Gaussian 09 GINC-KIMIK2062 CBGUSER 000143348 EM64L-G09RevD.01 17-Jul-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,11,12,10,5,7,3,6,4,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4s7;s3;s4;s6;s6;s9;s10s13;s11;s12;s15s16;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11653.inp" -scrdir="/scratch/" chk=000143348.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 000143348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 8 5 6 7 4 5 9 8 10 18 11 12 8 19 13 20 14 21 15 22 16 23 14 24 25 17 26 17 27 28 1.2844 1.3392 1.4234 1.3381 1.4118 1.3963 1.4038 1.4005 1.4043 1.0847 1.3842 1.384 1.3875 1.0859 1.3949 1.0877 1.3957 1.0878 1.3948 1.0851 1.3949 1.0851 1.3925 1.0861 1.0863 1.3948 1.0862 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 3 3 8 2 2 3 2 2 11 2 2 8 1 1 4 3 3 13 4 4 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 5 9 9 8 10 10 3 18 18 11 12 12 8 19 19 4 7 7 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 118.6627 122.5648 118.7725 118.4642 119.6725 121.8633 119.0851 119.1586 121.7563 120.359 119.5309 120.003 119.2118 119.2239 121.5643 120.2118 118.8618 120.8129 122.9623 117.7227 119.315 120.4114 120.6482 118.9405 120.6096 122.1777 117.2128 119.2209 123.5328 117.1721 119.2152 123.5435 117.1645 120.0585 119.9534 119.9881 120.0895 119.9536 119.9569 119.995 120.0525 119.949 119.9983 120.0476 119.9506 120.0063 119.9999 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 8 8 2 2 12 12 2 2 11 11 2 2 19 19 3 3 20 20 4 4 21 21 6 6 22 22 6 6 23 23 9 9 24 24 11 11 26 26 12 12 27 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 3 18 3 18 11 12 11 12 8 19 8 19 8 10 8 10 2 18 2 18 13 20 13 20 1 7 1 7 14 21 14 21 15 22 15 22 16 23 16 23 1 4 1 4 14 24 14 24 13 25 13 25 17 26 17 26 17 27 17 27 10 25 10 25 16 28 16 28 15 28 15 28 -179.9993 -3.7615 0.0043 176.2421 -30.0032 149.9872 149.9933 -30.0163 0.0076 176.1666 -179.9888 -3.8298 0.0089 -179.9744 179.9944 0.0111 -0.0125 -176.2324 -179.9976 3.7824 0.0147 -179.9806 179.9996 0.0044 179.9923 0.0024 -0.0249 179.9853 -0.0281 179.9905 179.9891 0.0077 179.9951 -3.2303 0.0049 176.7795 -179.9954 -3.2736 -0.0052 176.7166 179.9988 -0.0108 3.9157 -176.0939 -0.0239 179.9955 179.9715 -0.0092 0.0192 -179.9881 -179.9984 -0.0058 -0.0024 179.3204 -176.9804 2.3423 0.003 179.3107 -176.9262 2.3816 0.0069 -179.9857 179.9876 -0.005 0.0003 -179.9975 -179.3232 0.679 -0.0006 179.9972 -179.309 0.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 7003 LenP2D= 23725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.00D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.01909 0.02021 0.02032 0.02049 0.02065 0.02093 0.02095 0.02102 0.02157 0.02157 0.02158 0.02158 0.02159 0.02163 0.02167 0.02174 0.02191 0.02224 0.02252 0.02283 0.02328 0.02351 0.02493 0.03823 0.13098 0.15921 0.15983 0.15995 0.15998 0.15999 0.16000 0.16001 0.16008 0.16040 0.16477 0.21932 0.22002 0.22065 0.22605 0.22708 0.23426 0.23593 0.24557 0.24794 0.25018 0.25032 0.26284 0.35050 0.35093 0.35250 0.35255 0.35263 0.35267 0.35319 0.35345 0.35389 0.35422 0.35792 0.37211 0.39880 0.41526 0.42450 0.42783 0.43596 0.44386 0.44934 0.45789 0.46030 0.46432 0.46492 0.46819 0.47366 0.48252 0.50198 0.55968 0.59028 0.71863 RFO step: Lambda=-3.62388695D-07. 1 2 0.00094175 0.00000046 0.00000112 0.00000110 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 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 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 2.43505 2.59635 2.76638 2.61072 2.72440 2.69371 2.71230 2.81235 2.68338 2.05930 2.67001 2.66930 2.73475 2.06080 2.64299 2.07244 2.65145 2.06964 2.66851 2.06909 2.66795 2.06869 2.69939 2.07054 2.07003 2.67217 2.06916 2.67281 2.06904 2.06934 2.06662 2.14836 2.06821 2.09019 2.07815 2.11480 2.10408 2.08664 2.09246 2.08454 2.04530 2.15202 2.08528 2.08527 2.11263 2.13474 2.04738 2.09999 2.14978 2.12903 2.00431 2.09959 2.08197 2.10161 2.10468 2.04725 2.13125 2.08146 2.09346 2.10794 2.08092 2.09261 2.10948 2.10134 2.09320 2.08865 2.09593 2.09918 2.08807 2.09903 2.08720 2.09686 2.09983 2.08660 2.09672 2.09249 2.09542 2.09527 3.13845 -0.05662 -0.00621 3.08191 -0.89329 2.25407 2.25122 -0.88460 -0.00808 3.08371 3.13044 -0.06095 0.00053 3.14116 -3.13187 0.00875 0.00965 -3.07503 -3.14133 0.05718 -0.00732 3.13637 -3.13960 0.00410 3.14000 -0.01333 -0.00062 3.12923 -0.00440 3.13976 3.13623 -0.00280 3.14068 -0.02819 -0.00678 3.10754 3.13874 -0.02253 0.00301 3.12492 -3.13592 0.01726 0.05693 -3.07308 0.00148 -3.13977 3.14095 -0.00030 -0.00151 -3.14051 3.13739 -0.00161 0.00561 3.13227 -3.10848 0.01818 0.00195 3.13424 -3.11976 0.01252 0.00302 -3.14115 -3.13891 0.00010 -0.00075 3.13778 -3.12733 0.01120 -0.00307 3.14158 -3.13531 0.00935 0.00014 0.00005 0.00010 0.00016 0.00020 0.00007 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00003 0.00010 0.00002 0.00006 0.00002 0.00005 0.00002 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00005 0.00002 0.00005 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00000 -0.00004 -0.00005 -0.00004 0.00009 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00003 -0.00007 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00015 -0.00004 0.00020 0.00008 0.00010 0.00006 -0.00007 -0.00021 -0.00006 -0.00001 -0.00003 0.00003 -0.00005 -0.00004 0.00007 0.00000 0.00006 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00006 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00018 0.00019 -0.00001 0.00003 -0.00002 -0.00009 -0.00006 0.00016 0.00011 0.00008 -0.00020 -0.00001 0.00014 -0.00014 0.00006 0.00015 -0.00022 0.00000 -0.00010 0.00012 0.00002 0.00003 -0.00005 0.00004 0.00009 -0.00013 0.00007 0.00011 -0.00020 0.00008 0.00012 -0.00022 -0.00004 -0.00001 0.00005 0.00001 -0.00007 0.00006 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00009 0.00004 0.00005 0.00021 0.00007 0.00043 0.00028 0.00084 0.00055 0.00064 0.00035 0.00004 -0.00002 0.00026 0.00019 -0.00018 -0.00010 -0.00009 -0.00001 -0.00035 -0.00021 -0.00044 -0.00030 0.00001 -0.00008 0.00011 0.00001 -0.00047 0.00060 -0.00055 0.00052 0.00001 -0.00006 0.00009 0.00002 -0.00005 -0.00040 0.00024 -0.00010 0.00024 -0.00027 -0.00006 -0.00057 0.00051 -0.00054 0.00056 -0.00050 -0.00003 -0.00003 0.00007 0.00006 -0.00002 -0.00001 0.00005 0.00006 -0.00021 -0.00014 0.00013 0.00019 -0.00015 -0.00016 0.00035 0.00035 0.00003 0.00002 0.00003 0.00003 0.00000 0.00013 -0.00007 0.00007 0.00019 0.00005 0.00019 0.00005 0.00014 0.00003 0.00010 0.00014 0.00039 0.00011 -0.00005 -0.00003 -0.00008 0.00004 0.00004 -0.00003 0.00016 0.00008 0.00008 0.00004 0.00007 0.00006 0.00006 0.00004 0.00004 0.00006 -0.00003 0.00002 0.00002 0.00008 0.00005 0.00011 0.00004 -0.00002 0.00023 0.00000 -0.00023 0.00011 0.00002 -0.00013 -0.00015 -0.00015 0.00030 -0.00006 0.00013 -0.00005 0.00015 -0.00028 0.00012 0.00004 0.00009 -0.00012 0.00008 -0.00015 0.00007 0.00004 -0.00004 0.00000 0.00010 -0.00025 0.00015 -0.00007 0.00006 0.00002 -0.00010 -0.00005 0.00016 -0.00004 -0.00007 0.00012 0.00003 -0.00019 0.00016 0.00005 -0.00019 0.00014 0.00009 -0.00025 0.00015 -0.00010 0.00001 0.00008 0.00048 0.00082 -0.00006 0.00027 -0.00154 -0.00103 -0.00102 -0.00051 0.00074 0.00094 0.00020 0.00040 -0.00010 -0.00031 0.00008 -0.00013 -0.00025 -0.00061 -0.00043 -0.00079 0.00006 -0.00007 0.00024 0.00012 0.00018 0.00070 0.00039 0.00091 0.00014 -0.00001 -0.00006 -0.00022 -0.00009 0.00014 -0.00061 -0.00038 -0.00045 0.00017 0.00007 0.00069 -0.00050 -0.00102 -0.00072 -0.00123 0.00001 -0.00017 0.00013 -0.00004 -0.00008 -0.00011 0.00008 0.00005 0.00060 0.00043 0.00036 0.00020 0.00048 0.00048 -0.00014 -0.00015 0.00001 0.00004 0.00018 0.00021 -0.00005 -0.00041 0.00012 -0.00024 -0.00050 -0.00014 -0.00049 -0.00013 0.00029 -0.00001 0.00030 0.00022 0.00049 0.00018 -0.00012 -0.00024 -0.00014 0.00003 0.00001 0.00000 0.00011 0.00004 0.00015 0.00004 0.00013 0.00005 0.00007 0.00004 0.00006 0.00004 -0.00009 0.00002 0.00004 0.00008 0.00005 0.00010 0.00005 0.00000 0.00021 -0.00017 -0.00004 0.00010 0.00005 -0.00015 -0.00024 -0.00021 0.00045 0.00005 0.00021 -0.00025 0.00015 -0.00013 -0.00002 0.00010 0.00025 -0.00034 0.00008 -0.00025 0.00019 0.00006 -0.00001 -0.00004 0.00014 -0.00016 0.00002 0.00000 0.00018 -0.00018 -0.00002 0.00007 -0.00005 -0.00008 -0.00009 0.00016 0.00004 -0.00026 0.00022 0.00010 -0.00023 0.00013 0.00012 -0.00027 0.00015 -0.00019 0.00005 0.00013 0.00070 0.00089 0.00037 0.00056 -0.00069 -0.00048 -0.00038 -0.00016 0.00078 0.00093 0.00046 0.00060 -0.00028 -0.00041 -0.00001 -0.00013 -0.00059 -0.00081 -0.00087 -0.00109 0.00007 -0.00015 0.00035 0.00013 -0.00029 0.00130 -0.00016 0.00143 0.00015 -0.00008 0.00002 -0.00020 -0.00014 -0.00025 -0.00037 -0.00047 -0.00021 -0.00010 0.00001 0.00012 0.00001 -0.00156 -0.00016 -0.00172 -0.00002 -0.00020 0.00020 0.00002 -0.00010 -0.00013 0.00014 0.00011 0.00038 0.00029 0.00049 0.00039 0.00033 0.00032 0.00021 0.00020 0.00003 0.00006 0.00021 0.00024 -0.00005 -0.00028 0.00005 -0.00018 -0.00031 -0.00009 -0.00030 -0.00007 2.43534 2.59634 2.76667 2.61094 2.72489 2.69389 2.71218 2.81211 2.68324 2.05933 2.67002 2.66930 2.73486 2.06084 2.64314 2.07249 2.65159 2.06969 2.66858 2.06913 2.66801 2.06874 2.69930 2.07057 2.07007 2.67225 2.06921 2.67290 2.06908 2.06934 2.06683 2.14818 2.06817 2.09030 2.07820 2.11465 2.10384 2.08643 2.09291 2.08459 2.04551 2.15177 2.08543 2.08513 2.11261 2.13484 2.04763 2.09965 2.14986 2.12877 2.00450 2.09965 2.08196 2.10157 2.10482 2.04709 2.13127 2.08146 2.09364 2.10776 2.08090 2.09268 2.10943 2.10126 2.09311 2.08881 2.09597 2.09892 2.08829 2.09912 2.08697 2.09699 2.09995 2.08633 2.09687 2.09230 2.09547 2.09541 3.13915 -0.05573 -0.00584 3.08247 -0.89399 2.25359 2.25084 -0.88476 -0.00730 3.08464 3.13090 -0.06035 0.00025 3.14075 -3.13188 0.00862 0.00906 -3.07584 3.14099 0.05609 -0.00725 3.13622 -3.13925 0.00423 3.13971 -0.01203 -0.00078 3.13066 -0.00425 3.13968 3.13625 -0.00300 3.14053 -0.02844 -0.00715 3.10707 3.13853 -0.02263 0.00302 3.12505 -3.13591 0.01570 0.05678 -3.07480 0.00146 -3.13997 3.14115 -0.00028 -0.00161 -3.14063 3.13752 -0.00150 0.00599 3.13256 -3.10799 0.01857 0.00228 3.13456 -3.11955 0.01273 0.00305 -3.14109 -3.13870 0.00034 -0.00080 3.13750 -3.12728 0.01102 -0.00338 3.14150 -3.13560 0.00928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000036 0.003479 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.541745e-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 1 2 2 2 3 3 3 4 4 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 8 5 6 7 4 5 9 8 10 18 11 12 8 19 13 20 14 21 15 22 16 23 14 24 25 17 26 17 27 28 1.2886 1.3739 1.4639 1.3815 1.4417 1.4255 1.4353 1.4882 1.42 1.0897 1.4129 1.4125 1.4472 1.0905 1.3986 1.0967 1.4031 1.0952 1.4121 1.0949 1.4118 1.0947 1.4285 1.0957 1.0954 1.4141 1.095 1.4144 1.0949 1.095 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 5 5 6 4 4 5 3 3 8 2 2 3 2 2 11 2 2 8 1 1 4 3 3 13 4 4 14 6 6 15 6 6 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 7 5 9 9 8 10 10 3 18 18 11 12 12 8 19 19 4 7 7 13 20 20 14 21 21 15 22 22 16 23 23 14 24 24 13 25 25 17 26 26 17 27 27 16 28 28 118.4086 123.0917 118.4995 119.7593 119.0692 121.1693 120.555 119.5559 119.889 119.4355 117.1868 123.3018 119.4776 119.4769 121.0446 122.3116 117.3062 120.3203 123.1736 121.9843 114.8386 120.2979 119.2883 120.4136 120.5893 117.2988 122.1117 119.2588 119.9467 120.7758 119.2279 119.8979 120.8643 120.3979 119.9315 119.6706 120.0879 120.2742 119.6378 120.2653 119.5879 120.1412 120.3115 119.5533 120.1331 119.8907 120.0586 120.0504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 7 7 5 5 7 7 5 5 6 6 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 8 8 2 2 12 12 2 2 11 11 2 2 19 19 3 3 20 20 4 4 21 21 6 6 22 22 6 6 23 23 9 9 24 24 11 11 26 26 12 12 27 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 5 5 5 5 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 3 18 3 18 11 12 11 12 8 19 8 19 8 10 8 10 2 18 2 18 13 20 13 20 1 7 1 7 14 21 14 21 15 22 15 22 16 23 16 23 1 4 1 4 14 24 14 24 13 25 13 25 17 26 17 26 17 27 17 27 10 25 10 25 16 28 16 28 15 28 15 179.8199 -3.2439 -0.3557 176.5805 -51.1818 129.1488 128.9856 -50.6838 -0.463 176.6838 179.3612 -3.492 0.0306 179.9751 -179.443 0.5014 0.5529 -176.1861 180.0152 3.2762 -0.4196 179.7007 -179.8856 0.2347 179.9087 -0.764 -0.0355 179.2918 -0.2522 179.8949 179.6926 -0.1603 179.9474 -1.6151 -0.3885 178.049 179.8367 -1.291 0.1726 179.0449 -179.6751 0.9887 3.2619 -176.0742 0.0848 -179.8958 179.9632 -0.0174 -0.0866 -179.9377 179.7591 -0.0921 0.3213 179.4659 -178.1028 1.0418 0.1118 179.5786 -178.7493 0.7175 0.173 -179.9749 -179.8463 0.0057 -0.0431 179.7814 -179.183 0.6415 -0.176 179.9995 -179.6397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,9,11,12,10,5,7,3,6,4,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4s7;s3;s4;s6;s6;s9;s10s13;s11;s12;s15s16;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.510810 0.000000 3.619647 2.373439 0.000000 2.359743 2.747317 1.411764 0.000000 4.040314 1.339220 1.396260 2.412799 0.000000 4.664041 1.423412 3.668946 4.170728 2.376615 0.000000 2.287520 1.338112 2.766230 2.406133 2.348017 2.377019 0.000000 1.284356 2.363099 2.424209 1.400517 2.758041 3.659598 1.387508 0.000000 4.791607 3.664975 1.403808 2.434326 2.447376 4.823719 4.170036 3.706961 0.000000 2.840821 4.151485 2.428413 1.404336 3.694193 5.574884 3.704786 2.450283 2.790947 0.000000 5.834491 2.421806 4.184293 4.995427 2.810037 1.384170 3.579615 4.743705 5.072361 6.362678 0.000000 4.916413 2.421813 4.753834 4.993826 3.579601 1.384005 2.811821 4.177398 5.991511 6.369633 2.415980 0.000000 5.036147 4.802114 2.428762 2.808893 3.716435 6.071863 5.023404 4.209247 1.394897 2.415752 6.418740 7.169026 0.000000 4.234745 4.995727 2.803020 2.432291 4.199025 6.384731 4.837990 3.722405 2.414707 1.395668 6.968646 7.329897 1.392545 0.000000 7.006869 3.696800 5.567236 6.357623 4.181967 2.397160 4.734144 5.997549 6.417317 7.737290 1.394797 2.789804 7.781034 8.358646 0.000000 6.263117 3.696823 6.007105 6.356418 4.733537 2.397033 4.183903 5.560487 7.166035 7.743072 2.789653 1.394896 8.410721 8.662185 2.415992 0.000000 7.189437 4.191224 6.346790 6.938539 4.974248 2.767812 4.975652 6.338603 7.347966 8.342682 2.415798 2.415980 8.678330 9.116004 1.394797 1.394862 0.000000 5.122618 2.098111 2.154243 3.401373 1.084695 2.575740 3.319033 3.841198 2.692536 4.577125 2.502089 3.857573 4.080555 4.846235 3.776603 4.783655 4.751158 0.000000 2.550393 2.091061 3.850304 3.398177 3.315546 2.565662 1.085911 2.155913 5.253900 4.599535 3.847527 2.493195 6.089030 5.818853 4.773464 3.768104 4.741613 4.186928 0.000000 5.752097 4.039839 2.170374 3.425858 2.706936 4.964533 4.815426 4.591108 1.087703 3.878503 4.939975 6.208565 2.144112 3.392796 6.194870 7.247069 7.241121 2.496833 5.876050 0.000000 2.601491 4.829482 3.431435 2.186903 4.594677 6.234032 4.112409 2.734120 3.877757 1.087800 7.139779 6.874340 3.381348 2.125968 8.486434 8.264426 8.982238 5.547018 4.833611 4.964983 0.000000 6.058711 2.700176 3.865851 4.864465 2.604476 2.180107 3.936914 4.885636 4.527857 6.144923 1.085124 3.416488 5.880510 6.571996 2.122569 3.872991 3.378767 2.070542 4.413566 4.262003 7.009700 0.000000 4.382491 2.700431 4.896488 4.861864 3.937730 2.180022 2.607278 3.861632 6.208048 6.158017 3.416511 1.085073 7.257038 7.235767 3.873053 2.122533 3.378812 4.422912 2.065473 6.576463 6.522513 4.345217 0.000000 6.102958 5.769849 3.411845 3.895004 4.597189 6.973574 6.081528 5.295344 2.153661 3.399869 7.191439 8.115345 1.086111 2.151914 8.518343 9.311570 9.489746 4.780103 7.153954 2.463552 4.270083 6.560221 8.253579 0.000000 4.901926 6.055600 3.889274 3.414769 5.285252 7.454536 5.808209 4.601362 3.398803 2.154474 8.051143 8.367476 2.151701 1.086254 9.442245 9.713448 10.194107 5.917273 6.742331 4.286249 2.435621 7.639522 8.220616 2.477825 0.000000 7.936671 4.573623 6.204442 7.117977 4.851676 3.383780 5.679886 6.883625 6.891106 8.461607 2.154676 3.875937 8.267850 8.965932 1.086174 3.399913 2.153575 4.273526 5.781471 6.524498 9.266726 2.434726 4.959133 8.912624 10.042287 0.000000 6.744895 4.573703 6.893604 7.116111 5.679565 3.383673 4.854054 6.199107 8.094344 8.471019 3.875841 2.154760 9.296985 9.462995 3.399966 1.086232 2.153699 5.791691 4.266695 8.224639 8.903922 4.959130 2.434631 10.223007 10.490883 4.296329 0.000000 8.223141 5.277335 7.415683 8.024650 6.035072 3.853923 6.036590 7.407714 8.380649 9.428791 3.400062 3.400194 9.725537 10.193174 2.154064 2.154060 1.086112 5.745802 5.736528 8.217305 10.063585 4.268139 4.268098 10.511752 11.272915 2.480124 2.480147 0.000000 1.2320088 0.2742841 0.2280944 -9.93428 -9.93276 -9.93177 -9.93101 -9.92858 -9.92642 -9.92311 -9.91052 -9.90896 -9.90457 -9.90363 -9.89955 -0.96635 -0.88986 -0.82125 -0.79704 -0.73899 -0.72818 -0.70870 -0.69822 -0.68001 -0.62632 -0.59755 -0.57464 -0.56581 -0.53892 -0.52719 -0.49876 -0.48089 -0.46587 -0.44913 -0.43939 -0.42633 -0.42087 -0.40853 -0.40378 -0.39172 -0.37639 -0.37607 -0.36436 -0.34530 -0.34095 -0.33377 -0.32204 -0.31487 -0.30893 -0.29110 -0.26596 -0.26013 -0.24430 -0.22302 -0.16286 -0.15622 -0.09758 -0.06663 -0.05675 -0.04444 -0.00451 0.04769 0.06412 0.07930 0.08926 0.10691 0.11352 0.11636 0.11986 0.12721 0.13441 0.14247 0.14870 0.16010 0.16752 0.17411 0.19687 0.20104 0.20445 0.21140 0.22526 0.22957 0.23439 0.24502 0.25125 0.25561 0.25887 0.26467 0.26975 0.28250 0.28644 0.30464 0.30871 0.31720 0.32222 0.33065 0.33604 0.34300 0.34832 0.35629 0.36122 0.36408 0.36819 0.37333 0.37674 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H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13248 0.85925 0.96548 0.87090 1.29954 1.04564 1.03467 0.45662 0.25781 0.39027 1.15917 0.83090 0.84564 0.65880 1.02147 1.05117 1.05372 0.07805 0.00077 0.38211 1.17425 0.81372 0.75593 0.40731 0.93069 0.94426 0.78611 -0.12321 -0.27091 0.19536 1.17424 0.81367 0.75969 0.38722 0.94389 0.92895 0.79271 -0.02751 -0.14937 0.22319 1.17411 0.81406 0.74221 0.51303 0.91724 0.88200 0.87430 0.08200 0.19291 0.24316 1.17429 0.81400 0.76909 0.25948 0.81247 0.95041 0.86121 -0.12128 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0.52043 0.24465 0.52006 0.24257 0.51904 0.23894 0.51870 0.23698 0.51895 0.23714 4.6003 -5.4935 -0.5768 7.1884 -76.6110 -102.9261 -102.2749 10.3004 0.4100 -4.3838 17.3263 -8.9887 -8.3375 10.3004 0.4100 -4.3838 24.7629 -62.2041 1.5292 34.7729 -19.2266 -6.3406 2.5574 5.0339 -5.2537 -12.4339 -4148.4931 -1210.3291 -167.3971 18.2607 -20.0430 107.6672 -20.7900 -2.7592 3.1000 -953.8075 -930.2297 -218.3692 -45.2447 19.7895 -7.8025 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,9,11,12,10,5,7,3,6,4,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4s7;s3;s4;s6;s6;s9;s10s13;s11;s12;s15s16;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651924 0.000000 3.734358 2.417548 0.000000 2.444157 2.816815 1.441693 0.000000 4.194286 1.373928 1.425450 2.480016 0.000000 4.839218 1.463903 3.751544 4.280716 2.438127 0.000000 2.393789 1.381535 2.830004 2.473566 2.422602 2.445744 0.000000 1.288575 2.477963 2.544560 1.488232 2.906127 3.800103 1.447168 0.000000 4.922368 3.736920 1.435288 2.479775 2.491943 4.929936 4.265289 3.849166 0.000000 2.904927 4.236539 2.472744 1.419982 3.772885 5.700421 3.786126 2.517409 2.839575 0.000000 5.919804 2.484942 4.368792 5.127225 3.003628 1.412909 3.579005 4.842647 5.329524 6.509936 0.000000 5.231440 2.484609 4.787250 5.124007 3.572085 1.412531 3.006060 4.396226 6.006493 6.515600 2.459679 0.000000 5.144898 4.875504 2.457969 2.841849 3.765390 6.181025 5.115073 4.330040 1.398608 2.453309 6.651377 7.206362 0.000000 4.307236 5.080256 2.845516 2.452092 4.270887 6.509189 4.925246 3.809152 2.453248 1.403089 7.163342 7.429270 1.428457 0.000000 7.125161 3.775407 5.748259 6.505566 4.353464 2.437356 4.769031 6.120691 6.663458 7.900810 1.412116 2.831633 8.011781 8.561888 0.000000 6.565371 3.774585 6.071160 6.502558 4.762025 2.436387 4.356004 5.774303 7.214663 7.905015 2.830629 1.411817 8.476681 8.784629 2.448151 0.000000 7.405357 4.279304 6.477431 7.096114 5.079592 2.815402 5.084796 6.514909 7.500236 8.515811 2.450798 2.451397 8.833437 9.288432 1.414052 1.414388 0.000000 5.279357 2.107923 2.219274 3.489244 1.089736 2.588700 3.378714 3.992217 2.785421 4.684973 2.764811 3.735358 4.175980 4.960190 3.980438 4.704674 4.806859 0.000000 2.685149 2.116647 3.917419 3.482288 3.379079 2.600665 1.090530 2.208390 5.352431 4.704551 3.744711 2.770645 6.191640 5.924599 4.714536 3.986235 4.815463 4.223670 0.000000 5.884596 4.088873 2.191542 3.471917 2.722316 5.042379 4.896453 4.731918 1.096689 3.936260 5.224090 6.155679 2.170669 3.450691 6.458985 7.231095 7.364803 2.564761 5.954093 0.000000 2.544737 4.850751 3.449042 2.154606 4.632271 6.293476 4.109762 2.682700 3.934359 1.095206 7.191136 6.985007 3.461046 2.191309 8.557362 8.384857 9.086879 5.616341 4.857339 5.030985 0.000000 5.997349 2.699740 4.058707 4.927248 2.833756 2.177079 3.818168 4.872731 4.855167 6.224814 1.094915 3.447417 6.151921 6.746395 2.185218 3.925180 3.447124 2.528802 4.173161 4.690697 6.971587 0.000000 4.752322 2.698346 4.810439 4.920490 3.812609 2.176041 2.828476 4.068037 6.077225 6.234288 3.447090 1.094705 7.157764 7.229318 3.926159 2.185711 3.448106 4.167864 2.522642 6.361011 6.595530 4.344308 0.000000 6.217455 5.852778 3.452038 3.937474 4.653248 7.091025 6.183882 5.425625 2.164690 3.441419 7.456843 8.139178 1.095683 2.188730 8.780309 9.364981 9.652830 4.886046 7.265825 2.500504 4.366279 6.893247 8.126753 0.000000 4.972850 6.151396 3.940883 3.445759 5.366282 7.589925 5.906542 4.688210 3.439444 2.172158 8.248874 8.484352 2.188151 1.095413 9.650376 9.851519 10.376885 6.039413 6.862981 4.348258 2.537576 7.810420 8.237393 2.512533 0.000000 8.003300 4.654788 6.423413 7.267301 5.065062 3.429360 5.684119 6.980990 7.207085 8.626615 2.172531 3.926536 8.558322 9.197933 1.094952 3.441569 2.180226 4.571817 5.666036 6.894800 9.323803 2.513090 5.021083 9.253091 10.275949 0.000000 7.107542 4.653752 6.928508 7.262731 5.677571 3.428211 5.064937 6.438780 8.090564 8.633635 3.925505 2.171834 9.316053 9.561968 3.441427 1.094887 2.180387 5.657725 4.573368 8.137067 9.042940 5.020053 2.513503 10.215841 10.607975 4.348247 0.000000 8.446169 5.374351 7.555579 8.191159 6.149022 3.910450 6.153421 7.590479 8.542088 9.610858 3.442292 3.442621 9.889712 10.374803 2.179420 2.179633 1.095048 5.811437 5.818514 8.350854 10.176552 4.352581 4.353421 10.684095 11.464735 2.512380 2.512405 0.000000 1.1661135 0.2591242 0.2210573 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 6973 LenP2D= 23457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.57D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.878297309464 -706.877721644907 0.000575664557 -706.872619153704 0.005102491203 -705.261659835768 1.610959317936 -705.261680924966 -0.000021089198 -705.356002438087 -0.094321513122 -704.781186764609 0.574815673478 -699.298484051998 5.482702712611 -706.530857760203 -7.232373708206 -706.497531090030 0.033326670173 -707.192442716600 -0.694911626570 -707.182161571668 0.010281144931 -707.178290512081 0.003871059588 -707.200460918033 -0.022170405952 -707.201127955734 -0.000667037701 -707.201184067319 -0.000056111585 -707.201193819751 -0.000009752432 -707.201194485104 -0.000000665352 -707.201194763624 -0.000000278520 -707.201194775551 -0.000000011928 -707.201194779264 -0.000000003713 -707.201194779547 -0.000000000283 -707.201194779625 -0.000000000078 -707.201194779654 -0.000000000029 -707.201194780 24 7.050592366903e+02 -3.791341247248e+03 1.306086328098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80988260e+00 -2.16130469e+00 -2.26937877e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 6 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 -0.013445453 0.022554224 0.002621109 0.015228689 -0.008254413 -0.000659039 -0.000907018 -0.002040117 0.001029772 -0.033088233 -0.024727979 -0.002500406 -0.002030730 -0.034110947 -0.004720772 -0.006789917 -0.000436486 -0.000540999 0.022934925 0.013192930 0.002888626 -0.003388404 0.058830123 0.004431175 -0.012284061 -0.017155848 -0.002293980 -0.015212134 0.003777298 0.000496073 0.010195513 -0.018168983 0.010240710 0.013892685 0.015368514 -0.010559654 0.008053516 -0.019962192 -0.002005334 -0.008734691 0.014697635 0.001550427 0.004397667 -0.007273585 0.002418719 0.006158754 0.005461838 -0.002459980 0.014878987 -0.001813052 -0.000252543 0.003668229 -0.000162136 -0.001153654 -0.002204842 0.001426800 0.001139770 0.004309398 -0.004995051 -0.000515904 0.006774540 0.007750697 0.000789815 -0.007011035 -0.000995662 0.001502986 -0.006789944 0.002944964 -0.000998748 -0.003340064 -0.005671772 -0.000556850 -0.006089012 0.001212980 0.000056242 0.001764137 -0.005092511 0.002340686 0.002811266 0.004463861 -0.002265212 0.006247231 -0.000821130 -0.000023035 0.058830123 0.011720050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -707.225765068098 -707.225815698079 -0.000050629981 -707.225807420064 0.000008278016 -707.225816397813 -0.000008977749 -707.225816625987 -0.000000228174 -707.225816742166 -0.000000116180 -707.225816754373 -0.000000012207 -707.225816754647 -0.000000000274 -707.225816754695 -0.000000000048 -707.225816754705 -0.000000000009 -707.225816755 10 7.036542170619e+02 -3.743338296046e+03 1.282984270906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 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 -18.699480 -14.106699 -9.981252 -9.955067 -9.950198 -9.940754 -9.939583 -9.937772 -9.937128 -9.935628 -9.935206 -9.931769 -9.916083 -9.914312 -9.914085 -9.910359 -9.903291 -0.939616 -0.891011 -0.808865 -0.785262 -0.726273 -0.713822 -0.703329 -0.689221 -0.672897 -0.614701 -0.586913 -0.571345 -0.560584 -0.536695 -0.514802 -0.486178 -0.476255 -0.466778 -0.443563 -0.432225 -0.420954 -0.407886 -0.400840 -0.393458 -0.392791 -0.376190 -0.371865 -0.355897 -0.348019 -0.338743 -0.327701 -0.325732 -0.313647 -0.304417 -0.297217 -0.261458 -0.258127 -0.243840 -0.225162 -0.168278 -0.167224 -0.096703 -0.069436 -0.062318 -0.054265 -0.013450 0.037186 0.061738 0.065667 0.087174 0.099337 0.110117 0.112269 0.114576 0.118784 0.130824 0.133127 0.134889 0.147437 0.150380 0.161999 0.178762 0.186978 0.191924 0.199814 0.214562 0.220613 0.226874 0.229850 0.240705 0.243689 0.260673 0.263883 0.268037 0.277149 0.287709 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15.956112 15.953981 15.953221 15.954562 15.955880 15.952798 15.955861 15.954249 1.927389 2.552118 1.528218 1.538072 1.600446 1.627865 1.687497 1.718358 1.665169 1.619580 1.535155 1.560275 1.583837 1.528758 1.261150 1.308247 1.367424 1.337168 1.345753 1.333248 1.265965 1.196762 1.419834 1.304036 1.426942 1.283622 1.327504 1.018525 1.442072 1.276939 1.847511 1.330015 1.537789 1.366815 1.759480 1.170643 1.146001 1.266000 1.300152 2.351029 1.678136 1.602349 1.389878 1.560871 1.502412 1.573471 1.793120 1.539418 1.683909 1.303368 1.359336 1.201825 1.431743 1.427142 1.272020 1.512272 1.305837 1.431233 1.525937 1.515387 1.385018 1.575972 1.269989 1.358899 1.143875 1.271481 1.117778 1.241779 1.687796 1.197121 1.393880 1.426704 1.376593 1.790669 1.237660 1.669451 1.528784 1.432701 1.400392 1.450018 2.057002 1.691670 1.706532 1.951943 1.657654 1.671840 1.626616 1.728863 1.573088 1.877288 1.768193 1.753247 1.899201 1.581848 1.815418 1.928945 1.797938 1.788439 2.033802 2.417640 1.986064 1.633526 2.012873 1.934823 1.907719 1.930454 1.708864 2.562421 2.331962 2.497222 1.823046 2.176677 2.416637 2.130685 3.227309 2.050675 2.782469 2.469971 1.900211 2.293375 2.447894 2.528390 2.598726 2.578998 2.440937 2.075024 2.616214 2.534769 2.595283 2.606006 2.891845 2.812369 2.926018 2.813902 2.917684 2.845603 2.922078 2.938127 2.899300 3.087915 2.942327 2.895617 2.937563 2.645296 2.628511 2.861198 2.517186 2.808147 2.759424 2.788226 2.814953 2.686052 2.792236 2.846551 3.007181 2.882257 3.870405 5.225631 57.409495 57.409207 57.409468 57.407293 57.406250 57.405965 57.403841 57.393553 57.404913 57.395764 57.399505 57.398033 57.390979 57.381933 57.380359 80.070803 105.842965 7.036542170619D+02 PT1628.300S 2017-07-17T12:04:15.000+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 O N C 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 -0.312663 -0.081801 0.386500 0.153320 -0.435019 0.513472 -0.407770 0.090675 -0.402851 -0.360883 -0.371243 -0.370790 -0.241906 -0.232315 -0.242173 -0.241899 -0.237163 0.264866 0.279720 0.230298 0.283364 0.261341 0.272384 0.234913 0.237378 0.242019 0.244320 0.243906 0.00000 -9.94075 -9.93958 -9.93777 -9.93713 -9.93563 -9.93521 -9.93177 -9.91608 -9.91431 -9.91409 -9.91036 -9.90329 -0.93962 -0.89101 -0.80887 -0.78526 -0.72627 -0.71382 -0.70333 -0.68922 -0.67290 -0.61470 -0.58691 -0.57134 -0.56058 -0.53670 -0.51480 -0.48618 -0.47625 -0.46678 -0.44356 -0.43222 -0.42095 -0.40789 -0.40084 -0.39346 -0.39279 -0.37619 -0.37186 -0.35590 -0.34802 -0.33874 -0.32770 -0.32573 -0.31365 -0.30442 -0.29722 -0.26146 -0.25813 -0.24384 -0.22516 -0.16828 -0.16722 -0.09670 -0.06944 -0.06232 -0.05426 -0.01345 0.03719 0.06174 0.06567 0.08717 0.09934 0.11012 0.11227 0.11458 0.11878 0.13082 0.13313 0.13489 0.14744 0.15038 0.16200 0.17876 0.18698 0.19192 0.19981 0.21456 0.22061 0.22687 0.22985 0.24071 0.24369 0.26067 0.26388 0.26804 0.27715 0.28771 0.29540 0.30445 0.31409 0.32225 0.32473 0.32894 0.33696 0.34335 0.34679 0.34990 0.35095 0.36118 0.36198 0.36942 0.37188 0.37650 0.38679 0.39320 0.39357 0.39615 0.40725 0.41373 0.41823 0.43118 0.44058 0.44522 0.45042 0.46115 0.46371 0.47541 0.50313 0.50878 0.52124 0.53066 0.55356 0.57094 0.57933 0.58728 0.59584 0.61051 0.62036 0.63335 0.63452 0.66632 0.66973 0.67698 0.70303 0.71732 0.73821 0.78609 0.81224 0.83031 0.85343 0.85943 0.88451 0.89564 0.90657 0.93678 0.94604 0.95424 0.96846 0.98292 0.99117 1.01312 1.02773 1.03463 1.06172 1.08557 1.13213 1.14095 1.15546 1.17560 1.21002 1.22441 1.23961 1.27738 1.30263 1.37798 1.44636 1.46315 1.50297 1.73046 22.25190 22.34346 22.48683 22.50197 22.52872 22.56416 22.57559 22.60184 22.62845 22.64001 22.66558 22.70656 22.70740 22.74091 22.77638 31.47014 41.60641 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 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 -18.69948 -14.10670 -9.98125 -9.95507 -9.95020 -9.94075 -9.93958 -9.93777 -9.93713 -9.93563 -9.93521 -9.93177 -9.91608 -9.91431 -9.91409 -9.91036 -9.90329 -0.93962 -0.89101 -0.80887 -0.78526 -0.72627 -0.71382 -0.70333 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0.08481 0.38994 -0.20750 -0.06318 0.14652 0.15582 -0.03368 -0.71076 0.16013 -0.02450 0.39023 0.10539 0.92877 0.12945 0.66700 0.39959 0.02587 0.01288 0.10051 0.15582 2.25994 0.46548 -0.81393 0.22925 0.10100 2.90987 1.96634 0.27196 -0.01742 -0.41861 0.07993 -1.98543 -0.01257 -1.30067 -0.06370 -0.06126 0.05293 0.01609 0.14404 -0.00093 0.01123 -0.00330 0.00320 -0.00918 -0.00032 0.00180 -0.00153 -0.00975 -0.04756 0.00037 -0.04388 -0.00201 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85920 0.96964 0.87180 1.27782 1.05130 1.03908 0.44140 0.26272 0.38725 1.15927 0.83092 0.83927 0.71593 0.99556 1.02609 1.05043 0.09571 0.05015 0.37755 1.17433 0.81381 0.75262 0.46408 0.91098 0.92099 0.78607 -0.12539 -0.26313 0.18456 1.17436 0.81377 0.75297 0.47769 0.92605 0.89640 0.77771 -0.03393 -0.16095 0.21895 1.17424 0.81411 0.74602 0.53450 0.90179 0.86259 0.85890 0.08401 0.19028 0.24634 1.17438 0.81404 0.76429 0.34527 0.78820 0.90954 0.87523 -0.13189 -0.00058 0.03176 1.17433 0.81406 0.75389 0.53467 0.94329 0.81333 0.84248 0.13490 0.11974 0.25687 1.17447 0.81386 0.77498 0.33049 0.90458 0.86905 0.75485 0.05033 0.06520 0.18760 1.17437 0.81403 0.75113 0.55530 0.92407 0.91556 0.77331 0.07951 0.15030 0.24889 1.17439 0.81400 0.75554 0.55382 0.91676 0.95049 0.74184 0.08619 0.15505 0.21368 1.17438 0.81406 0.75353 0.54495 0.93009 0.85952 0.82931 0.06871 0.18633 0.19716 1.17438 0.81406 0.75406 0.54757 0.92291 0.87002 0.82521 0.04550 0.20808 0.19465 1.17442 0.81414 0.75612 0.52986 0.92631 0.92028 0.75593 0.03553 0.08571 0.23576 1.17442 0.81414 0.75519 0.53588 0.94390 0.90199 0.75546 0.15460 -0.03360 0.23214 1.17442 0.81414 0.75635 0.53354 0.91147 0.86868 0.82280 -0.00220 0.16002 0.17446 1.17442 0.81413 0.75656 0.53454 0.91668 0.86325 0.82276 0.03018 0.12217 0.17843 1.17443 0.81416 0.75724 0.53988 0.94347 0.84804 0.80894 0.14106 0.07633 0.12799 0.51355 0.21029 0.50955 0.20975 0.51548 0.25754 0.50867 0.20874 0.51226 0.22248 0.51137 0.21653 0.51584 0.25508 0.51553 0.25266 0.51449 0.24772 0.51431 0.24651 0.51455 0.24637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C 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 -0.292743 -0.140889 0.381084 0.156970 -0.412774 0.429762 -0.387563 0.074570 -0.386475 -0.361758 -0.358019 -0.356445 -0.234052 -0.234114 -0.213657 -0.213127 -0.231523 0.276165 0.280692 0.226985 0.282595 0.265263 0.272103 0.229084 0.231811 0.237794 0.239178 0.239082 0.00000 1.86812030e+00 -2.11225921e+00 -4.68670587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7483 -5.3688 -1.1912 7.2656 -76.5526 -104.7287 -101.3589 9.7838 1.5336 -6.0625 17.6608 -10.5153 -7.1455 9.7838 1.5336 -6.0625 34.3664 -59.1567 -4.0925 28.5498 -24.5088 -11.9452 11.7704 1.7231 -14.7333 -15.4958 -4308.7118 -1201.4353 -257.9085 20.4616 -21.4731 124.6609 -62.7886 -4.2526 -43.5173 -1015.7165 -955.4463 -224.2063 -68.3563 42.1123 1.1150 0 -707.2258168 5.203E-9 5.927E-5 13.130348,-7.8178457,-5.3125023,7.2739943,1.1401951,-4.5073313 C01 [X(C15H11N1O1)] 1.8681203 -2.1122592 -0.4686706 @ -0.000027443 0.000143982 -0.000004181 0.000026751 -0.000110689 -0.000017232 0.000015371 -0.000150593 -0.000019520 -0.000173626 0.000297741 0.000017970 0.000027879 -0.000025345 -0.000035180 0.000061147 -0.000018366 0.000003575 0.000041640 0.000065714 -0.000049170 -0.000033360 -0.000167212 0.000150895 0.000055698 0.000017737 0.000000806 0.000021019 -0.000065416 -0.000046294 -0.000000844 -0.000015486 0.000004903 0.000010469 0.000039051 -0.000026786 -0.000064992 0.000023196 0.000012365 0.000003031 -0.000085042 -0.000015648 0.000001349 0.000021767 -0.000020794 -0.000010837 -0.000027431 0.000025036 0.000091971 -0.000010880 -0.000013054 -0.000009577 -0.000028170 0.000013071 -0.000018769 0.000053315 -0.000007128 0.000015167 -0.000014877 -0.000009252 0.000030537 0.000032287 0.000020750 -0.000001100 -0.000006976 0.000028640 -0.000018013 0.000013419 -0.000011992 0.000004038 -0.000018791 -0.000013433 -0.000014262 0.000030075 0.000013047 -0.000018368 -0.000033732 0.000010780 -0.000017523 0.000041649 -0.000014084 0.000002645 -0.000000928 0.000001907 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,9,11,12,10,5,7,3,6,4,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4s7;s3;s4;s6;s6;s9;s10s13;s11;s12;s15s16;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000143348 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,9,11,12,10,5,7,3,6,4,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4s7;s3;s4;s6;s6;s9;s10s13;s11;s12;s15s16;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17037.inp" -scrdir="/scratch/" chk=000143348-Freq.chk nprocshared=4 mem=7GB #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 000143348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000298 0.000062 0.020762 0.007785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.698611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.4739582135 192 452 192 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,9,11,12,10,5,7,3,6,4,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4s7;s3;s4;s6;s6;s9;s10s13;s11;s12;s15s16;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651924 0.000000 3.734358 2.417547 0.000000 2.444157 2.816815 1.441694 0.000000 4.194286 1.373928 1.425450 2.480016 0.000000 4.839218 1.463903 3.751543 4.280716 2.438128 0.000000 2.393788 1.381536 2.830004 2.473566 2.422603 2.445745 0.000000 1.288575 2.477962 2.544560 1.488231 2.906127 3.800103 1.447168 0.000000 4.922368 3.736919 1.435288 2.479775 2.491942 4.929936 4.265289 3.849166 0.000000 2.904927 4.236539 2.472745 1.419982 3.772886 5.700422 3.786126 2.517410 2.839576 0.000000 5.919805 2.484943 4.368791 5.127225 3.003629 1.412909 3.579006 4.842647 5.329524 6.509936 0.000000 5.231440 2.484609 4.787250 5.124007 3.572085 1.412531 3.006061 4.396226 6.006493 6.515601 2.459680 0.000000 5.144898 4.875503 2.457969 2.841850 3.765390 6.181025 5.115073 4.330041 1.398608 2.453309 6.651377 7.206362 0.000000 4.307237 5.080256 2.845517 2.452093 4.270888 6.509190 4.925246 3.809153 2.453249 1.403089 7.163343 7.429271 1.428457 0.000000 7.125161 3.775407 5.748258 6.505566 4.353464 2.437356 4.769031 6.120691 6.663457 7.900810 1.412116 2.831633 8.011781 8.561888 0.000000 6.565370 3.774585 6.071159 6.502558 4.762025 2.436386 4.356004 5.774303 7.214663 7.905015 2.830629 1.411816 8.476681 8.784629 2.448151 0.000000 7.405356 4.279304 6.477430 7.096114 5.079592 2.815402 5.084796 6.514909 7.500236 8.515812 2.450798 2.451397 8.833437 9.288432 1.414052 1.414387 0.000000 5.279357 2.107923 2.219273 3.489244 1.089736 2.588700 3.378714 3.992218 2.785420 4.684973 2.764811 3.735359 4.175980 4.960190 3.980438 4.704674 4.806859 0.000000 2.685149 2.116647 3.917419 3.482288 3.379079 2.600665 1.090529 2.208390 5.352431 4.704551 3.744711 2.770645 6.191640 5.924599 4.714536 3.986235 4.815463 4.223670 0.000000 5.884596 4.088872 2.191542 3.471917 2.722316 5.042379 4.896453 4.731918 1.096688 3.936261 5.224090 6.155679 2.170670 3.450692 6.458985 7.231095 7.364803 2.564761 5.954092 0.000000 2.544737 4.850751 3.449042 2.154606 4.632270 6.293476 4.109761 2.682699 3.934360 1.095206 7.191136 6.985007 3.461046 2.191309 8.557361 8.384856 9.086879 5.616341 4.857338 5.030985 0.000000 5.997349 2.699739 4.058707 4.927248 2.833756 2.177078 3.818169 4.872731 4.855167 6.224815 1.094914 3.447417 6.151922 6.746396 2.185217 3.925179 3.447124 2.528802 4.173160 4.690697 6.971587 0.000000 4.752322 2.698347 4.810439 4.920490 3.812609 2.176041 2.828476 4.068036 6.077225 6.234288 3.447090 1.094705 7.157765 7.229318 3.926159 2.185711 3.448106 4.167864 2.522642 6.361011 6.595529 4.344307 0.000000 6.217454 5.852777 3.452037 3.937474 4.653248 7.091025 6.183881 5.425624 2.164690 3.441419 7.456842 8.139178 1.095683 2.188729 8.780308 9.364980 9.652829 4.886045 7.265824 2.500504 4.366278 6.893247 8.126752 0.000000 4.972849 6.151396 3.940884 3.445759 5.366282 7.589925 5.906541 4.688210 3.439445 2.172158 8.248873 8.484352 2.188151 1.095413 9.650375 9.851518 10.376885 6.039413 6.862980 4.348258 2.537575 7.810420 8.237392 2.512533 0.000000 8.003300 4.654789 6.423412 7.267302 5.065063 3.429360 5.684120 6.980990 7.207084 8.626616 2.172531 3.926536 8.558323 9.197934 1.094952 3.441569 2.180227 4.571818 5.666036 6.894800 9.323803 2.513090 5.021083 9.253091 10.275949 0.000000 7.107542 4.653753 6.928509 7.262731 5.677572 3.428211 5.064938 6.438781 8.090564 8.633635 3.925505 2.171835 9.316053 9.561969 3.441428 1.094888 2.180388 5.657726 4.573368 8.137068 9.042940 5.020053 2.513504 10.215841 10.607975 4.348248 0.000000 8.446169 5.374351 7.555579 8.191160 6.149022 3.910450 6.153422 7.590479 8.542088 9.610858 3.442292 3.442621 9.889713 10.374804 2.179420 2.179633 1.095048 5.811438 5.818514 8.350855 10.176552 4.352581 4.353421 10.684095 11.464735 2.512381 2.512405 0.000000 C15H11NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,15,16,13,14,9,11,12,10,5,7,3,6,4,8,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:28O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s2s3;s2;s2;s1s4s7;s3;s4;s6;s6;s9;s10s13;s11;s12;s15s16;s5;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1661133 0.2591242 0.2210573 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 6973 LenP2D= 23457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.57D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.923439576170 -706.908996987673 0.014442588496 -706.919211588302 -0.010214600628 -705.237431016037 1.681780572264 -707.150062546657 -1.912631530619 -707.176005109833 -0.025942563177 -707.220689565337 -0.044684455504 -707.224753355942 -0.004063790605 -707.225569360784 -0.000816004841 -707.225669772789 -0.000100412005 -707.225692155025 -0.000022382236 -707.225699200092 -0.000007045067 -707.225809560992 -0.000110360900 -707.225809128092 0.000000432900 -707.225809806327 -0.000000678235 -707.225809831088 -0.000000024762 -707.225809961378 -0.000000130290 -707.225809972924 -0.000000011546 -707.225809973379 -0.000000000455 -707.225809973495 -0.000000000116 -707.225809973481 0.000000000015 -707.225809973 21 7.036543158187e+02 -3.743338416159e+03 1.282984332153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.93D-15 1.15D-09 XBig12= 1.03D+03 2.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.93D-15 1.15D-09 XBig12= 4.08D+02 3.19D+00. 84 vectors produced by pass 2 Test12= 8.93D-15 1.15D-09 XBig12= 2.64D+00 1.59D-01. 84 vectors produced by pass 3 Test12= 8.93D-15 1.15D-09 XBig12= 1.47D-03 4.21D-03. 72 vectors produced by pass 4 Test12= 8.93D-15 1.15D-09 XBig12= 3.26D-07 6.88D-05. 14 vectors produced by pass 5 Test12= 8.93D-15 1.15D-09 XBig12= 2.80D-11 6.45D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.15D-09 XBig12= 3.21D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.656 -9.940 180.827 -0.165 4.983 86.646 522.978 -38.563 543.265 0.214 -3.321 155.129 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1637.700S 2017-07-17T12:11:15.000+02:00 -18.69948 -14.10669 -9.98125 -9.95507 -9.95020 -9.94075 -9.93958 -9.93777 -9.93713 -9.93563 -9.93520 -9.93177 -9.91608 -9.91431 -9.91408 -9.91036 -9.90329 -0.93961 -0.89101 -0.80886 -0.78526 -0.72627 -0.71382 -0.70333 -0.68922 -0.67290 -0.61470 -0.58691 -0.57134 -0.56058 -0.53669 -0.51480 -0.48618 -0.47625 -0.46678 -0.44356 -0.43222 -0.42095 -0.40789 -0.40084 -0.39346 -0.39279 -0.37619 -0.37186 -0.35589 -0.34802 -0.33874 -0.32770 -0.32573 -0.31365 -0.30442 -0.29722 -0.26146 -0.25813 -0.24384 -0.22516 -0.16828 -0.16722 -0.09670 -0.06944 -0.06232 -0.05427 -0.01345 0.03719 0.06175 0.06567 0.08718 0.09934 0.11012 0.11227 0.11457 0.11879 0.13082 0.13313 0.13489 0.14744 0.15038 0.16200 0.17876 0.18698 0.19192 0.19982 0.21456 0.22061 0.22687 0.22986 0.24070 0.24369 0.26069 0.26389 0.26804 0.27717 0.28771 0.29541 0.30445 0.31409 0.32226 0.32473 0.32894 0.33698 0.34334 0.34679 0.34991 0.35098 0.36119 0.36199 0.36943 0.37188 0.37653 0.38682 0.39320 0.39358 0.39616 0.40725 0.41374 0.41825 0.43118 0.44058 0.44522 0.45043 0.46115 0.46372 0.47542 0.50314 0.50878 0.52124 0.53065 0.55357 0.57094 0.57934 0.58727 0.59583 0.61051 0.62035 0.63333 0.63453 0.66631 0.66974 0.67697 0.70303 0.71730 0.73819 0.78609 0.81224 0.83032 0.85343 0.85943 0.88451 0.89564 0.90656 0.93678 0.94604 0.95422 0.96847 0.98292 0.99117 1.01315 1.02773 1.03463 1.06172 1.08558 1.13214 1.14095 1.15546 1.17557 1.21002 1.22441 1.23962 1.27738 1.30264 1.37800 1.44637 1.46316 1.50298 1.73046 22.25190 22.34346 22.48683 22.50197 22.52872 22.56416 22.57559 22.60184 22.62845 22.64002 22.66558 22.70656 22.70740 22.74092 22.77638 31.47014 41.60641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N C 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 -0.292743 -0.140854 0.381081 0.156983 -0.412734 0.429766 -0.387572 0.074515 -0.386476 -0.361777 -0.358054 -0.356466 -0.234059 -0.234116 -0.213661 -0.213132 -0.231494 0.276169 0.280717 0.226980 0.282596 0.265271 0.272115 0.229090 0.231809 0.237792 0.239192 0.239063 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 O N C C C C C C C C C C C C C C C -0.292743 -0.140854 0.381081 0.156983 -0.136565 0.429766 -0.106855 0.074515 -0.159496 -0.079180 -0.092783 -0.084351 -0.004969 -0.002307 0.024131 0.026060 0.007568 0.00000 -1.88578535e+00 -2.12416338e+00 3.21072301e-01 2.82656492e+02 -9.93994424e+00 1.80826835e+02 -1.65298203e-01 4.98276735e+00 8.66463652e+01 -9.8200 -5.6513 0.0002 0.0007 0.0008 3.7501 38.7191 56.5773 86.6900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6167 56.5610 86.6869 121.1283 177.2437 222.9513 249.3473 266.7673 291.3574 346.5788 407.5542 427.8580 454.8056 486.9301 515.4440 524.4928 581.0401 592.6909 606.7976 626.3974 649.8828 663.1151 698.0385 727.9896 735.8422 763.7340 772.7039 793.2172 809.3462 844.5148 849.6490 886.4471 920.9283 930.3376 975.5933 977.3861 989.2356 999.8652 1005.8139 1016.3842 1024.7001 1064.3257 1083.8577 1098.1361 1136.7675 1169.6376 1176.1341 1184.6087 1209.5038 1250.3727 1256.9755 1297.0898 1315.3532 1356.3232 1385.0332 1399.9432 1411.5242 1430.2022 1447.0214 1469.0675 1478.8608 1506.4579 1543.7283 1567.6334 1601.5699 1607.0753 1618.6676 3122.0602 3136.9106 3137.8001 3145.9158 3151.8683 3155.5224 3164.4026 3165.7902 3175.9656 3199.3055 3206.0806 4.2314 4.8285 4.9354 5.5841 4.3793 4.7321 5.9925 5.3805 6.1663 4.7087 2.8873 3.3950 4.4401 7.0743 3.9554 4.7139 7.5396 4.4055 5.4768 3.2782 3.4327 6.5625 2.0899 1.3966 3.5717 1.8368 1.8910 1.6325 1.9744 2.5552 1.6576 1.5214 2.2750 2.1977 1.3667 1.3874 5.9299 1.3198 1.3357 2.6376 2.1705 2.8654 1.5486 2.6043 1.7021 1.0853 1.0525 1.1133 2.0378 1.8144 1.8298 2.4139 1.3214 2.2148 8.1659 8.3111 3.9807 2.3570 2.3538 3.0507 2.3429 7.2191 4.4418 7.2885 6.7424 6.1287 6.4272 1.0864 1.0893 1.0855 1.0887 1.0943 1.0928 1.0972 1.1000 1.1018 1.0912 1.0942 0.0037 0.0091 0.0219 0.0483 0.0811 0.1386 0.2195 0.2256 0.3084 0.3332 0.2826 0.3662 0.5411 0.9883 0.6192 0.7640 1.4997 0.9118 1.1881 0.7578 0.8542 1.7002 0.6000 0.4361 1.1395 0.6313 0.6652 0.6052 0.7620 1.0737 0.7050 0.7044 1.1368 1.1207 0.7664 0.7809 3.4190 0.7774 0.7961 1.6054 1.3428 1.9125 1.0718 1.8504 1.2959 0.8748 0.8578 0.9205 1.7564 1.6713 1.7034 2.3928 1.3470 2.4006 9.2295 9.5969 4.6729 2.8406 2.9039 3.8791 3.0189 9.6527 6.2366 10.5531 10.1895 9.3258 9.9217 6.2390 6.3157 6.2969 6.3481 6.4049 6.4110 6.4731 6.4955 6.5478 6.5807 6.6269 1.0046 0.0675 0.6465 2.5241 0.7015 0.0595 3.1489 0.5272 2.3566 1.3465 0.0015 3.6404 1.6341 0.7877 4.9013 17.7004 3.3681 6.1082 2.8796 4.0609 0.5655 2.4964 35.0493 3.5499 2.4109 48.7332 52.4205 58.0576 60.6882 2.2435 2.2225 0.3781 3.9950 1.8709 2.4002 0.5819 2.6518 0.0524 1.1909 6.4050 14.2304 12.7838 11.5341 20.9863 17.3773 0.0329 0.0444 0.2573 38.7808 2.8266 3.8985 6.8277 0.2243 4.7298 9.4961 20.1594 26.4192 11.3207 28.9029 2.2210 63.4276 148.8373 45.0152 149.5695 2.6852 17.8439 3.4884 2.2202 14.1954 0.9190 4.0173 12.5226 18.0024 11.8045 35.3357 13.0581 2.6983 0.0564 8 7 6 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 0.00 0.02 0.15 0.00 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 0.07 0.00 0.01 0.09 0.00 -0.01 -0.08 0.00 0.00 -0.02 0.03 -0.15 0.17 -0.05 0.15 -0.17 0.00 -0.02 -0.12 0.00 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