11400 2.07546 2.09378 2.09892 2.09049 2.08349 2.06101 2.13869 2.08771 1.96158 2.23388 -0.00194 0.00621 -3.14009 1.05882 -2.07697 -1.02497 2.12243 -3.12652 0.02088 1.07052 -3.12334 -1.03267 -3.12930 -1.03998 1.05070 -1.07099 1.01833 3.10901 1.03930 3.12849 -1.06545 -1.04102 1.04816 3.13741 -3.09916 -1.00997 1.07928 -3.14103 -1.06352 1.06402 -1.03691 1.04060 -3.11505 1.03169 3.10921 -1.04644 -3.13452 0.00602 0.00157 -3.14107 3.13412 -0.00620 -0.00179 3.14108 -0.00019 3.14144 -3.14075 0.00088 0.00063 -3.14098 3.14097 -0.00064 -0.00102 3.13973 3.14054 -0.00190 0.00080 -3.13990 -3.14078 0.00170 -3.13165 0.00474 0.00907 -3.13773 -0.00022 0.00048 -0.00014 -0.00021 -0.00002 0.00002 0.00005 0.00004 -0.00012 -0.00021 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 0.00007 -0.00005 0.00003 -0.00001 -0.00012 -0.00002 -0.00028 -0.00036 0.00001 -0.00003 0.00002 0.00005 0.00000 0.00000 -0.00004 -0.00006 -0.00005 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00004 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00007 -0.00006 -0.00018 -0.00002 0.00020 -0.00014 -0.00028 -0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00014 0.00011 -0.00013 0.00012 -0.00039 0.00094 -0.00021 -0.00037 0.00014 -0.00006 -0.00004 0.00005 -0.00012 -0.00012 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00012 -0.00009 0.00000 0.00001 -0.00002 -0.00002 -0.00021 -0.00031 -0.00022 -0.00011 0.00002 0.00043 -0.00014 -0.00009 -0.00014 -0.00021 0.00004 0.00017 -0.00002 0.00005 0.00001 0.00000 -0.00004 -0.00001 0.00007 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00007 0.00003 -0.00011 -0.00005 0.00004 -0.00009 0.00009 0.00000 -0.00011 0.00027 -0.00016 0.00003 -0.00011 0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00017 -0.00015 -0.00023 -0.00013 0.00036 -0.00299 0.00104 0.00177 -0.00245 -0.00227 -0.00223 -0.00205 -0.00236 -0.00218 0.00087 0.00090 0.00093 0.00075 0.00078 0.00081 0.00046 0.00049 0.00052 -0.00032 -0.00030 -0.00033 -0.00012 -0.00010 -0.00013 0.00014 0.00016 0.00013 -0.00100 -0.00109 -0.00096 -0.00092 -0.00101 -0.00088 -0.00121 -0.00130 -0.00117 0.00011 0.00007 -0.00006 -0.00011 -0.00013 -0.00027 0.00005 -0.00009 0.00001 0.00015 0.00005 0.00020 0.00001 -0.00025 0.00015 -0.00011 0.00005 0.00030 -0.00009 0.00016 -0.00006 -0.00032 0.00020 -0.00006 0.00459 0.00541 0.00485 0.00567 0.00014 0.00036 -0.00018 -0.00012 -0.00043 0.00020 0.00022 0.00001 0.00000 -0.00020 -0.00004 -0.00009 -0.00010 -0.00010 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00029 -0.00002 -0.00016 0.00001 0.00014 -0.00005 -0.00026 -0.00006 -0.00039 -0.00082 0.00139 0.00024 0.00015 -0.00013 -0.00009 -0.00012 -0.00005 0.00016 -0.00024 0.00009 -0.00006 -0.00014 0.00012 0.00004 -0.00001 0.00007 0.00005 -0.00012 -0.00005 0.00010 -0.00001 0.00003 0.00002 0.00007 -0.00002 -0.00008 -0.00001 0.00001 -0.00010 -0.00013 0.00023 0.00002 -0.00022 0.00020 -0.00002 0.00029 -0.00027 -0.00006 0.00000 0.00006 0.00007 -0.00024 0.00017 -0.00057 0.00011 0.00048 0.00038 -0.00386 -0.00182 -0.00021 -0.00076 -0.00034 -0.00088 -0.00029 -0.00084 -0.00069 -0.00078 -0.00071 -0.00042 -0.00051 -0.00044 -0.00060 -0.00069 -0.00062 0.00118 0.00126 0.00119 0.00085 0.00093 0.00087 0.00108 0.00116 0.00109 -0.00206 -0.00210 -0.00205 -0.00193 -0.00197 -0.00192 -0.00213 -0.00217 -0.00212 -0.00028 -0.00019 0.00024 0.00033 0.00056 0.00064 0.00002 0.00011 -0.00003 -0.00078 -0.00011 -0.00087 -0.00050 0.00005 -0.00058 -0.00003 -0.00045 -0.00030 0.00029 0.00044 0.00070 0.00055 0.00016 0.00000 -0.00708 -0.00483 -0.00692 -0.00468 -0.00025 0.00130 -0.00039 -0.00049 -0.00028 0.00014 0.00018 0.00006 -0.00012 -0.00032 -0.00004 -0.00010 -0.00008 -0.00010 -0.00008 -0.00006 -0.00005 -0.00006 -0.00005 -0.00024 -0.00007 -0.00004 -0.00008 0.00013 -0.00004 -0.00028 -0.00007 -0.00060 -0.00113 0.00117 0.00013 0.00017 0.00030 -0.00022 -0.00021 -0.00019 -0.00005 -0.00021 0.00026 -0.00008 -0.00009 0.00012 0.00004 -0.00005 0.00006 0.00012 -0.00009 -0.00009 0.00007 -0.00002 0.00002 0.00002 0.00014 0.00001 -0.00019 -0.00006 0.00006 -0.00019 -0.00004 0.00023 -0.00009 0.00005 0.00004 0.00001 0.00018 -0.00019 -0.00003 -0.00002 0.00005 0.00004 -0.00007 0.00002 -0.00080 -0.00003 0.00084 -0.00261 -0.00283 -0.00005 -0.00267 -0.00303 -0.00257 -0.00294 -0.00265 -0.00301 0.00018 0.00012 0.00022 0.00033 0.00027 0.00037 -0.00014 -0.00020 -0.00010 0.00086 0.00096 0.00087 0.00073 0.00083 0.00074 0.00121 0.00132 0.00123 -0.00306 -0.00320 -0.00301 -0.00285 -0.00298 -0.00280 -0.00334 -0.00347 -0.00329 -0.00016 -0.00012 0.00018 0.00022 0.00043 0.00037 0.00008 0.00002 -0.00002 -0.00063 -0.00006 -0.00067 -0.00049 -0.00020 -0.00043 -0.00014 -0.00039 0.00000 0.00020 0.00060 0.00065 0.00023 0.00035 -0.00007 -0.00248 0.00058 -0.00207 0.00099 2.84914 2.68530 2.38388 1.93590 2.91993 2.94779 2.94727 2.92927 2.69267 2.68516 2.08857 2.08987 2.08722 2.08711 2.08977 2.08858 2.08820 2.08928 2.08939 2.65348 2.07017 2.66220 2.06583 2.68482 2.06902 2.67988 2.06778 2.78722 1.92231 1.75399 1.90236 1.90730 1.96336 1.90760 1.89114 1.89145 2.08929 2.14211 2.05177 1.93584 1.91895 1.95181 1.88949 1.88322 1.88251 1.95285 1.91749 1.93727 1.88157 1.88314 1.88945 1.91036 1.95173 1.95206 1.87639 1.87680 1.89348 2.12230 2.08980 2.07108 2.12128 2.09304 2.06886 2.09373 2.11419 2.07527 2.09374 2.09890 2.09054 2.08353 2.06094 2.13871 2.08691 1.96156 2.23472 -0.00454 0.00338 -3.14015 1.05615 -2.08000 -1.02754 2.11949 -3.12917 0.01787 1.07070 -3.12322 -1.03245 -3.12897 -1.03971 1.05106 -1.07113 1.01813 3.10890 1.04016 3.12944 -1.06458 -1.04030 1.04899 3.13815 -3.09794 -1.00866 1.08051 3.13909 -1.06672 1.06101 -1.03976 1.03762 -3.11784 1.02836 3.10573 -1.04973 -3.13468 0.00590 0.00175 -3.14085 3.13455 -0.00583 -0.00171 3.14109 -0.00021 3.14081 -3.14081 0.00021 0.00014 -3.14117 3.14054 -0.00078 -0.00141 3.13973 3.14074 -0.00130 0.00145 -3.13968 -3.14042 0.00164 -3.13414 0.00532 0.00699 -3.13674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000484 0.000083 0.008248 0.002420 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.354897e-06 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 1 1 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 3 14 14 28 5 6 7 8 9 10 15 16 17 18 19 20 21 22 23 11 24 12 25 13 26 13 27 14 1.5078 1.4203 1.2617 1.0247 1.5453 1.5598 1.5595 1.5501 1.425 1.4211 1.1052 1.106 1.1046 1.1045 1.1059 1.1053 1.1051 1.1056 1.1057 1.4043 1.0955 1.4088 1.0932 1.4207 1.0949 1.4183 1.0943 1.4753 -DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003 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 3 1 5 5 5 6 6 7 4 4 9 4 4 4 15 15 16 4 4 4 18 18 19 4 4 4 21 21 22 5 5 11 5 5 12 9 9 13 10 10 13 11 11 12 1 1 2 1 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 28 6 7 8 7 8 8 9 10 10 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 24 24 12 25 25 13 26 26 13 27 27 12 14 14 2 13 13 110.2051 100.4292 108.9896 109.2708 112.4751 109.3103 108.3666 108.3826 119.7107 122.7456 117.543 110.9201 109.953 111.8235 108.2577 107.9036 107.8563 111.8831 109.8694 111.0026 107.8022 107.8971 108.256 109.4539 111.8181 111.8439 107.5202 107.5359 108.4853 121.6097 119.7395 118.6507 121.5458 119.9196 118.5347 119.9615 121.1234 118.9151 119.9647 120.259 119.7763 119.3752 118.0869 122.5378 119.6171 112.3905 127.9918 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 14 3 3 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 24 24 5 5 25 25 9 9 26 26 10 10 27 27 11 11 12 1 1 1 4 4 4 4 4 4 4 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 28 2 13 9 10 9 10 9 10 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 14 12 14 11 14 11 14 1 2 1 -0.111 0.3558 -179.9142 60.6659 -119.0015 -58.7265 121.6061 -179.1362 1.1963 61.3365 -178.9543 -59.1674 -179.2956 -59.5864 60.2005 -61.3632 58.3461 178.133 59.5477 179.2492 -61.0455 -59.6462 60.0552 179.7605 -177.5686 -57.8672 61.8381 180.0323 -60.9351 60.9639 -59.4106 59.622 -178.4789 59.1117 178.1444 -59.9566 -179.5947 0.3452 0.0898 -179.9703 179.5719 -0.3552 -0.1024 179.9705 -0.0109 179.9911 -179.9515 0.0506 0.0361 -179.9647 179.9642 -0.0366 -0.0583 179.8932 179.9397 -0.1088 0.046 -179.9033 -179.9533 0.0975 -179.4305 0.2717 0.5194 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001 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 0 180.11589999999995 AuxInfo=1/0/N:6,7,8,11,12,9,10,13,5,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1OCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s4;s4;s5;s5;s9;s10;s11s12;s1s2s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304770 0.000000 1.453853 2.535731 0.000000 6.365532 6.514894 7.778004 0.000000 4.868697 5.002154 6.262551 1.537642 0.000000 7.252786 6.995412 8.593814 1.544041 2.519040 0.000000 7.026161 7.177018 8.417553 1.544120 2.519348 2.517247 0.000000 6.899318 7.442002 8.343639 1.545534 2.583693 2.486302 2.486226 0.000000 4.703757 4.288452 5.963272 2.499850 1.372463 3.024883 3.024205 3.845775 0.000000 4.099663 4.760522 5.533767 2.500452 1.372298 3.559402 3.559609 2.822172 2.415959 0.000000 3.574716 2.914301 4.708071 3.781834 2.376306 4.318935 4.318042 4.958742 1.394944 2.789827 0.000000 2.731376 3.572891 4.150682 3.782091 2.376056 4.708721 4.708381 4.214550 2.789671 1.394834 2.416012 0.000000 2.333695 2.383535 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6.310579 2.824311 2.182767 3.919539 3.949970 2.514334 3.432306 1.093229 3.911950 2.156681 3.429105 4.690929 3.779446 4.677757 4.589034 4.620976 4.699096 3.834741 3.596584 2.275150 2.306619 4.349082 0.000000 4.062935 2.605615 4.967394 4.750710 3.465361 5.098688 5.090414 6.029333 2.181811 3.913677 1.094898 3.437327 2.172860 2.666802 5.286895 6.127521 4.559233 4.556460 6.123234 5.266258 6.906571 6.237346 6.230746 2.495610 5.006686 0.000000 2.425112 4.032453 3.885247 4.779237 3.458238 5.710584 5.740699 4.931587 3.912031 2.176176 3.443040 1.094257 2.179535 2.770810 5.467141 6.679304 6.030103 6.066902 6.702274 5.519151 6.033491 4.660471 4.681577 5.007446 2.482474 4.340094 0.000000 1.970514 1.881083 1.024695 8.083199 6.538007 8.703029 8.722915 8.805989 5.945494 5.907679 4.589139 4.534265 3.677877 2.207941 8.526372 9.798563 8.497202 8.526512 9.816165 8.555775 9.886207 8.668361 8.678533 6.725431 6.660377 4.453119 4.370177 0.000000 1.9576793 0.2894488 0.2673463 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5744 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.52D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -651.974154790785 -651.832913082615 0.141241708171 -652.159995015236 -0.327081932621 -652.246235584499 -0.086240569263 -652.308427808140 -0.062192223641 -652.316366087282 -0.007938279143 -652.317217637034 -0.000851549751 -652.317302187040 -0.000084550006 -652.317319370925 -0.000017183884 -652.317403900972 -0.000084530047 -652.317403638083 0.000000262889 -652.317404101558 -0.000000463475 -652.317404170535 -0.000000068977 -652.317404199150 -0.000000028615 -652.317404201043 -0.000000001893 -652.317404201215 -0.000000000172 -652.317404201228 -0.000000000013 -652.317404201 17 6.501869421239e+02 -3.272733332293e+03 1.095492519506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41360919e+00 -8.26881848e-01 -4.70734270e-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 8 8 8 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 -0.014917021 -0.027413890 0.016167039 0.010080445 0.014741308 -0.003750058 0.027024879 -0.001374656 0.016821667 -0.012118555 -0.000726149 0.000329371 -0.067091979 -0.013336109 0.000051240 -0.000021099 0.003149607 -0.003085881 0.000238969 0.001672611 0.004033499 0.001726811 -0.000564246 -0.000167228 0.024610903 0.021798565 0.003288168 0.028945368 -0.018194118 -0.005431264 -0.002343286 0.019550228 0.002688039 -0.001332239 -0.016035506 -0.002146480 0.002292603 -0.010200342 0.002738712 -0.013295460 0.035563615 -0.009783240 0.002236855 -0.001747376 -0.005450890 -0.006208327 -0.001562143 0.001107329 0.002644354 0.005986320 0.001399015 0.002615197 0.006114457 0.000786173 -0.006228308 -0.001131167 -0.001210008 0.002522572 -0.003601846 0.004184141 -0.005089789 0.002916150 0.000728782 0.002647615 -0.002514283 -0.005398444 0.002998785 -0.004323781 0.003771286 -0.005530046 0.003208792 0.000909459 -0.007935876 -0.002363906 -0.000452386 0.006510077 0.002921235 -0.000119941 0.006327745 -0.002344175 0.000302561 0.018688805 -0.010189192 -0.022310662 0.067091979 0.012714787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -652.346663917750 -652.346876476591 -0.000212558841 -652.346870546140 0.000005930451 -652.346877974840 -0.000007428700 -652.347000619370 -0.000122644530 -652.346999196711 0.000001422659 -652.347000970038 -0.000001773327 -652.347000941927 0.000000028110 -652.347000999514 -0.000000057587 -652.347001001853 -0.000000002339 -652.347001002017 -0.000000000164 -652.347001002044 -0.000000000028 -652.347001002046 -0.000000000002 -652.347001002 13 6.491569910830e+02 -3.238839237361e+03 1.078950195479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289256. IVT= 105630 IEndB= 105630 NGot= 4160749568 MDV= 4059873633 LenX= 4059873633 LenY= 4059844968 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.862422 -18.827499 -18.786597 -10.045919 -9.943755 -9.936488 -9.935651 -9.929717 -9.928792 -9.922315 -9.921831 -9.895388 -9.895377 -9.895213 -1.063009 -0.970212 -0.861842 -0.803789 -0.757487 -0.698143 -0.696509 -0.629729 -0.627255 -0.603726 -0.567338 -0.544332 -0.508911 -0.502369 -0.446448 -0.433093 -0.423296 -0.420139 -0.415437 -0.402550 -0.395533 -0.385534 -0.382244 -0.361804 -0.357633 -0.344140 -0.342378 -0.338648 -0.330475 -0.323780 -0.317628 -0.302124 -0.299875 -0.290474 -0.263590 -0.247232 -0.245199 -0.226680 -0.101944 -0.091038 -0.055759 -0.010652 0.061940 0.073859 0.086874 0.087259 0.101526 0.108394 0.110514 0.118083 0.127592 0.136010 0.142264 0.153362 0.154250 0.157999 0.164072 0.165184 0.186727 0.195212 0.199287 0.199565 0.218562 0.225183 0.233479 0.245014 0.247268 0.260163 0.271104 0.274080 0.284055 0.290880 0.305300 0.306204 0.323344 0.342494 0.346668 0.348620 0.356217 0.372482 0.381264 0.381544 0.385829 0.393150 0.410083 0.413037 0.421169 0.431062 0.434920 0.452907 0.459933 0.487512 0.494910 0.500624 0.512142 0.544439 0.558104 0.590882 0.602219 0.611112 0.629812 0.632146 0.648744 0.676681 0.686802 0.705215 0.725489 0.767594 0.771937 0.802310 0.831482 0.869726 0.896286 0.905072 0.925910 0.940194 0.942976 0.953243 0.981316 1.018462 1.037714 1.051733 1.078226 1.083134 1.095498 1.104137 1.129655 1.139638 1.155512 1.168701 1.193534 1.245406 1.247985 1.294406 1.337053 1.433528 1.471466 1.491344 1.619108 1.719811 22.283282 22.472087 22.540901 22.559263 22.601087 22.618811 22.625929 22.653711 22.698022 22.725809 22.773493 41.389421 41.442272 41.521703 29.116056 29.119058 29.117404 15.954649 15.953746 15.955542 15.960259 15.954148 15.954111 15.953972 15.954002 15.956218 15.956900 15.956255 2.495826 2.804897 2.848773 1.519196 1.445058 1.648108 1.614798 1.333262 1.337075 1.770159 1.529730 1.861359 1.242372 1.559343 1.766910 1.396452 1.683106 1.578114 1.430196 0.975735 1.229811 1.171767 1.775589 0.988139 1.896422 1.989193 1.353219 1.298295 1.072467 1.508757 1.932866 1.286635 1.407786 1.375516 2.450913 1.209798 1.586213 2.342323 1.901728 3.469328 1.399358 1.929474 1.150509 1.763420 1.291348 1.616864 1.297547 1.159119 1.115178 1.274243 2.445405 1.406894 1.242299 1.118726 1.120717 1.351587 1.027320 0.952700 1.697593 1.002586 1.287957 1.282748 1.600801 1.509459 1.682393 1.580326 1.288606 1.628879 1.350707 1.056735 1.316183 1.094922 1.537760 1.838557 1.571213 1.705535 1.597176 1.413839 1.841239 2.083251 1.292310 1.904608 1.915619 2.421725 2.192486 2.103375 2.054889 1.549527 2.033268 2.602600 2.211540 1.579311 2.092714 2.593028 1.627683 1.880323 2.675057 2.586096 2.702403 2.566736 2.611801 2.658872 2.064846 2.555267 2.232526 2.228777 2.290936 2.371823 2.407471 2.608840 2.654896 2.857815 2.713696 2.867524 2.832506 3.100373 2.958021 3.102003 2.895321 2.874519 3.028275 2.815972 2.633530 2.831633 2.990158 2.985448 2.571153 2.600954 2.643657 2.859364 2.695627 2.578009 2.614713 3.023889 2.900986 3.295549 4.563239 3.138502 4.862191 5.242698 57.410049 57.409390 57.406663 57.407089 57.399042 57.398069 57.394227 57.396180 57.388479 57.399912 57.381809 105.853913 105.848278 105.840062 6.491569910830D+02 PT1849.300S Tue Jun 6 10:49:55 2017 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 O O O 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 -0.182790 -0.211720 -0.277541 0.146322 0.542383 -0.715078 -0.714695 -0.770098 -0.403660 -0.415308 -0.419723 -0.379616 0.271654 0.124822 0.226794 0.216211 0.217664 0.217415 0.216169 0.227346 0.227238 0.219255 0.220234 0.253325 0.268210 0.268778 0.254263 0.372146 0.00000 -9.93649 -9.93565 -9.92972 -9.92879 -9.92231 -9.92183 -9.89539 -9.89538 -9.89521 -1.06301 -0.97021 -0.86184 -0.80379 -0.75749 -0.69814 -0.69651 -0.62973 -0.62726 -0.60373 -0.56734 -0.54433 -0.50891 -0.50237 -0.44645 -0.43309 -0.42330 -0.42014 -0.41544 -0.40255 -0.39553 -0.38553 -0.38224 -0.36180 -0.35763 -0.34414 -0.34238 -0.33865 -0.33047 -0.32378 -0.31763 -0.30212 -0.29988 -0.29047 -0.26359 -0.24723 -0.24520 -0.22668 -0.10194 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 1.13278 0.85876 0.99252 0.92665 0.83698 1.14605 1.30076 0.19289 0.32747 0.45507 1.13253 0.85917 0.97251 0.87136 1.20151 1.11627 1.05716 0.37565 0.31382 0.39639 1.13279 0.85891 0.99463 0.93781 0.74400 1.13348 1.40511 0.22013 0.34414 0.55178 1.17439 0.81396 0.72526 0.51711 0.84174 0.86574 0.85597 0.05891 0.00535 0.01064 1.17449 0.81386 0.76009 0.43399 0.91220 0.91157 0.72625 -0.14900 -0.27494 0.18936 1.17428 0.81427 0.72572 0.70148 0.91200 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O O O 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 -0.169908 -0.296363 -0.322762 0.130929 0.502134 -0.693397 -0.694221 -0.743888 -0.379642 -0.401107 -0.391285 -0.340283 0.251232 0.164766 0.225327 0.213335 0.217422 0.215964 0.213267 0.225712 0.221401 0.217642 0.218722 0.236848 0.256382 0.268426 0.268594 0.384752 0.00000 -1.95299018e+00 1.98472725e-01 8.03332232e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9640 0.5045 0.2042 4.9937 -89.1726 -82.9676 -85.7456 4.3326 0.9944 0.2976 -3.2107 2.9943 0.2163 4.3326 0.9944 0.2976 -25.8882 20.6242 7.9527 -8.5942 34.1380 9.2305 13.5013 5.9612 3.5968 -4.7381 -4284.0347 -596.5836 -279.8265 206.6800 81.7107 34.2101 -23.5744 55.8291 -34.9096 -916.6327 -777.3475 -155.3996 -29.6271 16.5112 21.3560 0 -652.347001 4.445E-9 1.623E-4 -2.3870452,2.2262239,0.1608213,3.2211624,0.7392765,0.2212745 C01 [X(C11H14O3)] -1.9529902 0.1984727 0.0803332 @ 0.000386902 -0.000602464 0.000132023 0.000058536 -0.000246605 0.000220868 -0.000222140 0.000316015 0.000046596 0.000179428 -0.000090240 0.000020374 0.000313071 -0.000011361 0.000004566 -0.000041046 0.000035051 -0.000002888 -0.000074735 0.000038528 0.000008455 -0.000045478 0.000003048 -0.000014772 -0.000124739 0.000010360 -0.000039594 -0.000330455 0.000069049 -0.000009937 -0.000067933 -0.000017263 0.000080167 0.000166889 0.000093268 0.000060253 0.000246316 -0.000118937 0.000002222 -0.000495532 0.000757280 -0.000349607 0.000003843 0.000008360 0.000002690 0.000038851 -0.000002766 -0.000000111 0.000007740 -0.000006811 -0.000015555 -0.000036203 -0.000028589 0.000016431 0.000028878 -0.000006086 -0.000000477 0.000001437 0.000011607 -0.000014948 0.000017821 -0.000016732 -0.000007313 -0.000066987 0.000005139 0.000003563 0.000010975 0.000001110 -0.000016074 0.000016527 -0.000038344 -0.000013446 0.000056462 0.000029645 0.000004654 -0.000001717 -0.000011638 -0.000020539 -0.000017106 0.000014847 0.000006626 -0.000009605 -0.000195472 -0.000104227 180.11589999999995 AuxInfo=1/0/N:6,7,8,11,12,9,10,13,5,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1OCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s4;s4;s5;s5;s9;s10;s11s12;s1s2s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000074379 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:6,7,8,11,12,9,10,13,5,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1OCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s4;s4;s5;s5;s9;s10;s11s12;s1s2s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8227.inp" -scrdir="/scratch/" chk=000074379-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 000074379 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 16 16 16 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 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 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 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| 0.000750 0.000163 0.065766 0.021765 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.005401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.3850799346 168 392 168 52 52 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 28 28 28 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 0 180.11589999999995 AuxInfo=1/0/N:6,7,8,11,12,9,10,13,5,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1OCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s4;s4;s5;s5;s9;s10;s11s12;s1s2s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319568 0.000000 1.507830 2.584293 0.000000 6.595644 6.698192 8.058373 0.000000 5.078573 5.186275 6.526244 1.545313 0.000000 7.348507 7.221952 8.758403 1.559832 2.527798 0.000000 7.377916 7.230708 8.786036 1.559532 2.531970 2.544418 0.000000 7.103774 7.652720 8.609556 1.550067 2.573342 2.521802 2.521814 0.000000 4.852051 4.335043 6.151152 2.569287 1.424963 3.087291 3.075621 3.900939 0.000000 4.190386 4.906937 5.694545 2.604462 1.421096 3.643455 3.666294 2.916340 2.433685 0.000000 3.714465 2.932228 4.885415 3.874090 2.469855 4.390262 4.388811 5.041992 1.404290 2.818859 0.000000 2.781610 3.726212 4.286263 3.900742 2.469628 4.803310 4.827126 4.323398 2.817773 1.408795 2.450831 0.000000 2.406226 2.461653 3.740109 4.405646 2.860720 5.114527 5.128415 5.220704 2.446030 2.447887 1.420675 1.418279 0.000000 1.420309 1.261702 2.402115 5.879602 4.335239 6.530213 6.546413 6.666253 3.778104 3.817290 2.483583 2.537442 1.475251 0.000000 7.126193 7.167325 8.521867 2.210384 2.791450 1.105243 3.517460 2.782440 3.429378 3.588879 4.536907 4.662079 5.066371 6.421466 0.000000 8.416483 8.310167 9.841458 2.198554 3.493920 1.105969 2.777546 2.742912 4.104537 4.566569 5.448971 5.810633 6.188323 7.617778 1.791826 0.000000 7.352680 6.879772 8.680679 2.221281 2.787088 1.104551 2.810443 3.503844 2.796086 4.072265 4.055038 5.029352 5.029412 6.364517 1.786668 1.786718 0.000000 7.391209 6.897160 8.717824 2.221728 2.796290 2.806744 1.104504 3.504067 2.788953 4.099456 4.060592 5.060138 5.051737 6.389728 3.830938 3.138303 2.620741 0.000000 8.440961 8.318756 9.865173 2.197163 3.496246 2.780054 1.105901 2.737688 4.097614 4.582225 5.449303 5.828383 6.199592 7.631632 3.795061 2.554089 3.149644 1.786009 0.000000 7.174065 7.176260 8.565961 2.211178 2.795490 3.518201 1.105258 2.787708 3.405835 3.627469 4.528448 4.701423 5.085614 6.444477 4.383545 3.796083 3.831963 1.786568 1.791765 0.000000 8.204036 8.678761 9.708687 2.182845 3.520618 2.741069 2.738682 1.105054 4.733346 4.014148 5.975034 5.422654 6.271412 7.729891 3.115251 2.496864 3.756505 3.752325 2.488631 3.118384 0.000000 6.902083 7.644283 8.399785 2.213379 2.860046 2.779014 3.506655 1.105633 4.217963 2.861483 5.213680 4.187867 5.209316 6.596947 2.581916 3.094532 3.812596 4.388276 3.758890 3.818135 1.783025 0.000000 6.919824 7.646913 8.415806 2.213739 2.860682 3.507042 2.782316 1.105681 4.210633 2.877797 5.210605 4.202822 5.215502 6.604613 3.812552 3.764932 4.388476 3.817624 3.092146 2.591357 1.783244 1.794479 0.000000 5.821399 4.985755 7.039729 2.762108 2.186200 2.940313 2.908233 4.276391 1.095525 3.432663 2.155798 3.913197 3.430809 4.638712 3.501398 3.831660 2.317783 2.279849 3.811041 3.448950 4.912838 4.723487 4.709317 0.000000 4.810951 5.852341 6.310579 2.824311 2.182766 3.919539 3.949970 2.514334 3.432305 1.093229 3.911950 2.156680 3.429105 4.690928 3.779446 4.677757 4.589033 4.620976 4.699096 3.834741 3.596584 2.275151 2.306619 4.349082 0.000000 4.062935 2.605616 4.967394 4.750709 3.465361 5.098688 5.090414 6.029333 2.181812 3.913677 1.094898 3.437327 2.172860 2.666802 5.286895 6.127521 4.559233 4.556460 6.123234 5.266257 6.906571 6.237346 6.230745 2.495610 5.006685 0.000000 2.425112 4.032452 3.885247 4.779237 3.458237 5.710584 5.740699 4.931587 3.912030 2.176175 3.443039 1.094257 2.179535 2.770809 5.467142 6.679304 6.030102 6.066902 6.702274 5.519151 6.033491 4.660472 4.681576 5.007446 2.482473 4.340093 0.000000 1.970515 1.881083 1.024695 8.083199 6.538007 8.703029 8.722915 8.805989 5.945494 5.907679 4.589139 4.534265 3.677877 2.207941 8.526373 9.798563 8.497202 8.526512 9.816165 8.555775 9.886207 8.668362 8.678533 6.725432 6.660377 4.453120 4.370177 0.000000 C11H14O3 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 0 180.11589999999995 AuxInfo=1/0/N:6,7,8,11,12,9,10,13,5,14,4,2,3,1/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:28OO1OCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;s4;s4;s4;s4;s5;s5;s9;s10;s11s12;s1s2s13;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9576798 0.2894488 0.2673463 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= 6328 NPrTT= 32214 LenC2= 5744 LenP2D= 19487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.52D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -652.039446623693 -651.941780496548 0.097666127145 -652.192476754469 -0.250696257921 -652.261671472398 -0.069194717929 -652.332839569647 -0.071168097249 -652.345905728917 -0.013066159270 -652.346731517677 -0.000825788760 -652.346898654668 -0.000167136990 -652.346924332207 -0.000025677539 -652.346925938485 -0.000001606278 -652.346970767050 -0.000044828565 -652.346970927589 -0.000000160539 -652.346970921898 0.000000005690 -652.346971002412 -0.000000080513 -652.346971009961 -0.000000007549 -652.346971010722 -0.000000000761 -652.346971010848 -0.000000000126 -652.346971010842 0.000000000006 -652.346971010864 -0.000000000022 -652.346971011 19 6.491571429961e+02 -3.238839643002e+03 1.078950449061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191909. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 4.30D+02 1.20D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.22D+02 1.97D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 7.94D-01 1.13D-01. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 3.25D-04 1.93D-03. 50 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 6.48D-08 3.05D-05. 9 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 6.69D-12 3.82D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 1.37D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.463 0.646 125.414 0.046 -0.045 75.834 362.754 -1.557 274.963 0.150 -0.128 115.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1176.300S Tue Jun 6 17:11:23 2017 -18.86242 -18.82750 -18.78659 -10.04592 -9.94376 -9.93648 -9.93565 -9.92971 -9.92879 -9.92231 -9.92182 -9.89539 -9.89538 -9.89521 -1.06301 -0.97021 -0.86184 -0.80379 -0.75749 -0.69814 -0.69651 -0.62972 -0.62726 -0.60372 -0.56734 -0.54433 -0.50891 -0.50237 -0.44645 -0.43309 -0.42329 -0.42014 -0.41544 -0.40256 -0.39553 -0.38553 -0.38224 -0.36181 -0.35763 -0.34414 -0.34237 -0.33865 -0.33047 -0.32378 -0.31762 -0.30212 -0.29987 -0.29047 -0.26359 -0.24723 -0.24519 -0.22668 -0.10194 -0.09104 -0.05575 -0.01065 0.06194 0.07386 0.08688 0.08726 0.10153 0.10840 0.11051 0.11808 0.12759 0.13601 0.14226 0.15336 0.15425 0.15800 0.16410 0.16519 0.18673 0.19523 0.19930 0.19958 0.21858 0.22518 0.23348 0.24502 0.24728 0.26017 0.27111 0.27408 0.28407 0.29090 0.30533 0.30621 0.32334 0.34252 0.34669 0.34860 0.35622 0.37247 0.38127 0.38155 0.38583 0.39314 0.41007 0.41306 0.42116 0.43109 0.43489 0.45291 0.45990 0.48752 0.49490 0.50062 0.51211 0.54441 0.55810 0.59088 0.60220 0.61111 0.62981 0.63216 0.64875 0.67668 0.68681 0.70521 0.72548 0.76764 0.77194 0.80232 0.83147 0.86973 0.89630 0.90506 0.92591 0.94019 0.94299 0.95324 0.98133 1.01846 1.03767 1.05174 1.07822 1.08319 1.09558 1.10418 1.12966 1.13964 1.15551 1.16873 1.19356 1.24540 1.24799 1.29443 1.33709 1.43355 1.47146 1.49132 1.61911 1.71981 22.28329 22.47209 22.54090 22.55927 22.60109 22.61881 22.62593 22.65372 22.69803 22.72582 22.77350 41.38942 41.44227 41.52171 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 O O O 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 -0.169884 -0.296362 -0.322765 0.131226 0.502435 -0.693455 -0.694203 -0.744033 -0.379875 -0.401141 -0.391175 -0.340388 0.251150 0.164738 0.225324 0.213333 0.217408 0.215940 0.213253 0.225689 0.221440 0.217657 0.218747 0.236867 0.256321 0.268396 0.268605 0.384753 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 O C C C C C C C C C C C -0.169884 -0.296362 0.061988 0.131226 0.502435 -0.037390 -0.039321 -0.086190 -0.143008 -0.144820 -0.122779 -0.071783 0.251150 0.164738 0.00000 -1.95935570e+00 -1.45869064e-01 -2.37623686e-03 2.13463448e+02 6.45869560e-01 1.25414104e+02 4.56989757e-02 -4.53987008e-02 7.58343827e+01 -15.2008 -5.4508 -3.5702 -0.0006 -0.0005 -0.0002 33.1176 57.7710 60.3224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1007 57.6882 60.3089 110.7526 134.9479 179.5874 209.2922 226.3362 231.2055 258.0970 306.6930 312.5336 333.3978 337.6039 387.7722 401.0456 402.1184 439.5301 470.6676 477.4471 546.0822 565.2270 631.2821 675.8884 714.2709 755.7306 811.0847 833.7488 853.9848 854.0309 857.4712 919.3569 929.1209 942.8570 982.0449 989.9765 991.2790 1017.8896 1021.5405 1023.6139 1108.3543 1128.3517 1198.3711 1203.2042 1216.7013 1243.1595 1273.1694 1312.0269 1366.9383 1375.9503 1376.6233 1386.3853 1405.1162 1416.9712 1459.2598 1463.1128 1466.1706 1478.5195 1487.5439 1494.0916 1502.0353 1565.1612 1617.1660 1625.7562 2974.6716 2975.4072 2980.3679 3071.0628 3071.3607 3072.1380 3079.8414 3080.1304 3082.9510 3100.5462 3135.5150 3154.6638 3161.6701 3175.0775 4.8720 4.7713 4.1704 5.8237 4.7025 1.2376 2.9907 3.1390 1.2908 3.0662 3.0855 1.0520 2.8143 4.3936 2.6667 3.4623 2.9005 3.6464 1.2214 4.1738 2.6227 3.5750 7.1438 3.8610 6.0612 4.0240 6.3229 3.0436 1.2922 9.5100 1.6764 1.7351 1.6380 1.2017 1.3440 1.3926 6.7785 1.5530 2.7021 1.3926 2.4537 1.4377 1.2205 2.9587 2.5061 3.1916 3.2502 1.2982 3.2615 1.3190 1.1947 1.3171 1.2010 3.4178 1.0506 1.0483 1.0744 1.0775 1.0500 1.2188 1.7552 6.9392 6.2850 7.3721 1.0350 1.0347 1.0359 1.1004 1.1000 1.1006 1.0990 1.0993 1.0993 1.0653 1.0879 1.0880 1.0960 1.0964 0.0031 0.0094 0.0089 0.0421 0.0505 0.0235 0.0772 0.0947 0.0407 0.1203 0.1710 0.0605 0.1843 0.2950 0.2363 0.3281 0.2763 0.4150 0.1594 0.5606 0.4608 0.6729 1.6774 1.0392 1.8219 1.3541 2.4507 1.2465 0.5552 4.0868 0.7262 0.8640 0.8331 0.6294 0.7637 0.8041 3.9244 0.9480 1.6614 0.8597 1.7759 1.0785 1.0327 2.5236 2.1859 2.9061 3.1041 1.3167 3.5906 1.4713 1.3339 1.4916 1.3970 4.0432 1.3181 1.3222 1.3607 1.3878 1.3689 1.6030 2.3331 10.0156 9.6842 11.4802 5.3960 5.3969 5.4212 6.1147 6.1135 6.1201 6.1417 6.1448 6.1563 6.0338 6.3014 6.3795 6.4548 6.5124 0.0576 0.0847 0.0190 0.5035 0.0551 0.0913 1.6804 0.0338 0.1106 0.5550 11.1212 0.0663 0.6380 33.4555 7.7453 0.5408 0.2212 0.5755 116.7869 1.7346 1.1808 1.8311 1.2585 68.7035 0.9295 2.5346 51.4860 1.5642 1.9834 24.8128 41.1305 4.4887 2.5698 0.2468 0.7906 1.0933 94.7638 16.4106 9.0216 0.3439 46.2550 7.5030 33.7746 5.2835 3.1929 117.0036 23.4751 2.0735 41.8907 20.8577 18.7095 222.6984 5.8431 18.1405 0.1118 0.8855 0.9646 13.2081 12.8744 8.7066 31.2713 14.6791 47.4534 196.6758 29.4136 30.9386 26.9401 1.2271 4.1480 16.5002 85.9015 61.3699 45.3280 21.0599 11.6834 3.5077 7.5815 4.6113 8 8 8 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 0.00 0.00 0.21 0.00 0.00 -0.23 0.00 0.00 0.21 0.00 0.00 0.02 0.00 0.00 -0.06 0.09 0.16 0.14 -0.09 -0.15 0.15 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.06 0.15 0.27 0.05 0.09 0.15 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