Gaussian 09 GINC-KIMIK2066 CBGUSER 000142128 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,2,6,8,5,3,4,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s3s4;s1s4;s1s3;s4;s5;s5;s7;s9;s12s13;s10;s11;s15s16;s2;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6963.inp" -scrdir="/scratch/" chk=000142128.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 000142128 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 14 12 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 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 8 3 5 18 19 6 8 6 7 9 10 11 20 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 1.3464 1.3525 1.4864 1.5198 1.0989 1.0989 1.3875 1.3801 1.4014 1.4105 1.4051 1.381 1.3808 1.0882 1.3922 1.0858 1.392 1.0878 1.3948 1.0859 1.3949 1.0859 1.3969 1.0884 1.3893 1.0857 1.0862 1.3948 1.0862 1.395 1.0861 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|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 7 3 3 3 5 5 18 2 2 6 6 6 7 2 2 10 3 3 4 1 1 4 1 1 3 4 4 13 5 5 15 5 5 16 7 7 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 2 2 2 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 8 5 18 19 18 19 19 6 8 8 7 9 9 10 11 11 4 20 20 4 12 12 3 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 118.2301 113.222 110.1291 110.1012 109.4715 109.4589 104.0586 121.203 121.2578 117.5391 118.0776 121.581 120.3414 118.9883 118.9917 122.0201 120.1971 119.811 119.9919 121.8506 120.0979 118.0515 124.1055 114.425 121.4694 120.3943 120.6268 118.9789 118.995 121.5141 119.4909 118.9977 121.5255 119.4768 121.622 119.7934 118.5846 119.5741 120.1903 120.2356 120.0167 119.9166 120.0667 119.9974 120.0123 119.9904 119.9896 120.0075 120.0029 120.0003 120.0084 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 8 8 7 7 5 5 18 18 19 19 3 3 18 18 19 19 2 2 8 8 2 2 6 6 7 7 9 9 6 6 9 9 6 6 7 7 2 2 11 11 2 2 10 10 1 1 4 4 4 4 22 22 5 5 23 23 5 5 24 24 7 7 25 25 9 9 26 26 10 10 28 28 11 11 29 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 4 12 3 21 6 8 6 8 6 8 10 11 10 11 10 11 4 20 4 20 1 21 1 21 3 20 3 20 1 12 1 12 13 22 13 22 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 30 -0.0084 -179.9992 -0.0162 -179.9417 89.9925 -89.9975 -32.9352 147.0748 -147.1171 32.893 90.008 -89.9873 -146.7013 33.3034 -33.2372 146.7675 -179.9874 0.0535 0.003 -179.9562 -179.9908 -0.0704 0.0189 179.9393 -0.0253 179.9338 179.9872 -0.0537 0.0286 -179.9804 -179.9837 0.0073 179.9955 -0.02 0.0082 179.9928 -179.9768 0.0369 0.0183 -179.9679 179.9886 -0.0372 -0.0066 179.9677 179.9895 -0.0138 -0.0016 179.9951 -0.0295 179.9971 179.9857 0.0122 -0.0183 179.9923 179.9683 -0.0211 -0.0052 -179.9965 -179.98 0.0287 -0.0197 179.9984 179.9836 0.0016 0.035 -179.983 -179.9915 -0.0096 0.0069 -179.9977 179.9963 -0.0083 0.0049 -179.9905 179.9962 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7435 LenP2D= 24919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.63D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00205 0.01602 0.01728 0.01969 0.02041 0.02053 0.02107 0.02128 0.02154 0.02155 0.02156 0.02158 0.02173 0.02181 0.02183 0.02190 0.02209 0.02217 0.02238 0.02264 0.02289 0.02313 0.02494 0.03160 0.04715 0.06051 0.09887 0.12205 0.13547 0.14865 0.15491 0.15717 0.15990 0.15999 0.16000 0.16008 0.16019 0.16033 0.16085 0.19248 0.20513 0.21953 0.21971 0.22003 0.22291 0.22736 0.23336 0.23927 0.24166 0.24612 0.25749 0.30222 0.31181 0.33757 0.33995 0.34249 0.34999 0.35037 0.35102 0.35258 0.35264 0.35272 0.35285 0.35297 0.35308 0.35392 0.36135 0.41010 0.41926 0.42395 0.43038 0.43818 0.44101 0.45402 0.45906 0.46284 0.46884 0.47335 0.48272 0.48558 0.50768 0.52577 0.54368 RFO step: Lambda=-1.96067440D-09. 1 2 0.00043712 0.00000009 0.00000007 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.63226 2.53969 2.87726 2.89241 2.09488 2.09401 2.64035 2.72431 2.70998 2.73779 2.70638 2.67807 2.68165 2.07461 2.70334 2.07472 2.64129 2.07308 2.67216 2.07388 2.66823 2.07271 2.64154 2.06816 2.70609 2.07039 2.07030 2.67079 2.07105 2.67355 2.07115 2.07060 2.05355 1.99990 1.89457 1.90881 1.90757 1.89583 1.85145 2.13874 2.09484 2.04949 2.05312 2.15187 2.07819 2.10495 2.10802 2.06990 2.10104 2.10069 2.08145 2.13097 2.06795 2.08426 2.17816 2.02566 2.07936 2.10133 2.07953 2.10232 2.10909 2.08505 2.08904 2.10712 2.08517 2.09087 2.09924 2.05350 2.13044 2.10176 2.09580 2.08563 2.10158 2.09577 2.08583 2.09625 2.09162 2.09531 2.09853 2.09106 2.09358 2.08546 2.09879 2.09894 -0.00029 -3.14091 -0.00665 3.13067 2.15826 -0.99979 0.02077 -3.13728 -1.99191 1.13322 2.32938 -0.83950 -1.82337 1.29094 0.18933 -2.97955 3.12289 -0.01769 -0.00264 3.13995 -3.11775 0.02824 0.00821 -3.12899 -0.00349 3.13711 3.14053 -0.00206 0.00521 -3.13737 -3.13870 0.00191 3.13778 -0.00262 -0.00136 3.14143 3.10936 -0.03286 -0.00554 3.13543 -3.10877 0.04116 0.00608 -3.12717 3.13941 -0.00132 -0.00124 3.14122 0.00013 -3.14114 3.14051 -0.00076 0.00170 3.13987 -3.13927 -0.00110 -0.00279 -3.14078 3.13044 -0.00756 0.00000 -3.14128 3.14069 -0.00060 0.00057 -3.14133 -3.14135 -0.00006 0.00170 3.13900 -3.13646 0.00084 -0.00116 -3.13846 3.13683 -0.00047 0.00001 0.00000 0.00001 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0.00052 0.00053 0.00052 0.00057 0.00056 -0.00057 -0.00050 -0.00060 -0.00053 -0.00059 -0.00052 -0.00002 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00008 0.00008 0.00001 0.00001 -0.00008 -0.00009 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 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0.00001 -0.00004 0.00000 0.00000 0.00003 0.00004 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00006 0.00004 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 2.63228 2.53969 2.87731 2.89237 2.09488 2.09401 2.64036 2.72430 2.70997 2.73782 2.70637 2.67806 2.68167 2.07461 2.70332 2.07472 2.64130 2.07308 2.67217 2.07387 2.66821 2.07271 2.64156 2.06816 2.70607 2.07039 2.07030 2.67078 2.07104 2.67357 2.07114 2.07060 2.05356 1.99990 1.89452 1.90879 1.90761 1.89586 1.85144 2.13867 2.09491 2.04949 2.05311 2.15190 2.07818 2.10498 2.10799 2.06991 2.10106 2.10069 2.08144 2.13096 2.06794 2.08428 2.17816 2.02565 2.07937 2.10133 2.07956 2.10230 2.10909 2.08506 2.08904 2.10712 2.08513 2.09091 2.09923 2.05350 2.13045 2.10177 2.09578 2.08563 2.10158 2.09577 2.08584 2.09625 2.09161 2.09532 2.09853 2.09109 2.09356 2.08547 2.09880 2.09891 -0.00030 -3.14088 -0.00658 3.13073 2.15872 -0.99937 0.02121 -3.13687 -1.99142 1.13367 2.32874 -0.84006 -1.82404 1.29034 0.18869 -2.98011 3.12287 -0.01772 -0.00264 3.13996 -3.11779 0.02822 0.00814 -3.12904 -0.00344 3.13716 3.14056 -0.00202 0.00516 -3.13745 -3.13874 0.00183 3.13784 -0.00257 -0.00131 3.14146 3.10942 -0.03278 -0.00555 3.13543 -3.10884 0.04105 0.00609 -3.12721 3.13940 -0.00132 -0.00121 3.14126 0.00013 -3.14115 3.14053 -0.00075 0.00169 3.13989 -3.13929 -0.00108 -0.00277 -3.14079 3.13050 -0.00752 0.00003 -3.14127 3.14071 -0.00059 0.00053 -3.14136 -3.14137 -0.00007 0.00174 3.13901 -3.13646 0.00080 -0.00120 -3.13847 3.13681 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001575 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.786146e-09 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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 7 8 3 5 18 19 6 8 6 7 9 10 11 20 12 21 13 22 15 23 16 24 14 25 14 26 27 17 28 17 29 30 1.3929 1.3439 1.5226 1.5306 1.1086 1.1081 1.3972 1.4416 1.4341 1.4488 1.4322 1.4172 1.4191 1.0978 1.4305 1.0979 1.3977 1.097 1.414 1.0974 1.412 1.0968 1.3978 1.0944 1.432 1.0956 1.0956 1.4133 1.096 1.4148 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 5 5 18 2 2 6 6 6 7 2 2 10 3 3 4 1 1 4 1 1 3 4 4 13 5 5 15 5 5 16 7 7 14 9 9 14 12 12 13 10 10 17 11 11 17 15 15 16 1 2 2 2 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 8 5 18 19 18 19 19 6 8 8 7 9 9 10 11 11 4 20 20 4 12 12 3 21 21 13 22 22 15 23 23 16 24 24 14 25 25 14 26 26 13 27 27 17 28 28 17 29 29 16 30 30 117.6598 114.5856 108.5511 109.3667 109.2958 108.6229 106.08 122.5411 120.0256 117.427 117.6351 123.293 119.0717 120.6049 120.7805 118.5967 120.3809 120.3608 119.2582 122.0958 118.4846 119.4195 124.7994 116.0615 119.1386 120.3975 119.1484 120.4541 120.8422 119.4644 119.6933 120.729 119.4712 119.7981 120.2775 117.657 122.0655 120.4219 120.0805 119.4976 120.4119 120.0786 119.5095 120.1063 119.8409 120.0525 120.237 119.8091 119.9535 119.4878 120.2516 120.2601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 7 7 5 5 18 18 19 19 3 3 18 18 19 19 2 2 8 8 2 2 6 6 7 7 9 9 6 6 9 9 6 6 7 7 2 2 11 11 2 2 10 10 1 1 4 4 4 4 22 22 5 5 23 23 5 5 24 24 7 7 25 25 9 9 26 26 10 10 28 28 11 11 29 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 8 8 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 8 8 8 8 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 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 4 12 3 21 6 8 6 8 6 8 10 11 10 11 10 11 4 20 4 20 1 21 1 21 3 20 3 20 1 12 1 12 13 22 13 22 15 23 15 23 16 24 16 24 14 25 14 25 14 26 14 26 17 28 17 28 17 29 17 29 13 27 13 27 12 27 12 27 16 30 16 30 15 30 15 -0.0164 -179.9607 -0.3809 179.3742 123.6593 -57.2838 1.19 -179.7531 -114.1281 64.9288 133.4636 -48.0995 -104.4714 73.9655 10.8478 -170.7154 178.9286 -1.0138 -0.1515 179.9061 -178.6339 1.6179 0.4704 -179.2778 -0.2 179.7431 179.9389 -0.1181 0.2983 -179.7579 -179.8345 0.1092 179.7814 -0.1501 -0.0778 179.9907 178.153 -1.8826 -0.3175 179.647 -178.1194 2.3585 0.3483 -179.1738 179.8747 -0.0756 -0.0711 179.9786 0.0073 -179.974 179.9378 -0.0434 0.0976 179.9013 -179.8668 -0.0631 -0.1597 -179.9537 179.3609 -0.4331 0.0001 -179.9823 179.9482 -0.0343 0.0328 -179.9847 -179.9859 -0.0033 0.0974 179.8514 -179.7059 0.0482 -0.0665 -179.8206 179.7271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,2,6,8,5,3,4,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s3s4;s1s4;s1s3;s4;s5;s5;s7;s9;s12s13;s10;s11;s15s16;s2;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765788 0.000000 2.413915 1.486433 0.000000 2.409722 3.789085 2.417681 0.000000 4.555196 1.519768 2.510105 4.581256 0.000000 2.782157 2.504360 1.387549 1.401372 3.350232 0.000000 1.346406 4.249410 2.763533 1.410524 5.045674 2.411250 0.000000 1.352500 2.498576 1.380052 2.730507 3.345460 2.366548 2.316202 0.000000 3.683196 4.953985 3.712171 1.405123 5.663787 2.449625 2.442607 4.135246 0.000000 4.853394 2.500242 3.320712 5.444390 1.381017 4.381478 5.605122 3.666945 6.632604 0.000000 5.438417 2.500105 3.320424 4.901265 1.380803 3.668876 5.645019 4.375373 5.714163 2.415777 0.000000 2.373016 5.641636 4.155641 2.403104 6.395167 3.674445 1.392239 3.598221 2.775091 6.894529 6.935219 0.000000 4.168171 6.194147 4.844651 2.427143 6.897138 3.717225 2.821955 4.967189 1.391950 7.751719 7.000395 2.413141 0.000000 3.658211 6.480243 5.019686 2.788544 7.208664 4.189741 2.435004 4.751190 2.403422 7.863941 7.531118 1.396947 1.389270 0.000000 5.959282 3.782021 4.551178 6.454201 2.391678 5.447336 6.643717 4.890713 7.539082 1.394805 2.789684 7.860432 8.629236 8.770417 0.000000 6.444944 3.782012 4.551125 6.003298 2.391617 4.892632 6.677634 5.442336 6.745332 2.789690 1.394910 7.896383 7.961307 8.473477 2.416087 0.000000 6.671172 4.281352 5.055332 6.697514 2.761584 5.660773 7.122255 5.657355 7.589002 2.415854 2.416034 8.318452 8.724204 9.049901 1.394820 1.395033 0.000000 4.498436 1.098904 2.131039 4.034835 2.151903 2.663059 4.758223 3.340623 4.998693 3.339862 2.640108 6.124147 6.321144 6.797200 4.497761 4.005648 4.761856 0.000000 3.988944 1.098946 2.130721 4.505978 2.151774 3.347006 4.723527 2.658887 5.754364 2.639663 3.339844 6.090348 6.920747 7.061613 4.005225 4.497724 4.761577 1.732620 0.000000 3.870372 2.718386 2.147281 2.161638 3.422274 1.088215 3.404578 3.359658 2.693270 4.659130 3.372249 4.559832 4.079116 4.837129 5.621948 4.612057 5.602566 2.482181 3.683867 0.000000 2.054883 2.739915 2.155887 3.814665 3.444292 3.368951 3.267317 1.085751 5.218657 3.394785 4.678150 4.426842 6.007355 5.678372 4.631723 5.640590 5.621283 3.703786 2.506848 4.283588 0.000000 4.575303 5.099397 4.086499 2.171409 5.740343 2.705505 3.431567 4.797166 1.087793 6.852089 5.560575 3.862839 2.141960 3.383669 7.697909 6.574749 7.576087 4.939291 5.990645 2.491392 5.876511 0.000000 4.563604 2.715332 3.394726 5.607561 2.157373 4.651439 5.529580 3.378240 6.907614 1.085932 3.403208 6.786982 7.945294 7.891686 2.148493 3.875592 3.396489 3.677096 2.461538 5.115307 2.806127 7.260646 0.000000 5.617945 2.715369 3.394487 4.629362 2.157254 3.378162 5.601677 4.644382 5.244430 3.403268 1.085881 6.860685 6.585860 7.290285 3.875533 2.148394 3.396558 2.462447 3.677475 2.782969 5.132658 4.913579 4.306208 0.000000 2.617536 6.257373 4.799636 3.396261 6.989615 4.558311 2.151489 3.963949 3.863289 7.311946 7.657324 1.088435 3.389133 2.142690 8.264001 8.571371 8.848542 6.846894 6.569771 5.517029 4.587364 4.950949 7.068908 7.693385 0.000000 5.253812 7.102265 5.815218 3.411832 7.767949 4.599093 3.907628 6.029059 2.153162 8.682244 7.737409 3.399148 1.085675 2.151230 9.507590 8.653466 9.494549 7.133286 7.874017 4.779211 7.079059 2.464964 8.939184 7.228966 4.284376 0.000000 4.526566 7.545762 6.075909 3.874697 8.258972 5.275817 3.412582 5.711325 3.389991 8.862143 8.582465 2.155179 2.149869 1.086191 9.736994 9.483367 10.025415 7.877531 8.095836 5.909259 6.578049 4.281056 8.855638 8.350377 2.459483 2.480161 0.000000 6.483496 4.652949 5.356883 7.261807 3.378654 6.340106 7.288942 5.476253 8.394397 2.154290 3.875900 8.445575 9.412084 9.433855 1.086216 3.400381 2.154071 5.440892 4.706965 6.610252 5.049315 8.631473 2.472707 4.961746 8.733045 10.319467 10.356431 0.000000 7.262752 4.652755 5.356593 6.537591 3.378411 5.476584 7.343639 6.334419 7.091980 3.875782 2.154231 8.504793 8.299041 8.937914 3.400316 1.086092 2.154293 4.707310 5.440784 5.030974 6.627652 6.781381 4.961681 2.472414 9.244775 8.882444 9.928784 4.297294 0.000000 7.617452 5.367443 6.108028 7.643408 3.847675 6.664134 8.052453 6.661100 8.473757 3.400147 3.400227 9.192595 9.566267 9.891978 2.154160 2.154168 1.086091 5.826721 5.826478 6.580662 6.598481 8.437302 4.292133 4.292045 9.698136 10.297811 10.834593 2.480954 2.481029 0.000000 1.1920416 0.2381725 0.2221206 -9.91412 -9.91250 -9.90736 -9.90697 -9.90603 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5.858365 8.227107 3.451356 7.105970 8.213287 5.962284 9.533060 2.177821 3.917461 9.505566 10.629448 10.617227 1.095951 3.438166 2.179445 5.274799 4.708877 7.383687 5.218713 9.767167 2.503015 5.014236 9.689313 11.618763 11.599013 0.000000 6.160849 4.739412 5.117402 6.599142 3.450374 5.803651 6.731579 5.348549 7.595017 3.915032 2.175652 7.818385 8.543077 8.644100 3.437317 1.096004 2.179740 5.044531 5.583924 6.035133 5.192946 7.789950 5.012470 2.501879 8.147286 9.385055 9.545752 4.346081 0.000000 7.390988 5.475457 6.281837 8.285735 3.945250 7.318738 8.280501 6.371644 9.468897 3.444076 3.444470 9.456930 10.478723 10.473528 2.181384 2.182791 1.095715 5.917133 5.925097 7.586491 5.816049 9.698902 4.347654 4.348012 9.650131 11.408212 11.399700 2.514187 2.514178 0.000000 1.4264255 0.2088271 0.2059277 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7347 LenP2D= 24568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.18D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -671.093432837034 -671.187251876956 -0.093819039922 -671.315466404084 -0.128214527128 -671.313530075075 0.001936329009 -671.324359894622 -0.010829819547 -671.325201466743 -0.000841572121 -671.325233709109 -0.000032242366 -671.325245394163 -0.000011685054 -671.325370536580 -0.000125142417 -671.325370124012 0.000000412568 -671.325370909024 -0.000000785012 -671.325371005818 -0.000000096794 -671.325371043226 -0.000000037407 -671.325371045180 -0.000000001955 -671.325371045347 -0.000000000167 -671.325371045404 -0.000000000056 -671.325371045361 0.000000000042 -671.325371045 17 6.690556591902e+02 -3.651081902167e+03 1.264763229065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.44822647e-01 -8.41522551e-01 -3.88058916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 7 6 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 1 1 -0.021553390 0.032375570 0.001934369 -0.013468827 0.002680960 -0.013397018 -0.006754132 -0.025833616 -0.015269304 -0.006444894 -0.019358617 -0.008839605 0.028216617 0.012694044 -0.027888813 -0.011285338 -0.005217295 -0.007054695 0.003836198 -0.003624244 0.000731298 0.024579131 0.031909988 0.022800957 0.013601369 -0.015722662 0.000441078 -0.010473439 0.012506271 0.011879996 -0.005809944 -0.019097549 0.003146232 0.034454553 0.005637189 0.017437231 -0.007802234 -0.023412489 -0.011914184 0.004944367 0.024997662 0.011104545 -0.006357878 0.009353532 0.008066324 -0.002707250 -0.013389953 0.001483376 -0.009640545 -0.004026760 0.008535642 0.001279354 -0.005516748 -0.002255547 -0.000803392 0.006346665 0.001062252 -0.000868146 -0.005236663 -0.002782947 -0.006007379 0.005967348 -0.001106534 -0.004096476 -0.004087644 -0.003265866 0.002719832 0.005997001 -0.002183291 0.004132864 -0.003050486 -0.004895956 -0.002352915 0.005540905 0.000903444 0.003736150 -0.005624335 -0.000247097 0.005396067 0.001321827 0.002933433 -0.003559208 0.004296808 0.003791197 -0.002030644 -0.006524546 0.000735426 -0.004880469 -0.001902164 0.004114056 0.034454553 0.011964560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.344041875405 -671.344080817949 -0.000038942544 -671.344080866117 -0.000000048168 -671.344080928780 -0.000000062663 -671.344080966129 -0.000000037349 -671.344080968865 -0.000000002736 -671.344080968953 -0.000000000087 -671.344080968976 -0.000000000024 -671.344080968985 -0.000000000009 -671.344080969 9 6.678097505997e+02 -3.607368354975e+03 1.243687242483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 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 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 -13.997559 -9.941076 -9.934853 -9.926513 -9.925760 -9.921474 -9.919617 -9.915057 -9.914816 -9.914362 -9.913213 -9.908252 -9.907590 -9.907494 -9.906914 -9.906830 -9.904897 -0.864670 -0.781822 -0.774147 -0.748294 -0.708101 -0.680706 -0.675476 -0.672601 -0.624071 -0.583909 -0.561670 -0.547222 -0.545577 -0.525700 -0.477157 -0.469186 -0.459128 -0.445499 -0.417311 -0.410826 -0.398710 -0.390870 -0.384785 -0.377828 -0.372568 -0.371134 -0.361111 -0.355891 -0.348500 -0.320739 -0.316029 -0.312563 -0.305931 -0.299538 -0.296486 -0.272989 -0.232142 -0.227245 -0.219390 -0.209948 -0.200359 -0.084361 -0.051496 -0.040711 -0.037742 -0.021583 0.034263 0.084058 0.092761 0.097732 0.098283 0.110361 0.120435 0.128727 0.130775 0.133035 0.134400 0.141876 0.146183 0.152686 0.154121 0.162597 0.172219 0.180816 0.198698 0.205441 0.212802 0.217059 0.230528 0.236766 0.243640 0.244901 0.262962 0.267943 0.271129 0.282319 0.284206 0.292918 0.300362 0.310024 0.317271 0.321719 0.334195 0.337189 0.340551 0.345578 0.349290 0.354712 0.357339 0.361358 0.370648 0.373032 0.376660 0.382468 0.386783 0.391847 0.402044 0.406186 0.411094 0.414187 0.417236 0.425730 0.431707 0.436161 0.443783 0.458474 0.464609 0.481063 0.493937 0.497745 0.518522 0.528241 0.529482 0.552808 0.561385 0.583275 0.591262 0.608155 0.622075 0.625343 0.634318 0.646947 0.656583 0.672872 0.678268 0.707433 0.717692 0.740911 0.741864 0.760058 0.792955 0.808652 0.869098 0.890712 0.898768 0.913045 0.930774 0.930883 0.952786 0.958570 0.979402 0.993159 0.995583 1.020383 1.040552 1.044923 1.076113 1.111604 1.130612 1.145634 1.151797 1.178423 1.192643 1.246446 1.273050 1.296214 1.343411 1.370735 1.396418 1.456044 1.486729 1.516357 22.269850 22.343418 22.468000 22.539045 22.547914 22.555484 22.567498 22.620863 22.636388 22.651468 22.673118 22.679744 22.694265 22.751069 22.774337 22.777095 31.558560 22.045845 15.953849 15.954036 15.954766 15.953486 15.953327 15.955971 15.955742 15.955235 15.955269 15.955973 15.955943 15.955771 15.954298 15.956187 15.955160 15.954694 1.805998 1.475689 1.572935 1.587079 1.550878 1.686345 1.610577 1.658310 1.581038 1.570492 1.576260 1.421863 1.430580 1.473465 1.302357 1.228267 1.115462 1.270703 1.229127 1.329302 1.335219 1.363771 1.288857 1.154088 1.182941 1.291983 1.168017 1.307308 1.304189 1.174006 1.267439 1.404919 1.263356 1.285707 1.457184 1.171776 1.179499 1.141614 1.241423 1.277159 1.842141 1.518583 1.471205 1.366129 1.407785 1.500784 1.648935 1.349948 1.121814 1.285576 1.200043 1.344773 1.650495 1.169244 1.159144 1.170742 1.276096 1.235086 1.290321 1.319738 1.299078 1.364212 1.273074 1.274340 1.407064 1.323055 1.082449 0.928236 1.264034 1.195310 1.370796 1.171427 1.269119 1.248336 1.201908 1.585476 1.310822 1.529869 1.388062 1.697607 1.579300 1.704900 1.765252 1.884231 1.619534 1.554051 1.906690 1.631144 1.747396 1.798401 1.655837 1.630589 1.627484 1.625585 1.647419 1.802060 1.649827 1.964467 1.955550 1.887710 2.116702 1.927219 2.000733 1.983444 2.139018 1.893130 1.834456 1.710231 1.911164 2.008359 2.045053 2.027746 2.003388 2.763097 2.456632 1.947124 2.069823 2.407684 2.015652 3.337895 2.572730 2.418645 2.322744 2.652609 2.128130 2.597566 2.595875 2.025395 2.396812 2.117011 2.149461 2.182556 2.676024 2.850023 2.940104 2.906177 2.949234 2.923187 2.929135 2.769728 2.819260 2.973696 2.776786 2.968866 2.953088 2.908756 2.983606 2.730461 2.619008 2.918251 2.662278 2.549239 2.641049 2.674582 2.731893 2.789793 2.740777 2.767095 2.896608 2.874785 2.935613 3.887549 57.411336 57.408045 57.409458 57.411577 57.412123 57.406494 57.400853 57.398686 57.401551 57.399888 57.393286 57.397959 57.392464 57.391424 57.380543 57.382179 80.067407 6.678097505997D+02 PT4739.300S 2017-07-18T00:22:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C 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 H H 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C C C C C C C H H H H H H H H H H H H H -0.016654 -0.703963 0.521027 0.425741 0.498310 -0.521126 -0.072693 -0.510211 -0.401389 -0.449588 -0.376641 -0.301220 -0.247395 -0.223941 -0.217950 -0.220187 -0.247508 0.226872 0.225750 0.251015 0.254411 0.235222 0.231150 0.238477 0.260891 0.228917 0.231231 0.226291 0.226053 0.229108 0.00000 -1.79948251e-01 -5.63301267e-01 -7.39095250e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4574 -1.4318 -1.8786 2.4059 -85.9729 -96.9210 -97.2901 -8.1683 -2.2588 -1.5303 7.4218 -3.5263 -3.8954 -8.1683 -2.2588 -1.5303 34.5450 10.6390 -16.8309 -7.8228 -2.2662 32.4621 2.2716 -5.3238 -11.4501 21.3752 -5556.2248 -613.3972 -633.8561 3.3264 3.3670 191.3162 -31.6987 57.8142 -17.1423 -1086.6087 -1098.6387 -193.2025 -17.3870 -11.4454 80.1535 0 -671.344081 5.288E-9 5.362E-6 5.5179003,-2.6217482,-2.8961521,-6.0728991,-1.6793384,-1.1377521 C01[X(C16H13N1)] -0.1799483 -0.5633013 -0.7390953 @ -0.000008410 0.000000193 0.000002305 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0.000002228 -0.000000487 -0.000000807 0.000000308 0.000002521 -0.000004489 0.000002617 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,2,6,8,5,3,4,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s3s4;s1s4;s1s3;s4;s5;s5;s7;s9;s12s13;s10;s11;s15s16;s2;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000142128 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,2,6,8,5,3,4,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s3s4;s1s4;s1s3;s4;s5;s5;s7;s9;s12s13;s10;s11;s15s16;s2;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4226.inp" -scrdir="/scratch/" chk=000142128-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 000142128 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 14 12 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 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000132 0.000037 0.083835 0.031679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.597688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1024.5273074455 196 460 196 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 30 30 30 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,2,6,8,5,3,4,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s3s4;s1s4;s1s3;s4;s5;s5;s7;s9;s12s13;s10;s11;s15s16;s2;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.832558 0.000000 2.469010 1.522582 0.000000 2.486713 3.873713 2.456717 0.000000 4.428292 1.530598 2.569080 4.884398 0.000000 2.855506 2.561075 1.397213 1.434062 3.689919 0.000000 1.392933 4.334097 2.813786 1.448776 5.145420 2.466346 0.000000 1.343948 2.567744 1.441643 2.786856 3.148981 2.426141 2.341907 0.000000 3.772985 5.083111 3.786577 1.432157 6.127629 2.522371 2.483225 4.216946 0.000000 5.381100 2.561205 3.748969 6.163183 1.417172 4.980455 6.288246 4.078104 7.453725 0.000000 4.624290 2.565061 3.082601 4.945065 1.419066 3.922276 5.208273 3.569862 6.078325 2.438704 0.000000 2.426398 5.764231 4.244324 2.486258 6.530700 3.777082 1.430546 3.643685 2.847358 7.652386 6.493603 0.000000 4.236475 6.313681 4.911600 2.455691 7.295207 3.787528 2.844006 5.025116 1.397712 8.599646 7.177889 2.455847 0.000000 3.708112 6.601494 5.096440 2.847489 7.469168 4.280336 2.452929 4.794433 2.455855 8.687102 7.358735 1.397844 1.432001 0.000000 6.324783 3.865363 4.931254 7.248333 2.462247 6.132907 7.288979 5.110377 8.528726 1.414047 2.821532 8.592804 9.630464 9.659250 0.000000 5.692008 3.865417 4.442559 6.241615 2.460705 5.305724 6.377226 4.712164 7.352878 2.819043 1.411968 7.575748 8.381175 8.480658 2.442869 0.000000 6.464387 4.379769 5.216859 7.286679 2.849536 6.272924 7.332348 5.381504 8.489428 2.449886 2.450957 8.563296 9.538090 9.571467 1.413324 1.414784 0.000000 4.615625 1.108564 2.149690 4.060608 2.166338 2.630004 4.843145 3.468230 5.045322 3.174352 2.959255 6.253973 6.381333 6.898634 4.406506 4.251303 4.844299 0.000000 4.158689 1.108101 2.159889 4.458065 2.157278 3.234964 4.789653 2.892143 5.684551 2.620229 3.454203 6.188076 6.870474 7.085959 4.031121 4.615611 4.850399 1.771237 0.000000 3.953336 2.791506 2.169805 2.191051 3.959933 1.097835 3.465078 3.435583 2.767135 5.252438 4.177248 4.670112 4.156113 4.938816 6.409623 5.558757 6.542426 2.396515 3.492588 0.000000 2.075588 2.761770 2.196608 3.884628 2.958446 3.420430 3.323199 1.097895 5.314195 3.544912 3.524540 4.500672 6.086407 5.747172 4.476362 4.458602 4.873072 3.827110 2.863821 4.346997 0.000000 4.666411 5.226020 4.152550 2.187473 6.316832 2.764168 3.475494 4.882704 1.097027 7.662886 6.265586 3.944384 2.170575 3.454114 8.754137 7.556875 8.712416 4.951120 5.859057 2.554932 5.969733 0.000000 5.650930 2.760313 4.021096 6.476859 2.177797 5.276652 6.590498 4.333127 7.778006 1.097448 3.434530 7.959097 8.930755 9.010748 2.177465 3.916480 3.441769 3.360956 2.358886 5.536119 3.744727 7.982187 0.000000 4.288645 2.765902 2.836049 4.222119 2.179063 3.324807 4.612509 3.436939 5.228003 3.433662 1.096831 5.838813 6.306776 6.571009 3.918316 2.176216 3.442786 2.993075 3.817996 3.549367 3.703945 5.390030 4.342191 0.000000 2.615329 6.329115 4.848296 3.464440 6.967337 4.632166 2.167413 3.953709 3.941454 7.972511 6.937869 1.094424 3.462140 2.185423 8.834649 7.910506 8.811101 6.954150 6.674668 5.603511 4.606249 5.038449 8.262488 6.380878 0.000000 5.331781 7.240509 5.896279 3.450208 8.244314 4.682865 3.939512 6.100877 2.165413 9.574368 8.084422 3.440804 1.095604 2.189976 10.605185 9.277901 10.476875 7.200400 7.809885 4.872008 7.170218 2.502874 9.910382 7.164491 4.362901 0.000000 4.589787 7.677333 6.165114 3.942947 8.512955 5.375890 3.447698 5.766038 3.440805 9.711696 8.364545 2.165471 2.190065 1.095556 10.650853 9.434957 10.529977 7.993153 8.140401 6.018171 6.661156 4.350170 10.036423 7.569342 2.528025 2.511098 0.000000 7.173841 4.737903 5.858366 8.227107 3.451357 7.105971 8.213287 5.962284 9.533061 2.177822 3.917462 9.505567 10.629448 10.617228 1.095951 3.438167 2.179445 5.274800 4.708878 7.383687 5.218714 9.767167 2.503015 5.014236 9.689313 11.618763 11.599013 0.000000 6.160849 4.739411 5.117401 6.599142 3.450374 5.803651 6.731579 5.348548 7.595016 3.915032 2.175652 7.818384 8.543077 8.644099 3.437317 1.096004 2.179740 5.044531 5.583924 6.035133 5.192946 7.789950 5.012470 2.501879 8.147285 9.385055 9.545752 4.346081 0.000000 7.390987 5.475456 6.281836 8.285734 3.945250 7.318738 8.280500 6.371644 9.468896 3.444075 3.444469 9.456929 10.478722 10.473527 2.181383 2.182791 1.095714 5.917133 5.925097 7.586490 5.816048 9.698901 4.347654 4.348011 9.650130 11.408211 11.399700 2.514187 2.514178 0.000000 C16H13N 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,10,11,9,12,2,6,8,5,3,4,7,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:30N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s2;s3s4;s1s4;s1s3;s4;s5;s5;s7;s9;s12s13;s10;s11;s15s16;s2;s2;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4264256 0.2088271 0.2059277 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= 8256 NPrTT= 42591 LenC2= 7347 LenP2D= 24568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 7.18D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -671.138942002332 -671.219864258400 -0.080922256068 -671.326572660793 -0.106708402393 -671.330146177686 -0.003573516893 -671.343546164190 -0.013399986504 -671.344064138819 -0.000517974629 -671.344103189681 -0.000039050862 -671.344115529719 -0.000012340038 -671.344106401686 0.000009128034 -671.344105649864 0.000000751822 -671.344106690149 -0.000001040285 -671.344106710695 -0.000000020546 -671.344106734556 -0.000000023861 -671.344106735795 -0.000000001240 -671.344106735840 -0.000000000044 -671.344106735863 -0.000000000023 -671.344106736 16 6.678096364592e+02 -3.607368360333e+03 1.243687309692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.61D-15 1.08D-09 XBig12= 6.15D+02 1.29D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.61D-15 1.08D-09 XBig12= 1.04D+02 2.09D+00. 90 vectors produced by pass 2 Test12= 8.61D-15 1.08D-09 XBig12= 5.34D-01 7.71D-02. 90 vectors produced by pass 3 Test12= 8.61D-15 1.08D-09 XBig12= 3.39D-04 1.39D-03. 65 vectors produced by pass 4 Test12= 8.61D-15 1.08D-09 XBig12= 7.63D-08 2.51D-05. 9 vectors produced by pass 5 Test12= 8.61D-15 1.08D-09 XBig12= 4.56D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 8.61D-15 1.08D-09 XBig12= 1.31D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.386 -11.840 138.049 -27.491 2.337 125.584 492.349 -31.467 299.471 -82.641 14.614 250.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.300S 2017-07-18T00:29:23.000+02:00 -13.99756 -9.94108 -9.93484 -9.92651 -9.92576 -9.92147 -9.91963 -9.91506 -9.91482 -9.91436 -9.91321 -9.90825 -9.90759 -9.90749 -9.90692 -9.90683 -9.90490 -0.86467 -0.78182 -0.77415 -0.74829 -0.70810 -0.68070 -0.67548 -0.67260 -0.62407 -0.58391 -0.56167 -0.54722 -0.54558 -0.52570 -0.47716 -0.46918 -0.45912 -0.44550 -0.41731 -0.41083 -0.39871 -0.39087 -0.38478 -0.37783 -0.37257 -0.37113 -0.36111 -0.35589 -0.34850 -0.32074 -0.31603 -0.31256 -0.30593 -0.29953 -0.29649 -0.27299 -0.23215 -0.22724 -0.21939 -0.20995 -0.20036 -0.08436 -0.05149 -0.04071 -0.03774 -0.02158 0.03427 0.08406 0.09275 0.09774 0.09828 0.11036 0.12043 0.12873 0.13078 0.13304 0.13440 0.14187 0.14618 0.15268 0.15412 0.16260 0.17221 0.18081 0.19871 0.20545 0.21282 0.21706 0.23053 0.23677 0.24364 0.24488 0.26300 0.26791 0.27113 0.28232 0.28420 0.29293 0.30032 0.31004 0.31728 0.32174 0.33420 0.33720 0.34057 0.34560 0.34929 0.35469 0.35734 0.36136 0.37066 0.37306 0.37665 0.38246 0.38677 0.39186 0.40206 0.40619 0.41110 0.41416 0.41723 0.42570 0.43168 0.43618 0.44380 0.45846 0.46460 0.48100 0.49393 0.49772 0.51850 0.52823 0.52950 0.55281 0.56135 0.58328 0.59125 0.60814 0.62205 0.62533 0.63432 0.64696 0.65662 0.67288 0.67829 0.70743 0.71769 0.74086 0.74185 0.76002 0.79296 0.80864 0.86907 0.89070 0.89877 0.91304 0.93077 0.93088 0.95279 0.95857 0.97941 0.99319 0.99562 1.02037 1.04053 1.04491 1.07610 1.11158 1.13063 1.14569 1.15179 1.17842 1.19264 1.24644 1.27307 1.29619 1.34341 1.37072 1.39645 1.45602 1.48672 1.51637 22.26985 22.34342 22.46800 22.53904 22.54791 22.55549 22.56750 22.62087 22.63639 22.65147 22.67312 22.67974 22.69426 22.75107 22.77434 22.77710 31.55856 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 N C 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 H H -0.016715 -0.704077 0.520972 0.425816 0.498128 -0.521236 -0.072702 -0.510033 -0.401407 -0.449544 -0.376504 -0.301229 -0.247456 -0.223899 -0.217946 -0.220182 -0.247467 0.226921 0.225792 0.251050 0.254401 0.235235 0.231140 0.238491 0.260902 0.228946 0.231208 0.226275 0.226045 0.229075 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 N C C C C C C C C C C C C C C C C -0.016715 -0.251363 0.520972 0.425816 0.498128 -0.270186 -0.072702 -0.255632 -0.166173 -0.218405 -0.138013 -0.040326 -0.018510 0.007309 0.008330 0.005864 -0.018393 0.00000 1.20585962e-01 9.21022989e-01 1.82235468e-01 2.74385889e+02 -1.18403127e+01 1.38049312e+02 -2.74911047e+01 2.33730356e+00 1.25583568e+02 -7.1296 -1.8042 -0.0004 -0.0002 0.0006 5.8179 19.4682 27.5007 49.0680 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3993 27.4268 49.0521 118.2239 180.3722 184.2531 228.7342 280.4454 308.2729 402.6288 403.6502 406.2620 453.2497 480.0438 494.9411 508.5792 519.6467 595.3308 609.9421 617.5289 654.2050 702.8037 715.9073 747.6259 760.4660 769.1957 797.7275 807.6357 854.3546 872.2764 877.2707 899.9820 924.1285 944.6430 953.5027 969.0090 974.4473 977.6754 990.6950 995.4712 996.2098 1017.2163 1026.8183 1082.6449 1117.4363 1155.6156 1171.6463 1177.8630 1180.8822 1188.9196 1206.7254 1212.4249 1247.5050 1274.8341 1290.0409 1335.0663 1361.1245 1365.0685 1382.3464 1398.3177 1426.0692 1440.6048 1454.9552 1460.6088 1483.8204 1492.1191 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