Gaussian 09 GINC-KIMIK2072 CBGUSER 000126743 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:17,18,15,16,9,13,11,7,12,10,6,8,14,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,13.3,18.1/rA:32OOO1NNCC3C3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s15;s16s17;s6;s9;s9;s10;s4;s5;s13;s13;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30594.inp" -scrdir="/scratch/" chk=000126743.chk nprocshared=4 mem=3GB #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 000126743 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 13 31 14 32 14 6 10 23 8 12 24 8 13 19 8 9 11 10 20 21 14 22 12 15 16 25 26 17 27 18 28 18 29 30 1.4152 0.9718 1.3554 0.981 1.2221 1.4834 1.4736 1.0202 1.3662 1.3793 1.0107 1.4956 1.5267 1.0969 1.3791 1.4889 1.4206 1.5459 1.0966 1.0978 1.496 1.0975 1.3994 1.4093 1.3996 1.096 1.0948 1.3994 1.0863 1.3976 1.0849 1.3932 1.0867 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 14 6 6 10 8 8 12 4 4 4 8 8 13 8 8 9 5 5 6 7 7 7 10 10 20 4 4 4 9 9 14 7 7 12 5 5 11 1 1 1 6 6 25 2 2 3 11 11 17 12 12 18 15 15 18 16 16 17 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 32 10 23 23 12 24 24 8 13 19 13 19 19 9 11 11 6 7 7 10 20 21 20 21 21 9 14 22 14 22 22 12 15 15 11 16 16 6 25 26 25 26 26 3 10 10 17 27 27 18 28 28 18 29 29 17 30 30 107.8696 111.9402 112.5018 109.1881 108.2958 109.7354 125.5039 124.7605 110.0293 108.0848 108.5822 112.42 108.8098 108.8379 121.0673 107.7514 131.1788 126.4498 108.232 125.2515 110.3573 109.8408 108.898 109.8419 110.6985 107.1433 112.2314 106.405 108.8842 109.684 111.3395 108.0969 106.7802 134.4891 118.7304 107.4811 129.9751 122.5434 108.4837 109.1315 108.1693 111.8608 111.5059 107.6036 124.2722 110.6794 125.0483 119.2525 120.7948 119.9527 117.6413 121.4243 120.9344 120.7911 119.5128 119.6962 121.0412 119.3987 119.5601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 31 31 31 32 32 10 10 10 23 23 23 6 6 6 23 23 23 12 12 24 24 8 8 24 24 4 4 13 13 19 19 4 4 4 8 8 8 19 19 19 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 20 20 20 21 21 21 4 4 9 9 22 22 7 7 15 15 7 7 12 12 5 5 11 11 11 11 27 27 12 12 28 28 15 15 29 29 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 14 14 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 25 26 3 10 8 13 19 8 13 19 9 14 22 9 14 22 6 7 6 7 11 16 11 16 5 7 5 7 5 7 1 25 26 1 25 26 1 25 26 5 6 5 6 10 20 21 10 20 21 12 15 12 15 4 14 22 4 14 22 4 14 22 2 3 2 3 2 3 5 16 5 16 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 -82.504 39.6041 156.3963 -0.0131 179.8704 -45.6666 -168.7657 73.3208 74.5945 -48.5046 -166.4182 63.4356 -176.5868 -60.2954 -57.339 62.6385 178.9299 -178.5715 -1.4287 1.5655 178.7082 0.9083 -179.3153 -179.2274 0.549 -167.4012 15.9225 -46.8818 136.4419 73.7509 -102.9254 61.1576 -59.2701 -179.8229 -60.4763 179.0959 58.5431 178.9072 58.4795 -62.0734 -179.1428 -1.9572 1.3688 178.5544 16.1601 137.4099 -105.5418 -164.4873 -43.2375 73.8108 -0.8084 179.3644 179.7739 -0.0534 -45.8857 -163.9369 76.4628 -167.1348 74.8141 -44.7863 74.7445 -43.3067 -162.907 177.8445 -2.2731 -60.5408 119.3416 61.0263 -119.0913 -0.0496 -179.8464 179.8098 0.0131 179.8662 -0.1386 0.0548 -179.95 -179.8301 0.18 -0.0831 179.927 -0.0514 179.9758 179.9534 -0.0195 0.0864 -179.9728 -179.9236 0.0172 -0.021 -179.9618 179.9518 0.0111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8440 LenP2D= 28073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.81D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00177 0.00245 0.00480 0.00780 0.00974 0.01323 0.01861 0.01947 0.02019 0.02029 0.02070 0.02106 0.02126 0.02134 0.02152 0.02243 0.02360 0.02645 0.02939 0.03631 0.04249 0.04349 0.04507 0.05150 0.05234 0.05417 0.05898 0.06059 0.06368 0.07060 0.08861 0.08960 0.10219 0.11972 0.13895 0.14801 0.15234 0.15667 0.15889 0.16000 0.16001 0.16012 0.16136 0.16732 0.19030 0.20504 0.22002 0.22446 0.22584 0.23235 0.24233 0.24518 0.24972 0.25047 0.26272 0.26607 0.30251 0.31853 0.32354 0.32606 0.33745 0.33826 0.34000 0.34093 0.34225 0.34288 0.34535 0.35169 0.35220 0.35276 0.35458 0.37099 0.38597 0.39873 0.41441 0.42393 0.44168 0.44474 0.45336 0.45737 0.45890 0.46098 0.46509 0.48138 0.49043 0.49869 0.51252 0.53007 0.90113 RFO step: Lambda=-7.25632153D-08. 1 2 0.00096327 0.00000085 0.00000071 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.77963 1.87091 2.64146 1.88240 2.36261 2.81716 2.79608 1.94933 2.65249 2.64946 1.92639 2.86634 2.93745 2.10076 2.63764 2.85275 2.74091 2.98588 2.09156 2.09803 2.87274 2.08852 2.72725 2.68353 2.66717 2.09544 2.08222 2.66239 2.07132 2.66554 2.07066 2.69575 2.07070 2.07073 1.92154 1.91140 1.97073 1.98019 1.93468 1.89991 2.15118 2.19107 1.91364 1.93637 1.84560 2.00451 1.90382 1.85198 2.15032 1.86916 2.26293 2.20614 1.91296 2.16263 1.90936 1.95443 1.92185 1.89772 1.91798 1.86183 2.00773 1.89398 1.88344 1.89480 1.88161 1.90012 1.86674 2.33889 2.07755 1.87562 2.27482 2.13274 2.00579 1.94676 1.80578 1.88497 1.92502 1.89229 2.14067 1.94510 2.19630 2.07571 2.10578 2.10169 2.05142 2.12213 2.10962 2.11358 2.09033 2.07928 2.11530 2.08467 2.08322 -0.97151 1.18140 -3.07114 -0.01265 3.08078 -0.85936 -3.09179 1.19086 1.36074 -0.87169 -2.87222 1.05035 -3.10699 -1.05065 -1.19356 0.93228 2.98863 -3.11194 -0.02676 0.31895 -2.87905 0.02406 -3.11381 2.86811 -0.26977 -2.80865 0.39699 -0.61469 2.59095 1.46108 -1.61647 1.70815 -0.47734 -2.54242 -0.47396 -2.65945 1.55865 -2.57849 1.51920 -0.54588 3.12142 -0.07488 0.01822 3.10510 0.18342 2.28857 -1.92618 -3.00584 -0.90070 1.16774 -0.00325 3.13639 -3.10311 0.03653 -0.65775 -2.78315 1.44426 -2.79711 1.36068 -0.69510 1.45420 -0.67119 -2.72698 2.64715 -0.54447 -1.44252 1.64905 0.60145 -2.59017 -0.01274 3.12550 3.13046 -0.01448 -3.12928 0.00973 0.01018 -3.13400 -3.13696 -0.00004 0.00882 -3.13744 -0.00100 3.14048 -3.14001 0.00146 0.00077 3.13856 -3.13619 0.00161 -0.00470 3.14068 3.13701 -0.00079 0.00005 -0.00001 0.00012 0.00001 -0.00010 0.00003 0.00006 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00024 0.00001 -0.00012 0.00004 0.00027 0.00006 -0.00006 0.00001 -0.00001 0.00004 -0.00015 0.00000 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0.00002 0.00000 -0.00119 -0.00121 -0.00011 0.00032 -0.00011 0.00032 0.00005 0.00048 0.00199 0.00208 0.00203 0.00198 0.00208 0.00203 0.00198 0.00207 0.00203 -0.00013 -0.00050 -0.00004 -0.00041 0.00064 0.00082 0.00083 0.00052 0.00070 0.00071 0.00005 0.00005 0.00015 0.00016 -0.00064 -0.00066 -0.00077 -0.00077 -0.00079 -0.00090 -0.00073 -0.00076 -0.00086 0.00013 -0.00011 0.00004 -0.00020 0.00022 -0.00003 -0.00004 -0.00002 -0.00004 -0.00003 0.00004 0.00005 0.00004 0.00005 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00001 0.00006 0.00003 -0.00002 0.00001 -0.00002 0.00001 2.77977 1.87091 2.64185 1.88242 2.36245 2.81729 2.79637 1.94940 2.65244 2.64945 1.92643 2.86642 2.93747 2.10072 2.63767 2.85280 2.74093 2.98571 2.09154 2.09806 2.87270 2.08848 2.72728 2.68352 2.66716 2.09542 2.08221 2.66239 2.07132 2.66555 2.07066 2.69573 2.07070 2.07073 1.92143 1.91130 1.97046 1.97993 1.93457 1.89988 2.15081 2.19115 1.91364 1.93636 1.84551 2.00451 1.90372 1.85216 2.15021 1.86912 2.26309 2.20605 1.91303 2.16264 1.90940 1.95446 1.92184 1.89784 1.91781 1.86183 2.00762 1.89407 1.88331 1.89478 1.88175 1.90015 1.86673 2.33891 2.07754 1.87564 2.27480 2.13274 2.00581 1.94665 1.80571 1.88503 1.92518 1.89222 2.14061 1.94489 2.19655 2.07571 2.10580 2.10167 2.05143 2.12212 2.10963 2.11358 2.09032 2.07928 2.11529 2.08467 2.08322 -0.97042 1.18248 -3.07023 -0.01261 3.08059 -0.85956 -3.09199 1.19050 1.35993 -0.87250 -2.87320 1.05075 -3.10663 -1.05026 -1.19249 0.93331 2.98967 -3.11154 -0.02675 0.32043 -2.87796 0.02408 -3.11381 2.86691 -0.27098 -2.80876 0.39731 -0.61481 2.59127 1.46113 -1.61599 1.71014 -0.47526 -2.54039 -0.47198 -2.65738 1.56068 -2.57651 1.52127 -0.54386 3.12129 -0.07539 0.01818 3.10469 0.18406 2.28939 -1.92535 -3.00532 -0.89999 1.16845 -0.00320 3.13645 -3.10296 0.03669 -0.65839 -2.78381 1.44349 -2.79788 1.35989 -0.69600 1.45347 -0.67195 -2.72784 2.64728 -0.54458 -1.44248 1.64884 0.60167 -2.59019 -0.01278 3.12548 3.13042 -0.01451 -3.12924 0.00977 0.01022 -3.13395 -3.13695 -0.00006 0.00881 -3.13748 -0.00101 3.14046 -3.14004 0.00143 0.00080 3.13857 -3.13612 0.00165 -0.00472 3.14069 3.13699 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000015 0.007544 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.161013e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 13 31 14 32 14 6 10 23 8 12 24 8 13 19 8 9 11 10 20 21 14 22 12 15 16 25 26 17 27 18 28 18 29 30 1.4709 0.99 1.3978 0.9961 1.2502 1.4908 1.4796 1.0315 1.4036 1.402 1.0194 1.5168 1.5544 1.1117 1.3958 1.5096 1.4504 1.5801 1.1068 1.1102 1.5202 1.1052 1.4432 1.4201 1.4114 1.1089 1.1019 1.4089 1.0961 1.4105 1.0957 1.4265 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 13 14 6 6 10 8 8 12 4 4 4 8 8 13 8 8 9 5 5 6 7 7 7 10 10 20 4 4 4 9 9 14 7 7 12 5 5 11 1 1 1 6 6 25 2 2 3 11 11 17 12 12 18 15 15 18 16 16 17 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 31 32 10 23 23 12 24 24 8 13 19 13 19 19 9 11 11 6 7 7 10 20 21 20 21 21 9 14 22 14 22 22 12 15 15 11 16 16 6 25 26 25 26 26 3 10 10 17 27 27 18 28 28 18 29 29 17 30 30 110.0962 109.5151 112.9146 113.4565 110.8492 108.857 123.2534 125.539 109.6433 110.9456 105.7453 114.8498 109.0811 106.1106 123.2044 107.0952 129.6566 126.4023 109.6047 123.9096 109.3984 111.9808 110.1138 108.7316 109.8921 106.675 115.0346 108.5168 107.9132 108.564 107.8081 108.8686 106.9565 134.0088 119.0347 107.465 130.3375 122.1972 114.9234 111.5414 103.4633 108.001 110.2954 108.42 122.6512 111.446 125.8385 118.9292 120.6526 120.4181 117.5378 121.5893 120.8723 121.099 119.7672 119.1338 121.1976 119.4426 119.3595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 31 31 31 32 32 10 10 10 23 23 23 6 6 6 23 23 23 12 12 24 24 8 8 24 24 4 4 13 13 19 19 4 4 4 8 8 8 19 19 19 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 7 20 20 20 21 21 21 4 4 9 9 22 22 7 7 15 15 7 7 12 12 5 5 11 11 11 11 27 27 12 12 28 28 15 15 29 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 13 13 13 14 14 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 25 26 3 10 8 13 19 8 13 19 9 14 22 9 14 22 6 7 6 7 11 16 11 16 5 7 5 7 5 7 1 25 26 1 25 26 1 25 26 5 6 5 6 10 20 21 10 20 21 12 15 12 15 4 14 22 4 14 22 4 14 22 2 3 2 3 2 3 5 16 5 16 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -55.6633 67.6892 -175.9636 -0.7247 176.5156 -49.2378 -177.1466 68.2314 77.9644 -49.9443 -164.5663 60.1808 -178.0174 -60.1976 -68.386 53.4158 171.2357 -178.3008 -1.5332 18.2747 -164.9577 1.3787 -178.4083 164.3303 -15.4566 -160.9237 22.7459 -35.2192 148.4504 83.7136 -92.6168 97.8699 -27.3495 -145.6701 -27.156 -152.3754 89.3041 -147.7368 87.0438 -31.2767 178.8442 -4.2906 1.0439 177.9092 10.5092 131.1252 -110.3621 -172.2222 -51.6061 66.9065 -0.186 179.7022 -177.7952 2.093 -37.6863 -159.4625 82.7498 -160.2626 77.9612 -39.8265 83.3196 -38.4566 -156.2443 151.6708 -31.1956 -82.6502 94.4834 34.4608 -148.4056 -0.7299 179.0782 179.3621 -0.8298 -179.2947 0.5572 0.583 -179.5651 -179.7346 -0.0025 0.5056 -179.7623 -0.057 179.9362 -179.9093 0.0839 0.0439 179.8264 -179.6902 0.0923 -0.2694 179.948 179.7374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:17,18,15,16,9,13,11,7,12,10,6,8,14,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,13.3,18.1/rA:32OOO1NNCC3C3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s15;s16s17;s6;s9;s9;s10;s4;s5;s13;s13;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.151702 0.000000 4.851294 2.279542 0.000000 2.810210 3.592321 2.646812 0.000000 3.411978 6.290106 6.197809 3.750502 0.000000 2.388182 4.794576 4.128312 1.483448 2.555674 0.000000 3.801792 4.294359 4.629863 2.833761 2.224309 2.553387 0.000000 2.892231 5.000548 4.842291 2.440754 1.366235 1.495618 1.379113 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13227 0.85954 0.94363 0.89299 1.12596 1.33119 1.01358 0.34521 0.51630 0.25412 1.13228 0.85944 0.95108 0.86950 1.17678 1.05256 1.25120 0.38088 0.24303 0.48135 1.13249 0.85919 0.97628 0.83727 1.11452 1.25103 1.03161 0.27894 0.40330 0.31982 1.15939 0.83084 0.83843 0.78249 1.12707 0.92682 0.98870 0.37518 0.12999 0.11400 1.15905 0.83112 0.82385 0.72650 0.98834 1.01473 1.15371 0.11854 0.19500 0.43615 1.17427 0.81398 0.72936 0.57562 0.83260 0.87013 0.93314 0.06482 0.02060 0.20986 1.17417 0.81384 0.73752 0.39181 0.90562 0.89861 0.85814 -0.13148 0.01147 0.21439 1.17426 0.81385 0.75371 0.31560 0.84549 0.92169 0.84554 -0.05295 0.00237 0.16967 1.17419 0.81411 0.72229 0.64549 0.86064 0.92345 0.92193 0.09176 0.20139 0.18256 1.17426 0.81404 0.73347 0.57941 0.88378 0.81001 0.94213 0.05792 0.01770 0.22449 1.17422 0.81377 0.75115 0.41357 0.92203 0.91979 0.82779 -0.10092 -0.09264 0.19625 1.17425 0.81386 0.76093 0.26554 0.92589 0.86731 0.83974 -0.07558 0.04939 0.18498 1.17432 0.81416 0.74304 0.61261 0.97842 0.91786 0.72586 0.28049 0.12537 0.04961 1.17456 0.81382 0.80788 0.20022 0.89304 0.80984 0.76973 0.14849 0.09605 0.16368 1.17434 0.81401 0.74876 0.54663 0.92517 0.92366 0.78205 0.09578 0.17623 0.24647 1.17429 0.81412 0.74517 0.52388 0.91300 0.93023 0.80637 0.06566 0.16120 0.25167 1.17435 0.81413 0.75196 0.51058 0.92178 0.92220 0.78869 0.02909 0.09982 0.24608 1.17436 0.81414 0.75349 0.51348 0.94023 0.90505 0.78457 0.13155 -0.02230 0.23059 0.51909 0.24336 0.51368 0.24117 0.51664 0.25213 0.51484 0.19544 0.51107 0.25121 0.49829 0.20324 0.51882 0.24421 0.52235 0.27922 0.52109 0.24403 0.52062 0.24594 0.52057 0.25424 0.52031 0.25364 0.49826 0.14760 0.47763 0.13852 -0.2755 0.3866 -1.5676 1.6379 -107.2651 -89.7375 -106.5751 8.7899 -1.0031 -8.1588 -6.0725 11.4551 -5.3825 8.7899 -1.0031 -8.1588 63.8807 -14.1946 -3.1104 -25.5292 -29.4388 -4.5019 -17.3630 0.1926 -10.0285 -13.2083 -4375.0082 -1596.0767 -280.2405 219.7885 62.5239 108.4975 -88.5399 -12.2402 10.4410 -758.8866 -818.4192 -352.9214 -5.1595 -30.5654 -3.8498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:17,18,15,16,9,13,11,7,12,10,6,8,14,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,13.3,18.1/rA:32OOO1NNCC3C3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s15;s16s17;s6;s9;s9;s10;s4;s5;s13;s13;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967736 0.000000 5.744672 2.324366 0.000000 3.399318 3.623594 2.823618 0.000000 2.961107 6.546961 6.205623 3.791250 0.000000 2.550862 4.828003 4.296035 1.490776 2.607267 0.000000 4.063302 4.558457 4.513779 2.852094 2.287602 2.571207 0.000000 2.883100 5.187124 4.853034 2.458326 1.403637 1.516800 1.395781 0.000000 4.913168 3.140108 3.331592 2.581569 3.733393 3.070139 1.509609 2.556349 0.000000 4.661050 2.412194 2.469756 1.479620 4.220409 2.475756 2.521900 2.827633 1.580061 0.000000 4.716539 5.783113 5.816488 4.262503 2.294137 3.756947 1.450427 2.289579 2.679060 3.940533 0.000000 4.145335 6.871892 6.711119 4.681887 1.402035 3.753608 2.325409 2.282106 3.807699 4.756484 1.443197 0.000000 1.470915 6.105916 5.144903 2.509078 3.111332 1.554434 3.848528 2.588167 4.479050 3.846394 4.816105 4.444693 0.000000 5.705616 1.397802 1.250240 2.434940 5.647022 3.792867 3.811672 4.256949 2.517338 1.520190 5.149937 6.106971 4.940142 0.000000 6.046207 6.326673 6.558735 5.460053 3.629025 5.127257 2.642412 3.695345 3.403600 4.891111 1.420063 2.467535 6.219321 5.892605 0.000000 5.109189 8.201439 8.061712 6.079629 2.553336 5.094793 3.676975 3.667114 5.108322 6.151712 2.499116 1.411406 5.606580 7.477563 2.884894 0.000000 6.728719 7.731870 7.919070 6.679157 4.183197 6.157994 3.853422 4.654067 4.787696 6.235573 2.436614 2.802191 7.081075 7.285241 1.408874 2.471681 0.000000 6.331922 8.558588 8.577032 6.938331 3.769216 6.144385 4.251802 4.642607 5.485717 6.764850 2.832708 2.413002 6.822837 7.971682 2.469030 1.410544 1.426529 0.000000 3.390215 4.883677 4.783965 2.087501 3.079223 1.111673 3.102654 2.153821 3.513990 2.744198 4.241724 4.214217 2.147349 4.085857 5.576352 5.509448 6.591324 6.563646 0.000000 5.929726 3.007562 3.893581 3.478953 4.398874 3.919649 2.180530 3.349739 1.106803 2.201096 2.999419 4.267883 5.413486 2.898129 3.378680 5.457632 4.765907 5.638955 4.126627 0.000000 5.164663 3.331147 3.059836 3.039454 4.301698 3.740369 2.159688 3.217328 1.110232 2.218775 3.058803 4.248130 4.958127 2.602449 3.544263 5.458542 4.904773 5.706926 4.381792 1.778433 0.000000 5.176642 2.499695 3.276711 2.101591 4.448170 2.704814 2.934339 3.136435 2.187737 1.105200 4.271028 5.017531 4.150114 2.149218 5.213077 6.386875 6.520961 7.018495 2.506626 2.383402 3.078773 0.000000 3.211581 3.963891 2.542000 1.031540 4.089158 2.123849 3.172435 2.861234 2.879107 2.083216 4.485585 4.910626 2.696668 2.603371 5.621341 6.261024 6.815552 7.085083 2.974170 3.898328 2.959980 2.969957 0.000000 2.525669 7.311395 6.793519 4.232591 1.019402 2.904496 3.245006 2.139765 4.631263 4.924178 3.267427 2.160182 2.884777 6.329898 4.548911 2.929607 4.939167 4.289794 3.351372 5.359470 5.159406 5.145266 4.469911 0.000000 2.142638 5.992570 4.815026 2.519391 4.174279 2.170519 4.572261 3.464447 4.901301 3.978486 5.687934 5.466589 1.108857 4.791302 7.061140 6.666842 8.012880 7.843499 2.645986 5.850039 5.291824 4.319645 2.571054 3.986512 0.000000 2.032827 6.859645 6.114958 3.388440 3.284433 2.195120 4.454923 3.090886 5.233505 4.612680 5.279119 4.685839 1.101863 5.799942 6.697996 5.717202 7.441599 7.025146 2.315710 6.067783 5.840733 4.698883 3.742453 2.834148 1.793265 0.000000 6.709461 5.846486 6.259982 5.621454 4.486141 5.559251 2.988295 4.264469 3.243283 4.808503 2.192062 3.469830 6.777998 5.583620 1.096096 3.980935 2.179470 3.462409 5.989600 2.978511 3.233751 5.147245 5.763450 5.452598 7.513388 7.348463 0.000000 5.154215 9.057326 8.819445 6.641572 2.896070 5.500387 4.516432 4.215835 6.000754 6.895801 3.497005 2.193847 5.754777 8.270144 3.980625 1.095747 3.467303 2.185514 5.873146 6.415299 6.383347 7.097965 6.821001 2.895133 6.844083 5.700437 5.076643 0.000000 7.783865 8.326366 8.616567 7.613429 5.278043 7.186116 4.789141 5.696874 5.540144 7.053592 3.432564 3.897709 8.148076 7.989981 2.172223 3.452705 1.095767 2.181221 7.608400 5.381877 5.559526 7.335790 7.725136 6.029925 9.057594 8.530586 2.507865 4.357900 0.000000 7.175931 9.637585 9.654994 8.007463 4.699397 7.164287 5.345817 5.679262 6.575213 7.859966 3.928284 3.410911 7.751235 9.063692 3.451936 2.170231 2.183695 1.095782 7.565076 6.697493 6.767257 8.098619 8.137071 5.084962 8.792588 7.886739 4.354402 2.511472 2.497253 0.000000 0.990044 6.599465 5.181463 3.198978 3.195793 2.730368 3.833850 2.916231 4.533937 4.389271 4.515893 4.169817 2.035809 5.279424 5.757102 5.176907 6.508117 6.261092 3.750786 5.607554 4.587537 5.090434 2.744705 3.005023 2.474009 2.876726 6.327594 5.368804 7.515295 7.136906 0.000000 7.672678 0.996124 2.407818 4.359322 7.436148 5.669383 5.417740 6.068424 3.955733 3.280727 6.613961 7.741294 6.854503 1.968852 7.077593 9.060153 8.483003 9.369049 5.780126 3.832137 3.932670 3.468113 4.542079 8.187585 6.636471 7.657395 6.515363 9.933376 9.019700 10.441338 7.234360 0.000000 0.6359566 0.2810046 0.2066602 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 8387 LenP2D= 27773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.39D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.536784075733 -837.538534536502 -0.001750460769 -837.786142383922 -0.247607847421 -837.619556299692 0.166586084230 -837.862673342892 -0.243117043200 -837.878431788246 -0.015758445355 -837.879783685690 -0.001351897444 -837.879952693192 -0.000169007502 -837.879963109118 -0.000010415925 -837.879942434078 0.000020675039 -837.879942210816 0.000000223262 -837.879942803060 -0.000000592244 -837.879942909786 -0.000000106726 -837.879942952496 -0.000000042710 -837.879942955681 -0.000000003185 -837.879942955766 -0.000000000085 -837.879942955809 -0.000000000043 -837.879942955822 -0.000000000013 -837.879942956 18 8.352138768966e+02 -4.591365209880e+03 1.601171705307e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08385411e-01 1.52108942e-01 -6.16748629e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016269211 0.007501570 0.031362465 0.006799781 -0.028546932 -0.011503971 -0.033102237 0.012388848 0.025408266 0.003984521 0.006088493 -0.015815334 0.014343663 0.027197934 -0.007602152 -0.004365264 -0.001236437 -0.003833242 -0.019545208 -0.002985202 -0.000041509 -0.011634426 -0.005499729 -0.002671808 0.008011816 -0.010749541 -0.003629792 0.001932660 0.009115960 0.006658389 -0.001157997 -0.025228300 0.007220014 0.021530398 0.016897124 -0.004262742 -0.003247574 0.004172394 -0.018896849 0.014375274 0.005523803 -0.012747323 -0.001608514 -0.006991202 0.001737975 0.002013470 0.005324332 -0.001656727 -0.008600271 -0.018541256 0.004703182 0.014433961 0.014946308 -0.003598628 -0.003629769 0.002046144 -0.008752402 -0.001724368 -0.007097526 -0.000867993 -0.005252073 -0.003417767 0.007175626 0.003986642 -0.000838364 -0.005171742 -0.002763128 -0.000103867 0.009130195 0.001628330 0.005973736 -0.000053469 -0.007106204 0.000931963 -0.009618476 0.005877283 0.002616847 -0.000741610 -0.003385218 -0.005638149 0.001479847 0.003863496 0.006427816 -0.001446295 0.003343744 -0.004965839 0.001499749 0.006017110 0.000710899 0.000071808 -0.011586583 -0.001080910 0.012169523 -0.009702524 -0.004943146 0.004295025 0.033102237 0.010623661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -837.901151239821 -837.901178977952 -0.000027738131 -837.901177459076 0.000001518877 -837.901179489177 -0.000002030101 -837.901179553800 -0.000000064623 -837.901179575081 -0.000000021281 -837.901179576306 -0.000000001225 -837.901179576610 -0.000000000305 -837.901179576606 0.000000000004 -837.901179576602 0.000000000004 -837.901179577 10 8.339285736989e+02 -4.538879124256e+03 1.575624968003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822418 -18.777953 -18.775686 -14.037464 -13.999526 -10.046936 -9.959955 -9.958663 -9.955276 -9.936225 -9.934966 -9.914769 -9.903048 -9.902051 -9.901271 -9.898863 -9.898118 -9.894643 -1.028107 -0.948358 -0.942580 -0.896156 -0.851088 -0.760608 -0.731050 -0.718208 -0.673926 -0.663139 -0.646158 -0.617835 -0.586099 -0.552451 -0.549187 -0.524505 -0.509789 -0.485767 -0.474903 -0.456899 -0.442353 -0.435709 -0.422107 -0.417492 -0.410511 -0.400374 -0.396506 -0.383994 -0.382235 -0.372859 -0.360143 -0.358052 -0.348313 -0.339615 -0.336206 -0.330360 -0.309118 -0.295808 -0.292141 -0.287313 -0.286031 -0.245279 -0.242168 -0.235648 -0.197291 -0.190887 -0.175751 -0.060683 -0.042876 -0.010391 0.011582 0.022877 0.027016 0.063197 0.084854 0.090000 0.097817 0.102334 0.104560 0.112685 0.119085 0.122752 0.127181 0.134753 0.141794 0.146011 0.155119 0.157822 0.168041 0.179344 0.190779 0.197149 0.203357 0.211431 0.213606 0.222635 0.231908 0.235784 0.254834 0.260173 0.274417 0.279354 0.283681 0.290278 0.296159 0.298698 0.307596 0.312813 0.328076 0.333555 0.338093 0.344392 0.355114 0.363108 0.365512 0.373101 0.376918 0.383479 0.389241 0.396900 0.399836 0.410131 0.419574 0.424010 0.435934 0.443970 0.450487 0.459643 0.465709 0.478279 0.491607 0.499379 0.510206 0.523802 0.539893 0.543377 0.559667 0.585337 0.589337 0.594898 0.601284 0.622891 0.630666 0.638128 0.649817 0.667892 0.673047 0.685242 0.704839 0.725094 0.758214 0.777275 0.785839 0.796698 0.810439 0.817052 0.841115 0.852583 0.875633 0.883024 0.903256 0.912563 0.927488 0.932590 0.953419 0.968042 0.983099 0.995050 1.021656 1.039087 1.045560 1.052896 1.068190 1.096725 1.121779 1.132724 1.147694 1.158235 1.173343 1.193582 1.201204 1.237941 1.255103 1.304915 1.363407 1.453597 1.467040 1.519280 1.580400 1.607361 1.672393 1.711225 22.311215 22.426993 22.502318 22.540944 22.575741 22.585601 22.604486 22.629269 22.671432 22.685898 22.703491 22.769436 22.821096 31.516637 31.533213 41.449958 41.470084 41.519576 29.115959 29.117194 29.118805 22.044862 22.048017 15.956327 15.959122 15.957737 15.957865 15.953879 15.953903 15.956569 15.955227 15.952781 15.952989 15.955126 15.956655 15.956373 2.511207 2.844737 2.518442 1.815549 1.755718 1.551484 1.545936 1.683739 1.645371 1.668328 1.669200 1.647501 1.538568 1.771127 1.572158 1.552566 1.360075 1.332819 1.624707 1.439364 1.364842 1.599753 1.777849 1.654536 1.541862 1.354791 1.323324 1.331051 1.446833 1.409495 1.601612 1.781504 1.300110 1.508042 1.564944 1.631141 1.512474 1.640338 1.759429 1.412729 2.264534 2.385663 1.431448 1.968311 1.333035 1.733797 1.412849 2.360162 1.456286 1.558081 1.431035 1.526969 1.558075 1.458847 1.519198 1.526282 1.436846 1.494318 1.487258 1.338022 1.518591 1.650703 1.539588 1.270861 1.394216 1.328683 1.264932 1.962812 1.527037 1.742569 1.669147 1.763440 1.908260 1.312618 1.344130 1.294972 1.687910 1.777457 1.448513 1.820175 1.389577 1.305819 1.644432 1.716574 1.978501 1.785511 1.567826 1.786797 1.670295 1.496812 1.773472 1.842335 2.092485 1.731561 1.926613 1.862228 1.550851 1.732010 1.872691 1.797451 1.996124 1.793953 1.989059 1.978520 2.231011 2.050054 2.232324 2.231062 1.852665 2.251702 2.395484 1.965592 2.266237 1.965137 1.854368 2.175641 2.255966 2.425401 2.292492 2.398139 2.305032 2.885675 1.791608 2.513828 2.494457 2.431344 2.101459 2.287387 2.744546 3.010079 2.825356 2.623926 2.913231 2.572219 2.300710 2.621314 2.732444 2.967000 2.857703 2.742232 2.750996 2.897477 2.884818 2.830097 2.915987 2.947090 2.960336 2.951893 2.940270 2.724613 2.806329 2.744220 2.809469 2.795360 2.822344 2.721454 2.713392 2.748635 2.944704 2.716629 2.682189 3.076360 2.975504 2.845302 3.159327 3.173810 3.155192 3.756890 3.724278 4.676402 4.696348 5.050081 57.410372 57.404695 57.410660 57.403575 57.407541 57.401544 57.401876 57.397492 57.395592 57.393556 57.398018 57.389491 57.387446 80.072502 80.072167 105.853882 105.851335 105.842217 8.339285736989D+02 PT6729.500S 2017-06-30T20:40:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.414776 -0.398086 -0.204456 -0.272908 -0.446975 -0.224383 0.125909 0.210780 -0.537803 -0.237205 0.174995 0.193704 -0.421741 0.122695 -0.433097 -0.385595 -0.258681 -0.225173 0.237547 0.245148 0.231228 0.289723 0.237726 0.298474 0.236977 0.198431 0.234884 0.233439 0.225187 0.226048 0.354138 0.383849 0.00000 -10.04694 -9.95996 -9.95866 -9.95528 -9.93622 -9.93497 -9.91477 -9.90305 -9.90205 -9.90127 -9.89886 -9.89812 -9.89464 -1.02811 -0.94836 -0.94258 -0.89616 -0.85109 -0.76061 -0.73105 -0.71821 -0.67393 -0.66314 -0.64616 -0.61784 -0.58610 -0.55245 -0.54919 -0.52450 -0.50979 -0.48577 -0.47490 -0.45690 -0.44235 -0.43571 -0.42211 -0.41749 -0.41051 -0.40037 -0.39651 -0.38399 -0.38224 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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85950 0.94617 0.90513 1.21956 1.21581 1.00276 0.46570 0.45165 0.24044 1.13238 0.85935 0.95544 0.88898 1.15359 1.08239 1.20729 0.38293 0.31148 0.43929 1.13255 0.85915 0.97819 0.85037 1.12826 1.20102 1.04459 0.35574 0.42196 0.25759 1.15938 0.83091 0.83482 0.77823 1.12413 0.91763 0.99726 0.39081 0.14086 0.13488 1.15913 0.83110 0.82270 0.75421 0.96696 1.00066 1.15270 0.12952 0.18664 0.45459 1.17432 0.81400 0.72652 0.60354 0.82671 0.85855 0.92144 0.07771 0.02605 0.21003 1.17425 0.81390 0.73684 0.42603 0.89215 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0.23216 0.48709 0.17928 0.51077 0.25605 0.51747 0.25773 0.51628 0.25196 0.51506 0.25143 0.51635 0.26416 0.51612 0.26302 0.48724 0.16462 0.47212 0.14588 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.439066 -0.413120 -0.229424 -0.308909 -0.458219 -0.238877 0.137194 0.140801 -0.531997 -0.189092 0.164459 0.193150 -0.393034 0.141020 -0.415977 -0.365416 -0.254114 -0.222346 0.244078 0.238898 0.230939 0.273784 0.267899 0.333631 0.233185 0.224794 0.231759 0.233511 0.219487 0.220860 0.348137 0.382003 0.00000 -1.01585056e-01 -9.85727540e-02 -3.12523397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2582 -0.2505 -0.7944 0.8720 -105.6944 -96.6897 -107.8579 7.0481 3.7397 -4.3592 -2.2804 6.7243 -4.4439 7.0481 3.7397 -4.3592 38.3463 -57.1747 -2.8046 -19.8280 -29.5277 -14.5441 -4.9287 13.3783 -10.4732 -8.0247 -4192.3768 -1942.7914 -284.2118 164.0372 77.3627 47.5682 -91.2013 -45.6236 40.1026 -819.6219 -899.5453 -370.6823 2.8193 -23.0206 -49.1041 0 -837.9011796 5.117E-9 3.464E-5 -1.6954513,4.9993526,-3.3039013,5.2401264,2.7804012,-3.240922 C01 [X(C13H14N2O3)] -0.1015851 -0.0985728 -0.3125234 @ 0.000030556 0.000025448 0.000052167 -0.000014276 -0.000093474 -0.000078965 0.000035826 -0.000040676 -0.000085455 -0.000064961 0.000045305 0.000005420 0.000007237 -0.000022901 -0.000014906 0.000030419 0.000042076 -0.000024762 0.000017553 -0.000027628 -0.000002291 0.000036679 0.000004637 -0.000005327 -0.000026509 0.000019906 -0.000012404 0.000015948 -0.000096832 -0.000031499 -0.000000031 -0.000004667 0.000012939 -0.000006097 0.000011511 0.000000856 -0.000031869 -0.000034890 -0.000045654 -0.000012643 0.000162064 0.000157444 -0.000006285 0.000004351 -0.000006009 -0.000003722 -0.000005044 -0.000007333 0.000003783 0.000002403 -0.000006537 -0.000001696 -0.000012287 0.000000537 0.000002944 -0.000011339 0.000014236 -0.000007840 0.000002913 -0.000000199 -0.000005361 0.000000784 0.000001459 -0.000002471 0.000018543 0.000008240 0.000021079 0.000010323 0.000027281 -0.000014828 0.000001849 0.000027907 0.000009941 0.000008803 0.000012022 -0.000000869 0.000013395 0.000018899 0.000000403 -0.000003362 -0.000007806 -0.000000234 -0.000005631 0.000001390 -0.000003800 -0.000005444 -0.000005099 -0.000001787 -0.000006333 -0.000001113 -0.000001122 -0.000007599 -0.000006516 -0.000005967 0.000003796 0.000001082 232.15069999999992 AuxInfo=1/0/N:17,18,15,16,9,13,11,7,12,10,6,8,14,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,13.3,18.1/rA:32OOO1NNCC3C3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s15;s16s17;s6;s9;s9;s10;s4;s5;s13;s13;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000126743 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:17,18,15,16,9,13,11,7,12,10,6,8,14,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,13.3,18.1/rA:32OOO1NNCC3C3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s15;s16s17;s6;s9;s9;s10;s4;s5;s13;s13;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31761.inp" -scrdir="/scratch/" chk=000126743-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 000126743 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000282 0.000063 0.080034 0.013040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.257627e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1291.4243978721 208 488 208 65 65 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:17,18,15,16,9,13,11,7,12,10,6,8,14,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,13.3,18.1/rA:32OOO1NNCC3C3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s15;s16s17;s6;s9;s9;s10;s4;s5;s13;s13;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.967735 0.000000 5.744671 2.324366 0.000000 3.399317 3.623594 2.823618 0.000000 2.961107 6.546962 6.205623 3.791250 0.000000 2.550861 4.828003 4.296036 1.490776 2.607267 0.000000 4.063302 4.558457 4.513779 2.852094 2.287602 2.571207 0.000000 2.883099 5.187124 4.853033 2.458325 1.403638 1.516799 1.395782 0.000000 4.913168 3.140108 3.331592 2.581569 3.733393 3.070139 1.509609 2.556349 0.000000 4.661049 2.412194 2.469756 1.479619 4.220409 2.475756 2.521899 2.827632 1.580061 0.000000 4.716539 5.783112 5.816487 4.262502 2.294137 3.756946 1.450427 2.289580 2.679060 3.940533 0.000000 4.145336 6.871892 6.711119 4.681886 1.402035 3.753608 2.325409 2.282106 3.807699 4.756484 1.443196 0.000000 1.470914 6.105916 5.144904 2.509078 3.111332 1.554434 3.848528 2.588166 4.479049 3.846394 4.816105 4.444693 0.000000 5.705616 1.397802 1.250239 2.434941 5.647023 3.792868 3.811671 4.256949 2.517338 1.520191 5.149938 6.106971 4.940142 0.000000 6.046207 6.326672 6.558734 5.460052 3.629025 5.127256 2.642412 3.695345 3.403600 4.891111 1.420063 2.467535 6.219321 5.892605 0.000000 5.109190 8.201439 8.061713 6.079629 2.553337 5.094793 3.676976 3.667115 5.108322 6.151712 2.499117 1.411406 5.606580 7.477564 2.884895 0.000000 6.728719 7.731869 7.919069 6.679157 4.183197 6.157994 3.853422 4.654067 4.787695 6.235573 2.436614 2.802191 7.081075 7.285241 1.408874 2.471682 0.000000 6.331922 8.558588 8.577033 6.938331 3.769216 6.144385 4.251802 4.642608 5.485717 6.764850 2.832708 2.413002 6.822837 7.971682 2.469031 1.410544 1.426530 0.000000 3.390214 4.883678 4.783965 2.087501 3.079223 1.111672 3.102654 2.153821 3.513990 2.744198 4.241724 4.214217 2.147348 4.085858 5.576352 5.509448 6.591324 6.563647 0.000000 5.929726 3.007562 3.893581 3.478953 4.398875 3.919649 2.180530 3.349740 1.106804 2.201096 2.999419 4.267883 5.413486 2.898129 3.378679 5.457633 4.765907 5.638956 4.126628 0.000000 5.164663 3.331146 3.059835 3.039454 4.301698 3.740369 2.159688 3.217329 1.110232 2.218775 3.058803 4.248130 4.958127 2.602449 3.544262 5.458543 4.904772 5.706926 4.381792 1.778432 0.000000 5.176642 2.499695 3.276712 2.101592 4.448171 2.704815 2.934338 3.136435 2.187737 1.105200 4.271028 5.017530 4.150115 2.149219 5.213076 6.386876 6.520961 7.018496 2.506626 2.383402 3.078772 0.000000 3.211580 3.963891 2.542000 1.031540 4.089158 2.123849 3.172435 2.861233 2.879107 2.083216 4.485585 4.910625 2.696668 2.603372 5.621341 6.261024 6.815551 7.085083 2.974170 3.898328 2.959980 2.969958 0.000000 2.525669 7.311395 6.793519 4.232591 1.019401 2.904496 3.245006 2.139765 4.631263 4.924178 3.267426 2.160182 2.884777 6.329898 4.548911 2.929607 4.939166 4.289794 3.351371 5.359470 5.159406 5.145267 4.469911 0.000000 2.142637 5.992571 4.815026 2.519391 4.174279 2.170520 4.572261 3.464447 4.901301 3.978486 5.687934 5.466588 1.108857 4.791303 7.061140 6.666842 8.012880 7.843499 2.645985 5.850039 5.291825 4.319646 2.571054 3.986512 0.000000 2.032827 6.859644 6.114958 3.388440 3.284433 2.195120 4.454922 3.090885 5.233505 4.612679 5.279118 4.685839 1.101862 5.799942 6.697996 5.717202 7.441599 7.025147 2.315709 6.067783 5.840732 4.698883 3.742453 2.834149 1.793265 0.000000 6.709461 5.846486 6.259982 5.621454 4.486141 5.559250 2.988295 4.264470 3.243282 4.808503 2.192062 3.469830 6.777998 5.583620 1.096096 3.980935 2.179470 3.462409 5.989600 2.978511 3.233751 5.147245 5.763450 5.452597 7.513388 7.348463 0.000000 5.154215 9.057325 8.819445 6.641572 2.896070 5.500387 4.516432 4.215835 6.000754 6.895800 3.497004 2.193848 5.754776 8.270144 3.980625 1.095746 3.467303 2.185514 5.873145 6.415299 6.383347 7.097964 6.821001 2.895133 6.844082 5.700437 5.076643 0.000000 7.783865 8.326366 8.616566 7.613428 5.278042 7.186115 4.789141 5.696874 5.540144 7.053592 3.432563 3.897708 8.148075 7.989981 2.172223 3.452705 1.095766 2.181221 7.608400 5.381877 5.559525 7.335789 7.725135 6.029924 9.057593 8.530585 2.507865 4.357899 0.000000 7.175931 9.637586 9.654994 8.007463 4.699397 7.164287 5.345817 5.679262 6.575213 7.859966 3.928284 3.410911 7.751235 9.063693 3.451937 2.170231 2.183696 1.095782 7.565077 6.697494 6.767257 8.098619 8.137071 5.084962 8.792588 7.886739 4.354402 2.511472 2.497253 0.000000 0.990044 6.599464 5.181463 3.198977 3.195793 2.730368 3.833850 2.916230 4.533936 4.389270 4.515892 4.169817 2.035809 5.279423 5.757102 5.176907 6.508117 6.261092 3.750785 5.607554 4.587536 5.090433 2.744704 3.005023 2.474008 2.876725 6.327594 5.368804 7.515294 7.136906 0.000000 7.672677 0.996124 2.407818 4.359322 7.436149 5.669383 5.417740 6.068424 3.955733 3.280728 6.613961 7.741294 6.854503 1.968852 7.077593 9.060154 8.483003 9.369050 5.780126 3.832137 3.932670 3.468113 4.542080 8.187585 6.636472 7.657394 6.515363 9.933376 9.019700 10.441339 7.234360 0.000000 C13H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:17,18,15,16,9,13,11,7,12,10,6,8,14,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,12.3,13.3,18.1/rA:32OOO1NNCC3C3CCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4;;s5s6s7;s7;s4s9;s7;s5s11;s1s6;s2s3s10;s11;s12;s15;s16s17;s6;s9;s9;s10;s4;s5;s13;s13;s15;s16;s17;s18;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6359566 0.2810046 0.2066602 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= 9316 NPrTT= 48006 LenC2= 8387 LenP2D= 27773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.39D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -837.581015940585 -837.547146591142 0.033869349442 -837.797907709843 -0.250761118700 -837.600573338382 0.197334371461 -837.871669058773 -0.271095720391 -837.898903470350 -0.027234411577 -837.900998996609 -0.002095526258 -837.901160059847 -0.000161063238 -837.901177664050 -0.000017604203 -837.901179878205 -0.000002214155 -837.901146227612 0.000033650593 -837.901146349945 -0.000000122332 -837.901146433499 -0.000000083554 -837.901146538402 -0.000000104903 -837.901146545366 -0.000000006964 -837.901146546152 -0.000000000786 -837.901146546232 -0.000000000080 -837.901146546211 0.000000000021 -837.901146546260 -0.000000000049 -837.901146546 19 8.339286805845e+02 -4.538879085321e+03 1.575624860318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811803. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.39D-15 1.01D-09 XBig12= 3.73D+02 1.17D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.39D-15 1.01D-09 XBig12= 1.20D+02 3.32D+00. 96 vectors produced by pass 2 Test12= 9.39D-15 1.01D-09 XBig12= 6.01D-01 7.95D-02. 96 vectors produced by pass 3 Test12= 9.39D-15 1.01D-09 XBig12= 2.03D-04 1.34D-03. 71 vectors produced by pass 4 Test12= 9.39D-15 1.01D-09 XBig12= 4.07D-08 2.04D-05. 7 vectors produced by pass 5 Test12= 9.39D-15 1.01D-09 XBig12= 6.04D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 1.01D-09 XBig12= 1.62D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.361 -10.098 171.587 4.353 -8.802 97.156 361.476 -24.934 345.054 7.809 -21.324 183.760 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.100S 2017-06-30T20:49:38.000+02:00 -18.82242 -18.77795 -18.77569 -14.03747 -13.99952 -10.04693 -9.95995 -9.95866 -9.95527 -9.93622 -9.93497 -9.91477 -9.90305 -9.90206 -9.90128 -9.89886 -9.89812 -9.89464 -1.02811 -0.94836 -0.94258 -0.89616 -0.85109 -0.76060 -0.73105 -0.71821 -0.67393 -0.66314 -0.64616 -0.61784 -0.58610 -0.55245 -0.54919 -0.52450 -0.50979 -0.48576 -0.47490 -0.45690 -0.44235 -0.43571 -0.42211 -0.41749 -0.41051 -0.40037 -0.39651 -0.38400 -0.38224 -0.37286 -0.36014 -0.35805 -0.34831 -0.33962 -0.33621 -0.33036 -0.30912 -0.29581 -0.29214 -0.28731 -0.28603 -0.24528 -0.24217 -0.23565 -0.19730 -0.19089 -0.17575 -0.06068 -0.04288 -0.01040 0.01158 0.02287 0.02701 0.06320 0.08485 0.09000 0.09781 0.10233 0.10456 0.11268 0.11908 0.12275 0.12717 0.13475 0.14179 0.14601 0.15512 0.15782 0.16803 0.17935 0.19078 0.19715 0.20336 0.21142 0.21359 0.22262 0.23191 0.23578 0.25482 0.26017 0.27442 0.27932 0.28367 0.29027 0.29616 0.29869 0.30760 0.31285 0.32808 0.33353 0.33810 0.34439 0.35511 0.36311 0.36550 0.37312 0.37692 0.38346 0.38925 0.39692 0.39984 0.41013 0.41956 0.42402 0.43594 0.44396 0.45050 0.45965 0.46571 0.47829 0.49160 0.49938 0.51020 0.52380 0.53991 0.54337 0.55968 0.58535 0.58937 0.59489 0.60131 0.62290 0.63067 0.63814 0.64982 0.66789 0.67306 0.68524 0.70484 0.72511 0.75821 0.77728 0.78584 0.79670 0.81044 0.81705 0.84111 0.85257 0.87563 0.88303 0.90325 0.91257 0.92749 0.93258 0.95341 0.96803 0.98310 0.99505 1.02165 1.03909 1.04555 1.05288 1.06819 1.09671 1.12174 1.13271 1.14769 1.15819 1.17333 1.19358 1.20120 1.23792 1.25509 1.30489 1.36341 1.45360 1.46705 1.51928 1.58039 1.60738 1.67240 1.71125 22.31122 22.42699 22.50232 22.54095 22.57574 22.58560 22.60449 22.62927 22.67143 22.68590 22.70349 22.76944 22.82109 31.51664 31.53321 41.44996 41.47008 41.51957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.439105 -0.413140 -0.229448 -0.308860 -0.458283 -0.239209 0.137164 0.141273 -0.531944 -0.189239 0.164282 0.193222 -0.393008 0.141086 -0.415913 -0.365436 -0.254102 -0.222341 0.244139 0.238899 0.230923 0.273815 0.267881 0.333599 0.233179 0.224783 0.231768 0.233511 0.219486 0.220863 0.348135 0.382019 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 16 17 18 O O O N N C C C C C C C C C C C C C -0.090970 -0.031121 -0.229448 -0.040979 -0.124684 0.004930 0.137164 0.141273 -0.062122 0.084576 0.164282 0.193222 0.064954 0.141086 -0.184145 -0.131925 -0.034615 -0.001478 0.00000 -1.15216256e-01 -8.53963711e-02 -3.11606703e-01 2.16361463e+02 -1.00983146e+01 1.71586937e+02 4.35328507e+00 -8.80230457e+00 9.71559092e+01 -8.7319 -5.3557 -0.0007 -0.0006 -0.0004 7.2956 20.2467 35.4975 47.1694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3893 35.4318 47.1483 70.3279 97.7377 111.0199 159.2493 166.1194 218.7275 256.3804 268.8353 282.7967 303.2351 323.2768 338.7155 416.7006 433.0506 465.2206 517.5073 530.8387 533.4969 571.1163 583.0433 584.0026 606.9458 622.5642 624.7223 662.5337 710.9631 749.1799 757.1422 759.5779 768.5794 830.3812 851.0480 865.1352 870.3587 911.3009 931.1668 945.0669 970.4741 971.0436 986.4072 1010.9866 1045.3805 1054.5505 1098.2713 1113.6372 1118.2000 1147.3248 1169.0226 1181.5806 1202.6695 1222.0510 1234.7295 1241.4930 1250.5559 1274.6396 1287.9003 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