Gaussian 09 GINC-KIMIK2023 CBGUSER 000009615 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 119.0727032 0 1 AuxInfo=1/0/N:9,4,3,6,5,8,7,1,2/rA:24FOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26787.inp" -scrdir="/scratch/" chk=000009615.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 000009615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 8 7 9 4 5 10 11 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 1.36 1.4203 1.4215 1.53 1.5315 1.0966 1.0967 1.5266 1.0968 1.0967 1.5239 1.0972 1.0973 1.5181 1.0958 1.0964 1.0964 1.0965 1.0936 1.0938 1.0934 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 2 2 2 5 5 18 1 1 1 6 6 20 2 2 2 22 22 23 2 3 3 3 3 3 3 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 9 9 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 111.5737 111.2677 109.6834 109.5933 109.5823 109.4132 107.2114 111.3268 109.6138 109.3976 109.6471 109.6726 107.0865 112.2203 110.133 110.1269 109.2469 109.1033 105.8008 111.7112 110.005 109.1136 109.4258 108.8318 107.6573 109.9543 109.3427 109.4236 109.8482 109.6807 108.5682 108.6011 107.9913 108.2155 111.0407 111.8534 109.0213 108.3369 110.524 110.533 108.6156 108.5909 110.1757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 7 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 18 19 22 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 178.2199 -61.0982 57.6937 179.6603 60.7682 -61.4723 -178.6416 59.8713 -57.2683 59.9447 -61.5424 -178.682 -57.5011 -178.9882 63.8722 178.9314 -59.1296 57.1804 -59.596 62.343 178.6531 57.6855 179.6245 -64.0655 178.5092 -59.7599 58.1317 -60.0231 61.7077 179.5994 57.2964 179.0273 -63.0811 -179.5243 60.0989 -59.1534 58.033 -62.3438 178.4039 -57.1905 -177.5673 63.1804 -61.147 -179.7439 58.2157 176.7886 58.1917 -63.8487 59.3953 -59.2017 178.7579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3570 NPrTT= 17625 LenC2= 3275 LenP2D= 11262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.22D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00354 0.00387 0.00449 0.00473 0.01383 0.01406 0.03463 0.03524 0.03539 0.03566 0.04690 0.04831 0.04846 0.04916 0.05334 0.05368 0.05837 0.05908 0.08328 0.08357 0.08391 0.08518 0.10038 0.10562 0.11021 0.11970 0.12207 0.12215 0.12243 0.13625 0.15685 0.15892 0.16003 0.16084 0.16701 0.21402 0.21897 0.21922 0.21993 0.22154 0.23261 0.24797 0.28967 0.29448 0.29727 0.29860 0.30592 0.33770 0.33937 0.33990 0.34037 0.34045 0.34056 0.34073 0.34095 0.34164 0.34187 0.34320 0.34342 0.34429 0.34594 0.36705 0.39065 0.42275 0.43564 RFO step: Lambda=-8.50396344D-08. 1 2 3 0.00110229 0.00000102 0.00000000 0.00000119 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D51 2.78196 2.77317 2.75906 2.91839 2.92043 2.09908 2.09805 2.91785 2.09772 2.09235 2.89356 2.09235 2.09195 2.88408 2.09882 2.09335 2.10716 2.10678 2.08906 2.09113 2.08156 2.10116 2.10100 1.95917 1.96516 1.90997 1.90377 1.91269 1.91296 1.85609 1.96933 1.90860 1.91352 1.90975 1.90005 1.85934 1.96638 1.92089 1.91992 1.89399 1.89598 1.86354 1.97995 1.91784 1.91790 1.88332 1.89880 1.86202 1.87903 1.91871 1.91969 1.93226 1.93224 1.88224 1.90755 1.85335 1.85544 1.95911 1.95617 1.92629 1.85788 1.94782 1.94784 1.90760 1.90754 1.89448 3.13842 -1.03849 1.03159 3.14113 1.06111 -1.06210 3.12454 0.99480 -1.03780 0.99290 -1.13685 3.11374 -1.03105 3.12239 1.08979 3.12933 -1.03751 1.01112 -1.02375 1.09259 3.14123 1.00695 3.12329 -1.11125 3.08982 -1.08366 0.96010 -1.06427 1.04544 3.08920 0.96137 3.07108 -1.16835 3.12964 1.03190 -1.05462 0.99805 -1.09969 3.09698 -1.02178 -3.11952 1.07715 -1.12043 3.11129 0.93184 3.03372 0.98225 -1.19720 1.01989 -1.03158 3.07216 -0.00001 -0.00009 -0.00008 0.00004 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00001 0.00004 0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00026 -0.00021 -0.00017 0.00006 0.00001 -0.00005 -0.00005 0.00011 -0.00005 -0.00003 0.00001 0.00003 0.00003 0.00010 -0.00013 0.00003 -0.00005 -0.00005 0.00001 -0.00001 0.00003 -0.00005 -0.00005 0.00006 -0.00006 0.00003 0.00000 -0.00004 -0.00002 0.00011 -0.00003 -0.00007 -0.00007 0.00002 0.00005 0.00010 -0.00003 0.00000 -0.00003 0.00010 0.00012 -0.00017 -0.00005 -0.00009 -0.00005 0.00031 -0.00013 0.00003 0.00013 0.00005 0.00005 -0.00018 -0.00017 0.00011 -0.00015 0.00015 0.00014 -0.00005 0.00009 -0.00017 0.00008 0.00006 0.00006 -0.00019 -0.00020 0.00017 0.00013 0.00002 0.00022 -0.00007 0.00007 -0.00022 0.00006 0.00009 0.00005 0.00014 0.00017 0.00013 -0.00001 0.00003 -0.00002 -0.00045 -0.00034 -0.00056 -0.00049 -0.00038 -0.00060 -0.00039 -0.00028 -0.00051 -0.00042 -0.00013 -0.00018 -0.00051 -0.00022 -0.00026 -0.00035 -0.00006 -0.00010 0.00011 0.00007 0.00016 0.00006 0.00002 0.00011 0.00014 0.00010 0.00019 -0.00030 -0.00037 -0.00018 -0.00037 -0.00043 -0.00025 -0.00051 -0.00057 -0.00038 0.00016 -0.00012 -0.00011 0.00008 0.00005 0.00005 0.00005 0.00002 0.00005 0.00003 0.00000 0.00003 0.00003 -0.00004 0.00006 -0.00001 0.00011 0.00010 0.00006 0.00005 0.00004 0.00010 0.00010 0.00005 -0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00001 -0.00005 0.00003 0.00002 -0.00009 -0.00002 0.00013 -0.00014 -0.00002 0.00004 0.00000 0.00001 0.00012 -0.00006 0.00001 0.00004 0.00018 -0.00028 0.00011 -0.00004 0.00010 0.00010 -0.00003 -0.00003 -0.00011 0.00009 0.00004 0.00002 -0.00003 -0.00006 -0.00004 -0.00010 0.00008 0.00011 0.00001 0.00001 -0.00011 0.00061 0.00062 0.00061 -0.00014 -0.00013 -0.00013 -0.00065 -0.00052 -0.00070 -0.00063 -0.00051 -0.00068 -0.00062 -0.00049 -0.00066 -0.00020 -0.00031 -0.00016 -0.00025 -0.00036 -0.00021 -0.00021 -0.00032 -0.00017 -0.00063 -0.00044 -0.00027 -0.00069 -0.00050 -0.00033 -0.00061 -0.00041 -0.00024 -0.00015 -0.00024 -0.00007 -0.00003 -0.00012 0.00005 -0.00018 -0.00026 -0.00009 -0.00125 -0.00134 -0.00121 -0.00135 -0.00144 -0.00132 -0.00143 -0.00152 -0.00140 -0.00010 -0.00033 -0.00029 0.00015 0.00007 0.00000 0.00000 0.00013 0.00000 0.00000 0.00001 0.00006 0.00006 0.00006 -0.00006 0.00003 0.00006 0.00005 0.00006 0.00004 0.00007 0.00005 0.00005 0.00010 -0.00008 -0.00001 -0.00001 -0.00003 0.00002 0.00011 -0.00008 -0.00004 -0.00005 -0.00006 0.00003 0.00023 -0.00017 -0.00002 0.00001 0.00010 0.00014 -0.00006 -0.00011 -0.00008 -0.00001 0.00048 -0.00041 0.00015 0.00009 0.00015 0.00015 -0.00020 -0.00020 0.00000 -0.00006 0.00019 0.00015 -0.00007 0.00003 -0.00021 -0.00001 0.00013 0.00016 -0.00018 -0.00019 0.00006 0.00074 0.00064 0.00083 -0.00021 -0.00006 -0.00035 -0.00059 -0.00043 -0.00065 -0.00050 -0.00034 -0.00055 -0.00062 -0.00046 -0.00068 -0.00065 -0.00065 -0.00072 -0.00074 -0.00074 -0.00081 -0.00060 -0.00060 -0.00067 -0.00105 -0.00057 -0.00044 -0.00120 -0.00072 -0.00059 -0.00095 -0.00047 -0.00034 -0.00004 -0.00016 0.00009 0.00002 -0.00010 0.00016 -0.00004 -0.00016 0.00010 -0.00156 -0.00171 -0.00139 -0.00173 -0.00188 -0.00156 -0.00194 -0.00209 -0.00178 2.78186 2.77284 2.75878 2.91854 2.92050 2.09908 2.09804 2.91798 2.09771 2.09235 2.89357 2.09241 2.09201 2.88414 2.09875 2.09338 2.10722 2.10683 2.08913 2.09117 2.08163 2.10122 2.10106 1.95928 1.96508 1.90995 1.90376 1.91266 1.91298 1.85621 1.96925 1.90857 1.91346 1.90969 1.90008 1.85957 1.96621 1.92087 1.91994 1.89409 1.89612 1.86348 1.97984 1.91776 1.91790 1.88380 1.89839 1.86216 1.87913 1.91887 1.91985 1.93206 1.93204 1.88224 1.90749 1.85354 1.85559 1.95903 1.95619 1.92609 1.85786 1.94796 1.94800 1.90742 1.90735 1.89454 3.13916 -1.03785 1.03242 3.14092 1.06104 -1.06245 3.12395 0.99437 -1.03845 0.99240 -1.13718 3.11319 -1.03168 3.12193 1.08911 3.12868 -1.03817 1.01040 -1.02449 1.09185 3.14042 1.00635 3.12269 -1.11193 3.08877 -1.08423 0.95966 -1.06547 1.04472 3.08861 0.96042 3.07061 -1.16869 3.12960 1.03174 -1.05453 0.99808 -1.09979 3.09713 -1.02181 -3.11968 1.07724 -1.12198 3.10958 0.93045 3.03199 0.98037 -1.19876 1.01795 -1.03367 3.07038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.006100 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.695524e-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 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 8 7 9 4 5 10 11 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 24 1.4721 1.4675 1.46 1.5443 1.5454 1.1108 1.1102 1.5441 1.1101 1.1072 1.5312 1.1072 1.107 1.5262 1.1106 1.1078 1.1151 1.1149 1.1055 1.1066 1.1015 1.1119 1.1118 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 5 5 10 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 8 8 16 2 2 2 5 5 18 1 1 1 6 6 20 2 2 2 22 22 23 2 3 3 3 3 3 3 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 9 9 9 9 5 10 11 10 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 112.2524 112.5952 109.433 109.0777 109.5888 109.6045 106.3463 112.8341 109.355 109.6364 109.4207 108.865 106.5323 112.6653 110.0591 110.0035 108.5176 108.6319 106.7729 113.4429 109.884 109.8878 107.9061 108.7932 106.6857 107.6606 109.9342 109.9904 110.7105 110.7089 107.8444 109.2947 106.189 106.3086 112.2485 112.0801 110.3684 106.4484 111.602 111.603 109.2972 109.2938 108.5459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 7 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 18 19 22 23 24 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 179.818 -59.5009 59.1058 179.9734 60.7969 -60.8536 179.0229 56.9976 -59.4615 56.8889 -65.1365 178.4044 -59.075 178.8996 62.4405 179.2973 -59.4452 57.9331 -58.6567 62.6008 179.9791 57.694 178.9515 -63.6702 177.0337 -62.0891 55.0097 -60.978 59.8992 176.998 55.0825 175.9597 -66.9415 179.3153 59.1235 -60.4252 57.1841 -63.0077 177.4436 -58.5435 -178.7354 61.716 -64.1956 178.2638 53.3908 173.8194 56.2788 -68.5942 58.4355 -59.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 119.0727032 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-0.16802 0.04962 0.00998 0.04674 0.22845 -0.00572 -0.01540 -0.08945 -0.15961 0.05635 0.03331 -0.01481 0.00226 0.03538 -0.00055 1 F 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 H 1S 2S 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 1 F 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 H 1S|2S|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 1.13090 0.86146 1.01672 0.91616 1.41800 1.18401 1.35044 0.50224 0.35890 0.46279 1.13228 0.85947 0.94017 0.88925 0.95412 1.19075 1.30639 0.12349 0.40073 0.44983 1.17426 0.81424 0.72476 0.60337 0.86683 0.89329 0.91515 0.05847 0.14844 0.17490 1.17425 0.81424 0.72530 0.60095 0.86099 0.90374 0.91494 0.03927 0.15354 0.18227 1.17424 0.81419 0.72641 0.60128 0.85919 0.90000 0.92392 0.05074 0.15366 0.19243 1.17424 0.81420 0.72816 0.59623 0.86590 0.90213 0.92236 0.04318 0.16387 0.21156 1.17436 0.81415 0.74706 0.58372 0.81195 0.86311 0.93777 0.02558 0.13601 0.19710 1.17438 0.81415 0.76211 0.56123 0.95658 0.72132 0.91071 0.12926 0.05663 0.14255 1.17430 0.81431 0.75040 0.64202 0.78354 0.93840 0.94303 0.09303 0.19058 0.18051 0.51916 0.29036 0.51860 0.28656 0.51880 0.28496 0.51621 0.25705 0.51645 0.26999 0.51603 0.26776 0.51595 0.28606 0.51635 0.26317 0.52322 0.29075 0.52305 0.29234 0.52394 0.28143 0.52223 0.29305 0.51803 0.24743 0.52006 0.28144 0.51994 0.28055 -0.5381 3.0254 0.0149 3.0729 -54.6135 -58.8523 -55.6209 2.3948 -6.4240 -0.1723 1.7488 -2.4901 0.7413 2.3948 -6.4240 -0.1723 -34.6500 -7.6417 0.6818 3.2409 38.0017 -2.5760 8.0845 -2.8380 -1.3308 5.1123 -2961.9321 -194.2302 -115.5237 80.3827 -64.1068 -9.2464 -8.8532 12.6249 -2.3328 -600.7744 -553.6326 -53.9385 4.0755 6.6932 -4.6110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119.0727032 AuxInfo=1/0/N:9,4,3,6,5,8,7,1,2/rA:24FOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.751660 0.000000 4.404972 3.819933 0.000000 3.020662 4.991037 1.544346 0.000000 5.403507 2.421066 1.545426 2.570476 0.000000 2.445662 6.345814 2.572905 1.544058 3.951457 0.000000 6.773400 1.467498 2.560603 3.937616 1.531208 5.133482 0.000000 1.472149 7.557501 3.941119 2.566784 5.136998 1.526187 6.464743 0.000000 9.080713 1.460033 4.986991 6.299437 3.751381 7.558071 2.430637 8.854866 0.000000 5.005898 4.132342 1.110787 2.181816 2.184778 2.794539 2.800499 4.237510 5.142438 0.000000 4.498348 4.134928 1.110238 2.176801 2.184571 2.805970 2.792978 4.212323 5.139841 1.777821 0.000000 3.442105 5.093279 2.180268 1.110064 2.790155 2.180866 4.223420 2.826007 6.456171 2.545241 3.093778 0.000000 2.641802 5.118829 2.181789 1.107226 2.812889 2.171553 4.232736 2.770409 6.472869 3.097489 2.524123 1.776987 0.000000 5.672743 2.624168 2.188169 2.819583 1.107223 4.251936 2.155792 5.287695 3.999458 2.540493 3.103259 2.582774 3.165818 0.000000 5.219004 2.637064 2.187298 2.806747 1.107012 4.253157 2.157122 5.257984 4.007392 3.102971 2.546629 3.113666 2.594755 1.777314 0.000000 3.392515 6.566519 2.842705 2.187278 4.266598 1.110646 5.295837 2.145949 7.697314 2.609741 3.193019 2.517608 3.093437 4.448105 4.809411 0.000000 2.668216 6.533966 2.786025 2.185166 4.239083 1.107755 5.238650 2.155379 7.647254 3.080182 2.561503 3.098918 2.553691 4.783270 4.463159 1.779651 0.000000 7.212555 2.124314 2.819700 4.260285 2.189882 5.282653 1.115061 6.685079 2.692531 2.600231 3.144083 4.453686 4.798886 2.526211 3.093667 5.209148 5.433962 0.000000 6.864743 2.124870 2.829926 4.259624 2.189710 5.295877 1.114860 6.671476 2.690192 3.172261 2.603837 4.790283 4.443053 3.092327 2.519043 5.538647 5.165215 1.802262 0.000000 2.072873 8.496684 4.765266 3.535518 6.080884 2.197489 7.323930 1.105485 9.742831 4.919668 4.915976 3.831430 3.802423 6.270184 6.259129 2.487980 2.518374 7.461563 7.464244 0.000000 2.075248 7.653656 4.269516 2.803759 5.274064 2.196235 6.682508 1.106580 9.005039 4.507888 4.782080 2.612501 3.054410 5.193345 5.421758 2.567554 3.095526 6.872364 7.056838 1.816088 0.000000 9.779757 2.062955 5.852144 7.053787 4.484017 8.398483 3.353870 9.620123 1.101513 6.068633 6.070969 7.117740 7.143195 4.578226 4.590652 8.580047 8.544930 3.679816 3.678809 10.557242 9.697336 0.000000 9.477766 2.136193 5.189591 6.570474 4.119575 7.729304 2.724783 9.085416 1.111888 5.103919 5.402540 6.671195 6.916526 4.261172 4.626404 7.708747 7.851474 2.508510 3.086318 9.917318 9.213464 1.805301 0.000000 9.212806 2.136139 5.194196 6.567996 4.117789 7.736870 2.725204 9.073213 1.111804 5.418046 5.106393 6.898268 6.671564 4.617528 4.260440 7.934465 7.666704 3.091430 2.506550 9.917494 9.349451 1.805195 1.805211 0.000000 6.5669823 0.3673059 0.3584239 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= 118 118 118 118 118 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 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= 3570 NPrTT= 17625 LenC2= 3251 LenP2D= 11177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.41D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -450.018564017838 -450.083182787581 -0.064618769742 -450.209879528740 -0.126696741159 -450.211361965553 -0.001482436813 -450.214079525658 -0.002717560105 -450.214115505120 -0.000035979462 -450.214117816859 -0.000002311739 -450.214031236509 0.000086580351 -450.214031266662 -0.000000030154 -450.214031292369 -0.000000025706 -450.214031297841 -0.000000005473 -450.214031298052 -0.000000000210 -450.214031298068 -0.000000000016 -450.214031298065 0.000000000003 -450.214031298 14 4.486816286070e+02 -1.965441680212e+03 6.109637470738e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27401082. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11689692e-01 1.19027219e+00 5.85652668e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008828541 -0.066913708 0.033457792 0.000340061 -0.025894787 -0.014671031 -0.002792946 -0.007242831 -0.004061233 -0.002593451 0.004790942 0.003485165 -0.004434844 -0.000058991 0.000080463 0.001253348 -0.001356385 -0.003989953 0.016025527 0.002249682 -0.000160980 -0.004535248 0.053040146 -0.021844275 -0.011605085 -0.002661089 -0.000602723 -0.000421630 0.008118884 -0.002589147 0.000658313 0.001916790 0.007997175 -0.000257454 -0.001503105 -0.007937683 0.001162285 -0.005770061 0.002086777 -0.000790454 0.000316919 -0.006860938 0.000184899 -0.005447616 0.003999119 -0.000000569 0.007650135 -0.002923213 0.000905988 0.002286066 0.007140253 0.000106698 0.013041815 -0.003159044 0.001396498 0.004193283 0.012514866 0.007857379 0.007198597 0.001153773 -0.000656573 0.000749884 -0.010756985 -0.003165197 -0.004417132 -0.002288706 -0.004505731 0.011773997 -0.001721756 -0.002960356 0.003938563 0.011652282 0.066913708 0.012823943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -450.226544946245 -450.226564535137 -0.000019588892 -450.226564599707 -0.000000064570 -450.226564638291 -0.000000038585 -450.226564648791 -0.000000010499 -450.226564649996 -0.000000001205 -450.226564650025 -0.000000000030 -450.226564650021 0.000000000005 -450.226564650 8 4.479402881152e+02 -1.945993228872e+03 6.018016693160e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399003. IVT= 63238 IEndB= 63238 NGot= 939524096 MDV= 913103429 LenX= 913103429 LenY= 913088588 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= 7260 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 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 -24.232692 -18.754592 -9.966863 -9.936217 -9.931065 -9.902928 -9.894698 -9.892831 -9.888039 -1.048899 -0.923157 -0.733855 -0.699998 -0.649551 -0.604346 -0.562084 -0.526290 -0.519665 -0.438491 -0.427408 -0.423445 -0.418439 -0.396828 -0.394789 -0.385035 -0.368247 -0.344897 -0.336771 -0.327544 -0.296502 -0.295499 -0.293648 -0.279767 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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 1 F 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 H 1S|2S|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 1.13100 0.86141 1.01937 0.93395 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21 22 23 24 F O C C C C C C C H H H H H H H H H H H H H H H -0.251219 -0.269828 -0.361426 -0.353445 -0.386264 -0.401595 -0.278302 -0.218707 -0.498538 0.182156 0.190617 0.188582 0.223034 0.210882 0.215230 0.193915 0.222022 0.183739 0.185586 0.200844 0.193010 0.232897 0.197937 0.198875 0.00000 -3.20807792e-01 1.30783042e+00 -8.61351213e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8154 3.3242 -0.2189 3.4297 -55.4737 -58.7972 -55.8556 3.8085 -7.7627 0.1665 1.2351 -2.0884 0.8532 3.8085 -7.7627 0.1665 -48.7290 -7.0169 -0.5636 1.8960 45.0328 -8.6914 7.3178 -2.7155 -1.8548 5.4232 -3102.6319 -199.1767 -119.4591 116.7734 -92.4737 -5.9175 -7.1630 6.2625 -0.3502 -622.8149 -577.9810 -55.6346 10.9431 4.9975 -3.3209 0 -450.2265647 6.879E-9 3.533E-5 0.918303,-1.552643,0.63434,2.8315149,-5.7713457,0.1237606 C01 [X(C7H15F1O1)] -0.3208078 1.3078304 -0.0861351 @ -0.000000346 0.000012175 -0.000007498 -0.000001961 0.000063561 0.000054982 -0.000030783 0.000030225 0.000024813 0.000008820 -0.000050472 -0.000030573 -0.000017856 -0.000009093 -0.000007238 0.000002996 0.000077731 -0.000030030 -0.000097174 -0.000090311 -0.000050691 -0.000000739 -0.000101676 0.000074182 0.000128044 -0.000030506 -0.000037178 0.000001827 0.000011105 -0.000005186 0.000001406 -0.000006593 0.000013704 -0.000001899 0.000016726 -0.000016543 0.000001178 -0.000003077 0.000008436 0.000002632 0.000006144 -0.000021669 0.000006543 -0.000020152 0.000001231 -0.000015486 0.000002891 0.000008521 0.000016965 -0.000026703 0.000016227 0.000012000 0.000043253 0.000000624 0.000020360 0.000005897 0.000037592 0.000016670 0.000035576 -0.000024872 0.000001673 0.000010871 -0.000034090 -0.000011134 -0.000009957 -0.000007172 -0.000022414 0.000032159 -0.000003000 -0.000021323 0.000000226 0.000035429 119.0727032 AuxInfo=1/0/N:9,4,3,6,5,8,7,1,2/rA:24FOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000009615 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H15FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 119.0727032 0 1 AuxInfo=1/0/N:9,4,3,6,5,8,7,1,2/rA:24FOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32275.inp" -scrdir="/scratch/" chk=000009615-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 000009615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000036 0.010512 0.003231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.391586e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 446.0246968598 120 276 120 37 37 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 0 119.0727032 AuxInfo=1/0/N:9,4,3,6,5,8,7,1,2/rA:24FOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.751660 0.000000 4.404972 3.819934 0.000000 3.020663 4.991037 1.544346 0.000000 5.403507 2.421066 1.545426 2.570476 0.000000 2.445663 6.345814 2.572905 1.544058 3.951457 0.000000 6.773400 1.467498 2.560603 3.937616 1.531208 5.133481 0.000000 1.472149 7.557501 3.941119 2.566784 5.136998 1.526187 6.464743 0.000000 9.080713 1.460033 4.986991 6.299438 3.751381 7.558070 2.430637 8.854866 0.000000 5.005899 4.132342 1.110787 2.181816 2.184779 2.794539 2.800499 4.237510 5.142438 0.000000 4.498348 4.134928 1.110237 2.176801 2.184571 2.805970 2.792978 4.212323 5.139841 1.777821 0.000000 3.442105 5.093279 2.180268 1.110063 2.790156 2.180866 4.223420 2.826007 6.456171 2.545241 3.093777 0.000000 2.641802 5.118829 2.181789 1.107226 2.812888 2.171553 4.232735 2.770409 6.472868 3.097489 2.524123 1.776987 0.000000 5.672744 2.624168 2.188170 2.819584 1.107223 4.251937 2.155793 5.287696 3.999458 2.540494 3.103259 2.582775 3.165818 0.000000 5.219004 2.637064 2.187299 2.806747 1.107012 4.253157 2.157122 5.257984 4.007392 3.102972 2.546629 3.113666 2.594755 1.777314 0.000000 3.392515 6.566519 2.842704 2.187278 4.266598 1.110646 5.295837 2.145949 7.697314 2.609741 3.193019 2.517607 3.093437 4.448105 4.809411 0.000000 2.668216 6.533966 2.786025 2.185166 4.239083 1.107755 5.238650 2.155379 7.647253 3.080182 2.561503 3.098918 2.553691 4.783270 4.463160 1.779651 0.000000 7.212555 2.124314 2.819700 4.260286 2.189882 5.282653 1.115061 6.685079 2.692531 2.600231 3.144083 4.453687 4.798885 2.526212 3.093667 5.209148 5.433962 0.000000 6.864743 2.124870 2.829926 4.259624 2.189710 5.295877 1.114859 6.671476 2.690191 3.172261 2.603837 4.790283 4.443052 3.092326 2.519043 5.538647 5.165215 1.802261 0.000000 2.072873 8.496685 4.765266 3.535518 6.080885 2.197490 7.323930 1.105485 9.742831 4.919668 4.915976 3.831430 3.802423 6.270184 6.259129 2.487980 2.518374 7.461564 7.464244 0.000000 2.075248 7.653656 4.269516 2.803759 5.274064 2.196235 6.682508 1.106580 9.005038 4.507888 4.782080 2.612500 3.054410 5.193345 5.421758 2.567555 3.095526 6.872365 7.056838 1.816088 0.000000 9.779758 2.062955 5.852144 7.053787 4.484017 8.398482 3.353870 9.620123 1.101513 6.068633 6.070968 7.117740 7.143195 4.578226 4.590652 8.580047 8.544930 3.679815 3.678809 10.557242 9.697336 0.000000 9.477766 2.136193 5.189591 6.570474 4.119576 7.729304 2.724783 9.085416 1.111888 5.103919 5.402540 6.671195 6.916525 4.261172 4.626404 7.708747 7.851474 2.508510 3.086318 9.917319 9.213464 1.805300 0.000000 9.212806 2.136140 5.194196 6.567996 4.117789 7.736870 2.725204 9.073213 1.111804 5.418046 5.106392 6.898268 6.671564 4.617529 4.260440 7.934465 7.666703 3.091429 2.506549 9.917493 9.349450 1.805195 1.805211 0.000000 C7H15FO 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 0 119.0727032 AuxInfo=1/0/N:9,4,3,6,5,8,7,1,2/rA:24FOCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s2s5;s1s6;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 6.5669811 0.3673059 0.3584239 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= 3570 NPrTT= 17625 LenC2= 3251 LenP2D= 11177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.41D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -450.045953865951 -450.102958987567 -0.057005121616 -450.220939019087 -0.117980031520 -450.223049807914 -0.002110788827 -450.226559470247 -0.003509662333 -450.226602378437 -0.000042908190 -450.226604859911 -0.000002481475 -450.226565728127 0.000039131785 -450.226565755439 -0.000000027313 -450.226565783919 -0.000000028480 -450.226565790727 -0.000000006807 -450.226565791141 -0.000000000415 -450.226565791164 -0.000000000022 -450.226565791164 0.000000000000 -450.226565791 14 4.479402923243e+02 -1.945993216029e+03 6.018016610532e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27399207. IVT= 63442 IEndB= 63442 NGot= 939524096 MDV= 913103225 LenX= 913103225 LenY= 913088384 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= 7260 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27394854. 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= 7260 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= 4.09D-15 1.33D-09 XBig12= 6.74D+01 1.78D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.09D-15 1.33D-09 XBig12= 6.42D+00 3.63D-01. 72 vectors produced by pass 2 Test12= 4.09D-15 1.33D-09 XBig12= 2.07D-02 1.82D-02. 72 vectors produced by pass 3 Test12= 4.09D-15 1.33D-09 XBig12= 2.57D-06 1.68D-04. 27 vectors produced by pass 4 Test12= 4.09D-15 1.33D-09 XBig12= 8.31D-11 8.79D-07. 3 vectors produced by pass 5 Test12= 4.09D-15 1.33D-09 XBig12= 3.41D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 318 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.754 1.742 70.616 -0.990 0.625 67.908 122.915 0.541 117.833 0.672 -0.889 112.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT529.500S 2017-04-16T18:48:06.000+02:00 -24.23269 -18.75459 -9.96686 -9.93622 -9.93106 -9.90293 -9.89470 -9.89283 -9.88804 -1.04890 -0.92316 -0.73386 -0.70000 -0.64955 -0.60435 -0.56208 -0.52629 -0.51966 -0.43849 -0.42741 -0.42344 -0.41844 -0.39683 -0.39479 -0.38503 -0.36825 -0.34490 -0.33677 -0.32754 -0.29650 -0.29550 -0.29365 -0.27977 -0.27172 -0.26788 -0.25753 -0.19729 0.03783 0.05362 0.08072 0.09152 0.09840 0.10578 0.11434 0.13983 0.14380 0.14590 0.15014 0.16429 0.16977 0.17510 0.18141 0.18661 0.19042 0.20469 0.21695 0.21818 0.23013 0.24170 0.24656 0.24933 0.25491 0.27131 0.30199 0.30624 0.31329 0.31875 0.32868 0.34358 0.34418 0.36469 0.36900 0.38970 0.42305 0.43985 0.45542 0.47187 0.49681 0.49914 0.52246 0.61643 0.70249 0.77817 0.82441 0.85181 0.85512 0.86736 0.90996 0.94102 0.94303 0.96954 0.97824 0.99121 0.99504 1.00777 1.01855 1.03630 1.06492 1.09496 1.11101 1.13950 1.15089 1.15448 1.16815 1.20450 1.22507 1.23410 1.31859 1.47252 1.72456 1.85212 22.44918 22.51027 22.53644 22.57855 22.62521 22.66273 22.67798 41.53215 52.95195 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 F O C C C C C C C H H H H H H H H H H H H H H H -0.251222 -0.269834 -0.361433 -0.353455 -0.386263 -0.401567 -0.278298 -0.218707 -0.498540 0.182157 0.190619 0.188582 0.223034 0.210882 0.215229 0.193910 0.222014 0.183738 0.185589 0.200843 0.193007 0.232898 0.197936 0.198877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 F O C C C C C C C -0.251222 -0.269834 0.011344 0.058162 0.039849 0.014357 0.091029 0.175143 0.131172 0.00000 -3.30251590e-01 1.30686195e+00 -6.15430779e-02 1.03754154e+02 1.74172849e+00 7.06160986e+01 -9.89617382e-01 6.24559529e-01 6.79083994e+01 -5.3885 -0.0009 -0.0006 -0.0002 6.7058 19.1730 39.8149 51.1375 71.8387 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 39.5354 50.6310 71.8308 87.5341 108.9861 129.5364 143.9284 198.7424 231.5395 253.1293 314.0819 386.6076 473.1039 503.8871 734.9124 761.4208 816.9088 869.2526 882.6810 898.4039 965.6926 1016.3707 1034.1337 1063.2496 1072.6674 1085.8386 1105.3112 1111.4222 1134.9398 1156.6579 1160.6678 1194.6476 1229.7618 1251.5869 1273.1039 1286.1974 1295.7266 1307.8133 1352.9598 1370.4437 1374.9078 1384.7729 1438.6937 1443.9353 1458.3400 1466.8819 1468.3364 1468.6207 1473.1814 1484.4636 1493.4457 2900.2023 2921.0726 2946.8170 2953.1543 2968.3739 2972.8024 2990.4417 2992.4781 2998.0243 3001.4266 3024.2902 3047.5295 3060.3476 3074.9249 3100.8070 3.5007 2.6636 3.2629 2.9260 2.1809 2.5255 2.2316 2.5053 1.2042 3.8579 2.9612 3.3592 2.9729 2.7965 1.1027 1.2267 1.4689 2.4898 3.5704 1.7614 1.5077 2.7527 3.8801 2.4252 4.8433 2.0574 2.5856 1.2578 1.6546 1.4043 1.3485 1.2976 1.3480 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