Gaussian 09 GINC-KIMIK2069 CBGUSER 000270573 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,9,10,5,7,6,8,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1s2;s3s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8394.inp" -scrdir="/scratch/" chk=000270573.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270573 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 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 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 9 6 9 7 10 8 10 7 11 8 12 13 14 19 20 21 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.3885 1.4307 1.3885 1.4307 1.3885 1.4307 1.3885 1.4307 1.4127 1.3993 1.4127 1.3993 1.3993 1.3993 1.0969 1.1079 1.1079 1.0969 1.3984 1.0876 1.3984 1.0876 1.3984 1.0876 1.3984 1.0876 1.3988 1.0894 1.3988 1.0894 1.0894 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 8 1 1 7 2 2 8 3 3 5 4 4 6 1 1 1 2 2 19 3 3 3 4 4 21 5 5 15 6 6 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 10 10 7 11 11 8 12 12 5 13 13 6 14 14 2 19 20 19 20 20 4 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 117.097 117.099 117.0989 117.097 118.255 121.3033 120.2323 118.2517 121.309 120.2297 118.2516 121.3091 120.2297 118.255 121.3032 120.2323 109.1704 112.441 102.5267 112.448 102.5329 116.8033 109.1705 102.5329 112.4481 102.5266 112.441 116.8033 119.1856 120.0663 120.7431 119.1853 120.0702 120.7394 119.1853 120.0702 120.7394 119.1856 120.0662 120.7431 120.5811 119.5474 119.8705 120.5829 119.5461 119.8701 120.5829 119.5461 119.87 120.5811 119.5475 119.8705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 5 5 5 9 9 6 6 6 10 10 7 7 7 10 10 8 8 8 1 1 11 11 1 1 7 7 2 2 12 12 2 2 8 8 3 3 5 5 4 4 6 6 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 9 9 9 6 6 9 9 9 7 7 10 10 10 8 8 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 11 2 19 20 8 12 1 19 20 5 13 4 21 22 6 14 3 21 22 3 13 3 13 15 23 15 23 4 14 4 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 117.1548 -68.0927 -82.6919 42.8269 169.0929 -117.2417 68.0086 82.7377 -42.7771 -169.0513 -117.2418 68.0087 82.7378 -169.0513 -42.777 117.1548 -68.0929 -82.6918 169.093 42.8271 0.0029 174.8111 -174.8078 0.0005 -175.1025 4.0846 -0.4527 178.7343 0.0028 -174.8078 174.8112 0.0007 175.0991 -4.0868 0.4521 -178.7337 175.0991 -4.0869 0.4524 -178.7336 -175.1024 4.0846 -0.4528 178.7343 0.4538 -179.8997 -178.7276 0.9189 -0.4544 179.9018 178.7258 -0.918 -0.4546 179.9017 178.7258 -0.9179 0.4538 -179.8997 -178.7276 0.9189 0.0007 179.6432 -179.6447 -0.0022 0.0006 -179.6447 179.6433 -0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 8778 NPrTT= 45564 LenC2= 8233 LenP2D= 27913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.78D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.01125 0.01742 0.01786 0.01978 0.01986 0.01996 0.02056 0.02079 0.02103 0.02104 0.02106 0.02106 0.02107 0.02108 0.02109 0.02109 0.02114 0.02128 0.02288 0.03157 0.03993 0.06802 0.08162 0.09844 0.10028 0.10868 0.11635 0.12220 0.12531 0.12605 0.13627 0.15224 0.15421 0.15808 0.15974 0.15994 0.15996 0.15997 0.15998 0.16121 0.16522 0.20744 0.21999 0.22024 0.22446 0.22617 0.23281 0.24442 0.24444 0.24882 0.25613 0.32820 0.33148 0.34022 0.34286 0.34880 0.34881 0.34881 0.34929 0.35048 0.35087 0.35088 0.35093 0.38141 0.38788 0.39471 0.40657 0.40875 0.41270 0.41753 0.41759 0.42303 0.43776 0.44266 0.45763 0.45808 0.45838 0.45862 0.46169 0.46266 0.47057 0.47324 0.47847 RFO step: Lambda=-3.43002876D-07. 1 2 0.00153030 0.00000071 0.00000407 0.00000404 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 2.67362 2.75630 2.68202 2.75244 2.68202 2.75245 2.67362 2.75630 2.68482 2.67300 2.68482 2.66867 2.66867 2.67300 2.09850 2.07493 2.07493 2.09850 2.66922 2.07090 2.66959 2.07077 2.66959 2.07077 2.66922 2.07090 2.67147 2.06953 2.67147 2.06918 2.06918 2.06953 2.06068 2.03451 2.03451 2.06068 2.07183 2.12228 2.08638 2.09218 2.09506 2.09403 2.09218 2.09506 2.09403 2.07183 2.12228 2.08638 1.97468 1.92669 1.83989 1.92162 1.82795 1.97070 1.97468 1.82795 1.92162 1.83989 1.92669 1.97070 2.09917 2.08366 2.10005 2.09970 2.07238 2.11095 2.09970 2.07238 2.11095 2.09917 2.08366 2.10005 2.09645 2.08893 2.09760 2.09033 2.09322 2.09949 2.09033 2.09322 2.09949 2.09645 2.08893 2.09760 2.15364 -1.06723 -1.58112 0.58116 2.71454 -1.82340 1.38468 1.38833 -0.77673 -2.90014 -1.82340 1.38468 1.38833 -2.90014 -0.77673 2.15365 -1.06722 -1.58113 2.71454 0.58115 -0.00886 3.06629 -3.07284 0.00231 -3.08244 0.03262 -0.02077 3.09429 -0.00886 -3.07284 3.06629 0.00231 3.09172 -0.03130 0.01669 -3.10633 3.09172 -0.03130 0.01669 -3.10633 -3.08243 0.03262 -0.02076 3.09429 0.02033 3.14036 -3.09448 0.02555 -0.01721 -3.14074 3.10540 -0.01814 -0.01721 -3.14074 3.10539 -0.01814 0.02032 3.14035 -3.09447 0.02555 -0.00128 3.12218 -3.12120 0.00226 -0.00128 -3.12120 3.12218 0.00226 -0.00004 -0.00005 0.00014 0.00004 0.00014 0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00011 0.00000 0.00002 -0.00006 0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00002 -0.00006 0.00004 -0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00011 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00011 0.00015 -0.00015 0.00015 -0.00012 -0.00012 -0.00015 0.00021 -0.00010 -0.00010 0.00021 0.00007 0.00006 0.00007 0.00005 0.00007 0.00005 0.00007 0.00006 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00016 -0.00010 -0.00010 -0.00016 0.00022 -0.00018 -0.00005 0.00014 -0.00011 -0.00003 0.00014 -0.00011 -0.00003 0.00022 -0.00018 -0.00005 0.00005 -0.00002 0.00006 0.00004 0.00012 -0.00024 0.00005 0.00012 0.00004 0.00006 -0.00002 -0.00024 0.00009 -0.00004 -0.00005 0.00008 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 0.00009 -0.00004 -0.00005 -0.00005 -0.00005 0.00010 -0.00004 -0.00004 0.00009 -0.00004 -0.00004 0.00009 -0.00005 -0.00005 0.00010 0.00028 0.00015 -0.00010 -0.00003 -0.00030 0.00045 0.00039 -0.00020 -0.00024 -0.00004 0.00045 0.00039 -0.00020 -0.00004 -0.00024 0.00028 0.00015 -0.00010 -0.00030 -0.00003 -0.00006 0.00000 0.00008 0.00014 -0.00007 0.00001 -0.00020 -0.00011 -0.00006 0.00008 0.00000 0.00014 0.00008 0.00021 0.00001 0.00014 0.00008 0.00021 0.00001 0.00014 -0.00007 0.00001 -0.00020 -0.00011 0.00010 0.00007 0.00002 -0.00001 -0.00010 0.00010 -0.00023 -0.00003 -0.00010 0.00010 -0.00023 -0.00003 0.00010 0.00007 0.00002 -0.00001 0.00005 -0.00016 0.00008 -0.00012 0.00005 0.00008 -0.00016 -0.00012 -0.00020 -0.00012 0.00048 0.00005 0.00048 0.00005 -0.00020 -0.00012 -0.00009 -0.00005 -0.00009 0.00010 0.00010 -0.00005 0.00008 0.00008 0.00008 0.00008 0.00005 0.00004 0.00012 0.00002 0.00012 0.00002 0.00005 0.00004 -0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00038 0.00073 0.00073 0.00038 0.00007 -0.00019 0.00014 0.00021 0.00007 -0.00027 0.00021 0.00007 -0.00027 0.00007 -0.00019 0.00014 -0.00007 0.00039 -0.00044 0.00023 0.00022 -0.00039 -0.00007 0.00022 0.00023 -0.00044 0.00039 -0.00040 0.00014 -0.00025 0.00012 0.00018 0.00005 -0.00024 0.00018 0.00005 -0.00024 0.00014 -0.00025 0.00012 -0.00019 -0.00004 0.00023 0.00001 -0.00013 0.00013 0.00001 -0.00013 0.00013 -0.00019 -0.00004 0.00023 -0.00076 -0.00044 0.00149 0.00205 0.00152 -0.00070 -0.00086 -0.00114 -0.00178 -0.00156 -0.00070 -0.00086 -0.00114 -0.00156 -0.00178 -0.00076 -0.00044 0.00149 0.00152 0.00205 0.00034 0.00051 0.00004 0.00022 -0.00046 -0.00025 -0.00015 0.00006 0.00034 0.00004 0.00052 0.00022 0.00001 0.00037 -0.00017 0.00019 0.00001 0.00037 -0.00017 0.00019 -0.00047 -0.00025 -0.00015 0.00006 0.00003 0.00013 -0.00018 -0.00008 0.00005 -0.00005 -0.00032 -0.00042 0.00005 -0.00005 -0.00032 -0.00042 0.00003 0.00013 -0.00018 -0.00008 0.00003 0.00012 -0.00007 0.00002 0.00003 -0.00007 0.00012 0.00002 -0.00022 -0.00023 0.00042 0.00002 0.00042 0.00002 -0.00022 -0.00023 0.00006 -0.00019 0.00006 -0.00002 -0.00002 -0.00019 0.00029 -0.00002 -0.00002 0.00029 0.00012 0.00010 0.00019 0.00008 0.00019 0.00008 0.00012 0.00010 -0.00007 0.00000 -0.00007 0.00001 0.00001 0.00000 0.00022 0.00062 0.00062 0.00022 0.00029 -0.00037 0.00009 0.00035 -0.00003 -0.00030 0.00035 -0.00003 -0.00030 0.00029 -0.00037 0.00009 -0.00002 0.00037 -0.00038 0.00027 0.00034 -0.00064 -0.00002 0.00034 0.00027 -0.00038 0.00037 -0.00064 0.00023 -0.00030 0.00007 0.00025 0.00002 -0.00028 0.00025 0.00002 -0.00028 0.00023 -0.00030 0.00007 -0.00023 -0.00009 0.00033 -0.00004 -0.00018 0.00021 -0.00004 -0.00018 0.00021 -0.00023 -0.00009 0.00033 -0.00048 -0.00030 0.00138 0.00200 0.00121 -0.00026 -0.00049 -0.00135 -0.00203 -0.00161 -0.00026 -0.00048 -0.00135 -0.00161 -0.00203 -0.00048 -0.00030 0.00138 0.00121 0.00200 0.00027 0.00051 0.00012 0.00036 -0.00053 -0.00024 -0.00034 -0.00005 0.00027 0.00012 0.00051 0.00036 0.00010 0.00058 -0.00016 0.00033 0.00010 0.00058 -0.00016 0.00033 -0.00053 -0.00024 -0.00034 -0.00005 0.00013 0.00020 -0.00016 -0.00009 -0.00006 0.00005 -0.00055 -0.00045 -0.00006 0.00005 -0.00055 -0.00045 0.00013 0.00020 -0.00016 -0.00009 0.00007 -0.00004 0.00001 -0.00010 0.00007 0.00001 -0.00004 -0.00010 2.67340 2.75607 2.68243 2.75246 2.68243 2.75246 2.67340 2.75607 2.68488 2.67281 2.68488 2.66865 2.66865 2.67281 2.09879 2.07491 2.07491 2.09879 2.66933 2.07099 2.66978 2.07085 2.66978 2.07085 2.66933 2.07099 2.67140 2.06953 2.67140 2.06919 2.06919 2.06953 2.06090 2.03514 2.03513 2.06090 2.07212 2.12191 2.08646 2.09253 2.09503 2.09373 2.09253 2.09503 2.09373 2.07212 2.12191 2.08646 1.97466 1.92706 1.83951 1.92189 1.82828 1.97006 1.97465 1.82828 1.92189 1.83951 1.92706 1.97006 2.09940 2.08336 2.10012 2.09995 2.07240 2.11067 2.09995 2.07240 2.11067 2.09940 2.08336 2.10012 2.09622 2.08884 2.09793 2.09029 2.09305 2.09970 2.09029 2.09305 2.09970 2.09622 2.08884 2.09792 2.15316 -1.06753 -1.57974 0.58316 2.71575 -1.82366 1.38419 1.38698 -0.77876 -2.90175 -1.82366 1.38419 1.38697 -2.90175 -0.77876 2.15316 -1.06753 -1.57975 2.71575 0.58316 -0.00858 3.06680 -3.07272 0.00266 -3.08297 0.03238 -0.02111 3.09424 -0.00859 -3.07272 3.06680 0.00266 3.09182 -0.03072 0.01653 -3.10601 3.09182 -0.03072 0.01653 -3.10600 -3.08297 0.03238 -0.02111 3.09424 0.02046 3.14055 -3.09464 0.02546 -0.01727 -3.14069 3.10484 -0.01858 -0.01727 -3.14069 3.10484 -0.01858 0.02045 3.14055 -3.09464 0.02546 -0.00121 3.12215 -3.12119 0.00216 -0.00121 -3.12119 3.12215 0.00216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000030 0.005518 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.273285e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 5 9 6 9 7 10 8 10 7 11 8 12 13 14 19 20 21 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.4148 1.4586 1.4193 1.4565 1.4193 1.4565 1.4148 1.4586 1.4207 1.4145 1.4207 1.4122 1.4122 1.4145 1.1105 1.098 1.098 1.1105 1.4125 1.0959 1.4127 1.0958 1.4127 1.0958 1.4125 1.0959 1.4137 1.0952 1.4137 1.095 1.095 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 8 1 1 7 2 2 8 3 3 5 4 4 6 1 1 1 2 2 19 3 3 3 4 4 21 5 5 15 6 6 16 7 7 17 8 8 18 11 11 17 12 12 18 13 13 15 14 14 16 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 9 10 10 7 11 11 8 12 12 5 13 13 6 14 14 2 19 20 19 20 20 4 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 118.068 116.569 116.5689 118.0682 118.7071 121.5977 119.5406 119.8732 120.0378 119.9792 119.8733 120.0378 119.9791 118.7069 121.5978 119.5406 113.1407 110.3914 105.4181 110.1006 104.7335 112.9127 113.1406 104.7335 110.1007 105.4181 110.3914 112.9127 120.2735 119.3848 120.3241 120.304 118.7389 120.9484 120.304 118.7388 120.9484 120.2735 119.3848 120.3241 120.118 119.687 120.1835 119.7672 119.9328 120.2918 119.7672 119.9328 120.2919 120.118 119.6869 120.1835 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 5 5 5 9 9 6 6 6 10 10 7 7 7 10 10 8 8 8 1 1 11 11 1 1 7 7 2 2 12 12 2 2 8 8 3 3 5 5 4 4 6 6 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 9 9 9 6 6 9 9 9 7 7 10 10 10 8 8 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 11 2 19 20 8 12 1 19 20 5 13 4 21 22 6 14 3 21 22 3 13 3 13 15 23 15 23 4 14 4 14 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 123.3945 -61.1478 -90.5917 33.2978 155.5319 -104.473 79.3364 79.5455 -44.5031 -166.1655 -104.4731 79.3363 79.5452 -166.1658 -44.5035 123.3949 -61.1474 -90.5919 155.5317 33.2976 -0.5074 175.6855 -176.0606 0.1322 -176.6106 1.8688 -1.1899 177.2895 -0.5076 -176.0608 175.6853 0.1321 177.1426 -1.7932 0.956 -177.9798 177.1426 -1.7933 0.956 -177.9799 -176.6104 1.8689 -1.1897 177.2895 1.1646 179.9291 -177.3004 1.4641 -0.986 -179.9511 177.9261 -1.0391 -0.9861 -179.9512 177.926 -1.0391 1.1645 179.929 -177.3003 1.4642 -0.0735 178.8878 -178.8318 0.1296 -0.0735 -178.8318 178.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1473999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,9,10,5,7,6,8,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1s2;s3s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332010 0.000000 2.727227 3.587202 0.000000 3.589438 2.727229 2.332010 0.000000 1.388461 3.056976 2.404269 3.633847 0.000000 3.057431 1.388459 3.632318 2.404314 3.181236 0.000000 2.404313 3.632319 1.388459 3.057432 1.412715 3.480278 0.000000 3.633846 2.404270 3.056975 1.388461 3.481337 1.412715 3.181235 0.000000 1.430730 1.430708 3.736381 3.737435 2.405102 2.405107 3.457721 3.458305 0.000000 3.737433 3.736382 1.430707 1.430730 3.458304 3.457721 2.405106 2.405102 4.369831 0.000000 2.429957 3.968946 3.687869 4.842970 1.399280 3.923318 2.438114 4.402518 3.093968 4.680145 0.000000 3.968702 2.430037 4.841482 3.687896 3.922817 1.399295 4.401299 2.438095 3.093417 4.679674 4.222401 0.000000 3.687896 4.841483 2.430038 3.968703 2.438095 4.401301 1.399296 3.922818 4.679675 3.093416 2.821763 5.077811 0.000000 4.842970 3.687869 3.968947 2.429956 4.402519 2.438114 3.923318 1.399280 4.680146 3.093969 5.079161 2.821763 4.222403 0.000000 3.693093 5.085500 4.177808 5.448180 2.412898 4.743178 2.792547 4.947419 4.406433 5.052539 1.398446 4.907858 2.429558 5.295331 0.000000 5.085634 3.693145 5.447285 4.177772 4.743111 2.412912 4.946720 2.792503 4.406092 5.052429 4.908153 1.398450 5.294392 2.429533 5.241771 0.000000 4.177772 5.447284 3.693145 5.085633 2.792502 4.946720 2.412912 4.743110 5.052429 4.406091 2.429533 5.294390 1.398449 4.908152 1.398784 5.424890 0.000000 5.448180 4.177808 5.085500 3.693092 4.947420 2.792547 4.743178 2.412899 5.052540 4.406434 5.295332 2.429558 4.907860 1.398446 5.425503 1.398784 5.241771 0.000000 2.109143 2.109207 4.433044 4.433883 2.622486 2.622332 3.840943 3.841323 1.096945 5.056619 2.795814 2.794900 4.852523 4.852759 4.064532 4.063833 4.931335 4.931154 0.000000 1.990507 1.990574 4.345420 4.346457 3.260221 3.260227 4.284629 4.285139 1.107931 5.014149 3.967083 3.966584 5.583538 5.583923 5.335061 5.334693 6.009627 6.009664 1.877995 0.000000 4.346456 4.345421 1.990574 1.990507 4.285139 4.284630 3.260227 3.260221 5.014149 1.107932 5.583923 5.583538 3.966585 3.967084 6.009664 6.009628 5.334692 5.335062 5.834535 5.472564 0.000000 4.433881 4.433045 2.109207 2.109142 3.841323 3.840943 2.622331 2.622486 5.056619 1.096945 4.852758 4.852522 2.794900 2.795814 4.931153 4.931336 4.063831 4.064533 5.575984 5.834534 1.877995 0.000000 2.677886 4.135652 4.560494 5.544078 2.160067 4.267814 3.424145 5.027569 3.016258 5.561716 1.087635 4.377410 3.909252 5.767832 2.166481 5.197452 3.418009 5.831488 2.459972 3.747189 6.433188 5.823324 0.000000 4.134738 2.678078 5.542267 4.560582 4.266756 2.160116 5.025991 3.424153 3.015276 5.561094 4.376859 1.087628 5.766220 3.909244 5.196731 2.166439 5.830235 3.417995 2.458425 3.746321 6.432657 5.822916 4.257380 0.000000 4.560583 5.542268 2.678080 4.134739 3.424154 5.025993 2.160117 4.266757 5.561095 3.015275 3.909244 5.766220 1.087628 4.376861 3.417996 5.830237 2.166439 5.196732 5.822917 6.432658 3.746321 2.458425 4.996620 6.563517 0.000000 5.544078 4.560495 4.135653 2.677885 5.027570 3.424145 4.267815 2.160067 5.561717 3.016258 5.767832 3.909252 4.377412 1.087636 5.831489 3.418010 5.197452 2.166482 5.823325 6.433188 3.747189 2.459973 6.565307 4.996620 4.257382 0.000000 4.578799 5.922901 5.266885 6.469926 3.400026 5.551184 3.881937 5.858977 5.157995 6.120212 2.155237 5.495459 3.413812 6.100419 1.089407 5.736948 2.158999 6.032426 4.635811 6.057492 7.091065 5.944348 2.491748 5.654482 4.315050 6.662940 0.000000 5.922713 4.578868 6.468986 5.266857 5.550869 3.400040 5.858183 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2.729011 2.915164 4.845350 4.779818 4.005352 4.142492 4.908046 4.931636 0.000000 2.045633 2.034840 4.620131 4.392412 3.304914 3.313056 4.423308 4.322654 1.098006 5.139813 3.912432 4.034208 5.696898 5.624337 5.309715 5.403949 6.066691 6.071487 1.840707 0.000000 4.392414 4.620128 2.034840 2.045633 4.322654 4.423308 3.313055 3.304915 5.139812 1.098006 5.624337 5.696900 4.034207 3.912434 6.071487 6.066693 5.403949 5.309717 5.873317 5.768311 0.000000 4.322566 4.524379 2.113381 2.118799 3.759881 3.853201 2.631764 2.603049 4.980175 1.110477 4.779821 4.845357 2.915162 2.729013 4.931637 4.908054 4.142490 4.005358 5.392946 5.873321 1.840707 0.000000 2.705324 4.194251 4.625966 5.481752 2.173226 4.395894 3.440109 5.061252 2.986580 5.529976 1.095871 4.632977 3.919038 5.831135 2.181538 5.448980 3.443454 5.995158 2.371194 3.599599 6.474109 5.729600 0.000000 4.369741 2.663245 5.897795 4.600172 4.618587 2.164077 5.411549 3.437788 3.182292 5.678846 4.751974 1.095805 6.193451 3.919079 5.612308 2.188301 6.278749 3.444743 2.694009 3.810066 6.579334 5.831190 4.592228 0.000000 4.600173 5.897788 2.663244 4.369733 3.437788 5.411544 2.164077 4.618579 5.678843 3.182288 3.919078 6.193449 1.095805 4.751963 3.444743 6.278747 2.188301 5.612303 5.831183 6.579333 3.810065 2.694003 5.013872 6.997548 0.000000 5.481757 4.625966 4.194251 2.705326 5.061251 3.440109 4.395890 2.173226 5.529976 2.986581 5.831133 3.919039 4.632967 1.095871 5.995151 3.443455 5.448968 2.181538 5.729596 6.474109 3.599601 2.371194 6.594544 5.013873 4.592215 0.000000 4.639594 6.088989 5.340085 6.535072 3.440922 5.792929 3.922316 6.030120 5.182961 6.174503 2.174098 5.849340 3.439035 6.309543 1.095150 6.117680 2.180511 6.340696 4.560523 5.983227 7.156043 5.950042 2.508292 6.058652 4.354759 6.839051 0.000000 6.108727 4.626426 6.768482 5.342518 5.857497 3.440710 6.217408 3.929982 5.286377 6.217442 5.845467 2.176769 6.541077 3.442511 6.169098 1.094966 6.511071 2.181518 4.758411 6.128540 7.149676 5.925431 5.968456 2.522665 7.126811 4.350520 6.498784 0.000000 5.342519 6.768474 4.626425 6.108717 3.929982 6.217401 3.440711 5.857487 6.217437 5.286373 3.442511 6.541074 2.176769 5.845454 2.181518 6.511069 1.094966 6.169090 5.925422 7.149673 6.128539 4.758407 4.350520 7.126810 2.522665 5.968440 2.516600 7.065830 0.000000 6.535079 5.340085 6.088994 4.639594 6.030125 3.922315 5.792931 3.440921 6.174504 5.182964 6.309548 3.439035 5.849337 2.174098 6.340697 2.180511 6.117675 1.095150 5.950041 7.156043 5.983230 4.560530 6.839059 4.354759 6.058647 2.508292 6.870798 2.516600 6.498776 0.000000 0.5860075 0.3766307 0.3685338 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= 198 198 198 198 198 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 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= 8778 NPrTT= 45564 LenC2= 8195 LenP2D= 27603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.214335615782 -840.266057169656 -0.051721553873 -840.407601428530 -0.141544258874 -840.425281827839 -0.017680399309 -840.447411908933 -0.022130081094 -840.448630894918 -0.001218985984 -840.448669675232 -0.000038780314 -840.448678086822 -0.000008411590 -840.448605791045 0.000072295777 -840.448606216771 -0.000000425725 -840.448606261872 -0.000000045101 -840.448606345563 -0.000000083691 -840.448606350710 -0.000000005146 -840.448606351152 -0.000000000442 -840.448606351242 -0.000000000090 -840.448606351214 0.000000000028 -840.448606351 16 8.374245364353e+02 -4.677048674109e+03 1.642475877212e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21197867e-05 1.88693148e-04 1.74621388e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 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 -0.011922140 -0.005068106 -0.009165788 0.012586955 -0.003290854 -0.009126468 -0.012588100 0.003288692 -0.009125422 0.011920975 0.005066184 -0.009168330 -0.006229022 0.004757731 0.003434762 0.005537140 0.005505486 0.003438832 -0.005536942 -0.005504570 0.003440342 0.006229612 -0.004756908 0.003435583 0.000114497 -0.001718996 -0.030156661 -0.000117499 0.001712963 -0.030157669 0.000548048 -0.002356331 0.000719759 -0.000182304 -0.002370308 0.000799502 0.000182979 0.002371053 0.000798246 -0.000548272 0.002356579 0.000718884 -0.002751942 -0.006642551 0.009858695 0.003804996 -0.006127575 0.009867190 -0.003804391 0.006129523 0.009867083 0.002753144 0.006644594 0.009857074 0.000448457 -0.005468833 0.005270274 0.000578230 -0.007305343 0.010522907 -0.000577100 0.007307343 0.010521870 -0.000447958 0.005469902 0.005269082 -0.000197739 -0.005340271 -0.000900344 0.001075371 -0.005239030 -0.000896378 -0.001075470 0.005238588 -0.000897339 0.000197728 0.005339709 -0.000901480 -0.001723988 -0.001971498 0.003171441 0.002003349 -0.001681416 0.003166938 -0.002002917 0.001682017 0.003166615 0.001724302 0.001972226 0.003170799 0.030157669 0.006974014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -840.460850548175 -840.460884772727 -0.000034224551 -840.460883399718 0.000001373009 -840.460933221767 -0.000049822049 -840.460933429156 -0.000000207389 -840.460933508771 -0.000000079614 -840.460933753271 -0.000000244500 -840.460933759925 -0.000000006654 -840.460933760078 -0.000000000153 -840.460933760158 -0.000000000080 -840.460933760180 -0.000000000023 -840.460933760 11 8.364808703616e+02 -4.615711022131e+03 1.612404655288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790296 -18.790295 -18.787717 -18.787716 -10.008934 -10.008927 -9.972024 -9.972015 -9.968864 -9.968858 -9.919207 -9.919206 -9.918532 -9.918532 -9.918201 -9.918200 -9.916839 -9.916839 -0.997690 -0.984079 -0.955292 -0.936899 -0.788745 -0.780554 -0.706205 -0.696692 -0.684951 -0.675629 -0.642089 -0.620379 -0.571372 -0.555106 -0.549517 -0.538438 -0.500473 -0.490847 -0.478637 -0.461123 -0.446729 -0.442613 -0.434611 -0.429794 -0.423652 -0.418505 -0.402663 -0.399245 -0.367739 -0.357700 -0.348014 -0.347025 -0.333981 -0.330865 -0.314978 -0.307306 -0.304406 -0.300855 -0.261045 -0.259512 -0.246177 -0.244073 -0.237738 -0.229677 -0.221551 -0.196522 -0.055207 -0.051581 -0.043847 -0.034939 0.035084 0.048675 0.059197 0.072472 0.087635 0.090929 0.093508 0.094375 0.099977 0.110716 0.124665 0.126238 0.136166 0.144751 0.145222 0.148465 0.152932 0.169453 0.177398 0.178802 0.184815 0.202880 0.220786 0.223025 0.230003 0.231142 0.249096 0.257387 0.259725 0.265905 0.272346 0.274860 0.282674 0.288493 0.296965 0.304187 0.331843 0.334761 0.342280 0.345230 0.349329 0.353956 0.359130 0.363381 0.363573 0.365514 0.381074 0.383778 0.388671 0.393033 0.397952 0.401802 0.404599 0.429186 0.435237 0.436073 0.437675 0.444390 0.459572 0.469311 0.473170 0.476456 0.480548 0.504893 0.548832 0.574919 0.596304 0.603234 0.608361 0.614584 0.617637 0.629258 0.630258 0.660915 0.673475 0.692161 0.694723 0.705388 0.719685 0.793606 0.814799 0.830264 0.881778 0.884879 0.891406 0.895292 0.905836 0.911203 0.916067 0.932901 0.939693 0.953978 0.965692 0.990375 0.993965 1.046652 1.049186 1.073942 1.081409 1.097369 1.113815 1.119416 1.149314 1.153355 1.173324 1.194076 1.195021 1.232126 1.243519 1.295122 1.339355 1.342352 1.426158 1.481969 1.724566 1.749882 1.756864 1.773193 22.268467 22.270444 22.465267 22.499753 22.517169 22.561566 22.566211 22.582031 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13234 0.85936 0.94463 0.90652 1.09226 1.21177 1.12750 0.28049 0.34746 0.33923 1.13234 0.85936 0.94482 0.90753 1.09661 1.18897 1.14491 0.28782 0.33456 0.34645 1.13234 0.85936 0.94482 0.90753 1.09661 1.18902 1.14485 0.28783 0.33460 0.34640 1.13234 0.85936 0.94463 0.90652 1.09226 1.21181 1.12747 0.28048 0.34749 0.33921 1.17443 0.81390 0.76987 0.34063 0.82984 0.90479 0.80270 0.15272 -0.06781 0.03098 1.17441 0.81391 0.76709 0.35604 0.85299 0.88108 0.80626 0.15043 -0.04318 0.01609 1.17441 0.81391 0.76709 0.35604 0.85298 0.88112 0.80622 0.15045 -0.04318 0.01606 1.17443 0.81390 0.76987 0.34063 0.82984 0.90483 0.80267 0.15270 -0.06781 0.03100 1.17457 0.81404 0.76510 0.62535 0.67757 0.81100 1.01954 0.07058 0.11682 0.19279 1.17457 0.81404 0.76510 0.62535 0.67757 0.81099 1.01955 0.07058 0.11681 0.19280 1.17436 0.81410 0.75091 0.53238 0.80447 0.93475 0.88485 0.20871 0.16281 0.06367 1.17438 0.81408 0.75257 0.53794 0.79848 0.93856 0.88188 0.20038 0.16921 0.06266 1.17438 0.81408 0.75257 0.53794 0.79847 0.93855 0.88190 0.20040 0.16922 0.06263 1.17436 0.81410 0.75091 0.53238 0.80448 0.93474 0.88484 0.20869 0.16281 0.06370 1.17441 0.81416 0.75505 0.53109 0.79464 0.91743 0.89317 0.20180 0.00848 0.13005 1.17440 0.81417 0.75446 0.52912 0.80181 0.91156 0.89428 0.22055 -0.01154 0.13206 1.17440 0.81417 0.75446 0.52912 0.80180 0.91156 0.89430 0.22056 -0.01150 0.13202 1.17441 0.81416 0.75505 0.53109 0.79465 0.91744 0.89315 0.20179 0.00851 0.13004 0.51525 0.27998 0.51542 0.24782 0.51542 0.24782 0.51525 0.27998 0.51284 0.25046 0.51203 0.24447 0.51203 0.24447 0.51284 0.25046 0.51529 0.25518 0.51518 0.25430 0.51518 0.25430 0.51529 0.25518 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 O O O O 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 -0.241559 -0.243359 -0.243359 -0.241559 0.247928 0.224895 0.224895 0.247929 -0.267347 -0.267347 -0.331013 -0.330143 -0.330143 -0.331014 -0.220286 -0.220887 -0.220887 -0.220286 0.204769 0.236769 0.236769 0.204768 0.236696 0.243492 0.243492 0.236696 0.229527 0.230521 0.230521 0.229527 0.00000 1.13377408e-04 2.17449135e-04 1.93520349e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.0006 4.9188 4.9188 -107.5213 -83.7517 -106.7904 -0.5618 0.0002 -0.0023 -8.1668 15.6028 -7.4360 -0.5618 0.0002 -0.0023 0.0026 -0.0127 12.3684 -0.0015 -0.0002 39.8529 -0.0052 -0.0015 -6.8262 -0.0967 -2674.1181 -1098.4016 -1129.9968 -31.2431 0.0621 -9.9117 0.0023 0.0280 -0.0067 -608.8510 -554.0800 -357.8709 0.0098 0.0158 4.2736 0 -840.4609338 4.71E-9 3.356E-5 -6.0718136,11.6002676,-5.528454,-0.417685,0.000115,-0.0017308 C01 [X(C14H12O4)] 0.0001134 0.0002174 1.9352035 @ 0.000011239 -0.000054021 0.000049560 -0.000048890 -0.000071713 -0.000043923 0.000048904 0.000071772 -0.000043908 -0.000011228 0.000054003 0.000049645 -0.000013445 0.000035327 -0.000010976 0.000048288 0.000118103 0.000030496 -0.000048244 -0.000118094 0.000030527 0.000013415 -0.000035333 -0.000011046 -0.000004640 0.000070464 -0.000012223 0.000004615 -0.000070496 -0.000012241 0.000007474 0.000001649 -0.000023011 -0.000025630 0.000013265 0.000000282 0.000025616 -0.000013250 0.000000283 -0.000007456 -0.000001654 -0.000023015 -0.000019193 0.000008803 0.000030686 0.000010357 0.000035149 0.000022154 -0.000010350 -0.000035149 0.000022159 0.000019185 -0.000008807 0.000030699 0.000000493 -0.000054790 -0.000009800 -0.000036041 -0.000009596 -0.000013094 0.000036045 0.000009607 -0.000013086 -0.000000494 0.000054816 -0.000009802 0.000022674 -0.000013786 -0.000014723 0.000027251 0.000003880 0.000010450 -0.000027268 -0.000003907 0.000010448 -0.000022671 0.000013780 -0.000014715 0.000011742 -0.000020704 -0.000009286 -0.000003740 -0.000004983 -0.000006627 0.000003734 0.000004973 -0.000006630 -0.000011743 0.000020692 -0.000009282 232.1473999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,9,10,5,7,6,8,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1s2;s3s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000270573 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,9,10,5,7,6,8,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1s2;s3s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32513.inp" -scrdir="/scratch/" chk=000270573-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270573 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 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| 0.000116 0.000032 0.016349 0.005457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.396990e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1326.3645596044 204 480 204 64 64 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 0 232.1473999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,9,10,5,7,6,8,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1s2;s3s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432837 0.000000 2.807279 3.963989 0.000000 3.446924 2.807275 2.432836 0.000000 1.414819 3.264810 2.457947 3.596431 0.000000 3.145170 1.419262 3.948690 2.439519 3.403417 0.000000 2.439521 3.948685 1.419262 3.145164 1.420746 3.802986 0.000000 3.596436 2.457947 3.264812 1.414818 3.569372 1.420747 3.403415 0.000000 1.458572 1.456532 3.915271 3.664518 2.463958 2.446427 3.566900 3.425848 0.000000 3.664523 3.915270 1.456532 1.458572 3.425848 3.566902 2.446425 2.463959 4.371278 0.000000 2.469740 4.116032 3.745904 4.822357 1.414492 4.123241 2.449687 4.492603 3.112836 4.666400 0.000000 4.143356 2.452588 5.167795 3.733243 4.224766 1.412200 4.763349 2.453150 3.212094 4.784027 4.534185 0.000000 3.733244 5.167789 2.452588 4.143348 2.453150 4.763345 1.412201 4.224759 4.784023 3.212090 2.823814 5.490926 0.000000 4.822362 3.745904 4.116035 2.469741 4.492604 2.449688 4.123240 1.414492 4.666400 3.112838 5.187900 2.823815 4.534177 0.000000 3.754972 5.288753 4.245264 5.515616 2.451604 5.009748 2.827214 5.128994 4.452801 5.102388 1.412489 5.277630 2.444829 5.502875 0.000000 5.234894 3.745708 5.734880 4.247935 5.016506 2.450159 5.288941 2.835045 4.508186 5.143824 5.208251 1.412683 5.716727 2.448992 5.623204 0.000000 4.247936 5.734873 3.745708 5.234885 2.835045 5.288936 2.450160 5.016497 5.143821 4.508183 2.448991 5.716726 1.412683 5.208242 1.413684 5.867327 0.000000 5.515623 4.245263 5.288758 3.754972 5.128999 2.827213 5.009750 2.451604 5.102389 4.452804 5.502879 2.444829 5.277627 1.412489 5.728171 1.413683 5.623199 0.000000 2.118798 2.113381 4.524379 4.322560 2.603046 2.631764 3.853197 3.759879 1.110477 4.980173 2.729010 2.915165 4.845350 4.779819 4.005352 4.142492 4.908046 4.931636 0.000000 2.045632 2.034839 4.620131 4.392411 3.304914 3.313056 4.423308 4.322654 1.098006 5.139813 3.912432 4.034208 5.696898 5.624337 5.309715 5.403949 6.066691 6.071487 1.840707 0.000000 4.392414 4.620128 2.034840 2.045632 4.322654 4.423308 3.313056 3.304914 5.139811 1.098006 5.624337 5.696899 4.034208 3.912433 6.071487 6.066693 5.403949 5.309717 5.873317 5.768311 0.000000 4.322566 4.524379 2.113382 2.118799 3.759882 3.853201 2.631765 2.603048 4.980175 1.110477 4.779821 4.845357 2.915163 2.729013 4.931638 4.908054 4.142490 4.005358 5.392947 5.873320 1.840707 0.000000 2.705323 4.194251 4.625967 5.481752 2.173225 4.395894 3.440109 5.061252 2.986579 5.529976 1.095872 4.632977 3.919038 5.831136 2.181538 5.448980 3.443455 5.995158 2.371193 3.599598 6.474109 5.729600 0.000000 4.369741 2.663245 5.897795 4.600172 4.618587 2.164077 5.411549 3.437789 3.182293 5.678847 4.751973 1.095806 6.193451 3.919080 5.612308 2.188301 6.278749 3.444743 2.694010 3.810066 6.579334 5.831190 4.592227 0.000000 4.600174 5.897789 2.663245 4.369733 3.437788 5.411544 2.164077 4.618579 5.678843 3.182288 3.919079 6.193450 1.095806 4.751964 3.444743 6.278748 2.188301 5.612303 5.831184 6.579333 3.810066 2.694003 5.013872 6.997548 0.000000 5.481756 4.625966 4.194252 2.705327 5.061251 3.440109 4.395891 2.173225 5.529976 2.986581 5.831133 3.919038 4.632967 1.095871 5.995151 3.443455 5.448968 2.181537 5.729596 6.474109 3.599601 2.371194 6.594544 5.013873 4.592215 0.000000 4.639594 6.088989 5.340086 6.535072 3.440922 5.792929 3.922315 6.030120 5.182961 6.174503 2.174099 5.849340 3.439035 6.309543 1.095150 6.117680 2.180512 6.340697 4.560524 5.983228 7.156044 5.950043 2.508293 6.058652 4.354759 6.839052 0.000000 6.108726 4.626425 6.768482 5.342517 5.857497 3.440710 6.217408 3.929982 5.286377 6.217441 5.845466 2.176768 6.541077 3.442511 6.169098 1.094965 6.511071 2.181518 4.758411 6.128539 7.149675 5.925430 5.968455 2.522664 7.126811 4.350519 6.498784 0.000000 5.342519 6.768474 4.626425 6.108717 3.929982 6.217401 3.440711 5.857487 6.217437 5.286373 3.442511 6.541074 2.176769 5.845454 2.181518 6.511068 1.094965 6.169090 5.925422 7.149673 6.128539 4.758408 4.350520 7.126810 2.522665 5.968440 2.516600 7.065829 0.000000 6.535079 5.340085 6.088994 4.639595 6.030126 3.922314 5.792932 3.440922 6.174504 5.182964 6.309548 3.439034 5.849338 2.174099 6.340697 2.180511 6.117675 1.095151 5.950042 7.156043 5.983231 4.560530 6.839059 4.354759 6.058647 2.508292 6.870798 2.516599 6.498776 0.000000 C14H12O4 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 0 232.1473999999999 AuxInfo=1/0/N:15,17,16,18,11,13,12,14,9,10,5,7,6,8,1,3,2,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2;s3s5;s4s6;s1s2;s3s4;s5;s6;s7;s8;s11;s12;s13s15;s14s16;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5860076 0.3766307 0.3685338 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= 8778 NPrTT= 45564 LenC2= 8195 LenP2D= 27603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.243488637525 -840.282871080151 -0.039382442626 -840.418968480824 -0.136097400673 -840.442886380381 -0.023917899557 -840.459544286281 -0.016657905900 -840.460829506924 -0.001285220642 -840.460870374980 -0.000040868056 -840.460879067877 -0.000008692898 -840.460928154827 -0.000049086950 -840.460928177875 -0.000000023048 -840.460928645259 -0.000000467384 -840.460928722725 -0.000000077465 -840.460928731036 -0.000000008311 -840.460928731252 -0.000000000216 -840.460928731336 -0.000000000084 -840.460928731329 0.000000000007 -840.460928731 16 8.364808952455e+02 -4.615711030278e+03 1.612404646696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940937. 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= 20910 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= 9.63D-15 1.08D-09 XBig12= 3.40D+02 8.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.04D+02 1.25D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 1.05D+00 1.12D-01. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 8.94D-04 3.64D-03. 70 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 1.63D-07 3.59D-05. 9 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 2.40D-11 4.41D-07. 3 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 6.98D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.785 -6.309 167.136 -0.001 0.001 152.560 212.339 -21.565 349.357 -0.009 0.001 330.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2113.100S 2018-03-16T20:49:59.000+01:00 -18.79030 -18.79029 -18.78772 -18.78772 -10.00893 -10.00893 -9.97202 -9.97201 -9.96886 -9.96886 -9.91921 -9.91921 -9.91853 -9.91853 -9.91820 -9.91820 -9.91684 -9.91684 -0.99769 -0.98408 -0.95529 -0.93690 -0.78875 -0.78055 -0.70621 -0.69669 -0.68495 -0.67563 -0.64209 -0.62038 -0.57137 -0.55511 -0.54952 -0.53844 -0.50047 -0.49085 -0.47864 -0.46112 -0.44673 -0.44261 -0.43461 -0.42979 -0.42365 -0.41850 -0.40266 -0.39924 -0.36774 -0.35770 -0.34801 -0.34703 -0.33398 -0.33087 -0.31498 -0.30731 -0.30441 -0.30086 -0.26104 -0.25951 -0.24618 -0.24407 -0.23774 -0.22968 -0.22155 -0.19652 -0.05521 -0.05158 -0.04385 -0.03494 0.03509 0.04868 0.05920 0.07247 0.08763 0.09093 0.09351 0.09437 0.09998 0.11071 0.12467 0.12624 0.13617 0.14475 0.14522 0.14847 0.15293 0.16945 0.17740 0.17880 0.18481 0.20288 0.22079 0.22303 0.23000 0.23113 0.24910 0.25739 0.25973 0.26590 0.27235 0.27486 0.28268 0.28849 0.29696 0.30419 0.33184 0.33476 0.34228 0.34523 0.34933 0.35396 0.35913 0.36339 0.36357 0.36551 0.38107 0.38378 0.38867 0.39303 0.39795 0.40180 0.40460 0.42919 0.43524 0.43607 0.43767 0.44439 0.45957 0.46931 0.47317 0.47646 0.48055 0.50489 0.54883 0.57492 0.59631 0.60323 0.60836 0.61459 0.61764 0.62926 0.63026 0.66091 0.67347 0.69217 0.69472 0.70539 0.71969 0.79360 0.81480 0.83026 0.88178 0.88488 0.89141 0.89529 0.90584 0.91120 0.91607 0.93290 0.93969 0.95398 0.96569 0.99037 0.99397 1.04665 1.04919 1.07394 1.08141 1.09737 1.11382 1.11941 1.14932 1.15335 1.17333 1.19407 1.19502 1.23213 1.24352 1.29512 1.33935 1.34235 1.42616 1.48197 1.72457 1.74988 1.75686 1.77319 22.26847 22.27044 22.46527 22.49975 22.51717 22.56157 22.56621 22.58203 22.64067 22.64749 22.64927 22.65009 22.75882 22.76282 41.54321 41.54504 41.56281 41.57430 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 O O O O 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 -0.241568 -0.243367 -0.243367 -0.241568 0.247936 0.224902 0.224902 0.247936 -0.267348 -0.267348 -0.331012 -0.330145 -0.330144 -0.331014 -0.220289 -0.220886 -0.220886 -0.220288 0.204770 0.236769 0.236769 0.204770 0.236696 0.243494 0.243493 0.236696 0.229527 0.230521 0.230521 0.229527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.241568 -0.243367 -0.243367 -0.241568 0.247936 0.224902 0.224902 0.247936 0.174191 0.174192 -0.094316 -0.086651 -0.086651 -0.094317 0.009239 0.009635 0.009635 0.009239 0.00000 -1.12539186e-04 -2.18157481e-04 1.93519036e+00 1.40785300e+02 -6.30925802e+00 1.67136182e+02 -1.47399777e-03 1.20824994e-03 1.52559702e+02 -0.0012 -0.0009 -0.0008 5.2265 8.4183 16.8218 33.4084 56.3486 83.5150 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 32.8376 56.2020 83.4741 114.4289 121.1652 199.2826 239.3606 247.3859 251.5704 263.2799 347.6784 350.2177 424.7236 429.8417 445.1370 477.7898 490.0394 491.0751 506.1442 551.1085 571.5062 572.3702 578.1052 586.5337 703.3753 704.8363 738.4816 738.9800 759.7669 761.9581 781.9245 786.5555 845.0398 849.8565 882.2123 911.2731 930.2682 933.2210 957.0537 962.2566 972.3833 973.5121 1030.7918 1033.5136 1070.8868 1094.4415 1109.5021 1110.1294 1146.1326 1165.3317 1166.8880 1184.9438 1196.0239 1231.6247 1247.3708 1252.4385 1273.4653 1275.2744 1367.4679 1370.2097 1384.6083 1392.1722 1425.4067 1432.3097 1437.5277 1443.9414 1467.9449 1478.3903 1588.6250 1589.8588 1592.6578 1596.0288 2960.7957 2961.9595 3131.6864 3131.8787 3139.4948 3139.5940 3140.9283 3141.4896 3151.8288 3152.1624 3169.7866 3170.0369 5.5447 6.8869 4.8451 4.3939 5.0336 3.0958 6.3456 2.7538 5.9357 9.7159 4.4009 4.2214 4.1446 4.4324 6.3034 4.0525 5.8445 5.6116 5.7288 3.6763 5.4852 6.0506 4.1718 3.5797 4.9611 4.7459 3.7284 4.2621 1.3447 1.2966 5.6251 5.9769 1.6033 1.4425 6.9174 5.6123 1.4270 1.5487 6.7650 6.1385 1.3073 1.3806 2.0732 2.0022 3.7268 2.2279 1.7542 1.7463 1.7286 1.0982 1.0675 2.7495 2.7028 3.4208 1.4604 1.5425 1.0902 1.0821 9.5470 9.7954 1.1917 1.1532 1.6665 2.0748 1.1313 1.3055 2.6904 2.6195 7.2916 6.8668 6.9788 6.4511 1.0652 1.0655 1.0850 1.0850 1.0906 1.0893 1.0998 1.0987 1.0948 1.0948 1.1009 1.1009 0.0035 0.0128 0.0199 0.0339 0.0435 0.0724 0.2142 0.0993 0.2213 0.3968 0.3134 0.3051 0.4405 0.4825 0.7359 0.5451 0.8269 0.7973 0.8647 0.6579 1.0556 1.1679 0.8215 0.7256 1.4461 1.3891 1.1980 1.3713 0.4573 0.4435 2.0263 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