Gaussian 09 GINC-KIMIK2019 CBGUSER 000103808 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.0838 0 1 AuxInfo=1/0/N:11,10,7,4,8,6,5,9,2,3,1/CRV:8.3,10.1/rA:27OOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4;s1s4;s1s3s6;s5;s7;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12640.inp" -scrdir="/scratch/" chk=000103808.chk nprocshared=4 mem=7GB #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 000103808 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 8 9 5 27 9 7 8 12 13 6 10 14 9 15 16 11 17 18 19 20 21 22 23 24 25 26 1.4314 1.3666 1.4262 0.9721 1.2232 1.526 1.5221 1.0972 1.0973 1.5293 1.5229 1.0959 1.5146 1.0975 1.0949 1.5203 1.0963 1.0962 1.0963 1.0963 1.0957 1.0941 1.0954 1.0948 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 7 7 7 8 8 12 2 2 2 6 6 10 5 5 5 9 9 15 4 4 4 11 11 17 1 1 1 4 4 19 1 1 3 5 5 5 21 21 22 7 7 7 24 24 25 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 27 8 12 13 12 13 13 6 10 14 10 14 14 9 15 16 15 16 16 11 17 18 17 18 18 4 19 20 19 20 20 3 6 6 21 22 23 22 23 23 24 25 26 25 26 26 115.5045 107.8737 111.6695 110.3017 110.2536 109.4154 109.2126 105.8129 108.6062 108.6025 107.9448 111.1389 110.9095 109.5493 112.4173 108.745 110.9837 107.6914 108.1867 108.7027 111.5009 109.8826 109.8577 109.0417 109.2381 107.2171 108.8485 109.1835 109.2749 110.1233 110.1058 109.2845 125.8383 108.7955 125.3662 111.0605 111.31 110.2816 108.8011 106.613 108.6275 111.01 110.9888 110.267 108.3019 108.0747 108.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 27 27 27 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 5 5 15 15 16 16 4 4 4 17 17 17 18 18 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 9 9 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 19 20 3 6 6 10 14 11 17 18 11 17 18 11 17 18 1 19 20 1 19 20 1 19 20 9 15 16 9 15 16 9 15 16 21 22 23 21 22 23 21 22 23 1 3 1 3 1 3 24 25 26 24 25 26 24 25 26 179.9982 59.7546 -59.7247 -0.006 179.8812 68.4915 -170.5238 -51.8305 178.2358 57.215 -60.5125 -59.8684 179.1107 61.3832 56.6317 -64.3891 177.8833 -179.35 -59.6888 60.8875 58.245 177.9062 -61.5175 -57.1461 62.5152 -176.9085 -58.4397 60.7129 -179.7605 -177.849 -58.6964 60.8302 60.0258 179.1784 -61.295 -58.8306 179.776 59.1339 60.5809 -60.8125 178.5454 -176.5077 62.0989 -58.5432 151.3797 -28.7324 31.6131 -148.499 -85.7137 94.1741 -60.3366 60.1698 179.9208 61.1736 -178.32 -58.569 178.0518 -61.4418 58.3092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4381 LenP2D= 14597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.30D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00357 0.00423 0.00474 0.00498 0.00669 0.01263 0.01668 0.02262 0.03622 0.03709 0.03819 0.04379 0.04661 0.04877 0.04915 0.05063 0.05337 0.05424 0.05572 0.05598 0.05607 0.05709 0.05817 0.07607 0.08183 0.08349 0.08809 0.11053 0.12086 0.12199 0.13124 0.13619 0.15652 0.15913 0.15996 0.16002 0.16010 0.16067 0.16980 0.17231 0.19514 0.21551 0.21906 0.22261 0.23432 0.24770 0.26236 0.28202 0.29726 0.29842 0.30005 0.30181 0.30490 0.33666 0.33949 0.33992 0.34033 0.34087 0.34095 0.34106 0.34136 0.34171 0.34203 0.34247 0.34273 0.34298 0.34321 0.34542 0.36978 0.39281 0.42692 0.51881 0.52732 0.89512 RFO step: Lambda=-1.18943524D-07. 1 2 3 0.00182746 0.00000198 0.00000000 0.00000102 0.00000009 0.00000009 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 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 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 2.83468 2.61886 2.77438 1.88612 2.38405 2.92484 2.88685 2.09173 2.09180 2.93431 2.89370 2.10423 2.86895 2.09499 2.08634 2.91680 2.09541 2.09573 2.08958 2.08921 2.08743 2.08855 2.08425 2.09018 2.09016 2.08812 2.03302 1.86590 1.94664 1.91629 1.91639 1.90831 1.90811 1.86633 1.93414 1.85814 1.91743 1.94926 1.89190 1.91293 1.95858 1.89149 1.94784 1.88321 1.90652 1.87304 1.96095 1.91070 1.91105 1.91116 1.91054 1.85652 1.86992 1.88894 1.88862 1.96272 1.96255 1.88848 2.14069 1.95482 2.18766 1.92299 1.94217 1.91299 1.90249 1.88445 1.89765 1.93822 1.93783 1.94224 1.87937 1.88166 1.88189 3.13741 1.01696 -1.02570 0.03274 -3.10272 0.97373 3.09674 -1.11646 -3.13434 1.02147 -1.00752 -1.01625 3.13956 1.11057 1.03095 -1.09642 -3.12542 -3.13379 -1.06046 1.07655 1.02668 3.10001 -1.04617 -1.01109 1.06225 -3.08393 -1.06293 1.01483 3.07365 -3.13152 -1.05376 1.00507 1.04249 3.12024 -1.10412 -1.05990 3.11096 1.01138 1.05346 -1.05887 3.12474 -3.13284 1.03802 -1.06156 -2.69182 0.45610 1.50875 -1.62651 -0.52210 2.62582 -1.04701 1.04349 3.13984 1.08010 -3.11259 -1.01624 3.10906 -1.08363 1.01273 0.00004 -0.00006 0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00006 0.00002 -0.00006 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00004 0.00006 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00007 0.00000 0.00003 0.00003 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00006 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00011 -0.00002 -0.00001 -0.00009 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00007 0.00002 0.00003 0.00006 -0.00010 0.00006 -0.00012 -0.00006 -0.00015 0.00017 0.00003 0.00015 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00000 0.00000 -0.00006 -0.00002 0.00007 -0.00005 0.00012 -0.00005 -0.00009 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00009 0.00008 0.00010 -0.00005 -0.00026 -0.00011 -0.00007 0.00003 -0.00008 -0.00008 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00004 -0.00006 -0.00001 -0.00009 -0.00007 -0.00003 -0.00010 -0.00007 -0.00003 -0.00010 -0.00049 -0.00039 -0.00033 -0.00050 -0.00040 -0.00034 -0.00055 -0.00045 -0.00039 -0.00058 -0.00059 -0.00052 -0.00061 -0.00063 -0.00056 -0.00065 -0.00067 -0.00060 0.00087 0.00066 0.00091 0.00069 0.00062 0.00041 0.00004 0.00002 0.00003 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 0.00005 -0.00013 0.00018 0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00008 0.00011 -0.00023 0.00005 -0.00018 -0.00002 0.00011 0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00003 0.00005 0.00004 0.00001 0.00002 0.00010 0.00029 0.00024 0.00001 -0.00001 -0.00017 -0.00001 -0.00006 0.00001 0.00015 -0.00007 -0.00005 0.00018 -0.00023 -0.00022 -0.00026 0.00033 0.00010 0.00029 -0.00027 -0.00015 0.00009 0.00004 0.00001 0.00000 0.00001 -0.00024 -0.00012 0.00010 0.00001 0.00014 0.00010 0.00005 -0.00017 0.00012 0.00004 0.00019 -0.00004 -0.00009 -0.00008 -0.00002 0.00006 0.00002 0.00001 -0.00002 -0.00002 -0.00004 0.00108 0.00127 0.00117 0.00070 0.00015 0.00040 0.00044 0.00021 -0.00002 0.00000 -0.00009 -0.00007 -0.00006 -0.00015 -0.00016 -0.00014 -0.00023 0.00012 -0.00018 0.00007 0.00007 -0.00023 0.00002 0.00025 -0.00004 0.00021 0.00005 -0.00013 -0.00042 -0.00012 -0.00029 -0.00059 0.00008 -0.00009 -0.00039 -0.00146 -0.00149 -0.00156 -0.00138 -0.00141 -0.00148 -0.00133 -0.00136 -0.00143 0.00091 0.00034 0.00129 0.00072 0.00140 0.00083 -0.00011 -0.00009 -0.00013 -0.00009 -0.00006 -0.00010 -0.00007 -0.00004 -0.00008 -0.00007 -0.00006 0.00020 0.00002 0.00005 -0.00002 0.00000 0.00001 0.00007 0.00022 -0.00024 0.00004 -0.00027 -0.00008 0.00011 0.00001 0.00002 -0.00001 0.00003 0.00004 -0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00014 0.00030 0.00027 0.00000 -0.00003 -0.00017 -0.00004 -0.00005 -0.00005 0.00016 -0.00004 0.00001 0.00009 -0.00017 -0.00034 -0.00032 0.00019 0.00027 0.00032 -0.00012 -0.00015 0.00009 0.00004 0.00002 0.00001 0.00000 -0.00026 -0.00008 0.00013 0.00001 0.00015 0.00004 0.00003 -0.00010 0.00007 0.00016 0.00014 -0.00013 -0.00012 -0.00005 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00117 0.00135 0.00127 0.00065 -0.00011 0.00029 0.00038 0.00024 -0.00010 -0.00008 -0.00015 -0.00014 -0.00012 -0.00019 -0.00021 -0.00019 -0.00027 0.00006 -0.00019 -0.00002 0.00000 -0.00025 -0.00008 0.00018 -0.00007 0.00010 -0.00044 -0.00051 -0.00076 -0.00062 -0.00069 -0.00093 -0.00047 -0.00054 -0.00078 -0.00203 -0.00208 -0.00208 -0.00199 -0.00204 -0.00203 -0.00198 -0.00203 -0.00203 0.00178 0.00100 0.00219 0.00141 0.00202 0.00124 -0.00008 -0.00008 -0.00010 -0.00006 -0.00005 -0.00008 -0.00004 -0.00004 -0.00006 2.83461 2.61879 2.77458 1.88615 2.38410 2.92482 2.88684 2.09174 2.09186 2.93453 2.89345 2.10428 2.86868 2.09490 2.08645 2.91682 2.09543 2.09572 2.08960 2.08925 2.08740 2.08858 2.08429 2.09020 2.09017 2.08813 2.03316 1.86619 1.94690 1.91629 1.91636 1.90814 1.90807 1.86628 1.93409 1.85830 1.91739 1.94927 1.89199 1.91276 1.95824 1.89118 1.94803 1.88348 1.90684 1.87292 1.96079 1.91079 1.91109 1.91118 1.91055 1.85652 1.86966 1.88887 1.88875 1.96273 1.96270 1.88852 2.14072 1.95472 2.18773 1.92315 1.94231 1.91285 1.90237 1.88440 1.89764 1.93826 1.93784 1.94225 1.87935 1.88166 1.88186 3.13858 1.01831 -1.02443 0.03339 -3.10283 0.97402 3.09711 -1.11622 -3.13444 1.02139 -1.00767 -1.01639 3.13944 1.11038 1.03073 -1.09662 -3.12568 -3.13373 -1.06065 1.07653 1.02668 3.09976 -1.04625 -1.01091 1.06217 -3.08383 -1.06337 1.01431 3.07290 -3.13213 -1.05445 1.00413 1.04202 3.11970 -1.10490 -1.06193 3.10887 1.00930 1.05147 -1.06090 3.12271 -3.13482 1.03599 -1.06359 -2.69004 0.45710 1.51095 -1.62510 -0.52008 2.62706 -1.04709 1.04341 3.13974 1.08004 -3.11264 -1.01631 3.10902 -1.08366 1.01267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000020 0.007263 0.001828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.294993e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 8 9 5 27 9 7 8 12 13 6 10 14 9 15 16 11 17 18 19 20 21 22 23 24 25 26 1.5 1.3858 1.4681 0.9981 1.2616 1.5478 1.5277 1.1069 1.1069 1.5528 1.5313 1.1135 1.5182 1.1086 1.104 1.5435 1.1088 1.109 1.1058 1.1056 1.1046 1.1052 1.1029 1.1061 1.1061 1.105 -DE/DX = 0.0|-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 = -0.0001|-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 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 8 5 7 7 7 8 8 12 2 2 2 6 6 10 5 5 5 9 9 15 4 4 4 11 11 17 1 1 1 4 4 19 1 1 3 5 5 5 21 21 22 7 7 7 24 24 25 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 27 8 12 13 12 13 13 6 10 14 10 14 14 9 15 16 15 16 16 11 17 18 17 18 18 4 19 20 19 20 20 3 6 6 21 22 23 22 23 23 24 25 26 25 26 26 116.4834 106.908 111.534 109.7954 109.801 109.3382 109.3265 106.9329 110.8183 106.4637 109.8608 111.6845 108.3977 109.6027 112.2185 108.3746 111.6032 107.8999 109.2354 107.3173 112.3539 109.4749 109.495 109.5013 109.4656 106.371 107.1384 108.2285 108.2101 112.4555 112.4461 108.2017 122.6527 112.0029 125.3434 110.1792 111.2784 109.606 109.0046 107.9708 108.7272 111.0519 111.0296 111.282 107.68 107.8114 107.8243 -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 = -0.0001|-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 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 9 9 9 8 8 27 27 27 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 2 2 2 10 10 10 14 14 14 2 2 2 6 6 6 14 14 14 5 5 15 15 16 16 4 4 4 17 17 17 18 18 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 9 9 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 19 20 3 6 6 10 14 11 17 18 11 17 18 11 17 18 1 19 20 1 19 20 1 19 20 9 15 16 9 15 16 9 15 16 21 22 23 21 22 23 21 22 23 1 3 1 3 1 3 24 25 26 24 25 26 24 25 179.7604 58.2675 -58.7684 1.876 -177.7729 55.7905 177.4299 -63.9687 -179.5845 58.5261 -57.7266 -58.2271 179.8836 63.6308 59.0688 -62.8205 -179.0732 -179.5531 -60.7597 61.6816 58.8242 177.6176 -59.9411 -57.9311 60.8623 -176.6964 -60.9013 58.1454 176.1074 -179.4227 -60.376 57.586 59.73 178.7767 -63.2613 -60.7278 178.2446 57.9478 60.3589 -60.6687 179.0345 -179.4984 59.474 -60.8228 -154.2297 26.1328 86.4452 -93.1924 -29.9142 150.4482 -59.9893 59.7874 179.8997 61.885 -178.3383 -58.226 178.1361 -62.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,10,7,4,8,6,5,9,2,3,1/CRV:8.3,10.1/rA:27OOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4;s1s4;s1s3s6;s5;s7;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.874774 0.000000 2.306754 3.095200 0.000000 2.402784 6.044454 4.212711 0.000000 3.650432 1.426241 2.897122 6.027827 0.000000 2.344233 2.401030 2.436190 4.728784 1.529346 0.000000 3.765673 7.238088 5.148397 1.525970 7.324172 6.107848 0.000000 1.431423 4.877509 2.715746 1.522058 4.841754 3.679054 2.522004 0.000000 1.366567 2.893152 1.223192 3.668430 2.529776 1.514642 4.882947 2.366649 0.000000 4.809561 2.395679 4.389357 7.159562 1.522935 2.517561 8.550974 6.128370 3.874072 0.000000 4.920466 8.440265 6.571189 2.518031 8.529389 7.239809 1.520301 3.872784 6.164238 9.644615 0.000000 2.636138 6.466778 4.617980 1.097167 6.226532 4.792615 2.166601 2.151899 3.930760 7.232168 2.769290 0.000000 2.624436 5.884271 4.612360 1.097318 6.021507 4.779984 2.166106 2.149417 3.920944 7.045685 2.743243 1.750435 0.000000 4.101292 2.048945 2.743666 6.459378 1.095862 2.176253 7.650713 5.130307 2.795804 2.153404 8.955283 6.664601 6.610969 0.000000 2.387482 2.644777 3.225017 4.558779 2.149941 1.097523 6.022139 3.793875 2.123450 2.734007 6.992110 4.605237 4.377305 3.069684 0.000000 2.798070 3.359085 2.967145 5.061964 2.176454 1.094893 6.448621 4.099912 2.127942 2.784122 7.534522 4.901268 5.246243 2.536839 1.781572 0.000000 4.059288 7.106683 5.131442 2.160619 7.388185 6.333276 1.096273 2.745913 5.027719 8.685456 2.144912 3.072315 2.529317 7.693151 6.267753 6.825138 0.000000 4.082250 7.621599 5.169454 2.160211 7.578691 6.359805 1.096152 2.771518 5.058938 8.855142 2.147337 2.509852 3.071497 7.766023 6.440224 6.576995 1.764863 0.000000 2.069352 4.656069 2.683922 2.160268 4.917795 4.022408 2.768056 1.096321 2.640388 6.290962 4.168148 3.063471 2.501586 5.180159 4.145794 4.654933 2.537622 3.125967 0.000000 2.070463 5.376138 2.684713 2.160016 5.158293 4.022469 2.777340 1.096280 2.641550 6.488721 4.192794 2.497705 3.061297 5.237399 4.375482 4.237652 3.100225 2.575644 1.788186 0.000000 4.862768 2.658307 4.896235 7.078747 2.172337 2.781966 8.518754 6.227434 4.180125 1.095658 9.489152 7.141000 6.808807 3.071398 2.543966 3.152796 8.664774 8.941831 6.397331 6.742049 0.000000 5.107821 3.356330 4.756307 7.452245 2.174290 2.786896 8.868926 6.456152 4.207156 1.094124 9.939457 7.374709 7.433058 2.520279 3.108683 2.606141 9.118837 9.086547 6.774586 6.693700 1.780527 0.000000 5.717495 2.648779 4.999932 8.070851 2.162316 3.470364 9.414847 6.968101 4.682985 1.095355 10.553186 8.218582 7.942447 2.482837 3.731449 3.791837 9.464201 9.717863 7.011349 7.315197 1.756849 1.778346 0.000000 5.067788 8.352090 6.855752 2.781256 8.557687 7.311238 2.168733 4.183971 6.348271 9.598265 1.094802 3.134808 2.553714 9.094945 6.916590 7.701855 2.500442 3.066091 4.366303 4.742038 9.329560 9.966773 10.490059 0.000000 5.085838 8.796970 6.885424 2.779571 8.723617 7.333969 2.168386 4.201133 6.373367 9.752498 1.094695 2.579964 3.092114 9.157505 7.073109 7.481066 3.064165 2.504703 4.735286 4.415962 9.587955 9.936526 10.720547 1.774725 0.000000 5.847731 9.298792 7.301343 3.468465 9.435224 8.187959 2.159111 4.674569 7.024610 10.609871 1.094418 3.770093 3.751739 9.801290 7.996892 8.492816 2.472383 2.473656 4.842843 4.867192 10.491476 10.920137 11.491797 1.771954 1.772066 0.000000 3.587838 0.972112 2.464391 5.629420 1.957097 2.620853 6.691059 4.358902 2.566287 3.234129 7.973412 6.161703 5.559744 2.236858 3.016964 3.605826 6.472761 7.026510 3.995768 4.804177 3.580261 4.090297 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13234 0.85928 0.95163 0.87616 1.00043 1.19887 1.25181 0.12532 0.37830 0.44539 1.13228 0.85953 0.94146 0.90501 1.23664 1.17769 1.05447 0.43978 0.37704 0.32300 1.13247 0.85921 0.97274 0.84446 1.30543 1.07552 1.02251 0.43954 0.19871 0.38060 1.17424 0.81421 0.72659 0.60032 0.86327 0.88744 0.93540 0.04666 0.12805 0.20142 1.17439 0.81420 0.74629 0.50572 0.89206 0.93849 0.73684 0.05341 0.16061 0.01276 1.17422 0.81408 0.73000 0.63050 0.86815 0.90476 0.93637 0.08621 0.15266 0.22393 1.17424 0.81430 0.72572 0.58792 0.86187 0.89106 0.92714 0.05311 0.13238 0.18547 1.17433 0.81417 0.74778 0.59727 0.76109 0.88268 0.97795 0.01063 0.09972 0.20743 1.17458 0.81394 0.80665 0.22840 0.86165 0.88174 0.72264 0.06070 0.06925 0.16469 1.17420 0.81429 0.72848 0.67535 0.90032 0.90388 0.92828 0.18218 0.18805 0.20811 1.17421 0.81435 0.72673 0.67132 0.89569 0.90320 0.92558 0.16885 0.18566 0.22580 0.51627 0.27331 0.51593 0.27366 0.52242 0.26285 0.50845 0.23873 0.51068 0.25489 0.51854 0.28114 0.51862 0.28003 0.51779 0.26348 0.51767 0.26305 0.51203 0.26206 0.51324 0.28373 0.51219 0.24741 0.51505 0.27047 0.51517 0.27116 0.51560 0.26315 0.49488 0.15045 -2.2193 -0.8003 1.4096 2.7482 -65.1913 -71.5537 -68.6371 -2.8308 6.6047 -2.2836 3.2694 -3.0930 -0.1764 -2.8308 6.6047 -2.2836 -1.2464 0.3135 8.1631 6.3561 4.0378 25.1946 -5.6579 5.3366 -5.2028 -3.9609 -4107.8236 -340.6225 -208.5976 -20.2038 61.1420 4.4171 0.4646 8.6234 -3.1381 -735.1260 -752.1092 -80.5625 -4.6744 -15.5678 7.0528 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 0 144.0838 AuxInfo=1/0/N:11,10,7,4,8,6,5,9,2,3,1/CRV:8.3,10.1/rA:27OOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4;s1s4;s1s3s6;s5;s7;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.363047 0.000000 2.323525 2.818994 0.000000 2.436067 6.717394 4.243142 0.000000 3.732592 1.468137 2.916722 6.150218 0.000000 2.408722 2.487357 2.472327 4.829345 1.552771 0.000000 3.833454 7.899571 5.218091 1.547759 7.477947 6.238920 0.000000 1.500046 5.361438 2.750064 1.527654 4.969810 3.800533 2.542644 0.000000 1.385838 2.999645 1.261583 3.726522 2.549280 1.518184 4.984923 2.454535 0.000000 4.925071 2.403021 4.416615 7.329927 1.531278 2.552064 8.746167 6.292552 3.905110 0.000000 5.003824 9.253780 6.660754 2.568103 8.710879 7.388596 1.543506 3.921725 6.278789 9.876167 0.000000 2.655851 6.940644 4.633554 1.106898 6.166952 4.893881 2.186591 2.163065 3.971707 7.258922 2.802712 0.000000 2.648192 6.890007 4.640827 1.106932 6.317994 4.863126 2.186689 2.162940 3.963404 7.367044 2.809461 1.778832 0.000000 3.872390 2.122765 3.012181 6.158126 1.113513 2.177708 7.422045 4.981317 2.781465 2.174588 8.659842 6.048085 6.500657 0.000000 2.872512 2.709615 2.999050 5.167760 2.173804 1.108619 6.571437 4.217424 2.137412 2.782592 7.676412 5.377169 4.981602 3.086285 0.000000 2.486176 3.450099 3.291345 4.709248 2.211868 1.104045 6.206720 3.968902 2.151327 2.808630 7.192149 4.550727 4.707651 2.556055 1.782304 0.000000 4.140525 7.928833 5.226025 2.183907 7.696495 6.467901 1.108843 2.775298 5.149087 9.002199 2.180515 3.099965 2.537339 7.743345 6.671262 6.598142 0.000000 4.141819 7.965694 5.211139 2.184292 7.567839 6.486968 1.109013 2.769328 5.149715 8.909914 2.180179 2.543037 3.100333 7.362482 6.967484 6.485142 1.775570 0.000000 2.123802 5.336935 2.701671 2.201560 5.228193 4.103747 2.832086 1.105756 2.709663 6.579618 4.270324 3.103939 2.541929 5.388368 4.308966 4.503382 2.609653 3.151049 0.000000 2.123420 5.395147 2.685033 2.201295 5.033306 4.129291 2.839176 1.105562 2.712872 6.446295 4.270678 2.535971 3.103332 4.819140 4.753186 4.325372 3.171834 2.611280 1.791279 0.000000 5.189006 2.655414 4.757171 7.577868 2.175311 2.803158 9.008415 6.575767 4.208490 1.104620 10.113523 7.610489 7.466410 3.094480 2.576662 3.150205 9.173726 9.287287 6.735435 6.884747 0.000000 5.017857 3.384781 4.953220 7.311513 2.189669 2.822633 8.782363 6.448998 4.234733 1.105215 9.792974 7.087484 7.333491 2.526044 3.167606 2.628812 9.158081 8.959793 6.892110 6.615656 1.799113 0.000000 5.830166 2.622927 5.005684 8.241127 2.166729 3.505064 9.609820 7.122619 4.709025 1.102939 10.792372 8.163814 8.352003 2.508504 3.780883 3.825063 9.854693 9.691064 7.384575 7.159099 1.785622 1.794635 0.000000 5.158034 9.430260 6.966626 2.834562 8.881142 7.461670 2.198256 4.251385 6.470722 9.955927 1.106073 3.164579 2.624335 8.956009 7.603751 7.241462 2.545942 3.107140 4.494689 4.835046 10.082978 9.860896 10.929455 0.000000 5.156531 9.459167 6.953561 2.832629 8.766595 7.475541 2.197969 4.245635 6.468873 9.869179 1.106066 2.614879 3.172392 8.624331 7.863686 7.134981 3.107157 2.546473 4.829750 4.483729 10.184102 9.672837 10.778483 1.786020 0.000000 5.950367 10.096664 7.414104 3.531875 9.634331 8.354849 2.200341 4.736995 7.163386 10.854748 1.104987 3.818634 3.824390 9.553092 8.647119 8.216376 2.525323 2.523585 4.958884 4.961592 11.102394 10.810662 11.743656 1.786644 1.786784 0.000000 3.943349 0.998093 2.024039 6.159975 2.000989 2.607179 7.222694 4.719226 2.564984 3.267544 8.639555 6.470076 6.419963 2.386730 2.927807 3.639528 7.195294 7.231853 4.611008 4.675419 3.553575 4.144653 3.547779 8.875425 8.903233 9.421438 0.000000 3.8728972 0.3138264 0.2958298 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4327 LenP2D= 14407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.101357098726 -539.215948286080 -0.114591187354 -539.323336175088 -0.107387889009 -538.521543047242 0.801793127846 -539.343467051815 -0.821924004573 -539.430250859119 -0.086783807305 -539.432710959777 -0.002460100657 -539.433013044277 -0.000302084500 -539.433037670734 -0.000024626457 -539.433078142798 -0.000040472064 -539.433077897818 0.000000244980 -539.433078251059 -0.000000353241 -539.433078274764 -0.000000023705 -539.433078284285 -0.000000009521 -539.433078284985 -0.000000000700 -539.433078284983 0.000000000002 -539.433078284995 -0.000000000012 -539.433078285 17 5.375599942759e+02 -2.522871775148e+03 8.148040704465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.73148368e-01 -3.14866836e-01 5.54569170e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005108127 -0.015930272 0.001347701 0.009579287 -0.007608319 -0.028936140 -0.002100350 0.047719752 -0.004224011 0.006477683 -0.001378096 0.000474305 0.003996326 -0.005467403 0.017038468 -0.001056629 -0.000286669 -0.000138807 0.001476960 -0.001264302 0.000025938 -0.028205057 0.007573935 -0.002422293 0.021534133 -0.045224229 0.006140232 0.002472940 0.000932990 -0.004795029 -0.005479031 0.000422150 -0.000491974 -0.000797369 -0.002930484 0.006254304 0.000617342 -0.003351039 -0.006036518 0.000951849 0.005974200 0.010464777 -0.000415211 -0.004920019 0.000670997 0.000509643 -0.003138466 0.007672287 0.001307842 0.005759616 -0.005530154 -0.000372836 0.005968470 0.005463597 0.000667952 0.006543234 -0.003898922 -0.000144719 0.007141084 0.003510171 -0.003223256 -0.005125096 -0.002447700 0.000598557 -0.001278792 0.006561720 0.004639786 0.003283982 -0.001231808 0.000095209 -0.004848056 -0.005162089 -0.001374892 -0.004812390 0.005185392 -0.007360429 0.001623655 -0.000966707 -0.009503856 0.014620564 -0.004527736 0.047719752 0.010312571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -539.446245099816 -539.446469731579 -0.000224631763 -539.446466930019 0.000002801560 -539.446471801285 -0.000004871266 -539.446429626599 0.000042174686 -539.446427578629 0.000002047971 -539.446429949373 -0.000002370744 -539.446429972590 -0.000000023217 -539.446429990687 -0.000000018097 -539.446429990893 -0.000000000206 -539.446429990915 -0.000000000022 -539.446429991 11 5.368099925342e+02 -2.499471035315e+03 8.036314679959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.815932 -18.773165 -18.736068 -10.039684 -9.960681 -9.952423 -9.917097 -9.905662 -9.905429 -9.890574 -9.881584 -1.018441 -0.940663 -0.907400 -0.739743 -0.717098 -0.676247 -0.645840 -0.588004 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 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 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4862 -1.7814 1.3100 4.1283 -72.2233 -70.6523 -67.4123 -7.3844 6.0968 1.9657 -2.1274 -0.5563 2.6837 -7.3844 6.0968 1.9657 -59.3456 5.5314 16.9648 2.1294 -16.5615 27.1463 -0.9360 1.2714 6.4302 3.5626 -4621.0003 -334.4834 -164.7330 -124.8169 107.6381 -17.4941 46.5034 2.4275 42.0850 -803.7687 -778.2963 -76.5375 34.7516 -1.7327 -8.7962 0 -539.44643 6.86E-9 2.77E-5 -1.581651,-0.4136143,1.9952653,-5.4901027,4.5328483,1.4614735 C01 [X(C8H16O3)] -1.3715582 -0.7008643 0.5153764 @ 0.000084358 -0.000015418 -0.000005095 -0.000027000 0.000046142 -0.000041168 0.000003640 0.000008199 0.000022263 -0.000009537 0.000034298 -0.000000032 0.000058457 -0.000078846 0.000009370 -0.000087962 0.000034770 -0.000002399 0.000004324 0.000008054 0.000003027 -0.000043902 0.000034456 0.000028255 0.000023272 -0.000025770 -0.000050595 -0.000096691 0.000041236 0.000007738 0.000018986 -0.000001111 0.000007149 0.000012234 0.000003923 0.000007605 -0.000000315 -0.000023575 -0.000005901 0.000015335 0.000007445 0.000013810 0.000010312 -0.000015107 0.000026441 -0.000004223 -0.000065173 0.000004221 -0.000005134 0.000003625 -0.000004447 -0.000001745 0.000000651 -0.000003512 0.000005582 -0.000018857 -0.000014984 0.000007284 0.000013980 -0.000003602 -0.000000301 -0.000011773 0.000014120 0.000016906 -0.000009950 0.000005962 0.000017954 0.000006850 -0.000012046 -0.000007124 -0.000009442 0.000001949 -0.000003651 0.000003025 0.000006813 -0.000007148 0.000003299 0.000005160 0.000016090 0.000025069 -0.000020102 144.0838 AuxInfo=1/0/N:11,10,7,4,8,6,5,9,2,3,1/CRV:8.3,10.1/rA:27OOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4;s1s4;s1s3s6;s5;s7;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000103808 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,10,7,4,8,6,5,9,2,3,1/CRV:8.3,10.1/rA:27OOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4;s1s4;s1s3s6;s5;s7;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13295.inp" -scrdir="/scratch/" chk=000103808-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103808 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000158 0.000049 0.086532 0.033301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.615335e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.5831716180 142 328 142 44 44 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 27 27 27 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 0 144.0838 AuxInfo=1/0/N:11,10,7,4,8,6,5,9,2,3,1/CRV:8.3,10.1/rA:27OOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4;s1s4;s1s3s6;s5;s7;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.363047 0.000000 2.323524 2.818994 0.000000 2.436067 6.717394 4.243142 0.000000 3.732592 1.468137 2.916722 6.150217 0.000000 2.408722 2.487357 2.472327 4.829345 1.552771 0.000000 3.833453 7.899570 5.218090 1.547759 7.477947 6.238920 0.000000 1.500047 5.361438 2.750064 1.527654 4.969810 3.800534 2.542643 0.000000 1.385838 2.999645 1.261583 3.726521 2.549280 1.518184 4.984922 2.454535 0.000000 4.925071 2.403021 4.416615 7.329927 1.531279 2.552064 8.746167 6.292552 3.905110 0.000000 5.003823 9.253779 6.660753 2.568103 8.710878 7.388596 1.543506 3.921725 6.278788 9.876167 0.000000 2.655851 6.940644 4.633554 1.106899 6.166952 4.893881 2.186591 2.163064 3.971707 7.258923 2.802712 0.000000 2.648192 6.890007 4.640826 1.106931 6.317993 4.863126 2.186688 2.162940 3.963403 7.367044 2.809460 1.778832 0.000000 3.872389 2.122765 3.012181 6.158126 1.113513 2.177707 7.422044 4.981317 2.781464 2.174588 8.659841 6.048085 6.500656 0.000000 2.872512 2.709615 2.999050 5.167759 2.173804 1.108619 6.571437 4.217425 2.137412 2.782593 7.676412 5.377169 4.981602 3.086285 0.000000 2.486176 3.450099 3.291345 4.709248 2.211869 1.104045 6.206720 3.968902 2.151327 2.808631 7.192148 4.550727 4.707650 2.556055 1.782304 0.000000 4.140524 7.928833 5.226025 2.183907 7.696494 6.467901 1.108843 2.775298 5.149087 9.002199 2.180515 3.099965 2.537338 7.743345 6.671262 6.598141 0.000000 4.141819 7.965694 5.211139 2.184292 7.567839 6.486968 1.109013 2.769328 5.149715 8.909914 2.180180 2.543037 3.100333 7.362481 6.967484 6.485142 1.775570 0.000000 2.123802 5.336934 2.701670 2.201560 5.228192 4.103747 2.832086 1.105757 2.709662 6.579618 4.270324 3.103940 2.541929 5.388367 4.308966 4.503381 2.609653 3.151049 0.000000 2.123419 5.395147 2.685033 2.201295 5.033306 4.129291 2.839176 1.105562 2.712871 6.446295 4.270677 2.535971 3.103332 4.819140 4.753186 4.325372 3.171834 2.611280 1.791279 0.000000 5.189006 2.655414 4.757171 7.577868 2.175311 2.803158 9.008415 6.575768 4.208490 1.104620 10.113522 7.610489 7.466410 3.094480 2.576662 3.150205 9.173726 9.287287 6.735434 6.884747 0.000000 5.017857 3.384782 4.953219 7.311513 2.189669 2.822633 8.782362 6.448998 4.234733 1.105215 9.792973 7.087484 7.333491 2.526044 3.167606 2.628812 9.158080 8.959793 6.892109 6.615656 1.799113 0.000000 5.830165 2.622927 5.005684 8.241127 2.166729 3.505064 9.609820 7.122619 4.709025 1.102939 10.792371 8.163814 8.352002 2.508504 3.780883 3.825063 9.854692 9.691064 7.384575 7.159099 1.785622 1.794635 0.000000 5.158034 9.430260 6.966626 2.834563 8.881142 7.461670 2.198256 4.251385 6.470722 9.955928 1.106073 3.164579 2.624336 8.956009 7.603751 7.241462 2.545942 3.107140 4.494690 4.835047 10.082979 9.860896 10.929455 0.000000 5.156531 9.459167 6.953561 2.832630 8.766595 7.475541 2.197969 4.245635 6.468873 9.869180 1.106065 2.614879 3.172392 8.624331 7.863686 7.134981 3.107158 2.546474 4.829750 4.483729 10.184102 9.672837 10.778484 1.786020 0.000000 5.950367 10.096664 7.414103 3.531875 9.634331 8.354850 2.200341 4.736994 7.163386 10.854748 1.104987 3.818633 3.824390 9.553092 8.647119 8.216375 2.525323 2.523585 4.958885 4.961592 11.102394 10.810662 11.743656 1.786644 1.786784 0.000000 3.943349 0.998093 2.024039 6.159975 2.000989 2.607179 7.222694 4.719226 2.564984 3.267544 8.639555 6.470076 6.419962 2.386729 2.927808 3.639528 7.195294 7.231852 4.611008 4.675419 3.553575 4.144653 3.547778 8.875426 8.903233 9.421438 0.000000 C8H16O3 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 0 144.0838 AuxInfo=1/0/N:11,10,7,4,8,6,5,9,2,3,1/CRV:8.3,10.1/rA:27OOO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s4;s1s4;s1s3s6;s5;s7;s4;s4;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.8728980 0.3138264 0.2958298 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= 4851 NPrTT= 24150 LenC2= 4327 LenP2D= 14407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.64D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -539.129306756439 -539.233438338217 -0.104131581777 -539.304529568913 -0.071091230697 -538.712556443219 0.591973125694 -539.392637136131 -0.680080692912 -539.435439530722 -0.042802394591 -539.445570628330 -0.010131097608 -539.446387648633 -0.000817020303 -539.446406677153 -0.000019028520 -539.446408627204 -0.000001950050 -539.446422637750 -0.000014010547 -539.446422696801 -0.000000059050 -539.446422681512 0.000000015288 -539.446422709758 -0.000000028246 -539.446422713271 -0.000000003513 -539.446422713413 -0.000000000141 -539.446422713433 -0.000000000020 -539.446422713 17 5.368100656744e+02 -2.499471287520e+03 8.036316275138e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016746. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.13D-15 1.19D-09 XBig12= 1.01D+02 3.34D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.13D-15 1.19D-09 XBig12= 2.84D+01 1.11D+00. 81 vectors produced by pass 2 Test12= 5.13D-15 1.19D-09 XBig12= 7.66D-02 3.33D-02. 81 vectors produced by pass 3 Test12= 5.13D-15 1.19D-09 XBig12= 1.86D-05 3.68D-04. 35 vectors produced by pass 4 Test12= 5.13D-15 1.19D-09 XBig12= 9.27D-10 3.82D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.19D-09 XBig12= 4.23D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.829 -0.654 90.485 -0.488 0.549 75.039 162.388 8.121 165.211 -2.113 2.372 123.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.500S 2017-07-29T08:34:41.000+02:00 -18.81593 -18.77317 -18.73606 -10.03968 -9.96068 -9.95243 -9.91710 -9.90565 -9.90542 -9.89057 -9.88158 -1.01844 -0.94066 -0.90740 -0.73974 -0.71710 -0.67625 -0.64584 -0.58800 -0.53476 -0.53228 -0.50798 -0.45982 -0.45193 -0.44616 -0.42020 -0.41063 -0.39298 -0.38922 -0.38116 -0.36218 -0.34434 -0.33643 -0.33261 -0.32164 -0.31605 -0.30955 -0.30416 -0.30231 -0.29264 -0.27085 -0.26703 -0.23439 -0.20391 -0.05691 0.04024 0.07475 0.08044 0.08625 0.09392 0.11360 0.12075 0.12366 0.13090 0.13414 0.14206 0.15074 0.15766 0.16976 0.17445 0.17878 0.17930 0.18850 0.18908 0.19854 0.20269 0.21893 0.22998 0.23250 0.23786 0.24695 0.25955 0.27049 0.27713 0.28151 0.29364 0.30112 0.30833 0.32269 0.32547 0.33836 0.34660 0.36729 0.37335 0.39626 0.40118 0.41631 0.43191 0.46557 0.47401 0.48162 0.48301 0.49966 0.51924 0.59254 0.65213 0.65482 0.68365 0.73751 0.77710 0.80835 0.83143 0.84238 0.85755 0.88405 0.91883 0.92311 0.94084 0.96239 0.97330 0.98462 1.00400 1.01373 1.03948 1.05884 1.07367 1.09004 1.09385 1.11231 1.12190 1.13335 1.15323 1.17314 1.19439 1.22885 1.25364 1.38053 1.41589 1.63465 1.66548 1.73164 22.37469 22.47442 22.51709 22.56361 22.62528 22.63430 22.64235 22.65199 41.49233 41.51988 41.53520 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 O O O C C C C C C C C H H H H H H H H H H H H H H H H -0.254814 -0.465763 -0.276326 -0.367167 -0.025380 -0.521875 -0.345424 -0.268565 0.276186 -0.686950 -0.685832 0.208625 0.209775 0.194628 0.253475 0.236212 0.198184 0.197344 0.226024 0.226674 0.221463 0.197084 0.241509 0.212666 0.212333 0.220236 0.365678 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.254814 -0.100086 -0.276326 0.051233 0.169249 -0.032187 0.050104 0.184132 0.276186 -0.026893 -0.040598 0.00000 -1.38476911e+00 -8.27497364e-01 1.88518476e-01 1.31828947e+02 -6.53774166e-01 9.04845694e+01 -4.87529672e-01 5.48665361e-01 7.50391353e+01 -12.2090 -1.9458 0.0007 0.0008 0.0008 5.4061 21.0088 45.7549 58.0354 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 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 20.3020 45.6232 58.0076 64.9042 106.7517 109.7144 159.2059 199.1213 204.9702 227.8151 236.8803 258.1395 328.1499 390.6509 409.8585 445.3410 472.1436 579.0470 602.4817 702.3318 738.5703 795.7283 815.7694 856.4978 899.1343 905.0460 915.6247 930.6336 954.4746 1041.1619 1051.3616 1079.1534 1083.0182 1125.3712 1128.0371 1145.2794 1148.6703 1206.6934 1212.1276 1269.7533 1271.0218 1271.8247 1287.1512 1307.1266 1324.6871 1344.3636 1372.1756 1383.0910 1393.0734 1404.3680 1417.6035 1457.2400 1468.3977 1472.1181 1478.5784 1479.3325 1480.6959 1490.3053 1606.6052 2935.3666 2969.9886 2976.7357 2990.3948 2992.5403 2994.9156 3004.7954 3013.3948 3046.7156 3070.6988 3071.5876 3078.0397 3081.0484 3089.6880 3101.7077 3443.1850 4.3107 2.6491 2.3884 4.2102 2.8338 2.2828 3.5671 2.6474 1.0524 4.4041 1.1516 4.2431 4.1171 3.8482 3.0659 2.3505 2.7576 3.3560 1.1050 6.2595 1.0698 1.1396 3.4651 4.0353 2.7601 1.7154 1.9594 1.1659 3.3022 3.2998 2.3450 1.9254 2.0240 2.6112 2.2443 1.6815 2.1605 1.3360 1.3417 1.2348 1.1570 1.1967 1.0799 1.6999 1.2068 1.4665 1.5833 1.2599 1.2172 1.6063 1.1096 1.0519 1.0820 1.0680 1.0422 1.0470 1.0638 1.0892 8.6789 1.0844 1.0589 1.0365 1.0370 1.0599 1.0617 1.0567 1.1005 1.1036 1.0972 1.1027 1.0994 1.1066 1.0997 1.0996 1.0651 0.0010 0.0032 0.0047 0.0104 0.0190 0.0162 0.0533 0.0618 0.0260 0.1347 0.0381 0.1666 0.2612 0.3460 0.3034 0.2747 0.3622 0.6630 0.2363 1.8192 0.3438 0.4251 1.3586 1.7441 1.3147 0.8279 0.9678 0.5949 1.7725 2.1075 1.5272 1.3211 1.3987 1.9484 1.6826 1.2995 1.6795 1.1462 1.1614 1.1730 1.1012 1.1405 1.0541 1.7113 1.2478 1.5615 1.7565 1.4200 1.3918 1.8665 1.3138 1.3161 1.3745 1.3637 1.3424 1.3499 1.3742 1.4253 13.1987 5.5052 5.5034 5.4111 5.4636 5.5922 5.6106 5.6211 5.8876 6.0356 6.0957 6.1294 6.1369 6.1890 6.1854 6.2326 7.4400 1.0060 0.2618 1.0629 0.2370 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