Gaussian 09 GINC-KIMIK2063 CBGUSER 000222975 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,13,17,14,15,8,11,12,6,16,10,5,7,9,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,13.3,14.3,15.1,16.1,17.1/rA:33OO1O1N1CCC3CC3C3C3C3CC3C3C2C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s1s3s5;s7;s10;s10;s1;s11;s12;s4s8;s14s15;s13;s5;s6;s6;s8;s8;s11;s12;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19995.inp" -scrdir="/scratch/" chk=000222975.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222975 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 13 13 13 14 14 15 15 17 18 18 18 9 13 7 9 16 6 7 9 19 8 20 21 10 16 22 23 11 12 14 24 15 25 18 26 27 17 28 17 29 30 31 32 33 1.3776 1.4669 1.2076 1.2047 1.156 1.5375 1.5427 1.5154 1.1272 1.5358 1.1108 1.1112 1.4912 1.4498 1.1224 1.1227 1.402 1.4029 1.3967 1.0952 1.3973 1.0918 1.5124 1.1048 1.1052 1.3996 1.0892 1.3988 1.0895 1.0901 1.0971 1.098 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 7 7 9 5 5 5 8 8 20 2 2 5 6 6 6 16 16 22 1 1 3 7 7 11 10 10 14 10 10 15 1 1 1 18 18 26 11 11 17 12 12 17 14 14 15 13 13 13 31 31 32 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 18 18 18 13 7 9 19 9 19 19 8 20 21 20 21 21 5 10 10 16 22 23 22 23 23 3 5 5 11 12 12 14 24 24 15 25 25 18 26 27 26 27 27 17 28 28 17 29 29 15 30 30 31 32 33 32 33 33 118.1273 111.2129 112.2123 107.1778 110.0074 108.6929 107.3625 113.7457 108.769 108.9503 109.8405 109.3277 105.9075 121.6041 122.754 115.6206 111.175 110.5162 110.0777 110.2037 110.2051 104.4648 122.197 107.4967 130.2862 121.0861 118.6758 120.2142 119.7279 120.1339 120.1314 119.7877 119.8776 120.3336 109.5646 108.4246 100.7284 112.853 113.5072 110.9753 120.1009 119.9054 119.9936 120.0047 119.9046 120.0893 120.1526 119.9212 119.9256 111.4788 111.839 111.4308 107.6368 107.2077 106.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 4 4 16 16 8 8 20 20 -1 -2 180.1336 estimate D2E/DX2|estimate D2E/DX2 179.8659 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 13 13 9 9 9 7 7 7 9 9 9 19 19 19 6 6 9 9 19 19 6 6 7 7 19 19 5 5 5 20 20 20 21 21 21 2 2 5 5 7 7 12 12 7 7 11 11 10 10 24 24 10 10 25 25 1 1 1 26 26 26 27 27 27 11 11 28 28 12 12 29 29 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 3 5 18 26 27 8 20 21 8 20 21 8 20 21 2 10 2 10 2 10 1 3 1 3 1 3 16 22 23 16 22 23 16 22 23 11 12 11 12 14 24 14 24 15 25 15 25 17 28 17 28 17 29 17 29 31 32 33 31 32 33 31 32 33 15 30 15 30 14 30 14 30 -4.6142 176.8595 -78.1615 45.3996 161.9596 -65.6418 57.1177 172.126 58.0635 -179.177 -64.1687 175.6843 -61.5563 53.452 53.6695 -124.6961 -71.2824 110.352 171.4295 -6.9361 159.3568 -19.0083 -76.2668 105.3681 41.846 -136.5191 174.6525 51.9413 -62.9396 52.483 -70.2283 174.8908 -63.3238 173.965 59.0841 133.4605 -44.7635 -48.1947 133.5813 -178.9819 0.0713 -0.785 178.2682 179.5406 -0.0878 1.3006 -178.3278 -0.1534 179.7471 -179.2066 0.6939 -0.8766 179.5532 178.7501 -0.8202 -171.3781 -50.8169 68.8877 67.7065 -171.7323 -52.0277 -59.6612 60.9 -179.3954 0.5758 -179.6923 -179.3246 0.4073 -0.0577 -179.7895 179.5117 -0.2201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8644 LenP2D= 28160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.26D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00166 0.00294 0.00523 0.00549 0.00758 0.00800 0.01783 0.02063 0.02088 0.02096 0.02105 0.02110 0.02117 0.02124 0.02149 0.02318 0.03245 0.03782 0.04051 0.04537 0.04851 0.05176 0.05304 0.05346 0.05576 0.05659 0.05850 0.05964 0.06264 0.06610 0.07974 0.08803 0.11635 0.12548 0.13749 0.15469 0.15656 0.15822 0.16000 0.16001 0.16007 0.16011 0.16056 0.16156 0.16272 0.18330 0.21965 0.21991 0.22040 0.22681 0.23110 0.23512 0.23695 0.24150 0.24970 0.26499 0.27069 0.27227 0.28421 0.29070 0.29543 0.30874 0.31076 0.31337 0.31764 0.32431 0.32653 0.32949 0.33145 0.33222 0.33553 0.33880 0.34040 0.34196 0.34618 0.34756 0.34824 0.34886 0.35317 0.36624 0.38311 0.39319 0.41696 0.42587 0.45185 0.45878 0.46172 0.47511 0.50604 0.81749 0.99702 1.27917 RFO step: Lambda=-3.92444491D-08. 1 2 0.00132033 0.00000067 0.00000028 0.00000001 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 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 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 2.63345 2.83713 2.39318 2.36308 2.25626 2.93893 2.93787 2.89971 2.08835 2.94136 2.09048 2.08910 2.83169 2.77977 2.08680 2.08678 2.68620 2.69027 2.66636 2.06823 2.66033 2.06910 2.89146 2.08621 2.08132 2.67312 2.06965 2.67661 2.06964 2.07053 2.08951 2.08487 2.08371 2.04050 1.96426 1.96998 1.86432 1.92475 1.88577 1.84799 2.02148 1.88560 1.88254 1.90558 1.89489 1.86799 2.08429 2.10642 2.09163 1.94127 1.92063 1.90911 1.91134 1.90594 1.87425 2.16005 1.90975 2.21314 2.14926 2.05360 2.08018 2.09843 2.10178 2.08185 2.10252 2.06443 2.11623 1.92794 1.89084 1.80415 1.94893 1.95994 1.92574 2.09738 2.09173 2.09407 2.09422 2.09422 2.09474 2.09346 2.09435 2.09537 1.91117 1.93650 1.93723 1.89001 1.88729 1.90037 3.13461 3.14214 -0.06642 3.09735 -1.47832 0.66149 2.70478 -1.14208 1.00087 3.01451 1.05042 -3.08981 -1.07618 3.07434 -1.06589 0.94774 0.93526 -2.16237 -1.28158 1.90398 2.98938 -0.10825 3.04569 -0.07288 -1.02385 2.14077 1.01205 -2.10652 3.06523 0.94392 -1.11115 0.93285 -1.18846 3.03965 -1.09795 3.06393 1.00886 2.83758 -0.28523 -0.34855 2.81183 -3.13160 -0.04151 -0.00907 3.08102 -3.14041 -0.00086 0.01920 -3.12443 -0.00775 3.12897 -3.09842 0.03829 -0.01246 3.12870 3.13124 -0.01079 -3.05940 -0.97409 1.14139 1.11833 -3.07955 -0.96406 -1.05541 1.02990 -3.13780 0.01464 -3.13201 -3.12206 0.01446 -0.00454 -3.14106 3.13749 0.00096 0.00000 -0.00001 0.00008 0.00000 0.00008 0.00002 -0.00002 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 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 -0.00001 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 0.00002 0.00002 0.00008 -0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00010 0.00000 -0.00001 -0.00006 0.00016 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00007 0.00006 0.00001 0.00000 0.00003 0.00000 0.00001 0.00004 -0.00008 0.00005 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00014 -0.00001 0.00008 0.00000 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00010 -0.00001 -0.00003 0.00002 -0.00003 -0.00005 0.00001 -0.00018 0.00023 0.00022 -0.00035 -0.00045 -0.00038 0.00006 0.00006 0.00004 -0.00010 -0.00010 -0.00012 -0.00007 -0.00008 -0.00009 0.00070 0.00069 0.00083 0.00081 0.00073 0.00072 0.00008 0.00007 -0.00011 -0.00011 0.00007 0.00006 0.00010 0.00007 0.00015 0.00013 0.00009 0.00018 0.00011 0.00008 0.00016 -0.00001 -0.00007 0.00000 -0.00006 -0.00001 0.00009 0.00005 0.00015 -0.00001 0.00001 -0.00006 -0.00005 0.00000 0.00004 -0.00011 -0.00007 0.00004 0.00007 0.00002 0.00006 -0.00020 -0.00011 -0.00020 -0.00009 0.00000 -0.00009 -0.00016 -0.00008 -0.00017 -0.00002 0.00000 -0.00007 -0.00004 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00005 0.00001 0.00005 0.00005 -0.00006 0.00003 -0.00007 -0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 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-0.00013 -0.00019 -0.00024 -0.00018 -0.00023 -0.00021 -0.00014 -0.00020 0.00013 0.00002 0.00016 0.00005 0.00005 0.00016 -0.00001 0.00011 0.00001 0.00000 0.00013 0.00001 0.00006 0.00009 -0.00012 0.00004 -0.00009 -0.00007 0.00002 -0.00001 -0.00008 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00003 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00015 -0.00016 0.00005 0.00001 -0.00010 0.00026 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 0.00006 -0.00004 -0.00005 0.00004 0.00002 0.00001 0.00008 -0.00001 0.00001 0.00004 -0.00014 0.00015 -0.00020 0.00004 -0.00005 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00009 -0.00001 0.00002 0.00001 0.00008 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00014 0.00002 -0.00008 0.00004 -0.00004 -0.00008 -0.00012 -0.00021 0.00018 0.00016 -0.00091 -0.00096 -0.00098 0.00027 0.00027 0.00021 0.00003 0.00004 -0.00003 0.00004 0.00004 -0.00002 0.00146 0.00155 0.00161 0.00170 0.00154 0.00163 0.00043 0.00041 0.00017 0.00015 0.00041 0.00039 -0.00020 -0.00028 -0.00015 -0.00017 -0.00024 -0.00012 -0.00018 -0.00026 -0.00013 -0.00065 -0.00024 -0.00075 -0.00033 0.00038 0.00046 -0.00004 0.00004 -0.00020 -0.00029 0.00020 0.00011 -0.00011 -0.00010 -0.00019 -0.00018 -0.00021 -0.00012 -0.00012 -0.00003 -0.00039 -0.00024 -0.00039 -0.00033 -0.00018 -0.00033 -0.00037 -0.00022 -0.00037 0.00010 0.00002 0.00009 0.00001 0.00006 0.00014 -0.00003 0.00006 2.63346 2.83713 2.39331 2.36308 2.25632 2.93902 2.93775 2.89975 2.08825 2.94129 2.09050 2.08909 2.83160 2.77975 2.08680 2.08676 2.68619 2.69031 2.66638 2.06825 2.66032 2.06910 2.89147 2.08622 2.08130 2.67311 2.06966 2.67666 2.06965 2.07053 2.08951 2.08490 2.08374 2.04035 1.96410 1.97003 1.86433 1.92465 1.88603 1.84797 2.02146 1.88556 1.88253 1.90562 1.89495 1.86796 2.08423 2.10646 2.09164 1.94128 1.92072 1.90910 1.91135 1.90598 1.87411 2.16020 1.90956 2.21318 2.14920 2.05364 2.08019 2.09843 2.10178 2.08184 2.10250 2.06445 2.11624 1.92785 1.89083 1.80418 1.94894 1.96002 1.92572 2.09737 2.09171 2.09410 2.09423 2.09422 2.09474 2.09346 2.09435 2.09537 1.91131 1.93652 1.93715 1.89005 1.88725 1.90028 3.13449 3.14193 -0.06624 3.09751 -1.47923 0.66053 2.70380 -1.14182 1.00115 3.01471 1.05045 -3.08978 -1.07621 3.07438 -1.06585 0.94772 0.93672 -2.16082 -1.27997 1.90568 2.99092 -0.10662 3.04612 -0.07247 -1.02368 2.14091 1.01245 -2.10614 3.06503 0.94365 -1.11130 0.93268 -1.18871 3.03953 -1.09813 3.06367 1.00872 2.83692 -0.28547 -0.34930 2.81150 -3.13122 -0.04105 -0.00911 3.08106 -3.14060 -0.00115 0.01941 -3.12432 -0.00786 3.12887 -3.09861 0.03811 -0.01267 3.12857 3.13112 -0.01082 -3.05980 -0.97433 1.14100 1.11799 -3.07973 -0.96439 -1.05578 1.02968 -3.13817 0.01475 -3.13200 -3.12197 0.01447 -0.00448 -3.14092 3.13746 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.005286 0.001320 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.751648e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 4 5 5 5 5 6 6 6 7 8 8 8 10 10 11 11 12 12 13 13 13 14 14 15 15 17 18 18 18 9 13 7 9 16 6 7 9 19 8 20 21 10 16 22 23 11 12 14 24 15 25 18 26 27 17 28 17 29 30 31 32 33 1.3936 1.5013 1.2664 1.2505 1.194 1.5552 1.5547 1.5345 1.1051 1.5565 1.1062 1.1055 1.4985 1.471 1.1043 1.1043 1.4215 1.4236 1.411 1.0945 1.4078 1.0949 1.5301 1.104 1.1014 1.4146 1.0952 1.4164 1.0952 1.0957 1.1057 1.1033 1.1027 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 7 7 9 5 5 5 8 8 20 2 2 5 6 6 6 16 16 22 1 1 3 7 7 11 10 10 14 10 10 15 1 1 1 18 18 26 11 11 17 12 12 17 14 14 15 13 13 13 31 31 32 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 18 18 18 13 7 9 19 9 19 19 8 20 21 20 21 21 5 10 10 16 22 23 22 23 23 3 5 5 11 12 12 14 24 24 15 25 25 18 26 27 26 27 27 17 28 28 17 29 29 15 30 30 31 32 33 32 33 33 116.9121 112.544 112.8715 106.8176 110.2802 108.0468 105.882 115.8222 108.0367 107.8616 109.1818 108.5691 107.028 119.4209 120.6891 119.8414 111.2265 110.0443 109.384 109.5119 109.2025 107.3867 123.7618 109.4209 126.8035 123.1434 117.6627 119.1853 120.231 120.4231 119.2809 120.4657 118.2833 121.2509 110.4626 108.337 103.3704 111.6654 112.2963 110.3367 120.1709 119.8471 119.9814 119.9898 119.9902 120.02 119.9463 119.9973 120.0558 109.5019 110.9534 110.9952 108.2896 108.1335 108.8829 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 4 16 8 20 -1 179.5998 -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 13 13 9 9 9 7 7 7 9 9 9 19 19 19 6 6 9 9 19 19 6 6 7 7 19 19 5 5 5 20 20 20 21 21 21 2 2 5 5 7 7 12 12 7 7 11 11 10 10 24 24 10 10 25 25 1 1 1 26 26 26 27 27 27 11 11 28 28 12 12 29 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 3 5 18 26 27 8 20 21 8 20 21 8 20 21 2 10 2 10 2 10 1 3 1 3 1 3 16 22 23 16 22 23 16 22 23 11 12 11 12 14 24 14 24 15 25 15 25 17 28 17 28 17 29 17 29 31 32 33 31 32 33 31 32 33 15 30 15 30 14 30 14 -3.8054 177.4651 -84.7015 37.9005 154.9723 -65.4365 57.3458 172.7184 60.1845 -177.0333 -61.6606 176.1467 -61.071 54.3016 53.5862 -123.8947 -73.4289 109.0901 171.2788 -6.2022 174.505 -4.1759 -58.6622 122.6569 57.9859 -120.695 175.6248 54.0827 -63.6643 53.4482 -68.0938 174.1591 -62.9078 175.5502 57.8031 162.5811 -16.3423 -19.9704 161.1062 -179.4272 -2.3783 -0.5194 176.5295 -179.9322 -0.0494 1.1004 -179.0169 -0.4439 179.2765 -177.5265 2.194 -0.7141 179.2611 179.4067 -0.6181 -175.2909 -55.8115 65.397 64.0753 -176.4452 -55.2367 -60.4707 59.0088 -179.7828 0.839 -179.4512 -178.8811 0.8288 -0.2599 -179.9696 179.7649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,14,15,8,11,12,6,16,10,5,7,9,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,13.3,14.3,15.1,16.1,17.1/rA:33OO1O1N1CCC3CC3C3C3C3CC3C3C2C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s1s3s5;s7;s10;s10;s1;s11;s12;s4s8;s14s15;s13;s5;s6;s6;s8;s8;s11;s12;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.749299 0.000000 2.262241 3.635436 0.000000 6.878287 5.198631 5.277272 0.000000 2.334446 2.406453 2.471524 4.928595 0.000000 3.682003 2.971355 2.943829 3.471281 1.537534 0.000000 2.993718 1.207610 3.408320 5.462588 1.542743 2.541776 0.000000 4.389443 2.937786 2.939845 2.605865 2.573758 1.535757 3.121467 0.000000 1.377650 3.066505 1.204669 5.535915 1.515386 2.534175 2.505236 3.050304 0.000000 3.496658 2.372914 4.616281 6.706009 2.567769 3.685867 1.491235 4.527160 3.534121 0.000000 3.117223 3.518313 4.849520 7.741035 3.075223 4.442261 2.519564 5.454518 3.678236 1.401964 0.000000 4.897340 2.951457 5.860607 7.092661 3.718605 4.503961 2.489897 5.233902 4.841305 1.402882 2.431686 0.000000 1.466921 4.861548 2.726495 7.887695 3.724368 4.944281 4.303186 5.421487 2.440330 4.789762 4.259237 6.171634 0.000000 4.352268 4.709728 6.222983 8.947429 4.413861 5.698418 3.795362 6.768746 5.047183 2.420368 1.396679 2.800579 5.338337 0.000000 5.760556 4.307003 7.038298 8.391656 4.881626 5.743927 3.777076 6.591834 5.946608 2.422444 2.802703 1.397313 6.958703 2.425336 0.000000 5.760913 4.146285 4.201348 1.156034 3.843450 2.463562 4.387097 1.449834 4.415717 5.694914 6.697380 6.201748 6.780405 7.948614 7.534868 0.000000 5.537201 5.027294 7.191629 9.234227 5.162139 6.250735 4.284735 7.255822 6.031032 2.793819 2.422862 2.421569 6.605216 1.399580 1.398807 8.313414 0.000000 2.434178 4.737190 3.189209 8.270693 4.363533 5.580888 4.505154 5.737467 3.110630 5.042273 4.678230 6.311587 1.512436 5.728337 7.125924 7.140504 6.875244 0.000000 2.431516 3.287129 3.218250 5.616506 1.127176 2.158292 2.182941 3.514153 2.141582 2.567915 2.697422 3.721963 3.869013 3.889211 4.653872 4.619929 4.720886 4.772735 0.000000 4.471091 3.195965 4.026324 3.472920 2.167231 1.110788 2.747744 2.179535 3.480673 3.609548 4.512621 4.121724 5.833877 5.614938 5.302782 2.671202 5.947504 6.464583 2.479952 0.000000 3.893945 4.031380 3.062039 3.581066 2.169885 1.111185 3.493192 2.173221 2.809805 4.513024 5.041895 5.407250 5.044892 6.261941 6.555357 2.746968 6.924276 5.904250 2.427949 1.773467 0.000000 4.544936 2.157818 3.312946 3.172559 2.784851 2.196983 2.735607 1.122448 3.314594 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6.889308 4.402241 6.190895 6.752119 7.514161 8.033305 2.491611 5.015919 6.827223 5.652910 0.000000 6.668422 4.887981 8.137969 9.342612 6.034410 6.888810 4.673279 7.512928 6.996253 3.449599 3.926001 2.173174 7.815264 3.443482 1.095204 8.470368 2.181251 7.883751 6.008173 6.472288 7.804324 6.843443 8.176021 5.019590 2.523305 8.739399 7.850011 4.348430 0.000000 6.617782 6.140181 8.479394 10.439317 6.387678 7.467239 5.430458 8.483714 7.234477 3.933286 3.440948 3.438229 7.688833 2.179734 2.182026 9.523385 1.095677 8.118313 5.949212 7.102593 8.138043 8.083033 9.060870 4.337021 4.355171 8.593508 7.406153 2.509684 2.513098 0.000000 3.444329 5.771760 4.173349 9.241895 5.550356 6.678879 5.679040 6.728679 4.201363 6.279356 6.391152 7.155259 2.166431 7.343719 8.023362 8.102810 8.111746 1.105722 5.995579 7.604814 6.925965 6.668089 6.041877 5.971168 7.351411 2.554464 2.539041 7.690301 8.821311 8.963252 0.000000 2.722390 4.391600 4.037428 8.667249 4.611714 5.894988 4.328980 6.030426 3.613960 4.755729 5.012371 5.476856 2.183060 5.912059 6.317576 7.482801 6.514453 1.103267 5.089570 6.661747 6.382173 5.759357 5.596196 4.834441 5.664074 3.108609 2.550695 6.406622 7.068635 7.378571 1.790386 0.000000 2.799148 4.310352 2.901495 7.568597 4.315224 5.247513 4.425729 5.073662 3.041234 5.344897 5.778384 6.210963 2.183122 6.931901 7.300705 6.432571 7.622195 1.102653 5.013646 6.190678 5.610443 4.956595 4.385261 5.454356 6.232530 2.519842 3.112247 7.477822 8.083139 8.593361 1.788125 1.794564 0.000000 0.4662195 0.2811210 0.1993316 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8600 LenP2D= 27831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.475736876396 -821.582590198435 -0.106853322040 -821.672728224965 -0.090138026530 -821.187652747922 0.485075477043 -821.780120923437 -0.592468175515 -821.818206280868 -0.038085357431 -821.819926633399 -0.001720352531 -821.819992088230 -0.000065454831 -821.820009153034 -0.000017064805 -821.820013009125 -0.000003856090 -821.820243455442 -0.000230446318 -821.820243838665 -0.000000383222 -821.820243736071 0.000000102594 -821.820244014621 -0.000000278550 -821.820244022342 -0.000000007721 -821.820244023108 -0.000000000766 -821.820244023218 -0.000000000110 -821.820244023224 -0.000000000005 -821.820244023211 0.000000000012 -821.820244023 19 8.187724016674e+02 -4.446714261389e+03 1.541143387493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.52854860e-01 1.74689053e+00 2.64503463e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013107840 0.002225554 0.010835320 -0.001700277 0.022822711 -0.076646876 -0.056130025 -0.012048497 -0.041510597 0.005723626 -0.072339047 -0.046412951 0.001927686 -0.013678156 0.013364801 0.003036110 -0.008776106 0.003501498 0.004390290 -0.017276805 0.072225672 -0.009421412 0.017761612 -0.009571531 0.045390758 0.004675653 0.035435071 -0.002916104 -0.001728415 -0.007413278 -0.010880557 -0.001816449 0.010068095 0.005001976 0.000107375 -0.009805709 -0.002455020 -0.000089004 0.010544020 -0.001920882 0.003669747 0.008072079 0.009506004 -0.000413961 -0.004801370 -0.006072560 0.062909131 0.037556614 0.008566337 0.004009993 0.007664915 -0.003441773 0.007521195 -0.008857515 -0.004853935 0.007050702 -0.012511358 -0.001934667 0.001453677 -0.000480474 0.001079495 0.002597542 -0.001289288 -0.002827405 -0.009900057 0.004236093 0.009930717 -0.006135357 -0.000148030 0.001125006 -0.001174005 -0.001023301 -0.000414688 -0.000906092 -0.002492627 -0.001384506 0.002252242 0.000885076 -0.006909019 0.002845008 -0.001312713 -0.000995348 0.001664529 0.003752103 0.003857970 -0.000207503 -0.001081812 0.002904495 0.001161498 0.002291004 -0.004122843 0.002352037 0.002920187 0.004052311 0.001438499 0.002874245 -0.001219599 -0.002029250 -0.000867362 0.076646876 0.019092071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -821.841673640359 -821.841728125529 -0.000054485170 -821.841726480432 0.000001645096 -821.841728629303 -0.000002148871 -821.841728654524 -0.000000025221 -821.841728677155 -0.000000022631 -821.841728678893 -0.000000001738 -821.841728678998 -0.000000000104 -821.841728679023 -0.000000000025 -821.841728679 9 8.177500262252e+02 -4.399085430548e+03 1.518090664295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 402653184 MDV= 157066659 LenX= 157066659 LenY= 157022118 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 V V -18.823279 -18.781820 -18.775649 -14.000508 -10.050032 -10.013860 -9.970556 -9.950351 -9.940174 -9.936840 -9.935131 -9.934544 -9.931260 -9.929739 -9.929351 -9.929319 -9.927968 -9.903490 -1.025967 -0.972017 -0.949851 -0.823938 -0.802181 -0.763958 -0.720332 -0.712737 -0.699824 -0.686227 -0.613401 -0.602470 -0.575275 -0.564122 -0.530061 -0.503972 -0.489486 -0.473829 -0.459162 -0.442640 -0.437583 -0.429171 -0.424478 -0.412521 -0.408475 -0.399346 -0.397326 -0.379765 -0.372595 -0.370476 -0.355210 -0.352401 -0.345143 -0.342433 -0.334887 -0.333045 -0.327897 -0.321087 -0.308201 -0.288467 -0.278226 -0.277303 -0.272745 -0.254540 -0.250438 -0.246084 -0.221740 -0.115875 -0.067787 -0.060093 -0.027990 -0.001183 0.005965 0.035025 0.062799 0.078348 0.081487 0.088158 0.092828 0.093515 0.111530 0.117097 0.122313 0.125714 0.134898 0.140099 0.145072 0.149160 0.152130 0.155656 0.166070 0.173784 0.177956 0.186160 0.193609 0.196395 0.197323 0.208954 0.210711 0.218198 0.232693 0.242076 0.248903 0.254887 0.256849 0.260122 0.266802 0.271858 0.277715 0.292326 0.299057 0.306007 0.309774 0.320478 0.326499 0.336831 0.339238 0.353145 0.355737 0.358670 0.358707 0.372429 0.377028 0.386222 0.387971 0.390948 0.398718 0.407649 0.420482 0.426091 0.434845 0.438995 0.448287 0.454974 0.467246 0.478444 0.490980 0.508650 0.513886 0.523120 0.543829 0.556301 0.570969 0.576519 0.600583 0.607151 0.616014 0.640952 0.647771 0.677359 0.681732 0.704419 0.719204 0.749691 0.773853 0.787845 0.812326 0.828874 0.842541 0.861485 0.865274 0.876250 0.889721 0.901403 0.920436 0.936634 0.945458 0.953231 0.966646 0.994770 1.004799 1.029688 1.035403 1.053375 1.066005 1.078468 1.091801 1.098281 1.114662 1.128400 1.157214 1.198151 1.211416 1.253506 1.263453 1.304563 1.310866 1.323804 1.371665 1.425371 1.478919 1.646579 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|33 H 1S|2S 1.13241 0.85926 0.94976 0.90485 1.15227 1.08616 1.17421 0.36160 0.27635 0.37868 1.13254 0.85913 0.97550 0.87072 1.21631 1.09245 1.05748 0.41988 0.37185 0.22047 1.13253 0.85914 0.97649 0.85677 1.10994 1.17925 1.08794 0.25224 0.40293 0.36754 1.16043 0.82965 0.95162 0.74591 0.82959 0.99913 0.88491 0.23001 0.18404 0.21283 1.17425 0.81392 0.71805 0.68572 0.85401 0.87351 0.92573 0.07669 0.06441 0.13602 1.17431 0.81419 0.72263 0.66970 0.93594 0.86601 0.84813 0.20262 0.13048 0.05665 1.17466 0.81368 0.78994 0.40167 0.83822 0.76038 0.84638 0.10543 0.10013 0.04495 1.17419 0.81422 0.72357 0.66568 0.97068 0.87237 0.86335 0.20458 0.09486 0.07487 1.17466 0.81389 0.80464 0.25384 0.90159 0.77831 0.74851 0.06021 0.08343 0.12609 1.17437 0.81388 0.75406 0.46492 0.88046 0.81068 0.91310 -0.05362 0.16496 -0.22671 1.17440 0.81397 0.75582 0.56669 0.90986 0.77640 0.91788 0.13807 0.22300 0.05931 1.17441 0.81400 0.75636 0.55955 0.87999 0.75647 0.96376 0.06735 0.18373 0.19524 1.17446 0.81418 0.75192 0.60974 0.77462 0.85870 0.93665 0.10877 0.09007 0.14554 1.17441 0.81410 0.75465 0.53127 0.88117 0.78249 0.94337 0.01285 0.19218 0.16124 1.17441 0.81414 0.75572 0.53213 0.90630 0.78453 0.91546 0.14066 0.22295 -0.02365 1.17469 0.81375 0.78892 0.34110 0.77080 0.90054 0.82272 0.22136 0.13892 0.18932 1.17445 0.81413 0.76026 0.53398 0.89861 0.76761 0.92404 0.12296 0.20757 0.01749 1.17422 0.81441 0.72782 0.67681 0.93103 0.89124 0.89863 0.21416 0.15864 0.17104 0.51032 0.22635 0.51152 0.25392 0.51121 0.24603 0.49823 0.20391 0.49999 0.20678 0.51572 0.24330 0.51012 0.21467 0.51028 0.25166 0.51573 0.25920 0.51509 0.25091 0.51479 0.24758 0.51489 0.24792 0.50650 0.27329 0.50796 0.25846 0.50811 0.24026 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.275565 -0.216328 -0.224776 -0.028125 -0.322315 -0.420652 0.124546 -0.458375 0.254844 0.303915 -0.335394 -0.350874 -0.264638 -0.247723 -0.222648 -0.162130 -0.221091 -0.658023 0.263335 0.234565 0.242766 0.297861 0.293238 0.240986 0.275213 0.238065 0.225068 0.234007 0.237632 0.237185 0.220216 0.233586 0.251630 0.00000 7.06279168e-01 2.00043284e+00 2.68057697e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7952 5.0846 6.8133 8.6889 -94.9642 -125.3942 -113.3643 -7.0787 -5.0365 -16.4451 16.2767 -14.1533 -2.1234 -7.0787 -5.0365 -16.4451 106.3700 198.9063 86.1820 41.1234 85.1679 30.5155 45.1557 106.8008 105.9060 22.6402 -3114.1666 -2951.7835 -2034.3807 -290.2373 -388.7185 -489.4343 -1274.8388 -384.8317 -1021.4621 -889.3645 -794.7442 -1104.8455 -210.9886 -260.2452 -172.2694 0 -821.8417287 9.282E-9 2.29E-5 12.1013205,-10.5226217,-1.5786988,-5.2628624,-3.7444842,-12.2265503 C01 [X(C14H15N1O3)] 0.7062792 2.0004328 2.680577 @ 0.000050223 0.000013567 0.000006123 -0.000003802 0.000014196 -0.000075320 0.000001323 -0.000006748 -0.000004192 0.000012619 -0.000076376 -0.000033502 0.000061319 -0.000006699 0.000052259 -0.000023163 -0.000005400 -0.000027262 -0.000019185 -0.000003451 0.000076739 0.000019011 -0.000018111 0.000014692 -0.000071786 0.000021219 0.000002578 -0.000000905 -0.000039458 0.000010538 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AuxInfo=1/0/N:18,13,17,14,15,8,11,12,6,16,10,5,7,9,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,13.3,14.3,15.1,16.1,17.1/rA:33OO1O1N1CCC3CC3C3C3C3CC3C3C2C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s1s3s5;s7;s10;s10;s1;s11;s12;s4s8;s14s15;s13;s5;s6;s6;s8;s8;s11;s12;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222975 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,13,17,14,15,8,11,12,6,16,10,5,7,9,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,13.3,14.3,15.1,16.1,17.1/rA:33OO1O1N1CCC3CC3C3C3C3CC3C3C2C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s1s3s5;s7;s10;s10;s1;s11;s12;s4s8;s14s15;s13;s5;s6;s6;s8;s8;s11;s12;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20883.inp" -scrdir="/scratch/" chk=000222975-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 000222975 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000050 0.101450 0.030015 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.403182e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4029891409 210 492 210 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,14,15,8,11,12,6,16,10,5,7,9,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,13.3,14.3,15.1,16.1,17.1/rA:33OO1O1N1CCC3CC3C3C3C3CC3C3C2C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s1s3s5;s7;s10;s10;s1;s11;s12;s4s8;s14s15;s13;s5;s6;s6;s8;s8;s11;s12;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.597567 0.000000 2.332947 3.848640 0.000000 7.035815 5.356032 5.376695 0.000000 2.391364 2.440291 2.493454 5.027152 0.000000 3.781765 3.014698 2.921438 3.536271 1.555213 0.000000 2.880123 1.266415 3.559648 5.620893 1.554652 2.586421 0.000000 4.468818 3.005790 3.061482 2.664934 2.636321 1.556500 3.218184 0.000000 1.393563 3.117592 1.250487 5.679721 1.534460 2.574546 2.534803 3.162065 0.000000 3.460128 2.405467 4.785793 6.862040 2.642110 3.771585 1.498464 4.632337 3.606369 0.000000 3.408179 3.689737 5.116687 7.713374 3.084784 4.359484 2.568095 5.507132 3.869520 1.421474 0.000000 4.722692 2.830683 5.993106 7.472814 3.902348 4.805462 2.500581 5.432333 4.878077 1.423628 2.453756 0.000000 1.501343 4.759631 2.785274 8.030479 3.798817 5.038652 4.262079 5.494852 2.467797 4.826295 4.711734 5.981637 0.000000 4.634961 4.848951 6.497511 8.955421 4.485799 5.691378 3.850792 6.850235 5.248255 2.455829 1.410976 2.826217 5.787057 0.000000 5.673749 4.232679 7.207112 8.742572 5.079998 6.034715 3.805398 6.786221 6.029923 2.457821 2.830801 1.407785 6.864041 2.451015 0.000000 5.875592 4.258041 4.289056 1.193961 3.914259 2.498885 4.509653 1.470989 4.531493 5.820071 6.686177 6.504964 6.882294 7.973603 7.816692 0.000000 5.640240 5.069269 7.425581 9.415661 5.317666 6.410507 4.334894 7.402850 6.186253 2.837619 2.449086 2.445695 6.783186 1.414553 1.416402 8.472040 0.000000 2.490261 4.689123 3.362509 8.332043 4.496720 5.661246 4.574928 5.757160 3.222295 5.224126 5.423130 6.127896 1.530095 6.456069 7.063666 7.169438 7.212021 0.000000 2.582074 3.310293 3.147431 5.669210 1.105106 2.152780 2.168569 3.543594 2.122247 2.657362 2.591938 4.024004 4.020538 3.919831 4.980153 4.651170 4.939847 4.990776 0.000000 4.553447 3.246581 4.005679 3.529438 2.169752 1.106235 2.785169 2.185848 3.506608 3.683699 4.300434 4.540739 5.921342 5.497121 5.680385 2.698222 6.089746 6.552623 2.462952 0.000000 4.044572 4.059376 2.904309 3.623342 2.166911 1.105503 3.516802 2.177327 2.810195 4.595726 4.922796 5.742531 5.171640 6.237991 6.897633 2.761999 7.111407 5.988937 2.414353 1.778243 0.000000 4.586539 2.261043 3.549463 3.207964 2.856013 2.195536 2.861706 1.104286 3.458039 4.261475 5.356371 4.828285 5.630689 6.639168 6.218013 2.113850 7.006384 5.662420 3.862251 2.577205 3.093972 0.000000 4.201723 3.431444 2.366253 3.204751 2.917747 2.187021 3.663108 1.104278 2.866840 5.140668 5.927986 6.041076 4.970963 7.319910 7.408935 2.109924 7.967822 5.161885 3.865849 3.093569 2.489151 1.779792 0.000000 2.801692 4.038670 4.532240 7.599803 2.762509 4.101975 2.812556 5.367301 3.318363 2.189529 1.094460 3.450441 4.079036 2.167779 3.924434 6.562215 3.435146 5.048361 2.037604 4.218256 4.449227 5.417853 5.656857 0.000000 5.162803 2.482575 6.118325 7.104016 4.175200 4.856109 2.662975 5.178998 5.134717 2.168580 3.436422 1.094918 6.374157 3.920856 2.186327 6.175439 3.446797 6.316958 4.542405 4.587944 5.893289 4.400049 5.820091 4.344277 0.000000 2.125009 5.335731 2.467457 7.837365 4.067410 5.067053 4.848632 5.469621 2.595139 5.581704 5.455598 6.816515 1.103973 6.597261 7.762469 6.748908 7.670185 2.192531 4.283166 6.041519 4.987774 5.791621 4.804579 4.699099 7.177430 0.000000 2.057146 5.452060 3.769807 8.949651 4.425863 5.780604 4.809377 6.414355 3.286664 5.064637 4.671582 6.199573 1.101389 5.544022 6.884997 7.803390 6.602152 2.198407 4.411548 6.570716 5.882418 6.541944 5.973469 3.992989 6.737458 1.810237 0.000000 5.041736 5.814756 6.996140 9.698765 5.132477 6.352883 4.738714 7.617637 5.769239 3.447047 2.174514 3.921341 6.067769 1.095213 3.443460 8.730009 2.179179 6.889308 4.402241 6.190894 6.752119 7.514161 8.033305 2.491611 5.015920 6.827222 5.652910 0.000000 6.668422 4.887980 8.137969 9.342612 6.034409 6.888810 4.673278 7.512928 6.996253 3.449599 3.926001 2.173173 7.815264 3.443481 1.095204 8.470367 2.181251 7.883751 6.008173 6.472287 7.804323 6.843442 8.176020 5.019590 2.523304 8.739399 7.850010 4.348430 0.000000 6.617783 6.140181 8.479394 10.439317 6.387678 7.467238 5.430458 8.483713 7.234477 3.933286 3.440948 3.438229 7.688832 2.179733 2.182026 9.523384 1.095677 8.118313 5.949212 7.102593 8.138042 8.083033 9.060870 4.337021 4.355170 8.593507 7.406153 2.509684 2.513098 0.000000 3.444329 5.771760 4.173349 9.241895 5.550356 6.678879 5.679040 6.728679 4.201363 6.279356 6.391151 7.155259 2.166431 7.343719 8.023362 8.102810 8.111746 1.105722 5.995579 7.604814 6.925965 6.668089 6.041877 5.971168 7.351411 2.554465 2.539041 7.690301 8.821311 8.963252 0.000000 2.722389 4.391600 4.037429 8.667250 4.611715 5.894988 4.328980 6.030427 3.613961 4.755729 5.012370 5.476856 2.183060 5.912059 6.317576 7.482801 6.514453 1.103267 5.089571 6.661747 6.382173 5.759357 5.596197 4.834441 5.664074 3.108609 2.550695 6.406622 7.068634 7.378570 1.790386 0.000000 2.799148 4.310352 2.901495 7.568597 4.315224 5.247513 4.425729 5.073662 3.041234 5.344897 5.778384 6.210963 2.183122 6.931902 7.300706 6.432571 7.622195 1.102652 5.013647 6.190678 5.610443 4.956596 4.385261 5.454356 6.232530 2.519842 3.112247 7.477822 8.083139 8.593361 1.788124 1.794565 0.000000 C14H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.15469999999988 AuxInfo=1/0/N:18,13,17,14,15,8,11,12,6,16,10,5,7,9,4,2,3,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,10.2,11.3,13.3,14.3,15.1,16.1,17.1/rA:33OO1O1N1CCC3CC3C3C3C3CC3C3C2C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s6;s1s3s5;s7;s10;s10;s1;s11;s12;s4s8;s14s15;s13;s5;s6;s6;s8;s8;s11;s12;s13;s13;s14;s15;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4662195 0.2811210 0.1993316 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= 9591 NPrTT= 49251 LenC2= 8600 LenP2D= 27831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 9.67D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -821.497954108759 -821.591502392600 -0.093548283841 -821.659043345888 -0.067540953289 -821.205866438920 0.453176906969 -821.812580907764 -0.606714468844 -821.838404927430 -0.025824019666 -821.841344599382 -0.002939671953 -821.841677643605 -0.000333044222 -821.841707172671 -0.000029529067 -821.841713687107 -0.000006514436 -821.841709132605 0.000004554503 -821.841709499156 -0.000000366551 -821.841709359697 0.000000139459 -821.841709681076 -0.000000321379 -821.841709702053 -0.000000020977 -821.841709703298 -0.000000001245 -821.841709703413 -0.000000000115 -821.841709703477 -0.000000000064 -821.841709703458 0.000000000020 -821.841709703 19 8.177500913440e+02 -4.399085223488e+03 1.518090433300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139751. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 4.16D+02 8.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 1.82D+02 2.69D+00. 99 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 5.86D-01 8.92D-02. 99 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 4.69D-04 2.85D-03. 69 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 5.67D-08 2.38D-05. 8 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 5.54D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 1.35D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.91D-15 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.593 -0.360 149.156 6.765 -13.484 127.340 393.573 -2.555 239.187 32.050 -45.488 258.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2170.600S Mon Dec 4 02:32:49 2017 -18.82327 -18.78181 -18.77566 -14.00050 -10.05003 -10.01387 -9.97055 -9.95034 -9.94020 -9.93683 -9.93515 -9.93456 -9.93127 -9.92975 -9.92937 -9.92930 -9.92795 -9.90349 -1.02596 -0.97203 -0.94985 -0.82393 -0.80219 -0.76395 -0.72033 -0.71274 -0.69984 -0.68623 -0.61340 -0.60248 -0.57528 -0.56413 -0.53006 -0.50397 -0.48949 -0.47381 -0.45916 -0.44264 -0.43758 -0.42917 -0.42448 -0.41252 -0.40848 -0.39935 -0.39733 -0.37977 -0.37260 -0.37048 -0.35521 -0.35240 -0.34514 -0.34243 -0.33490 -0.33305 -0.32790 -0.32110 -0.30820 -0.28846 -0.27822 -0.27730 -0.27274 -0.25455 -0.25045 -0.24608 -0.22175 -0.11588 -0.06779 -0.06011 -0.02800 -0.00117 0.00597 0.03503 0.06280 0.07834 0.08149 0.08816 0.09283 0.09352 0.11152 0.11711 0.12231 0.12572 0.13491 0.14012 0.14508 0.14917 0.15211 0.15565 0.16606 0.17377 0.17793 0.18616 0.19360 0.19638 0.19730 0.20895 0.21070 0.21818 0.23267 0.24207 0.24888 0.25488 0.25684 0.26013 0.26679 0.27187 0.27769 0.29232 0.29905 0.30600 0.30972 0.32046 0.32647 0.33680 0.33920 0.35313 0.35571 0.35864 0.35872 0.37239 0.37702 0.38621 0.38790 0.39091 0.39872 0.40763 0.42049 0.42608 0.43484 0.43898 0.44827 0.45495 0.46725 0.47841 0.49096 0.50864 0.51386 0.52311 0.54380 0.55632 0.57097 0.57654 0.60056 0.60714 0.61601 0.64091 0.64776 0.67738 0.68172 0.70440 0.71920 0.74970 0.77384 0.78783 0.81235 0.82886 0.84253 0.86149 0.86527 0.87626 0.88971 0.90141 0.92046 0.93664 0.94544 0.95324 0.96666 0.99475 1.00479 1.02959 1.03534 1.05337 1.06600 1.07847 1.09179 1.09829 1.11466 1.12839 1.15722 1.19813 1.21141 1.25349 1.26346 1.30451 1.31086 1.32379 1.37166 1.42535 1.47890 1.64657 1.70279 1.77905 22.27528 22.42053 22.47470 22.48171 22.49885 22.53195 22.56632 22.58953 22.60199 22.64979 22.65716 22.66099 22.68792 22.75208 31.49726 41.48834 41.53582 41.55718 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.275562 -0.216292 -0.224769 -0.028148 -0.321883 -0.420734 0.124339 -0.458441 0.254690 0.303745 -0.335419 -0.350790 -0.264607 -0.247689 -0.222627 -0.162059 -0.221051 -0.658089 0.263299 0.234553 0.242751 0.297872 0.293245 0.241030 0.275197 0.238072 0.225066 0.234009 0.237629 0.237187 0.220218 0.233596 0.251662 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 C C C C C C C C C C C C C C -0.275562 -0.216292 -0.224769 -0.028148 -0.058584 0.056570 0.124339 0.132675 0.254690 0.303745 -0.094390 -0.075593 0.198531 -0.013680 0.015003 -0.162059 0.016136 0.047386 0.00000 -2.91568415e+00 1.65060714e+00 -6.80712861e-01 2.16592534e+02 -3.60302603e-01 1.49155602e+02 6.76532400e+00 -1.34840071e+01 1.27340219e+02 -11.8545 -4.6079 0.0002 0.0005 0.0006 2.8062 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