Gaussian 09 GINC-KIMIK2026 CBGUSER 000086066 EM64L-G09RevD.01 13-Jun-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,6,7,9,5,4,8,3,2,1/E:(2,3)/CRV:7.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s1;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23775.inp" -scrdir="/scratch/" chk=000086066.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 000086066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 4 5 6 7 5 8 11 12 13 14 15 16 17 18 19 10 20 21 22 23 24 1.3635 1.4312 1.2236 1.4878 1.5005 1.4902 1.4898 1.4885 1.4986 1.0858 1.0838 1.0845 1.0957 1.0953 1.0954 1.0954 1.0959 1.0954 1.5138 1.0957 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 1 1 1 10 10 20 9 9 9 22 22 23 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 6 7 7 8 11 8 11 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 4 4 10 20 21 20 21 21 22 23 24 23 24 24 115.4455 120.1799 116.9798 117.6193 117.6853 114.141 119.6013 118.0898 117.9755 116.4989 113.9669 118.5344 118.6482 119.4801 117.6641 113.0487 110.5225 110.4849 113.0386 107.8862 106.937 107.7629 110.6443 112.5349 110.5079 107.4015 108.0545 107.5175 126.412 109.5297 124.0582 109.008 109.4695 109.442 109.7582 109.7526 109.3962 110.9569 110.5935 110.6024 108.8521 108.848 106.8743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 11 11 3 3 5 5 11 11 1 1 1 20 20 20 21 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 8 8 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 2 4 10 20 21 8 11 8 11 12 13 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 12 13 12 13 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 0.0165 179.9773 179.9933 -59.9397 59.9496 1.0289 147.4133 -144.7574 1.627 1.2543 -142.3424 143.9834 0.3868 160.3869 -80.2776 40.5711 91.0907 -149.5738 -28.7251 -52.9191 66.4164 -172.7349 -153.0592 -32.9047 87.3026 -84.8593 35.2952 155.5025 59.1254 179.28 -60.5128 -2.2536 141.2734 -143.4011 0.1259 87.2932 -92.7448 157.51 -22.5281 -60.3973 119.5646 -179.9792 -59.0788 59.1196 60.1321 -178.9675 -60.7691 -60.1274 60.7729 178.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3759 LenP2D= 13164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.34D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00584 0.00665 0.00902 0.01268 0.02122 0.02189 0.02206 0.02767 0.03322 0.04190 0.04457 0.04478 0.05494 0.05641 0.05683 0.05797 0.05808 0.05844 0.05966 0.06036 0.09220 0.10479 0.10710 0.11762 0.13577 0.15351 0.15982 0.15997 0.16001 0.16002 0.16018 0.16025 0.16049 0.16239 0.16923 0.17762 0.18921 0.21486 0.22736 0.24143 0.24967 0.25226 0.27124 0.30477 0.31405 0.33005 0.33485 0.34115 0.34147 0.34159 0.34167 0.34191 0.34203 0.34216 0.34245 0.34249 0.34375 0.34474 0.35309 0.35461 0.35551 0.37651 0.39234 0.50758 0.91801 RFO step: Lambda=-1.20125947D-07. 1 2 3 0.00101499 0.00000112 0.00000000 0.00000106 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65110 2.82353 2.37828 2.97124 2.87636 2.88475 2.88937 2.92549 2.80321 2.06546 2.06832 2.06842 2.09115 2.09119 2.08309 2.09151 2.08865 2.09031 2.88289 2.08863 2.08878 2.08897 2.08534 2.08524 2.02123 2.09136 2.00560 2.08095 2.05875 1.99567 2.11969 2.01774 2.07094 2.06023 1.98769 2.05323 2.08196 2.01334 2.04214 2.01159 1.91434 1.93355 1.95177 1.88115 1.89250 1.88865 1.92336 1.95277 1.93570 1.88194 1.88217 1.88552 2.13786 1.92667 2.21865 1.86297 1.89262 1.89253 1.96547 1.96383 1.88413 1.91729 1.93585 1.93563 1.89135 1.89152 1.89098 -0.00066 3.13848 -3.11402 -0.99223 1.04939 -0.03714 2.49417 -2.51901 0.01230 0.07208 -2.50707 2.62512 0.04597 2.71310 -1.49555 0.61290 1.48857 -2.72008 -0.61163 -1.08470 0.98983 3.09829 -2.71647 -0.62283 1.48381 -1.53266 0.56099 2.66762 1.04828 -3.14127 -1.03463 -0.03662 2.41529 -2.55827 -0.10637 2.36034 -0.78384 -2.72679 0.41222 -0.18057 2.95844 -3.13907 -1.04856 1.05354 1.06915 -3.12353 -1.02143 -1.06515 1.02535 3.12745 0.00007 0.00006 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00013 -0.00001 0.00014 -0.00027 0.00018 0.00014 0.00014 0.00022 -0.00006 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00004 -0.00004 -0.00006 0.00004 0.00016 -0.00003 0.00014 -0.00022 -0.00006 0.00001 -0.00016 0.00000 0.00019 0.00003 -0.00017 -0.00008 0.00010 0.00005 0.00007 -0.00009 -0.00007 -0.00009 0.00010 0.00010 0.00007 -0.00010 -0.00002 0.00012 -0.00002 -0.00001 0.00003 0.00009 0.00009 -0.00018 -0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00014 -0.00009 -0.00063 0.00017 0.00027 0.00006 -0.00012 -0.00021 -0.00006 -0.00015 0.00026 -0.00008 0.00012 -0.00021 -0.00066 -0.00062 -0.00069 -0.00080 -0.00076 -0.00083 -0.00068 -0.00064 -0.00071 -0.00016 -0.00015 -0.00017 -0.00003 -0.00001 -0.00003 -0.00012 -0.00011 -0.00013 -0.00016 -0.00005 0.00010 0.00021 0.00024 -0.00033 0.00034 -0.00022 0.00021 -0.00035 -0.00004 -0.00011 0.00003 -0.00007 -0.00014 0.00000 0.00004 -0.00004 0.00011 0.00010 0.00014 -0.00004 0.00003 -0.00015 0.00005 -0.00002 0.00009 0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00005 -0.00006 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00001 -0.00024 0.00038 -0.00005 -0.00030 0.00008 -0.00007 0.00014 0.00023 -0.00017 0.00020 -0.00021 -0.00016 -0.00019 -0.00020 -0.00018 0.00043 0.00001 -0.00006 0.00001 0.00002 -0.00012 0.00014 -0.00001 -0.00004 -0.00004 0.00004 0.00003 0.00002 -0.00006 -0.00003 0.00009 -0.00008 -0.00005 -0.00014 0.00008 0.00006 0.00012 0.00005 0.00003 0.00005 -0.00004 -0.00003 -0.00006 0.00018 0.00054 0.00067 0.00069 0.00072 0.00019 0.00039 -0.00018 0.00003 0.00077 0.00048 0.00024 -0.00005 -0.00190 -0.00191 -0.00177 -0.00200 -0.00201 -0.00187 -0.00154 -0.00155 -0.00141 -0.00020 -0.00018 -0.00021 -0.00013 -0.00011 -0.00014 -0.00072 -0.00070 -0.00073 -0.00032 -0.00007 0.00005 0.00030 -0.00011 0.00027 -0.00024 0.00015 -0.00045 -0.00007 0.00014 0.00013 0.00011 0.00020 0.00020 0.00018 -0.00005 -0.00006 -0.00008 0.00023 0.00013 0.00010 -0.00025 0.00003 0.00019 0.00012 0.00030 -0.00005 0.00003 0.00000 -0.00006 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00025 0.00037 0.00000 -0.00026 0.00004 -0.00013 0.00018 0.00039 -0.00020 0.00034 -0.00043 -0.00022 -0.00018 -0.00036 -0.00018 0.00062 0.00004 -0.00023 -0.00007 0.00012 -0.00006 0.00021 -0.00010 -0.00011 -0.00013 0.00014 0.00013 0.00009 -0.00016 -0.00004 0.00021 -0.00010 -0.00006 -0.00011 0.00017 0.00015 -0.00007 -0.00001 0.00000 0.00002 -0.00006 -0.00004 0.00008 0.00009 -0.00009 0.00084 0.00096 0.00079 0.00007 0.00018 -0.00024 -0.00013 0.00103 0.00040 0.00036 -0.00027 -0.00256 -0.00253 -0.00247 -0.00280 -0.00277 -0.00271 -0.00222 -0.00218 -0.00212 -0.00036 -0.00033 -0.00038 -0.00016 -0.00013 -0.00018 -0.00084 -0.00081 -0.00086 -0.00048 -0.00012 0.00016 0.00051 0.00013 -0.00005 0.00011 -0.00007 -0.00024 -0.00042 0.00010 0.00002 0.00015 0.00014 0.00006 0.00018 -0.00002 -0.00010 0.00003 2.65133 2.82366 2.37839 2.97099 2.87639 2.88494 2.88949 2.92580 2.80316 2.06549 2.06832 2.06836 2.09113 2.09115 2.08306 2.09149 2.08865 2.09028 2.88287 2.08863 2.08880 2.08899 2.08533 2.08524 2.02098 2.09173 2.00560 2.08069 2.05879 1.99554 2.11988 2.01814 2.07074 2.06057 1.98726 2.05301 2.08179 2.01298 2.04196 2.01221 1.91438 1.93332 1.95170 1.88127 1.89243 1.88886 1.92326 1.95266 1.93557 1.88207 1.88230 1.88561 2.13770 1.92663 2.21886 1.86287 1.89257 1.89241 1.96564 1.96398 1.88406 1.91728 1.93586 1.93565 1.89129 1.89148 1.89107 -0.00058 3.13840 -3.11318 -0.99127 1.05017 -0.03707 2.49435 -2.51925 0.01217 0.07311 -2.50667 2.62549 0.04571 2.71054 -1.49808 0.61043 1.48577 -2.72285 -0.61434 -1.08691 0.98765 3.09616 -2.71683 -0.62316 1.48343 -1.53282 0.56086 2.66745 1.04744 3.14111 -1.03548 -0.03709 2.41517 -2.55811 -0.10585 2.36046 -0.78389 -2.72668 0.41214 -0.18080 2.95802 -3.13897 -1.04854 1.05368 1.06928 -3.12348 -1.02125 -1.06517 1.02526 3.12748 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000018 0.006530 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.198359e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 9 8 4 5 6 7 5 8 11 12 13 14 15 16 17 18 19 10 20 21 22 23 24 1.4029 1.4941 1.2585 1.5723 1.5221 1.5265 1.529 1.5481 1.4834 1.093 1.0945 1.0946 1.1066 1.1066 1.1023 1.1068 1.1053 1.1061 1.5256 1.1053 1.1053 1.1054 1.1035 1.1035 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 5 5 6 3 3 5 5 8 3 3 4 4 12 3 3 3 14 14 15 3 3 3 17 17 18 1 1 2 1 1 1 10 10 20 9 9 9 22 22 23 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 6 7 7 8 11 8 11 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 4 4 10 20 21 20 21 21 22 23 24 23 24 24 115.8081 119.8261 114.9124 119.2295 117.9575 114.3435 121.4494 115.6082 118.6559 118.0423 113.8865 117.6414 119.2877 115.3558 117.006 115.2556 109.6834 110.7842 111.828 107.7822 108.4322 108.2116 110.2004 111.8856 110.9074 107.8271 107.8407 108.0323 122.4904 110.3903 127.1192 106.7401 108.4393 108.4338 112.6129 112.519 107.9525 109.8528 110.9163 110.9034 108.3663 108.3763 108.3454 -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|-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 9 9 8 8 8 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 11 11 3 3 5 5 11 11 1 1 1 20 20 20 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 8 8 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 4 10 20 21 8 11 8 11 12 13 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 12 13 12 13 1 2 1 2 1 2 22 23 24 22 23 24 22 23 -0.0381 179.8219 -178.4201 -56.8505 60.1254 -2.1281 142.9055 -144.3288 0.7048 4.1299 -143.6446 150.4085 2.634 155.4491 -85.6889 35.1164 85.2889 -155.8491 -35.0438 -62.1486 56.7134 177.5187 -155.6423 -35.6854 85.0161 -87.8148 32.1421 152.8436 60.0618 180.0187 -59.2798 -2.098 138.3858 -146.5781 -6.0943 135.2374 -44.9107 -156.2336 23.6183 -10.3456 169.5063 -179.8553 -60.0782 60.3632 61.2576 -178.9653 -58.5239 -61.0287 58.7484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 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0.70064 0.07631 0.64422 -0.62534 -0.93265 -0.10968 0.00722 0.68568 1.79829 -0.33769 -1.13005 -0.32759 -0.40850 -0.00333 0.02459 -0.18793 0.01365 -0.04412 0.16162 0.21239 -0.11408 -0.07857 -0.01580 0.04743 -0.03127 -0.09341 -0.01453 -0.01994 -0.13543 0.00394 0.01690 -0.00689 -0.00655 -0.00053 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.13233 0.85929 0.95000 0.87999 1.02472 1.18653 1.24189 0.15228 0.36334 0.43631 1.13248 0.85919 0.97500 0.83960 1.29184 1.07058 1.03757 0.42118 0.24882 0.33669 1.17419 0.81415 0.74377 0.35265 0.88895 0.86638 0.89051 0.04086 -0.04637 -0.08506 1.17410 0.81414 0.73409 0.53006 0.84346 0.94508 0.92712 0.03545 0.12480 0.17694 1.17414 0.81435 0.73218 0.58753 0.89509 0.88345 0.94261 0.18231 0.11862 0.26988 1.17419 0.81426 0.72687 0.70214 0.92989 0.93240 0.88049 0.22452 0.22541 0.14468 1.17420 0.81426 0.72863 0.68838 0.91225 0.91041 0.91527 0.20587 0.18336 0.21136 1.17455 0.81386 0.80739 0.22347 0.88443 0.81966 0.77206 0.07002 0.09311 0.15694 1.17431 0.81425 0.74891 0.57346 0.72918 0.94774 0.94734 0.02110 0.10462 0.16769 1.17418 0.81434 0.72695 0.67149 0.91170 0.89118 0.93480 0.18208 0.15371 0.22366 0.51611 0.21682 0.51446 0.21984 0.51831 0.23852 0.51362 0.26843 0.51371 0.26658 0.51479 0.25639 0.51418 0.26911 0.51595 0.26884 0.51425 0.26535 0.51781 0.25690 0.51830 0.26073 0.51199 0.27332 0.51275 0.25975 0.51271 0.25841 -0.2784 -2.0391 0.3525 2.0880 -52.5787 -67.6727 -59.4612 1.5172 0.8469 2.2174 7.3255 -7.7685 0.4430 1.5172 0.8469 2.2174 -25.9329 0.0903 6.5676 3.7619 3.2745 0.9903 1.4759 5.5274 2.8250 -1.8047 -1632.5618 -496.8062 -255.4763 -2.7154 5.3872 8.7575 5.2218 0.0520 -3.2966 -369.8789 -322.2864 -124.5599 8.0369 -7.1808 -0.0309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,6,7,9,5,4,8,3,2,1/E:(2,3)/CRV:7.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s1;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334276 0.000000 3.719062 3.206721 0.000000 2.370385 2.457155 1.572312 0.000000 3.770071 3.044053 1.522104 1.548104 0.000000 4.250467 3.143404 1.526542 2.681430 2.629896 0.000000 4.662788 4.654561 1.528988 2.614439 2.614715 2.567560 0.000000 1.402902 1.258532 2.665786 1.483394 2.607604 3.106451 3.913786 0.000000 1.494148 2.744113 5.001914 3.753578 5.023827 5.228809 6.051801 2.454742 0.000000 2.423404 4.235835 6.098178 4.779505 6.173555 6.471905 6.915826 3.727155 1.525559 0.000000 2.444062 3.345124 2.269881 1.092997 2.276452 3.559488 2.718569 2.169827 3.934695 4.641846 0.000000 4.061687 2.715858 2.249564 2.246286 1.094508 2.800092 3.547648 2.746342 5.083415 6.385248 3.147350 0.000000 4.464961 4.037829 2.268238 2.265741 1.094563 3.548404 2.802964 3.484511 5.789400 6.806141 2.561069 1.848862 0.000000 5.329414 4.065685 2.166293 3.566651 3.099285 1.106589 2.840510 4.132106 6.310521 7.574384 4.408497 3.173927 3.845053 0.000000 4.313770 3.574163 2.180320 3.164732 3.525829 1.106610 2.815817 3.436698 5.203256 6.322006 3.871187 3.815327 4.414869 1.788040 0.000000 4.015412 2.387315 2.190159 2.830915 2.786836 1.102322 3.524739 2.767302 4.761827 6.142437 3.861868 2.566373 3.836238 1.791932 1.789460 0.000000 5.679626 5.368915 2.175189 3.526170 3.109551 2.832848 1.106778 4.797845 7.034169 7.971361 3.747560 3.895052 3.173840 2.657276 3.167510 3.850588 0.000000 4.756783 5.084565 2.195287 2.736178 2.751561 3.527776 1.105266 4.176243 6.228532 6.948269 2.459561 3.815754 2.560006 3.845941 3.834338 4.368624 1.787617 0.000000 4.701742 4.969593 2.183679 3.087521 3.507557 2.837510 1.106142 4.176258 6.021018 6.754882 3.068067 4.401983 3.819577 3.219489 2.635521 3.837129 1.788480 1.789434 0.000000 2.121026 2.661993 5.361387 4.064474 5.095563 5.587151 6.556634 2.696444 1.105254 2.201263 4.359582 4.959694 5.834043 6.611112 5.744805 4.965387 7.484335 6.705172 6.686299 0.000000 2.121013 2.705887 5.058814 4.080395 5.307854 4.965816 6.150062 2.720215 1.105333 2.200165 4.436367 5.295671 6.202470 6.029664 4.797860 4.431009 7.069138 6.509331 6.018767 1.787864 0.000000 3.396878 4.876158 7.050313 5.766534 7.109910 7.287432 7.936638 4.588862 2.166735 1.105435 5.709675 7.216216 7.785843 8.382966 7.108329 6.855325 8.973281 8.019154 7.757247 2.551823 2.549027 0.000000 2.675879 4.672577 6.061782 4.877648 6.376585 6.425147 6.686310 4.013106 2.178781 1.103514 4.629141 6.729028 7.002982 7.528581 6.111479 6.249367 7.756878 6.735406 6.360668 3.115001 2.549895 1.791219 0.000000 2.678043 4.648583 6.319630 4.867318 6.203794 6.919333 7.065698 3.999157 2.178580 1.103462 4.559002 6.470221 6.681838 8.004632 6.882710 6.641158 8.140661 6.928623 6.999345 2.549656 3.114131 1.791290 1.789383 0.000000 2.6979389 0.6331606 0.5955173 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3721 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.67D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.763291964569 -462.865755619904 -0.102463655336 -462.948585447253 -0.082829827348 -462.367762577869 0.580822869384 -463.000500249260 -0.632737671391 -463.053762474492 -0.053262225232 -463.059370889899 -0.005608415407 -463.059520783163 -0.000149893264 -463.059535139263 -0.000014356100 -463.059644019835 -0.000108880572 -463.059643918935 0.000000100900 -463.059644149535 -0.000000230600 -463.059644184434 -0.000000034899 -463.059644196109 -0.000000011674 -463.059644196398 -0.000000000289 -463.059644196414 -0.000000000016 -463.059644196408 0.000000000006 -463.059644196 17 4.616058780739e+02 -2.194729660306e+03 7.129062034181e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09532360e-01 -8.02235624e-01 1.38680033e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005060649 -0.016519216 0.009269351 -0.018936854 0.035100280 -0.024141266 0.017620086 -0.011439995 -0.008420660 -0.034276464 0.012574004 0.015953968 0.022900416 0.023729053 -0.001229450 -0.006059614 -0.004910986 -0.013884283 0.007567588 -0.011893941 0.006573092 0.037996741 -0.018929403 0.025363381 -0.030082978 0.000231160 -0.008781383 0.004339746 -0.006549955 0.004293170 -0.002740226 -0.005575376 0.005113483 -0.003997629 0.004735162 -0.003994623 0.005037569 0.001287783 0.004648846 0.005564917 -0.001650677 -0.003230569 -0.004340738 -0.006750675 -0.002069367 -0.003495908 0.004786440 -0.002147890 0.006501754 -0.002045643 -0.003326491 0.000923777 0.002041891 0.005706653 -0.002230287 -0.007756097 0.000736733 -0.001222578 0.008166570 -0.000185471 0.000575872 0.005476696 -0.006040735 -0.005851953 0.001574822 -0.002473002 0.001116645 -0.005183076 -0.004004373 -0.001970528 -0.000498821 0.006270887 0.037996741 0.012074104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.077959234175 -463.077977939068 -0.000018704893 -463.077977697376 0.000000241693 -463.077978107081 -0.000000409705 -463.077978121231 -0.000000014150 -463.077978130174 -0.000000008942 -463.077978130884 -0.000000000710 -463.077978130899 -0.000000000016 -463.077978130912 -0.000000000013 -463.077978131 9 4.607714416731e+02 -2.161941467588e+03 6.971705276384e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.795203 -18.748337 -10.018757 -9.950337 -9.929897 -9.916557 -9.903362 -9.892381 -9.891117 -9.880109 -0.994455 -0.917272 -0.797773 -0.701304 -0.662033 -0.621285 -0.607088 -0.548402 -0.504821 -0.480851 -0.455626 -0.428380 -0.414030 -0.395468 -0.384898 -0.376119 -0.361132 -0.351571 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5.427226 57.418314 57.406713 57.410328 57.397597 57.381791 57.390297 57.372686 57.391018 105.850402 105.840035 4.607714416731D+02 PT925.500S 2017-06-13T23:50:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.226669 -0.212945 0.359971 -0.305246 -0.600158 -0.754830 -0.743996 0.184516 -0.228607 -0.684093 0.267068 0.265701 0.243165 0.217950 0.219708 0.228815 0.216708 0.215202 0.220398 0.225297 0.220964 0.214693 0.227508 0.228880 0.00000 -9.91656 -9.90336 -9.89238 -9.89112 -9.88011 -0.99445 -0.91727 -0.79777 -0.70130 -0.66203 -0.62128 -0.60709 -0.54840 -0.50482 -0.48085 -0.45563 -0.42838 -0.41403 -0.39547 -0.38490 -0.37612 -0.36113 -0.35157 -0.34534 -0.34343 -0.33405 -0.32604 -0.31326 -0.30262 -0.29448 -0.25639 -0.24698 -0.23951 -0.21783 -0.04037 0.05935 0.08748 0.09375 0.09745 0.09995 0.11188 0.11492 0.12656 0.13177 0.14166 0.14874 0.16612 0.16742 0.17637 0.18497 0.18623 0.19121 0.19560 0.20953 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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 -18.79520 -18.74834 -10.01876 -9.95034 -9.92990 -9.91656 -9.90336 -9.89238 -9.89112 -9.88011 -0.99445 -0.91727 -0.79777 -0.70130 -0.66203 -0.62128 -0.60709 -0.54840 -0.50482 -0.48085 -0.45563 -0.42838 -0.41403 -0.39547 -0.38490 -0.37612 -0.36113 -0.35157 -0.34534 -0.34343 -0.33405 -0.32604 -0.31326 -0.30262 -0.29448 -0.25639 -0.24698 -0.23951 -0.21783 -0.04037 0.05935 0.08748 0.09375 0.09745 0.09995 0.11188 0.11492 0.12656 0.13177 0.14166 0.14874 0.16612 0.16742 0.17637 0.18497 0.18623 0.19121 0.19560 0.20953 0.21137 0.22000 0.22522 0.25281 0.25501 0.26331 0.27303 0.27899 0.28564 0.29655 0.30386 0.31646 0.33903 0.34813 0.35475 0.38039 0.38987 0.41003 0.41551 0.44186 0.44328 0.46739 0.48071 0.49352 0.50826 0.51737 0.53274 0.55924 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.13243 0.85924 0.95284 0.90206 0.97864 1.22170 1.20742 0.16723 0.43291 0.42227 1.13252 0.85918 0.97361 0.85871 1.29586 1.04256 1.04180 0.45151 0.33786 0.27741 1.17436 0.81417 0.74076 0.42009 0.82514 0.87038 0.87575 0.04841 -0.02007 -0.06931 1.17420 0.81418 0.73017 0.58541 0.82620 0.91977 0.92237 0.02800 0.15717 0.19771 1.17425 0.81433 0.73531 0.61657 0.86538 0.87164 0.93773 0.17785 0.11816 0.22841 1.17422 0.81431 0.72396 0.71705 0.93104 0.93373 0.85461 0.21935 0.23729 0.13409 1.17426 0.81430 0.72734 0.70355 0.90312 0.89676 0.90911 0.20113 0.18307 0.21072 1.17465 0.81394 0.80751 0.23470 0.86066 0.76116 0.81480 0.03807 0.12932 0.09722 1.17444 0.81423 0.75012 0.59807 0.70752 0.95846 0.90910 0.02508 0.15746 0.12757 1.17422 0.81436 0.72620 0.68120 0.89402 0.91478 0.91065 0.16645 0.20013 0.19144 0.51237 0.22771 0.50904 0.23100 0.51284 0.24814 0.50901 0.28137 0.50949 0.28215 0.50633 0.22999 0.50871 0.27324 0.51177 0.27372 0.50954 0.27001 0.51286 0.26016 0.51335 0.26216 0.50749 0.28282 0.50888 0.26226 0.50886 0.26196 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.276737 -0.271016 0.320319 -0.355168 -0.539624 -0.739642 -0.723360 0.267980 -0.222040 -0.673460 0.259912 0.259959 0.239016 0.209617 0.208361 0.263678 0.218045 0.214511 0.220450 0.226977 0.224492 0.209693 0.228862 0.229177 0.00000 3.17565058e-02 -5.05204245e-01 4.33296178e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0807 -1.2841 1.1013 1.6936 -50.7734 -62.8482 -63.0823 0.4446 0.8646 2.9636 8.1279 -3.9469 -4.1810 0.4446 0.8646 2.9636 -28.2965 28.9384 21.9091 1.9276 8.3632 3.3757 4.6603 6.5771 7.0893 -2.6225 -1953.0955 -320.8723 -348.6298 11.6818 65.8303 16.8849 29.4751 62.5502 28.3007 -403.7773 -400.1570 -117.8404 14.1242 17.1571 8.1534 0 -463.0779781 5.254E-9 3.438E-5 6.042871,-2.9344172,-3.1084537,0.3305295,0.6428127,2.2033662 C01 [X(C8H14O2)] 0.0317565 -0.5052042 0.4332962 @ 0.000011728 -0.000088605 0.000074142 -0.000015364 -0.000009717 0.000010380 -0.000050981 -0.000019170 0.000045856 0.000049763 -0.000037117 0.000049661 0.000072039 0.000097200 -0.000032135 0.000013108 0.000012706 -0.000049056 0.000000730 -0.000033189 -0.000006584 0.000046646 0.000092496 -0.000025224 -0.000096870 0.000046700 -0.000055156 0.000023186 0.000011015 0.000001021 -0.000047053 0.000007874 -0.000006721 -0.000031739 -0.000036672 -0.000033329 -0.000012487 -0.000061989 -0.000003858 -0.000011377 0.000030768 -0.000006459 0.000028571 0.000004219 0.000016156 0.000004081 -0.000012647 0.000008302 -0.000005284 -0.000001029 -0.000010988 -0.000001509 0.000003919 -0.000008757 -0.000006005 0.000011000 -0.000002280 0.000017724 -0.000007439 0.000007460 0.000014888 -0.000005781 0.000008060 0.000004513 -0.000002729 0.000009885 -0.000004790 0.000000590 0.000004114 -0.000003520 -0.000002403 0.000005510 128.08440000000002 AuxInfo=1/0/N:10,6,7,9,5,4,8,3,2,1/E:(2,3)/CRV:7.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s1;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000086066 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,6,7,9,5,4,8,3,2,1/E:(2,3)/CRV:7.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s1;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.inp" -scrdir="/scratch/" chk=000086066-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000164 0.000051 0.115376 0.035241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.329388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.9215072962 128 296 128 39 39 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 24 24 24 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 0 128.08440000000002 AuxInfo=1/0/N:10,6,7,9,5,4,8,3,2,1/E:(2,3)/CRV:7.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s1;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334276 0.000000 3.719063 3.206722 0.000000 2.370385 2.457155 1.572312 0.000000 3.770071 3.044053 1.522104 1.548105 0.000000 4.250467 3.143404 1.526541 2.681430 2.629896 0.000000 4.662788 4.654561 1.528988 2.614439 2.614716 2.567559 0.000000 1.402902 1.258532 2.665786 1.483393 2.607604 3.106451 3.913786 0.000000 1.494148 2.744113 5.001915 3.753578 5.023827 5.228808 6.051801 2.454742 0.000000 2.423404 4.235835 6.098178 4.779504 6.173555 6.471905 6.915825 3.727155 1.525559 0.000000 2.444063 3.345124 2.269881 1.092997 2.276453 3.559488 2.718569 2.169828 3.934696 4.641846 0.000000 4.061687 2.715859 2.249564 2.246286 1.094507 2.800091 3.547648 2.746342 5.083415 6.385248 3.147349 0.000000 4.464961 4.037829 2.268238 2.265741 1.094563 3.548403 2.802964 3.484511 5.789400 6.806141 2.561069 1.848862 0.000000 5.329415 4.065685 2.166293 3.566652 3.099286 1.106589 2.840511 4.132106 6.310521 7.574384 4.408497 3.173927 3.845054 0.000000 4.313770 3.574164 2.180320 3.164732 3.525829 1.106610 2.815816 3.436698 5.203256 6.322006 3.871187 3.815327 4.414869 1.788039 0.000000 4.015413 2.387315 2.190160 2.830915 2.786836 1.102322 3.524739 2.767302 4.761827 6.142437 3.861868 2.566374 3.836238 1.791932 1.789460 0.000000 5.679626 5.368915 2.175188 3.526170 3.109551 2.832847 1.106778 4.797844 7.034168 7.971361 3.747560 3.895051 3.173839 2.657276 3.167510 3.850588 0.000000 4.756783 5.084566 2.195287 2.736179 2.751562 3.527776 1.105266 4.176243 6.228533 6.948269 2.459561 3.815754 2.560007 3.845942 3.834337 4.368624 1.787617 0.000000 4.701743 4.969593 2.183679 3.087521 3.507558 2.837510 1.106142 4.176258 6.021019 6.754882 3.068068 4.401983 3.819578 3.219490 2.635520 3.837130 1.788480 1.789434 0.000000 2.121026 2.661993 5.361388 4.064474 5.095563 5.587151 6.556634 2.696445 1.105254 2.201263 4.359583 4.959694 5.834043 6.611113 5.744806 4.965388 7.484335 6.705172 6.686300 0.000000 2.121013 2.705887 5.058814 4.080395 5.307854 4.965817 6.150062 2.720215 1.105332 2.200164 4.436368 5.295671 6.202470 6.029664 4.797860 4.431009 7.069138 6.509331 6.018767 1.787865 0.000000 3.396878 4.876159 7.050314 5.766534 7.109910 7.287433 7.936638 4.588863 2.166735 1.105435 5.709676 7.216217 7.785843 8.382966 7.108329 6.855326 8.973281 8.019154 7.757247 2.551823 2.549027 0.000000 2.675879 4.672577 6.061783 4.877647 6.376585 6.425147 6.686309 4.013106 2.178782 1.103514 4.629141 6.729028 7.002982 7.528581 6.111479 6.249367 7.756877 6.735406 6.360667 3.115001 2.549896 1.791219 0.000000 2.678043 4.648582 6.319630 4.867318 6.203794 6.919333 7.065698 3.999157 2.178580 1.103462 4.559001 6.470221 6.681837 8.004632 6.882710 6.641159 8.140660 6.928623 6.999345 2.549655 3.114131 1.791290 1.789383 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,6,7,9,5,4,8,3,2,1/E:(2,3)/CRV:7.3,9.1/rA:24OO1CCCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s1s2s4;s1;s9;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6979388 0.6331606 0.5955173 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= 3916 NPrTT= 19558 LenC2= 3721 LenP2D= 12889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.67D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.805432487700 -462.785552700696 0.019879787005 -462.958289923577 -0.172737222881 -462.920947135672 0.037342787905 -463.049238318537 -0.128291182866 -463.077536573598 -0.028298255061 -463.077872808146 -0.000336234548 -463.077921676655 -0.000048868509 -463.077925432601 -0.000003755946 -463.077988746092 -0.000063313491 -463.077988719180 0.000000026912 -463.077988835296 -0.000000116117 -463.077988867330 -0.000000032033 -463.077988877152 -0.000000009822 -463.077988877582 -0.000000000430 -463.077988877599 -0.000000000017 -463.077988877609 -0.000000000011 -463.077988878 17 4.607714501972e+02 -2.161941366837e+03 6.971704204661e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227934. IVT= 69758 IEndB= 69758 NGot= 4160749568 MDV= 4126594915 LenX= 4126594915 LenY= 4126578090 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165236. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.21D+02 5.99D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 7.57D+01 3.48D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.12D-01 4.73D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 5.52D-05 8.48D-04. 31 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 2.91D-09 6.39D-06. 3 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 1.35D-13 5.26D-08. 1 vectors produced by pass 6 Test12= 4.63D-15 1.33D-09 XBig12= 1.24D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 323 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.786 0.029 84.030 0.904 -0.152 78.027 168.271 3.271 154.605 2.156 0.417 123.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT485.400S 2017-06-13T23:52:38.000+02:00 -18.79520 -18.74834 -10.01876 -9.95034 -9.92990 -9.91656 -9.90336 -9.89238 -9.89111 -9.88011 -0.99446 -0.91727 -0.79778 -0.70130 -0.66203 -0.62129 -0.60709 -0.54840 -0.50482 -0.48085 -0.45563 -0.42838 -0.41403 -0.39547 -0.38490 -0.37612 -0.36113 -0.35157 -0.34534 -0.34343 -0.33405 -0.32604 -0.31326 -0.30262 -0.29449 -0.25640 -0.24698 -0.23951 -0.21784 -0.04037 0.05935 0.08748 0.09375 0.09744 0.09995 0.11188 0.11492 0.12655 0.13176 0.14166 0.14874 0.16612 0.16742 0.17637 0.18497 0.18623 0.19121 0.19561 0.20953 0.21137 0.22000 0.22522 0.25285 0.25501 0.26330 0.27304 0.27899 0.28564 0.29655 0.30386 0.31647 0.33903 0.34814 0.35476 0.38041 0.38986 0.41003 0.41552 0.44187 0.44330 0.46737 0.48071 0.49355 0.50826 0.51735 0.53276 0.55921 0.58494 0.62775 0.73055 0.74305 0.78736 0.84346 0.85843 0.86288 0.89016 0.92186 0.94098 0.95676 0.97781 1.00200 1.02192 1.06583 1.06755 1.07378 1.08515 1.10309 1.11664 1.14286 1.18221 1.20087 1.20731 1.21167 1.26373 1.29045 1.37343 1.67034 1.75981 22.35497 22.49404 22.50840 22.59961 22.61995 22.64183 22.65684 22.66066 41.51361 41.57243 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 O O C C C C C C C C H H H H H H H H H H H H H H -0.276750 -0.270998 0.320298 -0.355204 -0.539648 -0.739704 -0.723300 0.267966 -0.222022 -0.673422 0.259943 0.259945 0.239058 0.209624 0.208370 0.263687 0.218041 0.214517 0.220440 0.226982 0.224485 0.209679 0.228850 0.229163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.276750 -0.270998 0.320298 -0.095261 -0.040645 -0.058023 -0.070302 0.267966 0.229445 -0.005729 0.00000 8.32196517e-03 -6.58460125e-01 -1.01663338e-01 1.20786173e+02 2.85005355e-02 8.40302855e+01 9.04131196e-01 -1.52055581e-01 7.80274173e+01 -12.2633 -6.1326 -0.0003 0.0003 0.0006 8.4358 28.5888 64.0669 102.8814 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 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 27.7234 63.9955 102.8789 117.1320 181.5296 183.8104 211.5213 233.0240 256.4209 303.0487 321.1977 357.4131 363.9272 411.9202 436.2964 629.8380 673.1836 734.2376 788.0971 798.2573 811.1356 856.2449 907.8691 954.1897 957.5097 969.7336 1024.7023 1032.8068 1054.8318 1070.4178 1092.1443 1111.6992 1128.2295 1132.4392 1135.6925 1247.1595 1272.7348 1317.6098 1349.9196 1386.5927 1394.2806 1399.2148 1401.8745 1446.9591 1463.3026 1464.9035 1467.8303 1473.7641 1485.5631 1487.4908 1488.8394 1622.0632 2969.8912 2975.9518 2994.4774 3007.0048 3057.7510 3063.0466 3064.6427 3073.6292 3090.9944 3091.6360 3098.5329 3105.7979 3154.2781 3200.0698 2.5762 3.0000 3.0322 3.3850 1.9673 1.2707 2.2830 1.1132 1.4325 3.3764 4.2065 2.4420 2.3491 2.8801 2.8870 4.4908 3.3327 4.8727 3.7340 1.1368 2.9589 2.8777 1.3310 1.8606 1.3326 2.0905 2.1375 1.3921 1.3633 2.5789 1.3664 2.2164 1.8008 2.0685 1.4931 1.1371 2.6398 2.2399 1.4501 1.2561 1.5795 1.2320 1.4731 1.2856 1.0404 1.0517 1.0522 1.0582 1.1186 1.0892 1.0562 9.5107 1.0357 1.0370 1.0358 1.0581 1.0991 1.0987 1.1065 1.0997 1.0984 1.0565 1.0984 1.1024 1.0906 1.1157 0.0012 0.0072 0.0189 0.0274 0.0382 0.0253 0.0602 0.0356 0.0555 0.1827 0.2557 0.1838 0.1833 0.2879 0.3238 1.0496 0.8898 1.5477 1.3664 0.4268 1.1470 1.2431 0.6464 0.9981 0.7198 1.1583 1.3224 0.8749 0.8937 1.7409 0.9603 1.6139 1.3506 1.5629 1.1347 1.0420 2.5194 2.2911 1.5570 1.4229 1.8091 1.4211 1.7057 1.5859 1.3126 1.3298 1.3357 1.3542 1.4545 1.4199 1.3795 14.7435 5.3822 5.4110 5.4722 5.6367 6.0548 6.0732 6.1229 6.1209 6.1828 5.9495 6.2134 6.2651 6.3932 6.7314 0.2033 2.7379 0.9239 0.9646 3.1814 0.8282 5.0393 0.2633 2.2016 1.3825 6.5066 2.1786 1.5824 7.0794 1.2973 3.1456 1.8867 7.4588 35.4436 3.4643 4.3776 3.7808 1.6626 5.7582 2.6523 10.6084 24.0720 16.1905 40.7605 178.5779 16.7111 31.7449 149.9753 152.0398 11.3977 0.0116 55.4804 14.5781 14.1002 28.5875 112.0955 12.6539 17.4136 30.6342 11.7541 6.4385 6.2383 3.9989 10.2269 12.2406 12.1321 151.1703 30.6088 50.0058 23.6578 20.9704 7.0232 55.2454 10.7894 32.6094 33.1662 13.8183 8.3831 46.3522 3.4503 7.6437 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 0.10 0.00 0.03 0.06 -0.02 -0.02 -0.02 0.01 0.03 0.07 0.06 0.07 -0.03 -0.08 -0.07 -0.09 -0.05 -0.04 0.00 0.00 0.03 0.08 0.00 0.01 0.10 0.08 -0.04 -0.24 0.01 0.05 0.13 0.08 0.08 -0.08 0.10 0.11 -0.03 -0.08 -0.09 -0.18 -0.14 -0.13 -0.05 -0.06 -0.05 -0.10 -0.05 -0.05 -0.08 -0.01 0.00 0.05 -0.11 -0.09 0.04 -0.13 -0.18 0.22 0.07 0.21 0.23 0.07 -0.05 -0.23 0.20 0.15 -0.37 0.02 -0.25 -0.37 0.05 0.00 -0.08 -0.01 0.02 0.20 -0.03 -0.01 -0.01 0.01 0.02 0.10 0.06 0.04 -0.01 -0.12 -0.04 -0.06 -0.06 -0.02 -0.03 0.01 0.01 0.10 0.08 -0.02 -0.23 0.03 0.00 0.03 0.02 0.02 0.13 0.08 0.05 -0.03 0.12 0.07 -0.02 -0.13 -0.05 -0.16 -0.21 -0.07 -0.02 -0.09 -0.03 -0.03 -0.07 -0.02 -0.14 0.00 0.01 0.00 -0.15 -0.05 0.01 0.11 0.19 -0.40 0.10 -0.25 -0.37 0.05 -0.01 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