Gaussian 09 GINC-KIMIK2133 CBGUSER 000023742 EM64L-G09RevD.01 27-Apr-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 88.0669 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.2,4.2,6.1,7.1/rA:13N1N1CCCC2C2HHHHHH/rB:;;s3;s3;s1s3;s2s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2869.inp" -scrdir="/scratch/" chk=000023742.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 3 4 4 4 5 5 5 6 7 4 5 6 7 8 9 10 11 12 13 1.1606 1.1608 1.5364 1.5364 1.479 1.479 1.0974 1.0967 1.0967 1.0967 1.0974 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 109.3096 109.0955 109.0973 109.0952 109.0977 111.122 111.418 111.4197 111.4151 107.2992 107.3042 107.7661 111.417 111.4223 111.4158 107.2958 107.7703 107.3009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 1 2 1 2 6 7 6 7 3 3 3 3 9 11 9 11 -1 -1 -2 -2 179.9098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9233 179.9455 179.9577 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 13 -179.9988 -60.1971 60.1963 -60.7815 59.0201 179.4136 60.7798 -179.4186 -59.0251 -60.2023 179.9992 60.1951 -179.4198 60.7817 -59.0224 59.0189 -60.7796 179.4163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1461 LenP2D= 5721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.70D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00285 0.01044 0.01046 0.04964 0.05561 0.05569 0.05706 0.05752 0.05758 0.06551 0.08418 0.12269 0.13744 0.16000 0.16000 0.16000 0.16056 0.16594 0.19270 0.25124 0.28842 0.30934 0.33407 0.33971 0.34046 0.34049 0.34051 0.34394 0.34686 0.34723 1.09001 1.27334 RFO step: Lambda=-8.95403634D-08. 1 2 3 0.00101732 0.00000185 0.00000000 0.00000176 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 2.25311 2.25310 2.95671 2.95671 2.81310 2.81310 2.08210 2.08407 2.08407 2.08407 2.08210 2.08407 1.93310 1.90758 1.90756 1.90756 1.90757 1.90017 1.93972 1.90923 1.90924 1.90106 1.90106 1.90316 1.90923 1.93973 1.90924 1.90106 1.90316 1.90106 3.11324 3.11410 3.11656 3.11638 -3.14155 -1.04174 1.04182 -1.03892 1.06088 -3.13874 1.03900 3.13881 -1.06081 -1.04174 -3.14155 1.04183 3.13881 1.03900 -1.06081 1.06089 -1.03892 -3.13874 -0.00006 -0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00004 0.00003 0.00004 -0.00008 0.00002 0.00002 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00008 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00000 0.00002 0.00000 -0.00009 -0.00013 -0.00016 -0.00015 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00004 -0.00004 -0.00002 0.00000 -0.00014 -0.00014 0.00010 0.00012 -0.00009 -0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00030 0.00003 0.00006 0.00007 0.00009 0.00004 0.00007 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00007 -0.00001 -0.00004 0.00001 -0.00003 0.00236 -0.00350 -0.00068 0.00028 0.00000 0.00001 0.00001 -0.00008 -0.00007 -0.00007 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00003 0.00007 0.00007 0.00008 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 0.00005 0.00007 -0.00006 -0.00006 0.00009 0.00011 0.00011 0.00011 0.00009 0.00011 -0.00032 0.00003 0.00006 0.00007 0.00009 0.00009 0.00003 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00227 -0.00364 -0.00083 0.00013 0.00000 -0.00001 0.00003 -0.00010 -0.00011 -0.00007 0.00006 0.00005 0.00008 -0.00004 -0.00002 0.00000 0.00008 0.00010 0.00012 -0.00012 -0.00010 -0.00008 2.25305 2.25304 2.95677 2.95678 2.81304 2.81305 2.08219 2.08418 2.08418 2.08418 2.08219 2.08418 1.93278 1.90761 1.90761 1.90762 1.90766 1.90026 1.93975 1.90923 1.90922 1.90104 1.90104 1.90319 1.90924 1.93975 1.90924 1.90103 1.90319 1.90103 3.11551 3.11047 3.11572 3.11651 -3.14155 -1.04175 1.04185 -1.03902 1.06078 -3.13881 1.03907 3.13886 -1.06072 -1.04178 -3.14157 1.04182 3.13889 1.03910 -1.06069 1.06077 -1.03902 -3.13882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000027 0.003234 0.001017 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.830647e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 3 3 4 4 4 5 5 5 6 7 4 5 6 7 8 9 10 11 12 13 1.1923 1.1923 1.5646 1.5646 1.4886 1.4886 1.1018 1.1028 1.1028 1.1028 1.1018 1.1028 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 4 5 5 6 3 3 3 8 8 9 3 3 3 11 11 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 8 9 10 9 10 10 11 12 13 12 13 13 110.7582 109.2963 109.2951 109.295 109.2958 108.8716 111.1381 109.3906 109.3913 108.9229 108.9227 109.0432 109.3906 111.1381 109.3911 108.9229 109.0432 108.9227 -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 A19 A20 A21 1 2 1 6 7 6 3 3 3 9 11 9 -1 -1 -2 178.3757 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 178.4249 178.5656 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 9 10 8 9 10 8 9 10 11 12 13 11 12 13 11 12 -179.9976 -59.6874 59.692 -59.526 60.7842 -179.8364 59.5306 179.8408 -60.7798 -59.6871 -179.9973 59.6923 179.8405 59.5303 -60.7801 60.7843 -59.5259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.2,4.2,6.1,7.1/rA:13N1N1CCCC2C2HHHHHH/rB:;;s3;s3;s1s3;s2s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 4.356100 0.000000 2.639632 2.639715 0.000000 3.460891 3.461331 1.536384 0.000000 3.461142 3.461079 1.536384 2.506400 0.000000 1.160647 3.460319 1.478986 2.456544 2.456538 0.000000 3.460357 1.160760 1.478956 2.456547 2.456552 2.439500 0.000000 3.552328 3.552880 2.190027 1.097425 3.476727 2.732062 2.732064 0.000000 3.532287 4.494342 2.189501 1.096702 2.766031 2.717843 3.421870 1.767166 0.000000 4.493989 3.532824 2.189475 1.096745 2.765973 3.421881 2.717847 1.767257 1.771900 0.000000 4.494137 3.532519 2.189450 2.766022 1.096680 3.421832 2.717805 3.780726 3.123826 2.572600 0.000000 3.552807 3.552501 2.190040 3.476710 1.097371 2.732098 2.732110 4.342200 3.780707 3.780651 1.767066 0.000000 3.532507 4.494127 2.189457 2.765958 1.096708 2.717798 3.421850 3.780665 2.572600 3.123702 1.771900 1.767146 0.000000 3.3816265 2.2402247 1.8905773 -9.93075 -9.93073 -0.88134 -0.87007 -0.80409 -0.67021 -0.63202 -0.55679 -0.46475 -0.43933 -0.38873 -0.38567 -0.38261 -0.35462 -0.33809 -0.32864 -0.32492 -0.31584 -0.31510 -0.31269 -0.05174 -0.03451 -0.01437 0.00003 0.03560 0.08515 0.09315 0.10424 0.11751 0.13953 0.14306 0.14819 0.17803 0.18526 0.23487 0.24418 0.25332 0.26283 0.26679 0.28758 0.30687 0.33712 0.35669 0.36323 0.36914 0.40793 0.41308 0.41716 0.49877 0.50734 0.54887 0.59249 0.62354 0.65329 0.65463 0.66793 0.81329 0.83872 0.89335 0.91197 1.02151 1.03321 1.04579 1.05078 1.08424 1.10846 1.19086 1.23577 1.30118 1.31021 22.39370 22.55862 22.57467 22.57630 22.61844 31.47048 31.47201 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 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 -14.03533 -14.03531 -10.01794 -9.96797 -9.96793 -9.93075 -9.93073 -0.88134 -0.87007 -0.80409 -0.67021 -0.63202 -0.55679 -0.46475 -0.43933 -0.38873 -0.38567 -0.38261 -0.35462 -0.33809 -0.32864 -0.32492 -0.31584 -0.31510 -0.31269 -0.05174 -0.03451 -0.01437 0.00003 0.03560 0.08515 0.09315 0.10424 0.11751 0.13953 0.14306 0.14819 0.17803 0.18526 0.23487 0.24418 0.25332 0.26283 0.26679 0.28758 0.30687 0.33712 0.35669 0.36323 0.36914 0.40793 0.41308 0.41716 0.49877 0.50734 0.54887 0.59249 0.62354 0.65329 0.65463 0.66793 0.81329 0.83872 0.89335 0.91197 1.02151 1.03321 1.04579 1.05078 1.08424 1.10846 1.19086 1.23577 1.30118 1.31021 22.39370 22.55862 22.57467 22.57630 22.61844 31.47048 31.47201 -0.00362 0.59296 0.00000 0.00014 -0.00023 0.00000 0.00000 -0.07319 0.08166 0.03900 0.00000 -0.01786 0.02810 -0.01128 0.00000 -0.00001 0.01183 -0.02120 0.00001 0.03742 0.00000 -0.02882 0.04165 0.04352 0.00014 0.00544 -0.00001 -0.00002 -0.00776 -0.02734 0.03086 0.00625 0.01492 -0.00002 -0.00002 0.01019 0.01184 0.00001 0.00000 0.01894 -0.00668 0.02643 0.02737 -0.00001 -0.00001 0.01737 0.00000 -0.01465 -0.00001 0.00957 0.00005 0.01249 0.01335 0.01000 -0.00706 0.00001 -0.00269 -0.00418 0.00001 0.00792 -0.00002 -0.03763 -0.01589 -0.04041 0.00001 0.01340 -0.01235 0.00268 0.00001 -0.01889 -0.00001 -0.00002 0.02532 0.10354 0.10844 -0.01385 0.01010 -0.02059 0.00008 0.00444 -1.22514 -1.26508 -0.00270 0.44330 0.00002 0.00007 -0.00014 -0.00001 -0.00002 -0.09370 0.10456 0.04981 0.00000 -0.02284 0.03621 -0.01467 0.00000 -0.00001 0.01536 -0.02752 0.00001 0.04883 0.00000 -0.03760 0.05441 0.05677 0.00019 0.00698 -0.00001 -0.00003 -0.01001 -0.03545 0.03969 0.00858 0.01934 -0.00002 -0.00002 0.01316 0.01481 0.00001 0.00000 0.02256 -0.01113 0.03135 0.03699 -0.00001 -0.00001 0.02203 0.00000 -0.01629 -0.00001 0.01325 0.00006 0.01435 0.01513 0.01407 -0.00981 0.00001 -0.00402 -0.00634 0.00002 0.01209 -0.00003 -0.05570 -0.02324 -0.05939 0.00001 0.01687 -0.02070 0.00191 0.00001 -0.03262 -0.00002 -0.00003 0.04017 0.16974 0.17744 0.00937 -0.00685 0.01399 -0.00006 -0.00319 1.34267 1.38653 -0.00009 0.01391 -0.00007 0.00018 -0.00006 0.00006 0.00012 0.27158 -0.30366 -0.14301 0.00001 0.06578 -0.10762 0.04501 0.00000 0.00003 -0.04649 0.08347 -0.00002 -0.15034 0.00000 0.11510 -0.16732 -0.17260 -0.00057 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1.41775 -1.03580 0.00028 -1.73756 0.28259 -0.38093 -0.00094 -0.04133 -0.11737 -0.00015 -0.05841 0.05605 -0.01714 -0.00029 0.00004 0.00000 -0.00020 -0.00015 -0.00034 0.00004 -0.00041 0.01018 -0.00183 0.03778 0.08945 0.08960 0.03921 -0.02913 0.09949 0.15822 0.10107 0.15476 0.07095 0.02618 0.06288 -0.04550 -0.03340 0.01619 -0.01895 0.00784 -0.03059 0.04980 -0.04078 0.00789 0.00458 0.02584 -0.04758 -0.00797 0.04025 -0.06780 0.03969 -0.11043 -0.05456 -0.03346 0.06354 -0.04990 0.07732 0.04113 -0.05003 -0.04363 -0.02418 -0.04169 -0.07454 -0.02926 -0.05201 -0.00005 0.04513 -0.11598 -0.03547 -0.01448 -0.14402 0.07203 -0.01379 0.00454 -0.04576 -0.02677 0.14781 -0.22895 0.15503 -0.18590 0.70360 -0.00408 0.61574 -0.57772 0.76710 0.42064 0.28356 -0.23939 0.10351 0.02458 0.00772 -0.00235 0.01135 -0.00161 -0.00325 0.00269 -0.00041 0.00017 -0.00060 0.00207 0.00091 -0.00197 0.00328 0.00174 0.00192 -0.00608 0.01013 0.02374 0.01483 -0.01733 0.05166 0.09148 0.07066 0.11997 0.04877 0.02651 0.05213 -0.04082 -0.05399 0.02594 -0.02848 0.14438 -0.09042 0.22403 -0.03911 -0.42639 -0.13259 -0.31305 -0.68991 -0.17442 0.86200 -1.29928 0.62122 -1.20157 -0.94067 0.46004 0.45056 -0.04567 0.59020 0.21945 -0.13887 -0.28329 0.39286 0.22029 -0.71210 -0.49443 -0.73657 0.16990 0.10456 0.01529 0.13910 0.24621 -0.58931 0.34649 -0.59995 -0.09368 0.02135 -0.40909 -0.86307 0.44388 -1.34014 -0.08187 -1.42880 -0.21681 -0.93182 0.99458 -1.65225 -0.01861 0.08308 0.32532 -0.50577 -0.06643 -0.05604 0.07371 -0.14038 0.07066 0.01041 -0.03096 1 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.16040 0.82960 0.95367 0.73265 1.00584 0.89677 0.82705 0.16455 0.18054 0.20455 1.16040 0.82960 0.95369 0.73273 1.00577 0.89674 0.82703 0.16458 0.18058 0.20458 1.17428 0.81402 0.73624 0.49341 0.82356 0.87517 0.93293 0.01465 -0.02347 -0.06946 1.17422 0.81431 0.72642 0.71874 0.94953 0.90334 0.87035 0.21315 0.18186 0.13417 1.17422 0.81431 0.72643 0.71872 0.94955 0.90335 0.87037 0.21315 0.18186 0.13418 1.17458 0.81372 0.77905 0.32065 0.90124 0.84691 0.79672 0.15236 0.18791 0.22833 1.17458 0.81372 0.77907 0.32069 0.90121 0.84688 0.79667 0.15234 0.18790 0.22836 0.51036 0.24161 0.51023 0.24934 0.51021 0.24938 0.51024 0.24933 0.51038 0.24156 0.51023 0.24935 0.0002 4.4869 -0.0001 4.4869 -54.9816 -42.2415 -38.0363 0.0004 0.0007 -0.0001 -9.8951 2.8449 7.0502 0.0004 0.0007 -0.0001 0.0015 -4.9004 -0.0011 -0.0002 17.8204 -0.0003 0.0006 -2.7786 0.0000 0.0003 -570.6420 -307.0381 -192.3859 -0.0026 -0.0042 -0.0057 0.0009 0.0001 -0.0020 -149.7579 -112.8784 -82.2407 -0.0002 -0.0017 -0.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.2,4.2,6.1,7.1/rA:13N1N1CCCC2C2HHHHHH/rB:;;s3;s3;s1s3;s2s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 4.408360 0.000000 2.680522 2.680534 0.000000 3.513444 3.513446 1.564625 0.000000 3.513548 3.513866 1.564624 2.575151 0.000000 1.192293 3.478096 1.488630 2.490668 2.490645 0.000000 3.478380 1.192292 1.488629 2.490647 2.490657 2.421894 0.000000 3.593070 3.592913 2.214803 1.101800 3.540682 2.754473 2.754485 0.000000 3.563627 4.540724 2.193193 1.102843 2.804137 2.738409 3.442209 1.793972 0.000000 4.540721 3.563792 2.193201 1.102842 2.804184 3.442228 2.738358 1.793969 1.796165 0.000000 4.540798 3.564252 2.193191 2.804133 1.102843 3.442207 2.738397 3.816730 3.144601 2.581224 0.000000 3.593301 3.593559 2.214802 3.540683 1.101800 2.754480 2.754461 4.396818 3.816735 3.816750 1.793972 0.000000 3.563682 4.541052 2.193197 2.804184 1.102842 2.738356 3.442218 3.816750 2.581229 3.144736 1.796165 1.793969 0.000000 3.2696270 2.1901094 1.8523377 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= 81 81 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.90D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.031059332831 -302.993376637874 0.037682694956 -303.119888569610 -0.126511931736 -303.139552015045 -0.019663445435 -303.164869927968 -0.025317912923 -303.167229996866 -0.002360068898 -303.167266669121 -0.000036672255 -303.167267214309 -0.000000545188 -303.167179441654 0.000087772656 -303.167179398546 0.000000043108 -303.167179477767 -0.000000079222 -303.167179494347 -0.000000016580 -303.167179496733 -0.000000002386 -303.167179497675 -0.000000000942 -303.167179497679 -0.000000000004 -303.167179498 15 3.019330563258e+02 -1.218491372421e+03 3.563734036784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 4160749568 MDV= 4154917767 LenX= 4154917767 LenY= 4154910602 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.40845406e-05 1.76528239e+00 -2.56840131e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 7 7 6 6 6 6 6 1 1 1 1 1 1 0.058455190 -0.038116330 0.000000158 -0.058225618 -0.037959382 -0.000000179 0.000016389 0.004276927 -0.000004036 -0.000015538 0.004536499 0.016877614 0.000003171 0.004534897 -0.016853080 -0.057240397 0.031361186 0.000012390 0.056998961 0.031189189 -0.000011983 -0.000005048 -0.002867319 0.002980932 0.004326318 0.001485242 -0.002828449 -0.004303979 0.001468060 -0.002819121 -0.004333496 0.001501138 0.002828846 0.000004149 -0.002895885 -0.003006498 0.004319898 0.001485779 0.002823406 0.058455190 0.022049427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -303.172994717669 -303.173037173563 -0.000042455894 -303.173037190916 -0.000000017353 -303.173037439535 -0.000000248619 -303.173037972396 -0.000000532862 -303.173038293020 -0.000000320623 -303.173038293085 -0.000000000065 -303.173038293087 -0.000000000002 -303.173038293090 -0.000000000003 -303.173038293 9 3.015354241046e+02 -1.211337336491e+03 3.530627022955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734718. IVT= 39896 IEndB= 39896 NGot= 4160749568 MDV= 4154917767 LenX= 4154917767 LenY= 4154910602 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= 3403 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 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 -14.039893 -14.039891 -10.022034 -9.972699 -9.972669 -9.935925 -9.935914 -0.869357 -0.856758 -0.795673 -0.668174 -0.631857 -0.550899 -0.460305 -0.433005 -0.389658 -0.385421 -0.385093 -0.359565 -0.335393 -0.323648 -0.321978 -0.315511 -0.310118 -0.306544 -0.058603 -0.045249 -0.024182 -0.011677 0.027602 0.084661 0.087458 0.097491 0.114521 0.131814 0.136361 0.144408 0.172729 0.179529 0.224231 0.235908 0.249617 0.257321 0.265587 0.284411 0.311239 0.336814 0.345812 0.352059 0.356796 0.408206 0.414809 0.418848 0.490522 0.496838 0.544553 0.580943 0.614944 0.643960 0.650565 0.664866 0.773875 0.816042 0.852657 0.908370 0.992791 1.027813 1.028911 1.045134 1.081050 1.107170 1.176796 1.225398 1.300350 1.305367 22.381415 22.547445 22.557561 22.571326 22.606850 31.459881 31.460132 22.047842 22.047844 15.960128 15.947142 15.950218 15.956032 15.957184 2.085367 2.265907 1.619006 1.357349 1.441090 1.448164 1.164102 1.099075 1.015883 1.146658 1.224075 1.141849 1.781548 1.808195 1.454057 1.680105 1.651254 1.517640 1.792680 1.785482 1.840271 1.993511 1.394060 1.431673 1.213304 1.397692 1.175523 1.217217 1.078923 0.913621 1.237269 1.296003 1.464773 1.849406 1.159330 1.480555 1.384848 1.050957 1.381840 1.893784 2.601761 1.851222 1.441424 1.340816 1.339824 1.334247 1.698781 1.673856 2.066494 2.458370 2.052327 1.962016 1.925417 1.730250 3.787839 4.069547 3.640755 3.160741 3.622145 2.651775 2.807268 2.551368 2.724144 2.572689 2.528834 3.253016 3.840586 3.948541 57.417362 57.399001 57.412475 57.397758 57.379005 80.061735 80.060102 3.015354241046D+02 PT325.900S 2017-04-27T19:13:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H 0.044374 0.044296 0.228674 -0.686102 -0.686137 -0.201462 -0.201429 0.248033 0.240433 0.240409 0.240433 0.248057 0.240421 0.00000 -9.93593 -9.93591 -0.86936 -0.85676 -0.79567 -0.66817 -0.63186 -0.55090 -0.46030 -0.43300 -0.38966 -0.38542 -0.38509 -0.35957 -0.33539 -0.32365 -0.32198 -0.31551 -0.31012 -0.30654 -0.05860 -0.04525 -0.02418 -0.01168 0.02760 0.08466 0.08746 0.09749 0.11452 0.13181 0.13636 0.14441 0.17273 0.17953 0.22423 0.23591 0.24962 0.25732 0.26559 0.28441 0.31124 0.33681 0.34581 0.35206 0.35680 0.40821 0.41481 0.41885 0.49052 0.49684 0.54455 0.58094 0.61494 0.64396 0.65057 0.66487 0.77387 0.81604 0.85266 0.90837 0.99279 1.02781 1.02891 1.04513 1.08105 1.10717 1.17680 1.22540 1.30035 1.30537 22.38141 22.54745 22.55756 22.57133 22.60685 31.45988 31.46013 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 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0.98392 1.61926 0.05474 0.11618 0.28336 -0.45405 -0.06474 -0.06243 0.07364 -0.13556 0.06199 0.00883 -0.02818 1 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.16048 0.82957 0.95890 0.75378 0.98702 0.88826 0.82116 0.17404 0.19171 0.21689 1.16048 0.82957 0.95891 0.75377 0.98700 0.88828 0.82116 0.17405 0.19170 0.21689 1.17435 0.81401 0.73490 0.51622 0.81508 0.86319 0.92155 0.01981 -0.00618 -0.04997 1.17426 0.81432 0.72736 0.72508 0.94601 0.89673 0.85913 0.20590 0.18078 0.13102 1.17426 0.81432 0.72735 0.72508 0.94601 0.89672 0.85915 0.20589 0.18077 0.13103 1.17464 0.81376 0.78340 0.33796 0.88888 0.83514 0.78434 0.14187 0.18557 0.23138 1.17464 0.81376 0.78339 0.33799 0.88886 0.83516 0.78434 0.14190 0.18554 0.23140 0.50783 0.24449 0.50785 0.25556 0.50785 0.25556 0.50785 0.25557 0.50783 0.24450 0.50785 0.25556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H 0.018183 0.018209 0.197038 -0.660600 -0.660595 -0.176947 -0.177002 0.247681 0.236591 0.236591 0.236585 0.247673 0.236591 0.00000 5.09722152e-05 1.80023628e+00 -1.78955754e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 4.5757 -0.0005 4.5757 -55.2314 -42.5218 -38.1490 -0.0001 0.0101 0.0008 -9.9307 2.7789 7.1517 -0.0001 0.0101 0.0008 -0.0008 -3.9830 -0.0014 0.0002 18.3213 -0.0043 -0.0002 -2.7018 -0.0013 -0.0129 -581.1477 -316.0292 -198.2496 -0.0025 0.1459 -0.0080 0.0140 0.0934 0.0118 -152.6563 -115.8685 -85.7198 0.0099 0.0423 -0.0012 0 -303.1730383 6.161E-9 3.078E-5 -7.3832024,2.0660738,5.3171286,-0.0000543,0.0075309,0.0006198 C01 [X(C5H6N2)] 0.000051 1.8002363 -0.000179 @ -0.000043258 0.000049324 -0.000005417 0.000031226 0.000065705 -0.000015945 -0.000012784 -0.000064094 -0.000021564 0.000002475 0.000019192 -0.000033807 0.000002401 0.000024135 0.000035086 0.000012360 -0.000050752 0.000011755 0.000007850 -0.000084004 0.000032552 0.000000006 -0.000019082 0.000022330 0.000033999 0.000019297 0.000000177 -0.000034571 0.000019282 -0.000001096 -0.000033795 0.000019742 -0.000000738 -0.000000089 -0.000019015 -0.000022560 0.000034181 0.000020271 -0.000000773 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.2,4.2,6.1,7.1/rA:13N1N1CCCC2C2HHHHHH/rB:;;s3;s3;s1s3;s2s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000023742 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.0669 0 1 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.2,4.2,6.1,7.1/rA:13N1N1CCCC2C2HHHHHH/rB:;;s3;s3;s1s3;s2s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3710.inp" -scrdir="/scratch/" chk=000023742-Freq.chk nprocshared=8 mem=31GB #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 000023742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 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 (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| 0.000083 0.000031 0.001442 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.099637e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 253.5661513774 82 192 82 25 25 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.2,4.2,6.1,7.1/rA:13N1N1CCCC2C2HHHHHH/rB:;;s3;s3;s1s3;s2s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 0.000000 4.408361 0.000000 2.680522 2.680535 0.000000 3.513445 3.513446 1.564625 0.000000 3.513549 3.513866 1.564623 2.575150 0.000000 1.192293 3.478096 1.488630 2.490668 2.490646 0.000000 3.478381 1.192292 1.488630 2.490648 2.490657 2.421894 0.000000 3.593071 3.592912 2.214803 1.101800 3.540682 2.754473 2.754485 0.000000 3.563627 4.540725 2.193193 1.102844 2.804136 2.738410 3.442210 1.793973 0.000000 4.540722 3.563791 2.193200 1.102841 2.804183 3.442228 2.738358 1.793969 1.796165 0.000000 4.540799 3.564252 2.193191 2.804133 1.102843 3.442207 2.738397 3.816730 3.144601 2.581224 0.000000 3.593302 3.593560 2.214802 3.540683 1.101800 2.754481 2.754462 4.396818 3.816735 3.816750 1.793973 0.000000 3.563682 4.541053 2.193197 2.804183 1.102842 2.738357 3.442219 3.816750 2.581228 3.144736 1.796165 1.793969 0.000000 C5H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0669 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:3.2,4.2,6.1,7.1/rA:13N1N1CCCC2C2HHHHHH/rB:;;s3;s3;s1s3;s2s3;s4;s4;s4;s5;s5;s5;/rC:;;;;;;;;;;;;; 3.2696267 2.1901091 1.8523371 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= 1485 NPrTT= 7668 LenC2= 1457 LenP2D= 5699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.90D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -303.042644974757 -302.980088859641 0.062556115116 -303.125388566675 -0.145299707034 -303.144503738103 -0.019115171428 -303.169247814297 -0.024744076194 -303.173023795162 -0.003775980865 -303.173082735237 -0.000058940075 -303.173083962750 -0.000001227513 -303.173038245144 0.000045717607 -303.173038189695 0.000000055448 -303.173038278117 -0.000000088422 -303.173038290808 -0.000000012691 -303.173038292892 -0.000000002084 -303.173038292991 -0.000000000099 -303.173038292996 -0.000000000005 -303.173038292999 -0.000000000002 -303.173038293 16 3.015354227786e+02 -1.211337297306e+03 3.530626848574e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734854. IVT= 40032 IEndB= 40032 NGot= 4160749568 MDV= 4154917631 LenX= 4154917631 LenY= 4154910466 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6719442. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.39D-15 2.38D-09 XBig12= 1.04D+02 4.84D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.39D-15 2.38D-09 XBig12= 1.17D+02 3.59D+00. 39 vectors produced by pass 2 Test12= 3.39D-15 2.38D-09 XBig12= 9.99D-01 2.06D-01. 39 vectors produced by pass 3 Test12= 3.39D-15 2.38D-09 XBig12= 1.24D-03 1.13D-02. 22 vectors produced by pass 4 Test12= 3.39D-15 2.38D-09 XBig12= 2.47D-07 9.29D-05. 4 vectors produced by pass 5 Test12= 3.39D-15 2.38D-09 XBig12= 1.45D-11 8.01D-07. 2 vectors produced by pass 6 Test12= 3.39D-15 2.38D-09 XBig12= 9.81D-15 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 184 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.008 0.001 57.275 -0.001 -0.001 47.609 139.512 0.003 100.470 -0.005 -0.007 68.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT141.400S 2017-04-27T19:14:22.000+02:00 -14.03989 -14.03989 -10.02203 -9.97270 -9.97267 -9.93593 -9.93591 -0.86936 -0.85676 -0.79567 -0.66817 -0.63186 -0.55090 -0.46030 -0.43300 -0.38966 -0.38542 -0.38509 -0.35957 -0.33539 -0.32365 -0.32198 -0.31551 -0.31012 -0.30654 -0.05860 -0.04525 -0.02418 -0.01168 0.02760 0.08466 0.08746 0.09749 0.11452 0.13181 0.13636 0.14441 0.17273 0.17953 0.22423 0.23591 0.24962 0.25732 0.26559 0.28441 0.31124 0.33681 0.34581 0.35206 0.35680 0.40821 0.41481 0.41885 0.49052 0.49684 0.54455 0.58094 0.61494 0.64396 0.65057 0.66487 0.77387 0.81604 0.85266 0.90837 0.99279 1.02781 1.02891 1.04513 1.08105 1.10717 1.17680 1.22540 1.30035 1.30537 22.38141 22.54744 22.55756 22.57133 22.60685 31.45988 31.46013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C H H H H H H 0.018183 0.018209 0.197039 -0.660599 -0.660595 -0.176947 -0.177002 0.247681 0.236591 0.236591 0.236585 0.247673 0.236591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N N C C C C C 0.018183 0.018209 0.197039 0.060264 0.060254 -0.176947 -0.177002 0.00000 1.59810042e-04 1.80023637e+00 2.88656771e-04 7.00076908e+01 5.51716802e-04 5.72746197e+01 -9.42928207e-04 -1.05129019e-03 4.76088901e+01 -12.9868 -0.6751 -0.0004 -0.0002 0.0007 4.1021 129.0133 174.6635 183.4860 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 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 129.0133 174.6625 183.4854 209.0716 228.2750 276.1085 337.1322 467.5159 503.5905 565.7243 583.1232 654.6770 873.2466 936.8586 938.5824 1022.9359 1122.6270 1185.0419 1215.4128 1382.3470 1401.6074 1459.4882 1463.4432 1474.2614 1485.8183 2196.6267 2198.1534 3006.2988 3006.8703 3112.9392 3116.6536 3119.7055 3122.2813 9.8552 2.7664 5.4605 1.1101 1.5703 1.7330 2.4894 5.9412 6.9108 12.2303 5.6600 5.1338 2.0811 2.4553 1.6408 1.2776 3.3353 2.2985 2.7027 1.1620 1.1750 1.0469 1.0459 1.0461 1.0536 12.6506 12.6351 1.0338 1.0342 1.1022 1.1015 1.1023 1.1022 0.0966 0.0497 0.1083 0.0286 0.0482 0.0778 0.1667 0.7651 1.0326 2.3062 1.1339 1.2964 0.9350 1.2697 0.8516 0.7877 2.4766 1.9018 2.3523 1.3083 1.3600 1.3139 1.3197 1.3396 1.3705 35.9645 35.9704 5.5049 5.5089 6.2931 6.3039 6.3210 6.3306 6.0021 0.0000 5.3354 0.0000 0.0117 0.0517 0.4920 0.3555 0.0000 0.4399 2.5559 4.9195 0.1438 0.3441 1.3344 0.0000 6.8308 13.3675 40.5617 12.9813 7.2133 9.6413 0.0000 12.3026 19.9712 1.6422 1.9695 8.9489 10.7663 0.0000 27.5690 10.5860 14.3451 7 7 6 6 6 6 6 1 1 1 1 1 1 0.38 0.36 0.00 -0.38 0.36 0.00 0.00 -0.20 0.00 0.00 -0.21 0.01 0.00 -0.21 -0.01 0.10 -0.06 0.00 -0.10 -0.06 0.00 0.00 -0.23 0.00 0.00 -0.21 0.03 0.00 -0.21 0.03 0.00 -0.21 -0.03 0.00 -0.23 0.00 0.00 -0.21 -0.03 0.00 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724.55 813.95 838.98 941.93 1256.41 1347.93 1350.41 1471.77 1615.21 1705.01 1748.71 1988.89 2016.60 2099.88 2105.57 2121.13 2137.76 3160.45 3162.65 4325.39 4326.21 4478.82 4484.16 4488.55 4492.26 0.098311 0.106138 0.107082 0.066720 -303.074727 -303.066901 -303.065956 -303.106318 66.602 27.245 84.949 0.000 0.000 0.000 0.889 2.981 39.535 0.889 2.981 27.585 64.825 21.284 17.828 1 0.612 1.924 2.961 2 0.627 1.874 2.385 3 0.631 1.862 2.293 4 0.642 1.827 2.052 5 0.651 1.798 1.892 6 0.678 1.718 1.558 7 0.718 1.601 1.226 8 0.825 1.322 0.745 9 0.859 1.242 0.649 10 0.922 1.105 0.513 11 0.940 1.068 0.480 0.204644e-30 -30.689002 -70.664038 0.339517e+15 14.530862 33.458547 0.239528e-43 -43.620644 -100.440244 1 0.158058e+01 0.198816 0.457791 2 0.115203e+01 0.061462 0.141521 3 0.109331e+01 0.038745 0.089213 4 0.950344e+00 -0.022119 -0.050931 5 0.863461e+00 -0.063757 -0.146806 6 0.697749e+00 -0.156301 -0.359896 7 0.551773e+00 -0.258239 -0.594618 8 0.361542e+00 -0.441841 -1.017376 9 0.325321e+00 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