Gaussian 09 GINC-KIMIK2157 CBGUSER 000006962 EM64L-G09RevD.01 14-Apr-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 240.14639999999991 0 1 AuxInfo=1/0/N:13,14,11,9,12,10,16,15,6,8,5,7,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1,15.1/rA:22SOO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s1;;s9s10;s10;s9;s12s13;s5s7s10;s6s8s12;s11;s13;s14;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32370.inp" -scrdir="/scratch/" chk=000006962.chk nprocshared=12 mem=21GB #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 000006962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 6 6 7 8 9 9 10 10 10 11 12 12 13 13 14 2 3 4 9 20 15 21 16 22 15 16 11 13 11 12 15 17 14 16 14 18 19 1.6349 1.4557 1.4547 1.7459 0.986 1.3603 0.981 1.3602 0.9811 1.2336 1.2338 1.395 1.3949 1.3949 1.395 1.4573 1.0873 1.3948 1.4572 1.3948 1.0864 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 15 16 1 1 11 11 11 12 9 9 10 10 10 14 9 9 14 12 12 13 5 5 7 6 6 8 1 1 1 1 1 1 2 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 20 21 22 11 13 13 12 15 15 10 17 17 14 16 16 14 18 18 13 19 19 7 10 10 8 12 12 106.9453 108.0794 105.2317 120.6542 107.9947 106.9515 115.3878 111.8407 111.8632 120.0265 119.9802 119.9933 120.0023 118.717 121.2806 119.9953 120.5883 119.415 120.0028 121.3119 118.6853 120.0122 121.3072 118.6799 119.9941 121.8187 118.1832 122.3288 112.356 125.3152 122.3132 112.3749 125.3118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 9 2 2 3 3 4 4 21 21 22 22 1 1 13 13 1 1 11 11 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 14 14 9 9 18 18 1 1 1 1 1 1 1 1 1 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 2 2 2 9 9 9 9 9 9 15 15 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 20 20 20 11 13 11 13 11 13 7 10 8 12 10 17 10 17 14 18 14 18 9 17 9 17 14 16 14 16 5 7 5 7 13 19 13 19 6 8 6 8 12 19 12 19 -52.8772 175.8119 61.8104 -90.02 89.9957 23.9369 -156.0474 155.1935 -24.7907 -0.0572 -179.9912 -0.0449 -179.9829 -179.9894 0.4488 -0.0052 -179.5669 179.9895 -0.3144 0.0052 179.7014 0.0049 179.5718 179.9883 -0.4448 -0.0047 179.9677 -179.9876 -0.0152 89.9415 -89.9902 -90.0753 89.993 0.0047 179.2567 -179.9684 -0.7164 149.9642 -29.9715 -30.0631 150.0012 -0.005 -179.2839 -179.7091 1.012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 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 22 22 22 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= 6328 NPrTT= 32738 LenC2= 5624 LenP2D= 18799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.95D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00790 0.00932 0.01528 0.01760 0.01919 0.01968 0.02116 0.02153 0.02162 0.02167 0.02201 0.02220 0.02321 0.03644 0.05180 0.06167 0.10332 0.10764 0.14166 0.14702 0.15489 0.15967 0.15995 0.16126 0.16514 0.17192 0.19782 0.20751 0.22379 0.24110 0.24523 0.24828 0.24920 0.25069 0.25287 0.26054 0.27176 0.27915 0.30424 0.35085 0.35168 0.35246 0.37093 0.39166 0.42404 0.43259 0.46379 0.46472 0.47346 0.47675 0.50231 0.50582 0.51201 0.52579 0.52828 0.63924 0.87304 0.89565 0.90557 RFO step: Lambda=-6.15794567D-07. 1 2 3 0.00144504 0.00000129 0.00000000 0.00000130 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.50897 3.05308 3.05477 3.54996 1.89281 2.63135 1.88048 2.64376 1.88032 2.36052 2.36148 2.64509 2.64912 2.67304 2.69291 2.84060 2.06869 2.67864 2.83250 2.66456 2.06754 2.06468 1.90301 1.90117 1.65007 2.11261 1.92572 1.91469 1.88299 1.91609 1.90699 2.06093 2.05589 2.16635 2.08850 2.02778 2.16643 2.06040 2.12058 2.10219 2.09511 2.10823 2.07422 2.04703 2.10977 2.12604 2.10805 2.07496 2.10012 2.15567 1.94695 2.17682 2.13896 1.94649 2.19654 1.13232 -1.20693 3.11047 -1.56601 1.58244 0.39281 -2.74193 2.76294 -0.37180 -0.13414 3.09654 0.00779 3.09969 -3.13454 0.00108 -0.00027 3.13535 3.10914 -0.00487 -0.02515 -3.13916 0.03535 -3.10033 -3.07414 0.07336 -0.04475 2.98178 3.06205 -0.19461 2.30257 -0.74865 -0.80533 2.42664 0.01883 -3.13445 -3.00992 0.11998 2.73463 -0.45864 -0.52068 2.56924 0.01531 -3.11442 3.12905 -0.00069 -0.00022 0.00009 0.00012 -0.00001 0.00005 0.00005 0.00003 0.00012 0.00004 -0.00010 -0.00010 0.00001 -0.00001 -0.00003 0.00005 0.00009 0.00000 -0.00003 0.00001 -0.00005 -0.00001 0.00001 -0.00011 0.00003 0.00017 0.00008 -0.00002 -0.00013 0.00012 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00006 0.00008 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00004 0.00005 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00048 -0.00006 -0.00002 -0.00006 0.00003 0.00010 0.00013 0.00017 0.00011 -0.00003 -0.00003 -0.00007 0.00002 -0.00010 0.00003 0.00040 -0.00001 -0.00005 -0.00003 -0.00017 -0.00005 0.00001 -0.00082 0.00042 0.00064 0.00036 -0.00007 -0.00047 -0.00109 -0.00001 0.00014 -0.00011 0.00006 0.00005 -0.00004 -0.00022 0.00026 -0.00003 0.00003 0.00000 0.00005 -0.00022 0.00016 -0.00002 -0.00002 0.00002 -0.00002 -0.00017 0.00019 -0.00004 0.00037 -0.00032 -0.00010 0.00013 -0.00005 -0.00015 -0.00031 -0.00016 0.00062 0.00047 -0.00002 -0.00017 0.00000 -0.00015 0.00023 0.00011 -0.00012 -0.00032 -0.00012 0.00038 0.00004 0.00054 0.00004 0.00060 -0.00012 0.00044 0.00016 -0.00034 -0.00007 -0.00057 -0.00028 -0.00037 -0.00004 -0.00013 -0.00061 -0.00074 -0.00084 -0.00098 0.00020 0.00008 0.00031 0.00019 -0.00040 -0.00062 -0.00049 -0.00071 0.00000 0.00012 -0.00057 -0.00045 -0.00140 -0.00004 0.00033 0.00021 0.00006 0.00001 0.00000 0.00016 0.00000 -0.00009 -0.00010 0.00006 -0.00003 0.00006 -0.00003 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00022 0.00023 -0.00004 0.00011 -0.00038 0.00165 -0.00002 -0.00022 0.00005 -0.00018 0.00013 0.00000 0.00009 -0.00009 -0.00013 -0.00010 0.00022 0.00011 -0.00003 -0.00007 -0.00003 -0.00026 0.00030 -0.00007 -0.00003 0.00010 0.00007 -0.00013 0.00009 0.00015 -0.00021 0.00005 0.00176 0.00169 0.00197 0.00194 0.00222 0.00200 0.00228 0.00169 0.00197 0.00031 -0.00007 0.00033 0.00004 0.00027 -0.00013 -0.00003 -0.00043 0.00002 -0.00029 0.00032 0.00001 -0.00032 0.00007 -0.00024 0.00015 0.00039 0.00051 0.00030 0.00043 -0.00082 -0.00120 -0.00074 -0.00112 -0.00010 0.00001 -0.00022 -0.00011 -0.00135 -0.00164 -0.00121 -0.00151 -0.00024 -0.00036 0.00006 -0.00006 -0.00188 -0.00010 0.00031 0.00015 0.00009 0.00011 0.00013 0.00033 0.00011 -0.00011 -0.00013 -0.00001 -0.00001 -0.00005 0.00000 0.00035 -0.00003 -0.00009 -0.00005 -0.00015 -0.00004 0.00002 -0.00088 0.00065 0.00087 0.00032 0.00004 -0.00085 0.00057 -0.00003 -0.00008 -0.00006 -0.00012 0.00018 -0.00004 -0.00013 0.00017 -0.00015 -0.00007 0.00023 0.00016 -0.00025 0.00010 -0.00004 -0.00028 0.00032 -0.00009 -0.00020 0.00029 0.00003 0.00025 -0.00024 0.00005 -0.00007 0.00000 0.00162 0.00139 0.00181 0.00256 0.00269 0.00198 0.00211 0.00169 0.00182 0.00053 0.00004 0.00021 -0.00028 0.00015 0.00026 0.00001 0.00012 0.00006 0.00031 0.00019 0.00045 -0.00017 -0.00027 -0.00031 -0.00042 0.00011 0.00015 0.00026 0.00030 -0.00143 -0.00194 -0.00158 -0.00209 0.00010 0.00009 0.00009 0.00008 -0.00175 -0.00226 -0.00171 -0.00222 -0.00024 -0.00024 -0.00051 -0.00050 3.50710 3.05298 3.05508 3.55010 1.89291 2.63146 1.88061 2.64409 1.88043 2.36041 2.36135 2.64508 2.64911 2.67299 2.69290 2.84095 2.06866 2.67855 2.83245 2.66442 2.06750 2.06471 1.90213 1.90182 1.65095 2.11293 1.92576 1.91384 1.88356 1.91607 1.90692 2.06087 2.05577 2.16652 2.08846 2.02765 2.16660 2.06025 2.12051 2.10242 2.09527 2.10798 2.07432 2.04699 2.10949 2.12636 2.10796 2.07476 2.10040 2.15570 1.94720 2.17658 2.13901 1.94642 2.19654 1.13393 -1.20554 3.11228 -1.56344 1.58513 0.39479 -2.73982 2.76464 -0.36997 -0.13361 3.09658 0.00800 3.09941 -3.13439 0.00133 -0.00026 3.13547 3.10920 -0.00456 -0.02495 -3.13871 0.03519 -3.10060 -3.07446 0.07294 -0.04464 2.98192 3.06231 -0.19431 2.30114 -0.75059 -0.80691 2.42455 0.01893 -3.13436 -3.00984 0.12006 2.73288 -0.46089 -0.52238 2.56702 0.01507 -3.11466 3.12854 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000224 0.000052 0.006531 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.758346e-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 1 1 1 1 2 5 5 6 6 7 8 9 9 10 10 10 11 12 12 13 13 14 2 3 4 9 20 15 21 16 22 15 16 11 13 11 12 15 17 14 16 14 18 19 1.8569 1.6156 1.6165 1.8786 1.0016 1.3924 0.9951 1.399 0.995 1.2491 1.2496 1.3997 1.4019 1.4145 1.425 1.5032 1.0947 1.4175 1.4989 1.41 1.0941 1.0926 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 2 2 2 3 3 4 1 15 16 1 1 11 11 11 12 9 9 10 10 10 14 9 9 14 12 12 13 5 5 7 6 6 8 1 1 1 1 1 1 2 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 20 21 22 11 13 13 12 15 15 10 17 17 14 16 16 14 18 18 13 19 19 7 10 10 8 12 12 109.0345 108.9291 94.5422 121.0436 110.3354 109.7038 107.8873 109.7842 109.2627 118.0825 117.7937 124.1225 119.6621 116.1831 124.127 118.0522 121.5004 120.4465 120.0409 120.7927 118.8443 117.2863 120.8812 121.813 120.7825 118.8862 120.3279 123.5107 111.5521 124.7225 122.5534 111.5258 125.8524 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 3 4 9 2 2 3 3 4 4 21 21 22 22 1 1 13 13 1 1 11 11 12 12 15 15 11 11 15 15 11 11 12 12 10 10 16 16 10 10 14 14 9 9 18 1 1 1 1 1 1 1 1 1 5 5 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 2 2 2 9 9 9 9 9 9 15 15 16 16 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 20 20 20 11 13 11 13 11 13 7 10 8 12 10 17 10 17 14 18 14 18 9 17 9 17 14 16 14 16 5 7 5 7 13 19 13 19 6 8 6 8 12 19 12 64.8771 -69.1518 178.2168 -89.7256 90.667 22.5061 -157.1013 158.3051 -21.3024 -7.6859 177.4184 0.4462 177.5992 -179.5957 0.0617 -0.0152 179.6422 178.1408 -0.2788 -1.4408 -179.8604 2.0256 -177.6356 -176.1355 4.2033 -2.564 170.8431 175.4424 -11.1505 131.9275 -42.8943 -46.1421 139.0361 1.0791 -179.5907 -172.4559 6.8744 156.6827 -26.278 -29.8325 147.2067 0.8773 -178.4434 179.2811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 240.14639999999991 AuxInfo=1/0/N:13,14,11,9,12,10,16,15,6,8,5,7,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1,15.1/rA:22SOO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s1;;s9s10;s10;s9;s12s13;s5s7s10;s6s8s12;s11;s13;s14;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634872 0.000000 1.455695 2.485785 0.000000 1.454714 2.503022 2.528755 0.000000 5.756836 5.996912 5.791448 6.943453 0.000000 6.613718 7.071271 7.434639 7.015808 4.459190 0.000000 5.875717 6.676238 5.659718 6.889271 2.273068 4.823927 0.000000 6.794138 7.496989 7.189341 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 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0.21464 1.17427 0.81380 0.76137 0.42795 0.91431 0.93649 0.79668 -0.03346 -0.14391 0.21092 1.17436 0.81399 0.75618 0.54206 0.94978 0.93850 0.73888 0.02128 0.07535 0.19645 1.17436 0.81394 0.75746 0.54960 0.92457 0.96381 0.73885 0.00615 0.15874 0.21168 1.17450 0.81378 0.80523 0.24520 0.81985 0.85880 0.81506 0.17958 0.17727 0.07094 1.17450 0.81379 0.80577 0.20330 0.93886 0.79571 0.76247 0.15199 0.10752 0.14207 0.51040 0.19045 0.51045 0.19441 0.51215 0.20035 0.46970 0.12827 0.47459 0.12952 0.47416 0.12903 -4.3308 1.5098 4.6234 6.5124 -118.3445 -88.9299 -101.1574 -8.9546 -0.9365 -10.5272 -15.5339 13.8807 1.6532 -8.9546 -0.9365 -10.5272 -224.5672 9.6989 4.4890 -71.1332 18.2870 57.3107 -21.2608 -5.5163 23.3413 4.2987 -4249.8337 -1018.9272 -309.4610 -187.0697 -63.8334 32.3680 -64.4583 23.9827 -15.2408 -746.3368 -716.0310 -245.6730 -64.5268 -31.4315 -20.6755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.14639999999991 AuxInfo=1/0/N:13,14,11,9,12,10,16,15,6,8,5,7,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1,15.1/rA:22SOO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s1;;s9s10;s10;s9;s12s13;s5s7s10;s6s8s12;s11;s13;s14;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.856869 0.000000 1.615622 2.831081 0.000000 1.616512 2.829936 2.813711 0.000000 6.278680 6.373213 6.504932 7.527145 0.000000 6.817341 7.151137 7.763177 7.293184 4.042177 0.000000 5.595895 6.161312 5.291508 6.937071 2.328051 5.455516 0.000000 6.917410 7.515708 7.399710 7.700160 2.845830 2.323855 3.775413 0.000000 1.878556 2.743980 2.872046 2.861779 4.670966 4.981547 4.343671 5.078145 0.000000 4.140193 4.664994 4.552389 5.248107 2.395048 3.692617 2.441097 3.010720 2.412937 0.000000 2.822017 3.483695 3.157002 4.103092 3.528303 4.839698 2.968973 4.378447 1.399719 1.414509 0.000000 4.656616 5.169875 5.427878 5.412386 2.978478 2.396410 3.655125 2.449983 2.778331 1.425026 2.454918 0.000000 2.819590 3.492310 4.106711 3.131567 5.032039 4.178000 5.161553 4.834531 1.401856 2.852671 2.475049 2.458288 0.000000 4.128660 4.675089 5.240373 4.519771 4.310724 2.774986 4.859833 3.630013 2.401191 2.462187 2.835190 1.417474 1.410027 0.000000 5.288870 5.694464 5.351809 6.557825 1.392448 4.335093 1.249135 2.956250 3.762506 1.503181 2.477252 2.587234 4.352136 3.868643 0.000000 6.145547 6.636684 6.859035 6.831209 2.979773 1.399018 4.100862 1.249644 4.269772 2.542503 3.828770 1.498893 3.812722 2.511155 3.045943 0.000000 2.946365 3.559488 2.724026 4.429388 3.809617 5.819804 2.730420 5.084686 2.181476 2.183699 1.094705 3.451378 3.462870 3.929725 2.664784 4.716651 0.000000 2.929933 3.561843 4.413018 2.678777 6.098814 4.841687 6.231757 5.772638 2.176391 3.946501 3.457642 3.459437 1.094094 2.193555 5.445095 4.700067 4.353734 0.000000 4.995468 5.483795 6.211646 5.124053 5.012490 2.416707 5.786338 3.870974 3.401967 3.444648 3.927549 2.167774 2.176633 1.092583 4.749326 2.695414 5.022057 2.538509 0.000000 2.365113 1.001634 3.041191 3.072381 7.285666 8.143967 6.958567 8.500004 3.651730 5.615647 4.376021 6.162251 4.399510 5.637353 6.585589 7.634268 4.306394 4.335478 6.415472 0.000000 7.076587 7.166312 7.141405 8.386026 0.995108 4.809765 2.424807 3.341024 5.548635 3.263752 4.316642 3.918417 5.992203 5.280200 1.966511 3.753432 4.417994 7.067624 5.965532 8.039583 0.000000 7.776486 8.132895 8.668354 8.247837 4.447065 0.995022 5.938465 2.402408 5.928511 4.463429 5.698541 3.260301 5.148095 3.739179 4.880991 1.966163 6.633764 5.796082 3.318552 9.128013 5.069732 0.000000 0.8424922 0.2721488 0.2248396 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= 175 175 175 175 175 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6328 NPrTT= 32738 LenC2= 5574 LenP2D= 18451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.86D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1231.12643055021 -1231.29367249980 -0.167241949586 -1231.38208021656 -0.088407716765 -1230.02142961003 1.360650606533 -1231.67489162452 -1.653462014498 -1231.62375492481 0.051136699713 -1231.72880790091 -0.105052976098 -1231.78535572875 -0.056547827844 -1231.78934193849 -0.003986209735 -1231.78950287911 -0.000160940624 -1231.78954026859 -0.000037389478 -1231.78954226239 -0.000001993795 -1231.78944365027 0.000098612112 -1231.78944290548 0.000000744792 -1231.78944385260 -0.000000947113 -1231.78944386279 -0.000000010195 -1231.78944391362 -0.000000050828 -1231.78944391463 -0.000000001007 -1231.78944391473 -0.000000000106 -1231.78944391475 -0.000000000020 -1231.78944391479 -0.000000000035 -1231.78944391 21 1.229347722334e+03 -5.404481538715e+03 1.691689597242e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135774009. IVT= 119034 IEndB= 119034 NGot= 2818572288 MDV= 2685763060 LenX= 2685763060 LenY= 2685730219 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70388180e+00 5.93994949e-01 1.81900320e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.064963012 0.011851460 0.028778317 0.023327674 0.012266199 0.081938401 0.022455256 -0.156541102 -0.059645060 0.077079204 0.127196088 -0.060410852 0.005343460 0.005031229 0.029422228 0.008010376 0.025464574 0.012513681 -0.003489212 -0.013723648 -0.020608687 -0.022557681 -0.018993868 -0.009374902 -0.050388063 0.009649336 0.006748042 0.011649609 0.004548725 -0.000106875 0.005525308 -0.009619931 0.002011367 0.004459108 0.010804328 0.002545634 0.006205131 0.011802420 -0.000203642 0.010602518 0.008793463 -0.001918661 -0.014317385 -0.010650326 -0.010146154 -0.004080860 -0.003047729 -0.000688820 0.003083009 -0.005060799 -0.001545656 0.006605383 0.001928281 -0.001311231 -0.005340163 0.001868460 0.001373822 0.000230798 -0.005614399 0.003644310 -0.008431300 -0.008873899 -0.001582526 -0.011009159 0.000921139 -0.001432734 0.156541102 0.033635817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.87463228209 -1231.87469468756 -0.000062405473 -1231.87465700297 0.000037684593 -1231.87469727522 -0.000040272246 -1231.87469892231 -0.000001647092 -1231.87469909633 -0.000000174018 -1231.87469919228 -0.000000095955 -1231.87469919598 -0.000000003702 -1231.87469919634 -0.000000000357 -1231.87469919639 -0.000000000048 -1231.87469919637 0.000000000016 -1231.87469920 11 1.227268913126e+03 -5.314315568855e+03 1.648547523114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135774009. IVT= 119034 IEndB= 119034 NGot= 2818572288 MDV= 2685763060 LenX= 2685763060 LenY= 2685730219 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1.07728 1.32040 0.93885 0.37428 0.56453 0.37347 1.13290 0.85883 0.98650 1.01247 1.23562 0.88890 1.12767 0.49390 0.31541 0.43416 1.13289 0.85884 0.98569 1.01218 1.15591 0.94594 1.15185 0.45372 0.34656 0.44857 1.13236 0.85937 0.95464 0.88989 1.09885 1.18470 1.16299 0.31499 0.40720 0.40296 1.13236 0.85938 0.95311 0.89371 1.09820 1.10804 1.24041 0.31864 0.34190 0.48029 1.13256 0.85912 0.97906 0.86560 1.18047 1.08914 1.09741 0.41734 0.25379 0.33974 1.13256 0.85911 0.97879 0.86399 1.17372 1.16458 1.03002 0.31275 0.36300 0.33799 1.17445 0.81385 0.75397 0.58350 0.78278 0.95142 0.83849 -0.05755 -0.04735 0.24715 1.17434 0.81383 0.75714 0.45740 0.91239 0.90384 0.78640 -0.09032 -0.16352 0.20353 1.17437 0.81392 0.75478 0.59196 0.90737 0.97015 0.73914 0.02178 0.19910 0.18961 1.17436 0.81385 0.75785 0.47443 0.89587 0.92287 0.78237 -0.05673 -0.17067 0.21358 1.17439 0.81402 0.75760 0.55160 0.94227 0.93090 0.73930 0.04886 0.06545 0.19953 1.17440 0.81398 0.75761 0.56516 0.91132 0.95866 0.73600 0.00372 0.16351 0.21577 1.17460 0.81384 0.80450 0.25842 0.79532 0.88430 0.76695 0.15189 0.13833 0.10903 1.17461 0.81385 0.80441 0.24683 0.91313 0.78095 0.75146 0.14587 0.10205 0.14250 0.50141 0.18381 0.50486 0.20066 0.50845 0.20141 0.47227 0.13939 0.46969 0.13654 0.46993 0.13601 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 S O O O O O O O C C C C C C C C H H H H H H 0.995496 -0.565151 -0.486366 -0.492154 -0.407960 -0.426030 -0.214228 -0.216532 -0.040722 0.244969 -0.362179 0.192215 -0.223936 -0.300131 0.102805 0.124339 0.314781 0.294479 0.290134 0.388336 0.393773 0.394063 0.00000 -1.10100843e+00 1.12778573e+00 1.22395840e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7985 2.8665 3.1110 5.0722 -95.1156 -96.2415 -104.3665 -5.5664 4.1917 -7.6470 3.4589 2.3331 -5.7919 -5.5664 4.1917 -7.6470 -128.7664 47.8307 -8.2085 -71.7999 5.6753 81.8736 -22.7924 0.7499 19.5666 7.5585 -3745.2578 -1235.2877 -329.5544 -149.3074 225.7591 24.2672 -73.0431 61.2360 -17.6561 -783.3701 -722.0830 -270.1685 -65.7548 -5.3663 13.7662 0 -1231.8746992 7.886E-9 7.99E-5 2.5715985,1.7345746,-4.3061731,-4.1384824,3.1164263,-5.6853648 C01 [X(C8H6O7S1)] -1.1010084 1.1277857 1.2239584 @ -0.000040745 0.000000106 0.000333243 0.000000846 -0.000061983 -0.000308795 -0.000009700 -0.000112458 0.000015409 -0.000008772 0.000125058 -0.000046348 0.000008708 -0.000006963 0.000048018 0.000035064 0.000112731 0.000046028 -0.000038435 0.000104885 0.000017806 0.000076750 0.000100260 -0.000013744 -0.000003118 0.000062633 -0.000057602 0.000033507 0.000068986 -0.000011931 -0.000057317 -0.000065905 0.000013361 0.000065302 0.000073907 -0.000042183 -0.000056413 0.000037187 0.000009926 0.000035158 -0.000026325 -0.000009511 0.000033648 -0.000163210 -0.000017838 -0.000078540 -0.000208015 -0.000040299 0.000026651 0.000013559 0.000004391 0.000019193 -0.000034227 -0.000013623 -0.000018320 0.000001639 -0.000000346 0.000042719 -0.000009394 0.000071889 -0.000030498 -0.000018203 0.000007704 -0.000035688 0.000005733 -0.000005557 240.14639999999991 AuxInfo=1/0/N:13,14,11,9,12,10,16,15,6,8,5,7,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1,15.1/rA:22SOO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s1;;s9s10;s10;s9;s12s13;s5s7s10;s6s8s12;s11;s13;s14;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000006962 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H6O7S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.14639999999991 0 1 AuxInfo=1/0/N:13,14,11,9,12,10,16,15,6,8,5,7,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1,15.1/rA:22SOO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s1;;s9s10;s10;s9;s12s13;s5s7s10;s6s8s12;s11;s13;s14;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21786.inp" -scrdir="/scratch/" chk=000006962-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 000006962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000352 0.000084 0.061697 0.014278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.224620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1206.6244603394 180 420 180 63 63 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 22 22 22 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 0 240.14639999999991 AuxInfo=1/0/N:13,14,11,9,12,10,16,15,6,8,5,7,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1,15.1/rA:22SOO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s1;;s9s10;s10;s9;s12s13;s5s7s10;s6s8s12;s11;s13;s14;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.856869 0.000000 1.615621 2.831080 0.000000 1.616513 2.829935 2.813711 0.000000 6.278680 6.373212 6.504932 7.527145 0.000000 6.817341 7.151137 7.763177 7.293184 4.042177 0.000000 5.595894 6.161312 5.291508 6.937070 2.328051 5.455515 0.000000 6.917410 7.515709 7.399710 7.700160 2.845831 2.323855 3.775413 0.000000 1.878556 2.743980 2.872047 2.861780 4.670966 4.981547 4.343671 5.078146 0.000000 4.140193 4.664995 4.552390 5.248108 2.395047 3.692617 2.441096 3.010720 2.412937 0.000000 2.822016 3.483695 3.157002 4.103092 3.528303 4.839698 2.968973 4.378447 1.399719 1.414510 0.000000 4.656615 5.169874 5.427877 5.412386 2.978478 2.396410 3.655125 2.449983 2.778331 1.425026 2.454918 0.000000 2.819590 3.492310 4.106710 3.131567 5.032038 4.178000 5.161552 4.834531 1.401855 2.852672 2.475048 2.458287 0.000000 4.128660 4.675089 5.240372 4.519770 4.310724 2.774986 4.859833 3.630013 2.401190 2.462187 2.835189 1.417474 1.410026 0.000000 5.288870 5.694464 5.351809 6.557825 1.392448 4.335093 1.249135 2.956251 3.762506 1.503181 2.477252 2.587235 4.352136 3.868644 0.000000 6.145547 6.636684 6.859035 6.831209 2.979774 1.399018 4.100862 1.249644 4.269772 2.542503 3.828770 1.498894 3.812722 2.511155 3.045943 0.000000 2.946365 3.559488 2.724026 4.429388 3.809617 5.819805 2.730420 5.084686 2.181477 2.183699 1.094705 3.451378 3.462870 3.929725 2.664784 4.716652 0.000000 2.929933 3.561842 4.413017 2.678777 6.098814 4.841688 6.231757 5.772639 2.176391 3.946502 3.457642 3.459438 1.094095 2.193555 5.445096 4.700068 4.353735 0.000000 4.995468 5.483795 6.211646 5.124053 5.012490 2.416707 5.786338 3.870974 3.401966 3.444649 3.927549 2.167774 2.176633 1.092584 4.749327 2.695414 5.022057 2.538510 0.000000 2.365113 1.001634 3.041190 3.072380 7.285666 8.143967 6.958566 8.500004 3.651729 5.615647 4.376020 6.162250 4.399510 5.637353 6.585589 7.634268 4.306393 4.335478 6.415472 0.000000 7.076586 7.166313 7.141404 8.386026 0.995108 4.809765 2.424807 3.341024 5.548635 3.263752 4.316642 3.918417 5.992203 5.280200 1.966510 3.753432 4.417995 7.067624 5.965532 8.039583 0.000000 7.776486 8.132896 8.668354 8.247837 4.447065 0.995023 5.938465 2.402408 5.928510 4.463429 5.698541 3.260301 5.148095 3.739180 4.880991 1.966163 6.633764 5.796082 3.318553 9.128013 5.069731 0.000000 C8H6O7S 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 0 240.14639999999991 AuxInfo=1/0/N:13,14,11,9,12,10,16,15,6,8,5,7,2,3,4,1/E:(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,12.1,14.1,15.1/rA:22SOO1O1OOO1O1C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s1;;s9s10;s10;s9;s12s13;s5s7s10;s6s8s12;s11;s13;s14;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8424922 0.2721488 0.2248396 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= 6328 NPrTT= 32738 LenC2= 5574 LenP2D= 18451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.86D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1231.16389241464 -1231.30458292982 -0.140690515179 -1230.95918247202 0.345400457802 -1230.63835035440 0.320832117618 -1230.63838419758 -0.000033843182 -1229.04725202293 1.591132174647 -1230.41548196331 -1.368229940374 -1227.43230965424 2.983172309063 -1231.67298507451 -4.240675420266 -1231.73891528791 -0.065930213404 -1231.80304561020 -0.064130322289 -1231.86392541658 -0.060879806380 -1231.86935088137 -0.005425464787 -1231.87438181196 -0.005030930593 -1231.87462244727 -0.000240635311 -1231.87468548402 -0.000063036747 -1231.87468933384 -0.000003849821 -1231.87469095777 -0.000001623932 -1231.87469108220 -0.000000124427 -1231.87469113616 -0.000000053957 -1231.87469114415 -0.000000007995 -1231.87469114519 -0.000000001042 -1231.87469114523 -0.000000000035 -1231.87469114520 0.000000000031 -1231.87469115 24 1.227268993245e+03 -5.314315717880e+03 1.648547573150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 939524096 MDV= 806715656 LenX= 806715656 LenY= 806682815 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661795. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.07D-14 1.45D-09 XBig12= 4.06D+02 5.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.07D-14 1.45D-09 XBig12= 3.02D+02 3.71D+00. 66 vectors produced by pass 2 Test12= 1.07D-14 1.45D-09 XBig12= 9.28D-01 1.49D-01. 66 vectors produced by pass 3 Test12= 1.07D-14 1.45D-09 XBig12= 1.82D-03 4.70D-03. 62 vectors produced by pass 4 Test12= 1.07D-14 1.45D-09 XBig12= 6.50D-07 7.34D-05. 18 vectors produced by pass 5 Test12= 1.07D-14 1.45D-09 XBig12= 6.44D-11 6.97D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.45D-09 XBig12= 1.84D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.645 1.631 143.165 1.642 -6.314 80.926 328.015 20.977 370.260 17.114 -38.850 190.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1101.100S 2017-04-14T10:00:27.000+02:00 -88.33884 -18.83925 -18.83130 -18.81956 -18.80283 -18.80256 -18.79571 -18.79018 -10.07056 -10.06605 -9.99866 -9.98245 -9.98216 -9.97168 -9.97068 -9.96494 -7.92938 -5.94895 -5.94806 -5.94651 -1.04681 -1.03955 -1.02190 -0.96667 -0.96066 -0.93533 -0.91920 -0.84997 -0.77013 -0.75007 -0.68778 -0.65442 -0.61807 -0.59436 -0.56850 -0.52754 -0.50393 -0.49156 -0.47714 -0.46891 -0.44501 -0.43925 -0.43555 -0.42959 -0.42104 -0.41134 -0.40734 -0.38535 -0.38039 -0.37464 -0.36555 -0.35306 -0.30869 -0.30330 -0.29832 -0.29286 -0.28907 -0.28766 -0.27937 -0.27575 -0.26363 -0.26258 -0.25484 -0.14435 -0.12999 -0.10781 -0.07862 -0.05764 -0.03495 -0.02245 -0.00225 0.01533 0.02533 0.03566 0.05830 0.07759 0.11330 0.11539 0.12910 0.13805 0.15594 0.16947 0.19139 0.19267 0.22383 0.23111 0.24098 0.24977 0.25978 0.26989 0.27851 0.30370 0.31387 0.32906 0.33317 0.34483 0.34689 0.35129 0.35783 0.36607 0.38272 0.38715 0.39682 0.41036 0.42902 0.43762 0.45176 0.45952 0.47813 0.48891 0.51433 0.52708 0.56610 0.57108 0.57638 0.57918 0.58132 0.59000 0.59583 0.60008 0.62728 0.64636 0.66136 0.68924 0.70055 0.70557 0.71843 0.72439 0.74643 0.76979 0.77388 0.77919 0.79241 0.80385 0.81726 0.82940 0.84193 0.85835 0.87349 0.89510 0.91605 0.94893 0.96286 0.98135 0.98433 1.03385 1.05029 1.07370 1.09439 1.14788 1.19650 1.27285 1.30014 1.37024 1.40099 1.53983 1.55810 1.56792 1.64039 1.74435 4.98973 5.02957 5.06280 7.29462 22.20784 22.43574 22.47902 22.52110 22.54307 22.63501 22.66637 22.73697 41.33673 41.39214 41.42411 41.42606 41.42899 41.49808 41.53873 191.52746 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 S O O O O O O O C C C C C C C C H H H H H H 0.995536 -0.565160 -0.486373 -0.492166 -0.407968 -0.426038 -0.214229 -0.216527 -0.040716 0.244948 -0.362173 0.192233 -0.223930 -0.300163 0.102838 0.124337 0.314762 0.294476 0.290142 0.388336 0.393775 0.394062 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O O O O C C C C C C C C 0.995536 -0.176824 -0.486373 -0.492166 -0.014193 -0.031975 -0.214229 -0.216527 -0.040716 0.244948 -0.047412 0.192233 0.070546 -0.010021 0.102838 0.124337 0.00000 1.15891497e+00 -1.12144352e+00 1.17540011e+00 1.88645304e+02 1.63057667e+00 1.43165363e+02 1.64219334e+00 -6.31390322e+00 8.09261788e+01 -8.8317 -0.0022 -0.0022 -0.0007 3.4078 8.1291 27.6748 30.1895 61.5164 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 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 27.3289 30.1203 61.5117 89.2052 97.5009 119.3011 152.5123 167.0338 174.2074 204.3943 210.1436 256.7720 284.5917 315.9334 329.8582 359.5396 365.5162 392.8798 428.3095 468.2456 519.8841 550.2378 566.9134 591.2661 595.8567 604.3583 632.3375 678.2869 713.5315 725.8099 792.8875 801.4009 841.0776 868.5175 937.9769 972.7978 995.5992 1003.7562 1029.4864 1048.7953 1074.2689 1109.3516 1155.6794 1168.1457 1258.9531 1307.2577 1319.1790 1379.5941 1400.9775 1466.1292 1574.5485 1598.1773 1648.0459 1650.9300 3162.8029 3164.9432 3189.1223 3482.6009 3528.3608 3528.8449 10.2446 10.9274 7.1783 10.7410 8.9808 4.8151 7.4497 6.7420 2.1601 6.7752 3.5700 6.4589 3.7349 7.7420 9.0823 7.2420 9.0733 7.9288 3.8623 6.0046 3.8894 5.0469 2.5403 2.0803 2.2972 2.3485 5.3095 3.6135 5.1700 7.0529 4.0953 6.6785 12.1800 1.4756 1.4932 17.6543 1.4762 4.8076 4.3253 1.1923 2.0853 2.1502 1.6547 1.5556 1.3472 2.4147 2.5480 6.5127 4.5836 2.8541 7.7741 7.6366 9.7532 9.6014 1.0932 1.0910 1.0959 1.0662 1.0643 1.0643 0.0045 0.0058 0.0160 0.0504 0.0503 0.0404 0.1021 0.1108 0.0386 0.1668 0.0929 0.2509 0.1782 0.4553 0.5822 0.5516 0.7142 0.7211 0.4175 0.7757 0.6194 0.9003 0.4810 0.4285 0.4806 0.5054 1.2508 0.9795 1.5508 2.1891 1.5169 2.5271 5.0766 0.6558 0.7740 9.8434 0.8621 2.8539 2.7009 0.7727 1.4179 1.5591 1.3021 1.2507 1.2581 2.4313 2.6125 7.3032 5.3005 3.6147 11.3557 11.4922 15.6075 15.4184 6.4431 6.4387 6.5669 7.6189 7.8067 7.8085 1.1249 0.3963 0.1585 0.8762 0.5875 3.3564 2.7623 8.9498 34.8520 4.4694 16.2574 18.7906 60.6141 11.6818 5.5315 1.3816 25.0267 55.3078 13.6897 18.3312 76.4944 63.8115 52.0915 73.4547 180.3474 7.5458 53.2086 17.3623 48.0830 54.9129 15.8326 8.7758 62.3409 31.7961 18.5768 94.9499 26.8859 125.7265 309.3083 115.0299 6.2899 53.0724 45.9068 64.4271 6.4159 62.6895 82.9122 4.4014 37.0667 20.3810 27.1139 8.9541 312.8128 124.9879 9.0423 4.6623 0.2838 52.6130 43.6147 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