Gaussian 09 GINC-KIMIK2065 CBGUSER 000176448 EM64L-G09RevD.01 20-Sep-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 140.0951 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,3,7,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1/rA:19OO1CCC3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s5;s6;s8;s9s10;s3;s4;s4;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20545.inp" -scrdir="/scratch/" chk=000176448.chk nprocshared=4 mem=3800MB #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 000176448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 3 19 7 4 5 12 7 13 14 6 8 7 9 10 15 11 16 11 17 18 1.4204 0.9725 1.2175 1.5416 1.4983 1.0948 1.5118 1.0936 1.0951 1.39 1.3859 1.4545 1.3824 1.3989 1.085 1.3947 1.0839 1.4055 1.0868 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 5 3 3 3 7 7 13 3 3 6 5 5 7 2 2 4 5 5 10 6 6 11 8 8 11 9 9 10 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 4 5 12 5 12 12 7 13 14 13 14 14 6 8 8 7 9 9 4 6 6 10 15 15 11 16 16 11 17 17 10 18 18 107.4266 109.3376 110.2271 109.5457 103.9806 111.6858 111.9363 104.9573 112.7211 110.5953 110.1703 107.8463 110.3191 112.6715 127.6318 119.6771 108.1825 123.0701 128.7453 126.2984 124.2517 109.4287 118.5961 121.0671 120.3362 117.297 121.8791 120.8236 120.7773 119.6852 119.5373 120.5822 119.8304 119.5874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 19 19 19 1 1 1 5 5 5 12 12 12 1 1 4 4 12 12 3 3 13 13 14 14 3 3 8 8 3 3 6 6 5 5 9 9 5 5 7 7 5 5 15 15 6 6 16 16 8 8 17 17 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 5 12 7 13 14 7 13 14 7 13 14 6 8 6 8 6 8 2 6 2 6 2 6 7 9 7 9 10 15 10 15 2 4 2 4 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 63.5133 177.2274 -59.18 109.1062 -10.8143 -134.837 -8.6021 -128.5227 107.4546 -129.4864 110.593 -13.4297 -110.2729 68.0934 6.8183 -174.8155 127.5344 -54.0993 -173.6295 7.9914 -52.0255 129.5955 68.4324 -109.9467 -1.9513 178.5331 179.5379 0.0222 -178.4184 1.3132 -0.1536 179.578 177.5898 -3.9907 -2.9306 175.4889 0.0781 179.8761 -179.3319 0.4661 0.1863 -179.997 -179.5474 0.2694 -0.0449 179.9309 -179.8452 0.1307 -0.0869 179.9372 -179.904 0.1201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3281 LenP2D= 12024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.89D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00330 0.01254 0.01526 0.01947 0.02052 0.02088 0.02099 0.02191 0.02221 0.02247 0.02780 0.04220 0.05184 0.05540 0.05780 0.07194 0.08247 0.09868 0.13659 0.15511 0.15997 0.16001 0.16088 0.16949 0.21786 0.22009 0.22711 0.24339 0.24651 0.24831 0.26404 0.30614 0.31563 0.34133 0.34322 0.34506 0.35180 0.35213 0.35414 0.35485 0.36743 0.40709 0.40970 0.42881 0.45210 0.46478 0.48382 0.49258 0.53629 0.98021 RFO step: Lambda=-2.43450587D-07. 1 2 3 0.00107634 0.00000412 0.00000000 0.00000442 0.00000161 0.00000161 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.78072 1.87220 2.37844 2.94109 2.87666 2.10189 2.92247 2.09244 2.08486 2.67605 2.66003 2.81419 2.67101 2.67553 2.06783 2.66621 2.06918 2.68747 2.07114 2.07014 1.90343 2.00585 1.89920 1.91041 1.81659 1.91727 1.91114 1.84679 1.90048 2.00656 1.88110 1.93805 1.88705 1.94158 2.23870 2.10269 1.91711 2.12095 2.24488 2.19684 2.22104 1.86524 2.06462 2.10483 2.11360 2.06152 2.09520 2.12642 2.11465 2.08686 2.08167 2.10168 2.09599 2.08548 1.26925 -2.98550 -0.89756 2.32883 0.31095 -1.80894 0.25364 -1.76424 2.39906 -1.79118 2.47413 0.35424 -2.35025 0.81382 -0.20363 2.96045 1.84544 -1.27367 2.93001 -0.22355 -1.32213 1.80750 0.74170 -2.41186 0.06654 -3.09681 -3.09553 0.02430 3.10286 -0.05611 -0.01442 3.10980 -3.05146 0.10232 0.11388 -3.01553 -0.01465 3.13750 3.10074 -0.03029 -0.00410 3.13716 -3.12823 0.01303 -0.00401 -3.13766 3.12682 -0.00683 0.01348 -3.13601 -3.12778 0.00592 0.00027 -0.00005 -0.00021 0.00000 -0.00008 -0.00002 0.00005 0.00000 -0.00004 0.00006 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00013 -0.00009 0.00016 -0.00016 0.00006 0.00004 0.00004 -0.00008 0.00011 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00009 0.00010 0.00003 0.00005 -0.00006 -0.00024 -0.00009 -0.00002 0.00010 -0.00037 0.00007 0.00027 -0.00012 0.00004 0.00008 0.00010 -0.00008 -0.00002 -0.00001 0.00008 -0.00007 -0.00003 -0.00002 0.00006 0.00001 0.00007 -0.00009 -0.00003 0.00007 -0.00004 0.00005 0.00003 -0.00009 -0.00503 -0.00484 -0.00505 0.00059 0.00107 0.00067 0.00038 0.00086 0.00046 0.00065 0.00113 0.00074 -0.00062 -0.00047 -0.00043 -0.00028 -0.00058 -0.00043 0.00002 -0.00018 -0.00022 -0.00043 -0.00008 -0.00029 0.00032 0.00018 0.00018 0.00004 -0.00015 0.00005 0.00001 0.00022 -0.00027 -0.00006 -0.00012 0.00009 -0.00007 -0.00013 -0.00024 -0.00030 -0.00004 -0.00001 -0.00024 -0.00021 0.00005 0.00002 0.00011 0.00007 0.00001 0.00004 -0.00002 0.00001 0.00083 0.00011 -0.00005 -0.00036 -0.00002 -0.00006 0.00026 0.00000 -0.00001 -0.00001 -0.00003 -0.00012 0.00005 -0.00002 -0.00001 -0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00016 -0.00009 -0.00004 -0.00039 0.00006 0.00025 0.00026 0.00000 0.00007 0.00007 -0.00012 -0.00006 0.00003 0.00007 0.00000 -0.00006 -0.00007 0.00006 0.00001 -0.00007 0.00005 0.00002 0.00002 -0.00007 0.00004 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00006 -0.00003 0.00004 -0.00001 -0.00234 -0.00235 -0.00228 -0.00031 -0.00020 -0.00034 -0.00025 -0.00014 -0.00028 -0.00070 -0.00059 -0.00073 0.00030 0.00020 0.00020 0.00010 0.00064 0.00054 0.00016 0.00019 0.00018 0.00021 0.00010 0.00014 -0.00011 -0.00014 -0.00002 -0.00005 0.00018 0.00002 0.00007 -0.00009 -0.00004 -0.00007 0.00000 -0.00003 0.00003 -0.00001 -0.00002 -0.00006 -0.00006 -0.00012 0.00010 0.00004 -0.00002 0.00000 0.00002 0.00004 0.00003 0.00002 0.00009 0.00007 0.00049 -0.00003 -0.00014 -0.00019 -0.00017 0.00001 0.00030 0.00004 -0.00009 0.00011 -0.00002 -0.00013 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00019 0.00000 0.00006 -0.00036 0.00012 0.00019 0.00003 -0.00007 0.00004 0.00016 -0.00049 0.00001 0.00030 -0.00005 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00008 0.00013 -0.00005 -0.00001 -0.00009 0.00010 -0.00001 0.00010 -0.00009 0.00000 0.00010 -0.00010 0.00002 0.00008 -0.00010 -0.00737 -0.00719 -0.00733 0.00028 0.00086 0.00033 0.00013 0.00071 0.00019 -0.00005 0.00054 0.00001 -0.00032 -0.00027 -0.00023 -0.00018 0.00006 0.00011 0.00018 0.00000 -0.00004 -0.00022 0.00002 -0.00015 0.00021 0.00003 0.00016 -0.00001 0.00003 0.00007 0.00009 0.00013 -0.00031 -0.00013 -0.00012 0.00006 -0.00005 -0.00014 -0.00026 -0.00035 -0.00010 -0.00013 -0.00014 -0.00017 0.00003 0.00002 0.00013 0.00012 0.00004 0.00006 0.00007 0.00009 2.78121 1.87218 2.37830 2.94089 2.87649 2.10190 2.92277 2.09248 2.08477 2.67616 2.66001 2.81406 2.67101 2.67553 2.06782 2.66620 2.06917 2.68748 2.07112 2.07015 1.90324 2.00585 1.89926 1.91006 1.81670 1.91745 1.91117 1.84672 1.90052 2.00673 1.88061 1.93805 1.88734 1.94153 2.23873 2.10271 1.91713 2.12093 2.24488 2.19676 2.22117 1.86519 2.06461 2.10474 2.11370 2.06151 2.09530 2.12632 2.11466 2.08696 2.08157 2.10171 2.09607 2.08538 1.26188 -2.99269 -0.90489 2.32910 0.31181 -1.80861 0.25377 -1.76352 2.39924 -1.79123 2.47467 0.35425 -2.35057 0.81355 -0.20385 2.96027 1.84550 -1.27356 2.93019 -0.22355 -1.32217 1.80728 0.74172 -2.41201 0.06675 -3.09678 -3.09537 0.02428 3.10289 -0.05604 -0.01433 3.10993 -3.05177 0.10219 0.11376 -3.01547 -0.01469 3.13736 3.10048 -0.03065 -0.00420 3.13702 -3.12837 0.01286 -0.00398 -3.13764 3.12695 -0.00671 0.01352 -3.13595 -3.12770 0.00601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000038 0.006255 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.705440e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 3 19 7 4 5 12 7 13 14 6 8 7 9 10 15 11 16 11 17 18 1.4715 0.9907 1.2586 1.5564 1.5223 1.1123 1.5465 1.1073 1.1033 1.4161 1.4076 1.4892 1.4134 1.4158 1.0942 1.4109 1.095 1.4221 1.096 1.0955 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 3 1 1 1 4 4 5 3 3 3 7 7 13 3 3 6 5 5 7 2 2 4 5 5 10 6 6 11 8 8 11 9 9 10 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 4 5 12 5 12 12 7 13 14 13 14 14 6 8 8 7 9 9 4 6 6 10 15 15 11 16 16 11 17 17 10 18 18 109.0587 114.9268 108.816 109.4585 104.0829 109.8512 109.5002 105.8133 108.8896 114.9675 107.7792 111.042 108.1198 111.2445 128.2678 120.4754 109.8422 121.5216 128.6223 125.8697 127.2562 106.8702 118.2941 120.5981 121.1002 118.1162 120.0462 121.8348 121.1608 119.5685 119.2707 120.4177 120.0916 119.4892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 19 19 19 1 1 1 5 5 5 12 12 12 1 1 4 4 12 12 3 3 13 13 14 14 3 3 8 8 3 3 6 6 5 5 9 9 5 5 7 7 5 5 15 15 6 6 16 16 8 8 17 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 5 12 7 13 14 7 13 14 7 13 14 6 8 6 8 6 8 2 6 2 6 2 6 7 9 7 9 10 15 10 15 2 4 2 4 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 72.7226 -171.0567 -51.4262 133.4319 17.816 -103.6447 14.5325 -101.0833 137.4559 -102.6269 141.7573 20.2965 -134.6596 46.6286 -11.667 169.6212 105.7358 -72.976 167.877 -12.8087 -75.7525 103.5619 42.4962 -138.1895 3.8126 -177.4344 -177.3609 1.3921 177.7807 -3.2149 -0.8262 178.1783 -174.8356 5.8625 6.525 -172.7769 -0.8392 179.7657 177.6594 -1.7357 -0.2349 179.7458 -179.2341 0.7465 -0.23 -179.7749 179.1537 -0.3912 0.7722 -179.6801 -179.2085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,11,8,9,4,5,6,3,7,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1/rA:19OO1CCC3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s5;s6;s8;s9s10;s3;s4;s4;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.392840 0.000000 1.420448 3.606233 0.000000 2.417506 2.438676 1.541581 0.000000 2.394636 3.469102 1.498312 2.395301 0.000000 3.314009 2.364531 2.404671 2.421559 1.389974 0.000000 3.313859 1.217478 2.421809 1.511829 2.304168 1.454462 0.000000 3.151253 4.714968 2.588723 3.754285 1.385911 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13230 0.85949 0.94514 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2.8258 1.8364 3.4431 -51.3669 -67.1990 -65.8075 -9.6882 -2.3710 3.0181 10.0909 -5.7412 -4.3497 -9.6882 -2.3710 3.0181 5.4077 15.4172 1.3469 16.6825 24.2702 -3.4456 -6.4278 -5.2740 6.1937 2.9652 -1009.8226 -761.4793 -119.5602 -54.6088 11.0298 -55.1631 7.3113 -0.2544 -2.0293 -286.8635 -218.8341 -149.0628 -6.9583 -1.3453 6.1954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,8,9,4,5,6,3,7,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1/rA:19OO1CCC3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s5;s6;s8;s9s10;s3;s4;s4;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.858931 0.000000 1.471493 3.688204 0.000000 2.553030 2.501364 1.556356 0.000000 2.434647 3.591467 1.522261 2.427444 0.000000 3.544928 2.463981 2.425870 2.438467 1.416105 0.000000 3.670736 1.258615 2.475017 1.546507 2.377962 1.489203 0.000000 3.045724 4.863585 2.636833 3.804005 1.407626 2.451262 3.711458 0.000000 4.775832 3.137351 3.769133 3.821803 2.469027 1.413439 2.615955 2.869145 0.000000 4.393417 5.223254 3.884573 4.791952 2.423899 2.797107 4.270635 1.415828 2.458642 0.000000 5.105329 4.525228 4.327081 4.803934 2.819011 2.422402 3.852636 2.472010 1.410896 1.422149 0.000000 2.119645 4.201682 1.112273 2.198882 2.164446 3.063337 3.088282 3.047839 4.332697 4.302867 4.820577 0.000000 2.577320 2.915131 2.182686 1.107272 3.015732 3.035604 2.159513 4.290142 4.328123 5.266403 5.288079 3.028096 0.000000 3.223664 2.781156 2.255878 1.103260 3.328696 3.304306 2.198658 4.686520 4.648707 5.702079 5.690405 2.427109 1.789717 0.000000 2.900540 5.766478 2.919025 4.328968 2.178727 3.445592 4.554946 1.094250 3.963278 2.191451 3.467116 3.169370 4.749891 5.142133 0.000000 5.670883 2.960353 4.602434 4.337892 3.456153 2.178666 2.899428 3.963883 1.094965 3.462202 2.195299 5.157904 4.794181 5.059635 5.057954 0.000000 5.126726 6.312112 4.799166 5.825923 3.419456 3.892999 5.365398 2.176520 3.444147 1.095998 2.178968 5.144195 6.267736 6.731333 2.521966 4.362184 0.000000 6.176731 5.279838 5.421864 5.841748 3.914304 3.422409 4.776029 3.456204 2.177285 2.180912 1.095473 5.893048 6.299151 6.711809 4.362740 2.537781 2.497286 0.000000 0.990727 5.316790 2.024577 2.844458 3.293111 4.333264 4.209758 3.956803 5.638035 5.334676 6.042484 2.332719 2.808323 3.211337 3.715529 6.487500 6.051476 7.123866 0.000000 1.5216518 1.1611583 0.6766576 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3266 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -497.352604568866 -497.419064214490 -0.066459645624 -497.490374039308 -0.071309824818 -497.055980777099 0.434393262208 -497.506413829565 -0.450433052466 -497.549239240630 -0.042825411065 -497.549941974648 -0.000702734018 -497.550049497041 -0.000107522394 -497.550051500943 -0.000002003902 -497.550014872569 0.000036628374 -497.550014932340 -0.000000059771 -497.550015016347 -0.000000084008 -497.550015092229 -0.000000075882 -497.550015098825 -0.000000006596 -497.550015099350 -0.000000000525 -497.550015099351 -0.000000000001 -497.550015099374 -0.000000000023 -497.550015099 17 4.960368242466e+02 -2.319977980335e+03 7.472712212836e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 498073600 MDV= 465993872 LenX= 465993872 LenY= 465977555 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77442785e-01 1.11175831e+00 7.22508639e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012457996 0.020262998 -0.028438784 -0.025639832 -0.062278662 -0.010094731 -0.009039536 -0.014254749 0.012784576 0.001876625 0.003377593 0.010445934 0.005338004 0.012680992 -0.000103908 -0.010424545 0.006575547 0.002476766 0.007733594 0.022259021 0.004179525 0.005275299 0.013448678 0.002190296 0.011339369 -0.010931028 -0.002541293 0.008259917 0.002898257 -0.000240977 0.010832406 -0.004194304 -0.001438805 0.000700507 0.004171906 0.010612921 -0.005706710 0.000395695 -0.001496299 -0.006881035 -0.003026489 0.004816778 0.000243156 0.007135211 0.000553719 -0.003019499 -0.007045650 -0.000941930 0.005536968 0.002625746 0.000053825 0.005586649 -0.002690462 -0.000624501 -0.014469334 0.008589701 -0.002193112 0.062278662 0.012500648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.564129180610 -497.564164076784 -0.000034896174 -497.564163703763 0.000000373021 -497.564164726873 -0.000001023110 -497.564164761894 -0.000000035021 -497.564164802839 -0.000000040945 -497.564164803926 -0.000000001087 -497.564164804100 -0.000000000174 -497.564164804125 -0.000000000025 -497.564164804117 0.000000000008 -497.564164804 10 4.951573169366e+02 -2.294350057477e+03 7.350164396814e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 498073600 MDV= 465993872 LenX= 465993872 LenY= 465977555 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= 8001 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 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 -18.773810 -18.756733 -9.991698 -9.974397 -9.929594 -9.926298 -9.923570 -9.922688 -9.922145 -9.920698 -9.911486 -0.950922 -0.941316 -0.805929 -0.747224 -0.696256 -0.667426 -0.615559 -0.572186 -0.537120 -0.506927 -0.477722 -0.446800 -0.433058 -0.421468 -0.400627 -0.392185 -0.380398 -0.360863 -0.353996 -0.345619 -0.332286 -0.316843 -0.310729 -0.289191 -0.246516 -0.241780 -0.233195 -0.201490 -0.096586 -0.056389 -0.008766 0.029849 0.084584 0.088709 0.102560 0.108094 0.122588 0.130712 0.138061 0.142475 0.152003 0.168934 0.188492 0.204576 0.207678 0.220310 0.239290 0.257004 0.264412 0.270383 0.288286 0.302417 0.307867 0.312183 0.327079 0.337094 0.344728 0.349990 0.363481 0.370093 0.374787 0.392004 0.401185 0.419283 0.429658 0.432129 0.451195 0.461839 0.471697 0.497242 0.516989 0.532064 0.546491 0.568914 0.608255 0.615559 0.647367 0.662080 0.684090 0.705547 0.728559 0.766749 0.816066 0.824363 0.852778 0.871283 0.902007 0.922417 0.934136 0.968009 0.986822 1.002509 1.048480 1.093263 1.097747 1.117333 1.163104 1.178398 1.225618 1.274886 1.399002 1.449000 1.674520 1.690976 22.269144 22.490037 22.562063 22.564219 22.566212 22.652634 22.674176 22.682948 22.778194 41.487393 41.548206 29.118606 29.117008 15.955761 15.959857 15.952636 15.956289 15.954538 15.956173 15.951908 15.954708 15.954786 2.631866 2.537302 1.548298 1.526018 1.655048 1.597345 1.732257 1.468606 1.520860 1.396675 1.401182 1.496490 1.276189 1.452942 1.339219 1.302132 1.410752 2.109025 1.448586 1.074971 1.602612 1.553854 1.587357 1.925897 1.685145 1.323356 1.813000 2.329402 1.737250 1.436364 1.741254 1.472204 1.648459 1.469449 1.359903 1.346764 1.220058 1.193674 1.621004 1.309776 1.657086 1.608120 1.134982 1.736167 1.069770 1.252025 1.616901 1.380260 1.324726 1.562169 1.409570 1.905824 1.647032 1.533657 1.575697 2.393055 1.365744 1.751130 1.797999 1.871950 1.749410 1.899905 1.851710 1.848575 1.719899 2.002113 2.147519 1.857333 2.167284 2.231879 2.009111 1.821938 2.311716 2.149845 3.147580 2.287208 2.072934 2.375564 2.392665 2.556072 2.576966 2.689398 2.632304 2.568425 2.833652 3.123659 2.921714 2.868985 2.940122 2.892530 3.035815 3.038044 2.744756 2.713527 2.693312 2.661619 2.776826 2.591771 2.990403 2.674514 3.161144 2.928151 4.837731 4.948040 57.413170 57.412416 57.411572 57.405316 57.403619 57.383852 57.390108 57.397231 57.386462 105.850338 105.843358 4.951573169366D+02 PT981.200S 2017-09-20T20:55:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C H H H H H H H H -0.418355 -0.169005 -0.261717 -0.551250 0.398511 0.121663 -0.021596 -0.384177 -0.372144 -0.221893 -0.219231 0.227199 0.253877 0.252869 0.260031 0.281852 0.237162 0.240599 0.345605 0.00000 -9.92630 -9.92357 -9.92269 -9.92214 -9.92070 -9.91149 -0.95092 -0.94132 -0.80593 -0.74722 -0.69626 -0.66743 -0.61556 -0.57219 -0.53712 -0.50693 -0.47772 -0.44680 -0.43306 -0.42147 -0.40063 -0.39219 -0.38040 -0.36086 -0.35400 -0.34562 -0.33229 -0.31684 -0.31073 -0.28919 -0.24652 -0.24178 -0.23320 -0.20149 -0.09659 -0.05639 -0.00877 0.02985 0.08458 0.08871 0.10256 0.10809 0.12259 0.13071 0.13806 0.14247 0.15200 0.16893 0.18849 0.20458 0.20768 0.22031 0.23929 0.25700 0.26441 0.27038 0.28829 0.30242 0.30787 0.31218 0.32708 0.33709 0.34473 0.34999 0.36348 0.37009 0.37479 0.39200 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13238 0.85944 0.94771 0.91571 1.12739 1.10491 1.19807 0.36090 0.35230 0.44695 1.13254 0.85913 0.97880 0.85718 1.31700 1.08431 0.96329 0.41732 0.23307 0.34873 1.17442 0.81406 0.73842 0.59787 0.88764 0.79890 0.86578 0.13068 0.08633 0.13155 1.17426 0.81414 0.72534 0.64805 0.90183 0.85215 0.93322 0.16308 0.08194 0.25173 1.17440 0.81379 0.76057 0.41780 0.91212 0.92280 0.75008 -0.09950 -0.21026 0.20456 1.17435 0.81380 0.75375 0.46370 0.91306 0.91888 0.78473 -0.02613 -0.17401 0.23736 1.17466 0.81376 0.79222 0.35906 0.91562 0.87215 0.66616 0.16460 0.08024 0.17359 1.17438 0.81405 0.75393 0.54874 0.90706 0.95369 0.75582 0.02731 0.21521 0.22377 1.17440 0.81402 0.75660 0.55040 0.91045 0.95777 0.73639 0.05403 0.18966 0.21633 1.17445 0.81414 0.76032 0.52267 0.93451 0.91850 0.73660 0.11296 -0.00249 0.23771 1.17442 0.81417 0.75689 0.52751 0.93377 0.91396 0.75329 0.10746 -0.00442 0.24266 0.51329 0.26055 0.50101 0.23270 0.50863 0.24730 0.51297 0.22131 0.51158 0.21458 0.51512 0.25293 0.51495 0.24944 0.48918 0.16492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C H H H H H H H H -0.445763 -0.191389 -0.225630 -0.545742 0.353640 0.140494 -0.012060 -0.373971 -0.360054 -0.209362 -0.219713 0.226165 0.266291 0.244068 0.265724 0.273839 0.231947 0.235612 0.345903 0.00000 2.94193405e-01 1.20386214e+00 4.16606149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7478 3.0599 1.0589 3.3232 -51.8973 -68.0391 -65.7478 -10.3807 -2.3164 4.6069 9.9975 -6.1444 -3.8531 -10.3807 -2.3164 4.6069 8.8516 25.4795 -8.3759 16.0345 26.2399 -6.2525 -6.9508 -3.3252 -0.4646 -4.6071 -1040.0573 -843.6212 -103.2135 -58.1239 16.8319 -84.4698 37.5932 28.8691 18.5462 -298.9026 -222.3837 -163.6902 10.9209 7.3925 5.7718 0 -497.5641648 4.423E-9 8.777E-5 7.4328692,-4.5681769,-2.8646923,-7.7178164,-1.7222231,3.4251305 C01 [X(C9H8O2)] 0.2941934 1.2038621 0.4166061 @ -0.000088738 0.000271786 -0.000099267 0.000056614 0.000206415 -0.000024853 0.000149964 -0.000309569 0.000159449 -0.000161117 0.000097460 0.000062459 -0.000082433 0.000080270 0.000019444 0.000004164 -0.000046887 -0.000021253 -0.000013633 -0.000274625 0.000005187 0.000012935 -0.000007348 0.000003630 -0.000078499 -0.000003450 -0.000008684 0.000014319 0.000033313 0.000005496 0.000003485 -0.000017799 -0.000000886 0.000029122 0.000042914 -0.000027070 0.000067118 -0.000000249 -0.000027431 0.000044086 -0.000019824 -0.000018601 -0.000005948 -0.000002547 0.000016596 0.000027638 0.000010778 -0.000001680 0.000000125 -0.000016858 -0.000000762 0.000006414 0.000013034 -0.000004707 0.000014383 -0.000056816 -0.000037068 140.0951 AuxInfo=1/0/N:10,11,8,9,4,5,6,3,7,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1/rA:19OO1CCC3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s5;s6;s8;s9s10;s3;s4;s4;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000176448 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,3,7,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1/rA:19OO1CCC3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s5;s6;s8;s9s10;s3;s4;s4;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11292.inp" -scrdir="/scratch/" chk=000176448-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 12 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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| 0.000334 0.000091 0.007712 0.001954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.283324e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 566.6121361208 126 296 126 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,8,9,4,5,6,3,7,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1/rA:19OO1CCC3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s5;s6;s8;s9s10;s3;s4;s4;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.858931 0.000000 1.471493 3.688204 0.000000 2.553031 2.501364 1.556356 0.000000 2.434646 3.591467 1.522260 2.427444 0.000000 3.544928 2.463981 2.425870 2.438467 1.416105 0.000000 3.670735 1.258615 2.475017 1.546506 2.377962 1.489203 0.000000 3.045724 4.863585 2.636833 3.804005 1.407626 2.451262 3.711458 0.000000 4.775832 3.137350 3.769133 3.821803 2.469027 1.413439 2.615956 2.869145 0.000000 4.393416 5.223254 3.884573 4.791952 2.423900 2.797107 4.270635 1.415828 2.458642 0.000000 5.105329 4.525228 4.327081 4.803935 2.819012 2.422403 3.852637 2.472010 1.410897 1.422149 0.000000 2.119645 4.201682 1.112274 2.198882 2.164445 3.063337 3.088282 3.047840 4.332697 4.302867 4.820578 0.000000 2.577320 2.915132 2.182685 1.107271 3.015732 3.035604 2.159513 4.290142 4.328123 5.266403 5.288079 3.028096 0.000000 3.223664 2.781157 2.255878 1.103261 3.328695 3.304306 2.198658 4.686520 4.648707 5.702078 5.690405 2.427108 1.789717 0.000000 2.900540 5.766478 2.919025 4.328968 2.178727 3.445592 4.554946 1.094250 3.963278 2.191451 3.467116 3.169370 4.749891 5.142133 0.000000 5.670883 2.960352 4.602433 4.337892 3.456153 2.178666 2.899429 3.963882 1.094965 3.462202 2.195300 5.157904 4.794182 5.059635 5.057954 0.000000 5.126726 6.312112 4.799167 5.825924 3.419457 3.893000 5.365399 2.176520 3.444148 1.095998 2.178968 5.144195 6.267737 6.731333 2.521966 4.362185 0.000000 6.176732 5.279838 5.421864 5.841748 3.914305 3.422410 4.776029 3.456204 2.177285 2.180912 1.095473 5.893048 6.299152 6.711809 4.362740 2.537781 2.497287 0.000000 0.990727 5.316790 2.024577 2.844458 3.293110 4.333264 4.209758 3.956803 5.638035 5.334676 6.042484 2.332718 2.808323 3.211337 3.715529 6.487500 6.051477 7.123866 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:10,11,8,9,4,5,6,3,7,1,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,11.1/rA:19OO1CCC3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s3;s3;s5;s2s4s6;s5;s6;s8;s9s10;s3;s4;s4;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.5216518 1.1611583 0.6766576 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= 3403 NPrTT= 17646 LenC2= 3266 LenP2D= 11929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -497.374954100423 -497.434655063150 -0.059700962728 -497.491425136706 -0.056770073555 -497.125197083807 0.366228052898 -497.533891773392 -0.408694689585 -497.561857192781 -0.027965419389 -497.564006739043 -0.002149546262 -497.564150463718 -0.000143724675 -497.564153270036 -0.000002806319 -497.564155669015 -0.000002398979 -497.564168045202 -0.000012376187 -497.564168127668 -0.000000082466 -497.564168135283 -0.000000007615 -497.564168194927 -0.000000059644 -497.564168204291 -0.000000009364 -497.564168204472 -0.000000000181 -497.564168204483 -0.000000000011 -497.564168204490 -0.000000000007 -497.564168204 18 4.951572733890e+02 -2.294349967200e+03 7.350163894854e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33071110. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.66D-15 1.67D-09 XBig12= 2.62D+02 1.13D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 7.63D+01 1.47D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 3.67D-01 7.67D-02. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 1.32D-04 1.18D-03. 42 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 2.04D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 2.84D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 8.17D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.792 4.398 114.808 3.322 -3.224 49.530 238.106 23.979 253.618 8.564 -8.433 78.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.700S 2017-09-20T20:58:18.000+02:00 -18.77381 -18.75673 -9.99169 -9.97440 -9.92960 -9.92630 -9.92357 -9.92269 -9.92215 -9.92070 -9.91148 -0.95092 -0.94132 -0.80593 -0.74722 -0.69626 -0.66743 -0.61556 -0.57219 -0.53712 -0.50693 -0.47772 -0.44680 -0.43306 -0.42147 -0.40063 -0.39218 -0.38040 -0.36086 -0.35400 -0.34562 -0.33229 -0.31685 -0.31073 -0.28919 -0.24652 -0.24178 -0.23319 -0.20149 -0.09658 -0.05639 -0.00877 0.02985 0.08458 0.08871 0.10255 0.10809 0.12259 0.13071 0.13806 0.14247 0.15200 0.16893 0.18850 0.20457 0.20768 0.22031 0.23928 0.25699 0.26440 0.27035 0.28828 0.30240 0.30787 0.31219 0.32708 0.33707 0.34473 0.34999 0.36347 0.37009 0.37479 0.39199 0.40115 0.41927 0.42962 0.43208 0.45119 0.46182 0.47169 0.49724 0.51700 0.53205 0.54650 0.56890 0.60824 0.61555 0.64737 0.66208 0.68410 0.70553 0.72859 0.76675 0.81605 0.82437 0.85280 0.87130 0.90200 0.92242 0.93414 0.96800 0.98681 1.00248 1.04847 1.09327 1.09773 1.11732 1.16311 1.17842 1.22562 1.27489 1.39900 1.44899 1.67451 1.69096 22.26914 22.49003 22.56206 22.56422 22.56621 22.65263 22.67417 22.68294 22.77819 41.48739 41.54821 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C H H H H H H H H -0.445775 -0.191396 -0.225575 -0.545731 0.353571 0.140524 -0.012084 -0.373924 -0.360038 -0.209354 -0.219705 0.226168 0.266282 0.244063 0.265694 0.273837 0.231934 0.235608 0.345901 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.099874 -0.191396 0.000593 -0.035386 0.353571 0.140524 -0.012084 -0.108230 -0.086202 0.022580 0.015902 0.00000 -1.59428542e-01 -1.20015621e+00 4.93492950e-01 1.29792018e+02 4.39755454e+00 1.14808209e+02 3.32220942e+00 -3.22392925e+00 4.95303871e+01 -8.0580 -2.2607 -0.0007 -0.0004 0.0002 6.4198 78.5711 120.9100 161.2178 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 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 78.5650 120.9064 161.2166 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