Gaussian 09 GINC-KIMIK2025 CBGUSER 000234282 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.15089999999992 0 1 AuxInfo=1/0/N:14,11,13,10,9,12,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16982.inp" -scrdir="/scratch/" chk=000234282.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000234282 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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 6 8 7 7 21 22 12 9 10 11 14 12 15 13 16 13 17 18 19 20 1.446 1.4487 1.7203 1.7304 1.2205 1.2188 1.0188 1.0186 1.4735 1.4071 1.3979 1.4142 1.4838 1.4 1.1065 1.3855 1.0912 1.4117 1.0978 1.1039 1.1134 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 21 4 4 5 1 1 9 8 8 11 8 8 12 9 9 13 7 7 10 11 11 12 9 9 9 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 6 8 6 8 8 21 22 22 5 12 12 9 10 10 11 14 14 12 15 15 13 16 16 10 13 13 12 17 17 18 19 20 19 20 20 120.9511 106.8567 108.1929 105.2165 110.4464 103.745 118.1803 117.7959 108.6847 125.0765 117.3287 117.5945 121.9232 117.7099 120.3655 119.2143 121.5854 119.1997 119.6486 120.8363 119.5146 120.7906 119.4699 119.7395 120.0462 119.3387 120.615 119.3653 121.3204 119.3143 111.5934 112.335 113.639 105.9075 106.6989 106.1438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 4 4 5 5 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 15 15 9 9 16 16 7 7 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 21 22 21 22 21 22 9 10 9 10 9 10 10 13 10 13 11 14 11 14 12 15 12 15 13 16 13 16 18 19 20 18 19 20 7 13 7 13 12 17 12 17 11 17 11 17 -15.0827 118.8065 -144.8252 -10.936 99.1201 -126.9907 -175.3687 4.2084 -40.9181 138.659 71.3887 -109.0342 -178.7514 1.2698 1.4417 -178.5371 179.5333 -0.7483 -0.0328 179.6857 -179.7457 0.0043 -0.1617 179.5883 0.0968 -179.8826 -179.6284 0.3922 -70.3433 48.4264 168.9546 109.3751 -131.8551 -11.327 -179.6827 0.2959 0.564 -179.4574 0.0343 -179.9794 -179.9864 -0.0001 179.7464 -0.2402 -0.2323 179.7811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 132 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= 5460 NPrTT= 27812 LenC2= 4991 LenP2D= 16851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.56D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00720 0.00945 0.01184 0.01580 0.01654 0.01793 0.01931 0.02067 0.02072 0.02096 0.02133 0.02174 0.02313 0.07295 0.07503 0.09869 0.10234 0.10885 0.11299 0.12733 0.15659 0.15933 0.15999 0.16002 0.16045 0.16094 0.16339 0.16440 0.18076 0.22369 0.22819 0.24259 0.24927 0.24990 0.25011 0.25099 0.25806 0.27062 0.29343 0.32263 0.33073 0.33281 0.33916 0.33936 0.34301 0.34719 0.35920 0.41021 0.41514 0.44154 0.44548 0.44629 0.45620 0.48118 0.49576 0.61552 0.93230 0.95594 0.96881 RFO step: Lambda=-3.37001143D-07. 1 2 3 0.00109615 0.00000139 0.00000000 0.00000154 0.00000060 0.00000060 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 A34 A35 A36 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 3.07420 3.07121 3.49082 3.59568 2.43954 2.43627 1.95524 1.95597 2.80645 2.67966 2.64430 2.68851 2.85473 2.66288 2.06959 2.66042 2.06890 2.66545 2.06576 2.08957 2.08713 2.08129 2.11825 1.92945 1.85904 1.82366 1.93577 1.76662 1.90413 1.86720 1.96474 2.17244 2.05292 2.05782 2.10780 1.99538 2.17953 2.01547 2.15587 2.11182 2.03926 2.12424 2.11965 2.13128 2.06608 2.08582 2.07581 2.08338 2.12399 2.07684 2.12471 2.08164 1.92339 1.93691 1.93554 1.85868 1.90160 1.90582 -0.36453 1.76542 -2.67088 -0.54094 1.60024 -2.55300 -3.10308 0.00724 -0.76459 2.34573 1.16252 -2.01034 -3.13012 0.01319 0.01334 -3.12653 3.10856 -0.04102 0.00170 3.13531 -3.11317 0.01858 -0.00433 3.12742 0.00102 3.14125 -3.13281 0.00742 -1.01386 1.04068 -3.12096 2.11933 -2.10932 0.01222 -3.13547 0.00437 0.01594 -3.12741 -0.00088 -3.14155 -3.14110 0.00142 3.13789 -0.00461 -0.00194 3.13875 0.00025 0.00025 -0.00020 -0.00003 -0.00012 -0.00012 0.00002 0.00001 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00006 -0.00002 0.00007 -0.00005 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00026 -0.00104 0.00103 0.00001 0.00003 0.00012 0.00012 -0.00012 0.00009 -0.00007 0.00008 -0.00006 0.00004 0.00000 -0.00004 0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00028 -0.00015 -0.00002 -0.00006 -0.00002 0.00081 0.00069 0.00029 0.00009 -0.00009 0.00000 -0.00007 -0.00009 0.00015 -0.00020 0.00014 0.00006 0.00001 -0.00010 0.00010 0.00008 -0.00008 0.00000 0.00006 0.00005 -0.00010 0.00006 0.00001 -0.00007 -0.00010 0.00005 -0.00004 -0.00008 0.00010 0.00008 -0.00138 -0.00016 -0.00153 -0.00031 -0.00145 -0.00023 0.00013 -0.00008 -0.00007 -0.00028 -0.00012 -0.00033 -0.00005 -0.00019 0.00015 0.00001 -0.00022 0.00030 0.00001 0.00054 -0.00008 0.00037 -0.00030 0.00014 0.00022 0.00006 -0.00029 -0.00045 0.00136 0.00123 0.00133 0.00191 0.00178 0.00188 0.00024 0.00038 -0.00021 -0.00007 -0.00015 -0.00022 0.00001 -0.00006 -0.00002 0.00004 -0.00017 -0.00010 0.00015 0.00013 -0.00052 -0.00029 -0.00012 -0.00013 -0.00012 -0.00012 0.00014 -0.00001 -0.00001 0.00000 -0.00007 -0.00005 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00011 0.00015 0.00013 -0.00011 -0.00002 -0.00003 0.00011 0.00022 0.00000 0.00015 -0.00005 -0.00010 0.00002 0.00004 -0.00007 0.00007 -0.00004 -0.00003 0.00000 -0.00006 0.00006 -0.00001 0.00002 -0.00001 -0.00002 -0.00006 0.00008 -0.00006 -0.00002 0.00008 0.00024 -0.00021 0.00005 -0.00005 0.00003 -0.00007 -0.00136 -0.00116 -0.00124 -0.00104 -0.00117 -0.00097 -0.00032 -0.00049 -0.00037 -0.00055 -0.00051 -0.00069 -0.00025 -0.00007 -0.00027 -0.00009 0.00010 -0.00013 0.00029 0.00006 0.00029 -0.00007 0.00010 -0.00025 -0.00043 -0.00016 -0.00020 0.00007 0.00121 0.00117 0.00097 0.00097 0.00093 0.00073 -0.00021 -0.00039 0.00014 -0.00004 0.00017 0.00031 -0.00010 0.00004 0.00008 -0.00006 0.00026 0.00012 0.00043 0.00039 -0.00157 0.00074 -0.00011 -0.00010 -0.00001 -0.00001 0.00002 0.00008 -0.00008 0.00007 -0.00013 -0.00001 0.00002 -0.00007 0.00003 0.00003 0.00003 -0.00002 0.00004 0.00002 -0.00013 0.00043 -0.00002 -0.00012 -0.00008 -0.00006 0.00092 0.00091 0.00029 0.00024 -0.00014 -0.00010 -0.00005 -0.00004 0.00008 -0.00013 0.00010 0.00003 0.00000 -0.00015 0.00016 0.00007 -0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00014 -0.00016 0.00000 -0.00013 0.00013 0.00001 -0.00274 -0.00132 -0.00277 -0.00135 -0.00263 -0.00121 -0.00019 -0.00057 -0.00044 -0.00082 -0.00063 -0.00102 -0.00030 -0.00026 -0.00012 -0.00008 -0.00013 0.00017 0.00031 0.00060 0.00021 0.00030 -0.00020 -0.00011 -0.00021 -0.00009 -0.00049 -0.00038 0.00257 0.00240 0.00230 0.00287 0.00271 0.00261 0.00003 -0.00001 -0.00007 -0.00010 0.00002 0.00009 -0.00009 -0.00002 0.00006 -0.00001 0.00010 0.00003 3.07464 3.07160 3.48926 3.59642 2.43943 2.43617 1.95523 1.95596 2.80647 2.67974 2.64422 2.68858 2.85460 2.66288 2.06961 2.66035 2.06893 2.66549 2.06579 2.08954 2.08717 2.08131 2.11811 1.92989 1.85902 1.82353 1.93569 1.76656 1.90505 1.86810 1.96503 2.17268 2.05278 2.05773 2.10775 1.99534 2.17962 2.01534 2.15597 2.11185 2.03926 2.12408 2.11980 2.13135 2.06602 2.08582 2.07584 2.08337 2.12397 2.07684 2.12469 2.08165 1.92353 1.93676 1.93555 1.85855 1.90173 1.90583 -0.36726 1.76410 -2.67366 -0.54229 1.59762 -2.55421 -3.10327 0.00667 -0.76503 2.34491 1.16189 -2.01136 -3.13041 0.01293 0.01322 -3.12662 3.10843 -0.04085 0.00201 3.13591 -3.11297 0.01888 -0.00453 3.12731 0.00081 3.14115 -3.13330 0.00704 -1.01129 1.04308 -3.11866 2.12220 -2.10662 0.01483 -3.13544 0.00435 0.01587 -3.12752 -0.00086 -3.14145 -3.14119 0.00140 3.13795 -0.00462 -0.00184 3.13878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000046 0.005119 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.579874e-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 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 14 2 3 6 8 7 7 21 22 12 9 10 11 14 12 15 13 16 13 17 18 19 20 1.6268 1.6252 1.8473 1.9028 1.2909 1.2892 1.0347 1.0351 1.4851 1.418 1.3993 1.4227 1.5107 1.4091 1.0952 1.4078 1.0948 1.4105 1.0932 1.1058 1.1045 1.1014 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 2 2 2 3 3 6 1 1 21 4 4 5 1 1 9 8 8 11 8 8 12 9 9 13 7 7 10 11 11 12 9 9 9 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 6 8 6 8 8 21 22 22 5 12 12 9 10 10 11 14 14 12 15 15 13 16 16 10 13 13 12 17 17 18 19 20 19 20 20 121.3666 110.5496 106.515 104.4879 110.9113 101.2196 109.0989 106.9825 112.5716 124.4717 117.6236 117.9046 120.7681 114.3271 124.878 115.4777 123.5221 120.9986 116.8408 121.7098 121.4469 122.1135 118.3778 119.5087 118.9352 119.3691 121.6956 118.9939 121.7367 119.2694 110.2019 110.9769 110.8986 106.4948 108.9537 109.1955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 6 6 4 4 5 5 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 15 15 9 9 16 16 7 7 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 21 22 21 22 21 22 9 10 9 10 9 10 10 13 10 13 11 14 11 14 12 15 12 15 13 16 13 16 18 19 20 18 19 20 7 13 7 13 12 17 12 17 11 17 11 -20.8858 101.1509 -153.0304 -30.9937 91.6871 -146.2762 -177.7934 0.4148 -43.8078 134.4004 66.6077 -115.1841 -179.3425 0.756 0.7643 -179.1373 178.1073 -2.3502 0.0976 179.6401 -178.3716 1.0645 -0.2483 179.1878 0.0583 179.9802 -179.4968 0.4251 -58.0897 59.6265 -178.8181 121.4285 -120.8552 0.7001 -179.649 0.2502 0.9133 -179.1875 -0.0505 -179.9973 -179.9715 0.0816 179.7877 -0.2642 -0.1111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.15089999999992 AuxInfo=1/0/N:14,11,13,10,9,12,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446027 0.000000 1.448696 2.518831 0.000000 6.246373 6.261514 7.215624 0.000000 5.219424 4.787622 6.369042 2.164447 0.000000 1.720291 2.548154 2.523163 7.036788 6.089994 0.000000 5.166743 5.073870 6.212343 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-0.70408 0.50176 -0.75520 0.14417 0.36958 -0.11107 -0.03959 -0.15897 -0.22348 0.04587 0.07548 -0.18429 -0.27272 -0.11401 -0.08809 0.07020 -0.01959 0.11519 -0.04825 0.06266 0.06151 -0.16121 -0.09041 -0.03204 -0.11960 0.20299 -0.02605 0.16765 0.54476 -0.23444 0.01438 -0.13536 0.33077 -0.03191 0.13358 0.38416 -0.31896 -0.43167 0.27398 -0.12442 -0.07716 0.46534 -0.26301 -0.19356 -0.22499 0.22477 -0.21757 0.98410 0.08627 0.80191 -0.31365 -0.08889 0.05086 -0.14752 -0.39652 0.65796 -0.92759 -1.11953 0.03083 -0.48236 0.45873 0.60987 0.16502 0.41044 -0.06093 -0.02525 -0.18150 0.19406 0.03949 -0.06571 -0.15730 -0.08898 -0.07035 0.03218 -0.26694 -0.06244 -0.03575 0.07444 -0.07170 -0.07372 0.02554 -0.09311 -0.02213 0.01098 -0.01341 -0.00835 -0.01652 0.02207 0.00072 -0.01152 -0.09065 -0.00135 -0.02621 0.02709 0.00949 -0.01823 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 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 0.74090 1.22759 0.97483 1.00639 1.15382 0.39914 1.80066 1.80110 1.79756 0.20763 0.20717 0.20906 0.76260 0.76688 0.71619 0.37522 0.28180 0.44213 1.13253 0.85903 0.95866 1.01443 1.22808 0.97786 1.20823 0.44592 0.27641 0.44914 1.13253 0.85906 0.95637 1.02270 1.09824 1.18966 1.12630 0.36385 0.42695 0.38286 1.13260 0.85892 0.98269 0.90730 1.07476 1.22806 1.04585 0.25242 0.34374 0.35333 1.13260 0.85892 0.98348 0.90636 1.38142 0.92455 1.04205 0.43061 0.16231 0.34888 1.15926 0.83118 0.82594 0.80066 1.03236 1.12940 0.95023 0.35446 0.46454 0.26123 1.15948 0.83052 0.90099 0.55458 1.01855 0.98316 0.98662 0.15801 0.07990 0.29291 1.17418 0.81377 0.74177 0.58132 0.88630 0.92688 0.87335 -0.04053 0.03842 0.24992 1.17443 0.81385 0.76683 0.36359 0.94197 0.90980 0.72106 -0.09003 -0.31436 0.15696 1.17435 0.81394 0.75166 0.59991 0.90660 0.98772 0.72823 0.03859 0.20686 0.19118 1.17436 0.81402 0.75507 0.54397 0.91188 0.95031 0.76793 0.02260 0.18553 0.23634 1.17434 0.81396 0.76603 0.35545 0.82390 0.91788 0.85328 -0.09551 -0.22799 0.22532 1.17439 0.81399 0.75921 0.56179 0.97179 0.91838 0.72493 0.15323 0.08916 0.20348 1.17410 0.81430 0.71752 0.75064 0.89733 0.92580 0.94406 0.16747 0.22705 0.23797 0.49311 0.17152 0.51452 0.22592 0.50459 0.20433 0.50357 0.23518 0.49448 0.20437 0.51222 0.25103 0.48641 0.16336 0.48623 0.16105 2.7779 4.4614 3.3544 6.2348 -101.8876 -88.4737 -87.6164 -2.6305 11.1649 -5.1756 -9.2284 4.1855 5.0428 -2.6305 11.1649 -5.1756 22.3651 66.8235 6.8683 -17.5611 24.1839 46.3343 -18.4835 -6.2686 12.5523 -13.3074 -3060.0183 -1057.4861 -221.0289 -9.1225 107.8084 55.4542 -36.8076 -12.7439 -36.2677 -660.4503 -470.3728 -207.2761 -47.6953 5.9458 1.4444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.15089999999992 AuxInfo=1/0/N:14,11,13,10,9,12,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626799 0.000000 1.625214 2.835515 0.000000 6.429669 6.401516 7.504276 0.000000 5.311037 4.773029 6.572300 2.283119 0.000000 1.847262 2.858068 2.748790 7.304285 6.324247 0.000000 5.271949 5.130911 6.427497 1.290949 1.289218 6.219610 0.000000 1.902752 2.833156 2.910200 4.769387 4.168811 2.898383 3.756099 0.000000 2.896857 4.155346 3.378213 5.060290 5.068420 3.455480 4.333070 1.418016 0.000000 2.787859 2.955390 3.999810 3.646607 2.771870 3.864315 2.493235 1.399305 2.497623 0.000000 4.188101 5.226099 4.732974 4.183966 4.806810 4.736663 3.786584 2.402177 1.422698 2.833454 0.000000 4.110230 4.354714 5.177571 2.376964 2.379018 5.027842 1.485109 2.392556 2.847973 1.409138 2.428280 0.000000 4.682659 5.326027 5.495167 2.776787 3.652297 5.404912 2.499944 2.782454 2.477006 2.462468 1.407833 1.410498 0.000000 3.247991 4.802755 3.152460 6.537816 6.551938 3.390907 5.843624 2.580480 1.510656 3.887509 2.553411 4.358561 3.857976 0.000000 2.873119 2.412151 4.211721 4.003695 2.462504 4.039770 2.723704 2.183683 3.485618 1.095177 3.928561 2.189826 3.458708 4.764081 0.000000 5.062611 6.229231 5.403264 4.838680 5.775111 5.445740 4.665163 3.398619 2.168705 3.928265 1.094814 3.420799 2.167712 2.741208 5.023370 0.000000 5.774654 6.363794 6.558611 2.430458 3.973985 6.454266 2.694927 3.875362 3.472748 3.441580 2.189984 2.166147 1.093152 4.742438 4.347976 2.522211 0.000000 3.136178 4.706638 3.194886 7.079916 6.913811 2.682318 6.310227 2.887283 2.158345 4.220135 3.282624 4.851947 4.497304 1.105752 4.980291 3.517992 5.410727 0.000000 3.129224 4.695344 2.502030 7.096233 6.943963 3.593964 6.332544 2.908560 2.167144 4.242413 3.286908 4.871095 4.508704 1.104463 5.000990 3.512976 5.419445 1.770883 0.000000 4.344854 5.881293 4.173202 6.822168 7.172822 4.379739 6.313230 3.479427 2.163818 4.661254 2.643162 4.855837 4.049650 1.101374 5.629439 2.367286 4.744286 1.796339 1.797990 0.000000 2.394508 2.844913 3.590925 7.270687 6.120516 1.034668 6.158423 3.328669 4.077522 3.977410 5.219760 5.137052 5.680417 4.251818 3.963921 5.998390 6.694624 3.541861 4.559093 5.207332 0.000000 2.366567 3.359365 2.705439 8.284458 7.272814 1.035054 7.190815 3.726402 4.161936 4.778443 5.514469 5.973228 6.299400 3.772970 4.916610 6.137022 7.356063 2.985626 3.763263 4.726465 1.721629 0.000000 1.0484018 0.3891502 0.3061536 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= 162 162 162 162 162 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 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= 5460 NPrTT= 27812 LenC2= 4952 LenP2D= 16579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.27D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1078.12071916329 -1078.31170969910 -0.190990535803 -1078.53996622980 -0.228256530707 -1072.30490395218 6.235062277621 -1078.36349746120 -6.058593509014 -1078.71494553461 -0.351448073409 -1078.74346854126 -0.028523006657 -1078.75817701425 -0.014708472987 -1078.76731129102 -0.009134276775 -1078.76919423308 -0.001882942052 -1078.76925906699 -0.000064833917 -1078.76926842181 -0.000009354812 -1078.76927020129 -0.000001779482 -1078.76918834291 0.000081858379 -1078.76918859675 -0.000000253840 -1078.76918844002 0.000000156731 -1078.76918862382 -0.000000183803 -1078.76918868491 -0.000000061087 -1078.76918868564 -0.000000000731 -1078.76918868573 -0.000000000086 -1078.76918868572 0.000000000006 -1078.76918868572 0.000000000000 -1078.76918869 22 1.076769532809e+03 -4.635678697477e+03 1.431302216014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09291820e+00 1.75524791e+00 1.31973335e+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 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.025255937 0.049807530 0.099638476 -0.053508978 -0.175365643 -0.030674355 0.123692132 0.077414747 -0.108391846 -0.077451098 0.056546633 0.002097659 0.002492579 -0.097164139 -0.005208697 0.018139077 0.002026636 0.042824334 0.059459608 0.030657169 0.002352982 -0.056748496 0.032896757 0.003968026 0.003300172 0.011171428 -0.000135185 -0.006961386 -0.021133958 -0.000859619 0.007281021 0.001066425 -0.000516165 0.015569151 0.014629069 0.000425918 -0.020622612 -0.004048046 0.000044458 0.023446354 0.011818589 -0.006018909 0.000798186 0.006867147 0.000539266 0.001689089 0.001638242 0.000047937 0.001720620 -0.002278672 -0.000163282 0.000539665 -0.002231231 0.002515457 -0.004744162 0.000062675 0.004799643 -0.005506623 0.002255128 0.001412928 -0.012426044 -0.006113172 0.000032003 0.005097682 0.009476685 -0.008731029 0.175365643 0.041402747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1078.85212630223 -1078.85216665069 -0.000040348456 -1078.85215760660 0.000009044082 -1078.85216800276 -0.000010396154 -1078.85216845395 -0.000000451197 -1078.85216847573 -0.000000021776 -1078.85216850590 -0.000000030166 -1078.85216851104 -0.000000005148 -1078.85216851130 -0.000000000257 -1078.85216851137 -0.000000000065 -1078.85216851137 -0.000000000006 -1078.85216851 11 1.074835156651e+03 -4.552189416737e+03 1.391198549943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 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 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 V V V V -88.330783 -18.815555 -18.815383 -18.788700 -18.787917 -14.226746 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0.617910 0.651031 0.653098 0.672395 0.674519 0.700192 0.722505 0.742715 0.760076 0.777281 0.782487 0.802495 0.813068 0.854115 0.868329 0.886114 0.911586 0.933618 0.946939 0.959038 0.997236 1.031221 1.046063 1.052719 1.077428 1.122091 1.176170 1.179221 1.267633 1.268873 1.350235 1.389244 1.401947 1.531591 1.537772 1.735574 5.018103 5.043058 5.099381 7.342280 22.225617 22.505744 22.532543 22.600034 22.628053 22.650097 22.738665 31.326563 31.355392 41.404176 41.429229 41.434072 41.541502 191.582050 121.098343 29.116633 29.116813 29.118401 29.118922 22.046782 22.047716 15.954309 15.952523 15.955831 15.952866 15.954180 15.954592 15.954957 18.407835 17.470297 17.475902 17.477523 2.498962 2.561432 2.818319 2.845387 1.620805 2.035453 1.785907 1.733859 1.732452 2.426459 1.840324 1.665772 1.904775 2.219023 1.417171 1.646783 1.691800 1.892356 1.638244 2.107489 2.311862 1.285530 2.447371 1.071506 1.364092 1.452643 1.136398 1.336116 1.922066 1.391131 2.312527 2.029544 1.568538 2.286460 2.255783 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105.838347 495.380695 1.074835156651D+03 PT1744.500S 2017-12-15T14:34:57.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N N C C C C C C C H H H H H H H H 1.129337 -0.550290 -0.558514 -0.179679 -0.171175 -0.809265 0.035279 -0.245385 0.555908 -0.399033 -0.362019 0.393349 -0.370352 -0.856251 0.335369 0.259556 0.291086 0.261244 0.301149 0.236750 0.350223 0.352711 0.00000 -14.22675 -14.05437 -9.99965 -9.99124 -9.98246 -9.96874 -9.96380 -9.95820 -9.91936 -7.92147 -5.94103 -5.94010 -5.93856 -1.12536 -1.00285 -0.97041 -0.90555 -0.85025 -0.84119 -0.77894 -0.74573 -0.70090 -0.66606 -0.62745 -0.59470 -0.56081 -0.51570 -0.49939 -0.48666 -0.48459 -0.47813 -0.45957 -0.45698 -0.44638 -0.43330 -0.41479 -0.40931 -0.38388 -0.36974 -0.36421 -0.36245 -0.29677 -0.29150 -0.28137 -0.27547 -0.27475 -0.27015 -0.26409 -0.26252 -0.25421 -0.25308 -0.15407 -0.10935 -0.10416 -0.07496 -0.04356 -0.02829 -0.00870 0.03615 0.04807 0.05613 0.08745 0.09184 0.09937 0.11443 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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 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|V|V|V|V -88.33078 -18.81555 -18.81538 -18.78870 -18.78792 -14.22675 -14.05437 -9.99965 -9.99124 -9.98246 -9.96874 -9.96380 -9.95820 -9.91936 -7.92147 -5.94103 -5.94010 -5.93856 -1.12536 -1.00285 -0.97041 -0.90555 -0.85025 -0.84119 -0.77894 -0.74573 -0.70090 -0.66606 -0.62745 -0.59470 -0.56081 -0.51570 -0.49939 -0.48666 -0.48459 -0.47813 -0.45957 -0.45698 -0.44638 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0.00901 -0.00213 -0.00777 -0.00788 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 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 0.74105 1.22735 0.97801 1.00497 1.14406 0.59443 1.79766 1.79723 1.79552 0.20888 0.20823 0.20990 0.70975 0.71149 0.67468 0.43653 0.36563 0.45277 1.13287 0.85886 0.98235 1.01061 1.18844 0.86390 1.20695 0.47197 0.30909 0.49463 1.13288 0.85889 0.98013 1.01973 1.03526 1.16428 1.05997 0.40368 0.46479 0.40568 1.13277 0.85881 0.99243 0.93057 1.03518 1.20948 1.03889 0.26803 0.36390 0.36938 1.13277 0.85880 0.99342 0.92998 1.37555 0.87262 1.03432 0.44884 0.17867 0.36477 1.15967 0.83075 0.85887 0.86799 0.96821 1.14330 0.86040 0.26487 0.52204 0.23788 1.15966 0.83047 0.89526 0.64279 0.98965 0.95688 0.96257 0.14869 0.07776 0.31102 1.17444 0.81375 0.74293 0.64991 0.82383 0.89261 0.85176 -0.00059 -0.01951 0.25592 1.17447 0.81389 0.76701 0.39242 0.93501 0.89760 0.72065 -0.08761 -0.29106 0.16655 1.17436 0.81395 0.75463 0.59074 0.89722 0.99293 0.73314 0.03647 0.20803 0.19414 1.17440 0.81404 0.75556 0.55552 0.90182 0.94637 0.76305 0.01241 0.19159 0.24166 1.17439 0.81397 0.76747 0.36623 0.81064 0.91622 0.84947 -0.11114 -0.22253 0.22467 1.17440 0.81402 0.75943 0.55975 0.96714 0.91383 0.72735 0.15434 0.08880 0.20327 1.17414 0.81431 0.72087 0.74342 0.88152 0.91855 0.95078 0.15718 0.20917 0.23603 0.49417 0.15475 0.51271 0.23132 0.50500 0.20108 0.50083 0.22238 0.49939 0.21458 0.51103 0.26236 0.48627 0.18198 0.48475 0.17271 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 N N C C C C C C C H H H H H H H H 0.941865 -0.519677 -0.525294 -0.199436 -0.189751 -0.713972 0.025257 -0.185049 0.511061 -0.395593 -0.356417 0.410610 -0.362330 -0.805964 0.351080 0.255969 0.293914 0.276799 0.286026 0.226615 0.331747 0.342539 0.00000 1.13123026e+00 1.80755234e+00 1.37177670e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8753 4.5943 3.4867 6.4446 -103.4247 -89.2248 -88.8507 -4.2539 10.9067 -6.0367 -9.5913 4.6086 4.9827 -4.2539 10.9067 -6.0367 28.9593 78.4398 8.3051 -18.3588 22.0446 47.1617 -22.0823 -5.5085 12.5474 -16.2735 -3215.6685 -1149.7540 -243.6997 -29.1371 96.9364 77.4272 -34.1775 -24.3957 -44.3885 -695.8024 -517.8089 -226.3690 -63.5022 3.4718 4.6588 0 -1078.8521685 6.66E-9 8.968E-5 -7.1309333,3.4263974,3.7045359,-3.1626714,8.1088423,-4.488156 C01 [X(C7H8N2O4S1)] 1.1312303 1.8075523 1.3717767 @ -0.000063429 0.000183065 0.000400822 -0.000069145 -0.000237282 -0.000045950 0.000152129 0.000088649 -0.000176942 0.000129838 -0.000023208 0.000014192 0.000038224 0.000120398 0.000013321 -0.000067864 -0.000055228 -0.000256641 -0.000218038 -0.000107441 -0.000030071 0.000045932 -0.000093736 0.000012860 0.000043609 0.000053382 0.000022167 -0.000060533 0.000048959 -0.000033688 -0.000029980 -0.000025633 -0.000008203 0.000095883 0.000017028 0.000010957 0.000000161 0.000014421 0.000003652 -0.000032644 0.000013707 0.000014557 0.000014506 -0.000006933 0.000006609 0.000007975 0.000009554 0.000007728 -0.000004550 0.000011392 0.000005515 0.000010042 -0.000012461 -0.000012338 0.000000982 -0.000009247 -0.000009537 -0.000000424 0.000000550 0.000003124 -0.000009819 0.000006925 0.000030069 0.000017145 0.000003139 0.000027797 208.15089999999992 AuxInfo=1/0/N:14,11,13,10,9,12,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000234282 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.15089999999992 0 1 AuxInfo=1/0/N:14,11,13,10,9,12,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29939.inp" -scrdir="/scratch/" chk=000234282-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 000234282 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 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000416 0.000090 0.013842 0.003044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.3035270459 164 380 164 56 56 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 0 208.15089999999992 AuxInfo=1/0/N:14,11,13,10,9,12,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626799 0.000000 1.625213 2.835516 0.000000 6.429669 6.401516 7.504276 0.000000 5.311037 4.773028 6.572300 2.283119 0.000000 1.847263 2.858069 2.748790 7.304285 6.324247 0.000000 5.271949 5.130911 6.427497 1.290950 1.289218 6.219610 0.000000 1.902752 2.833156 2.910199 4.769388 4.168811 2.898383 3.756099 0.000000 2.896857 4.155347 3.378213 5.060290 5.068419 3.455480 4.333069 1.418016 0.000000 2.787860 2.955391 3.999810 3.646607 2.771869 3.864315 2.493234 1.399306 2.497623 0.000000 4.188102 5.226100 4.732974 4.183966 4.806810 4.736663 3.786584 2.402177 1.422698 2.833454 0.000000 4.110230 4.354714 5.177571 2.376964 2.379018 5.027843 1.485109 2.392557 2.847973 1.409138 2.428281 0.000000 4.682659 5.326026 5.495167 2.776787 3.652297 5.404912 2.499944 2.782454 2.477006 2.462468 1.407832 1.410498 0.000000 3.247991 4.802755 3.152460 6.537816 6.551937 3.390906 5.843623 2.580480 1.510656 3.887509 2.553411 4.358561 3.857975 0.000000 2.873119 2.412151 4.211722 4.003695 2.462503 4.039770 2.723704 2.183684 3.485618 1.095178 3.928562 2.189827 3.458708 4.764080 0.000000 5.062611 6.229231 5.403265 4.838680 5.775111 5.445740 4.665163 3.398620 2.168705 3.928265 1.094814 3.420800 2.167712 2.741208 5.023370 0.000000 5.774654 6.363794 6.558611 2.430458 3.973985 6.454266 2.694927 3.875362 3.472748 3.441580 2.189983 2.166147 1.093153 4.742438 4.347976 2.522211 0.000000 3.136179 4.706638 3.194886 7.079916 6.913810 2.682318 6.310226 2.887282 2.158345 4.220135 3.282624 4.851947 4.497303 1.105752 4.980291 3.517991 5.410726 0.000000 3.129225 4.695345 2.502030 7.096233 6.943963 3.593964 6.332544 2.908560 2.167144 4.242413 3.286908 4.871095 4.508704 1.104463 5.000990 3.512976 5.419444 1.770883 0.000000 4.344854 5.881293 4.173202 6.822168 7.172822 4.379738 6.313230 3.479427 2.163818 4.661254 2.643162 4.855837 4.049650 1.101374 5.629439 2.367287 4.744286 1.796339 1.797989 0.000000 2.394509 2.844913 3.590925 7.270687 6.120515 1.034668 6.158423 3.328669 4.077522 3.977410 5.219760 5.137052 5.680417 4.251817 3.963920 5.998390 6.694623 3.541861 4.559094 5.207331 0.000000 2.366567 3.359365 2.705439 8.284459 7.272814 1.035054 7.190814 3.726402 4.161936 4.778443 5.514469 5.973228 6.299400 3.772970 4.916609 6.137022 7.356062 2.985627 3.763264 4.726464 1.721629 0.000000 C7H8N2O4S 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 0 208.15089999999992 AuxInfo=1/0/N:14,11,13,10,9,12,8,6,7,4,5,2,3,1/E:(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,13.1/rA:22SO1O1O1O1NNC3C3C3C3C3C3CHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s11s12;s9;s10;s11;s13;s14;s14;s14;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0484017 0.3891502 0.3061536 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= 5460 NPrTT= 27812 LenC2= 4952 LenP2D= 16579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.27D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1078.13065884136 -1078.15000320071 -0.019344359349 -1064.57841413428 13.571589066424 -1078.07981997090 -13.501405836616 -1078.27316191004 -0.193341939137 -1078.75930464900 -0.486142738969 -1078.83998976078 -0.080685111771 -1078.81623104412 0.023758716656 -1078.83915216121 -0.022921117095 -1078.85202821695 -0.012876055740 -1078.85212271019 -0.000094493238 -1078.85222521149 -0.000102501294 -1078.85224185376 -0.000016642276 -1078.85224452898 -0.000002675212 -1078.85217950705 0.000065021925 -1078.85217927790 0.000000229146 -1078.85217959776 -0.000000319856 -1078.85217964712 -0.000000049364 -1078.85217988419 -0.000000237064 -1078.85217992979 -0.000000045599 -1078.85217993001 -0.000000000220 -1078.85217993007 -0.000000000064 -1078.85217993008 -0.000000000012 -1078.85217993010 -0.000000000014 -1078.85217993 24 1.074835056831e+03 -4.552189081749e+03 1.391198317943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 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= 402652796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789927. 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= 13530 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= 8.77D-15 1.45D-09 XBig12= 4.74D+02 1.10D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 4.63D+02 5.66D+00. 66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 1.25D+00 1.77D-01. 66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 1.22D-03 4.07D-03. 58 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 3.09D-07 5.89D-05. 14 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 2.72D-11 8.25D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 8.88D-15 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 339 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.244 6.915 142.891 0.442 -0.860 74.487 372.024 18.382 377.442 -16.213 -1.045 153.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.500S 2017-12-15T14:38:51.000+01:00 -88.33078 -18.81556 -18.81539 -18.78870 -18.78791 -14.22675 -14.05436 -9.99965 -9.99125 -9.98247 -9.96875 -9.96381 -9.95820 -9.91936 -7.92147 -5.94104 -5.94010 -5.93856 -1.12536 -1.00285 -0.97042 -0.90555 -0.85026 -0.84119 -0.77895 -0.74573 -0.70091 -0.66606 -0.62745 -0.59471 -0.56082 -0.51571 -0.49938 -0.48666 -0.48460 -0.47813 -0.45957 -0.45698 -0.44638 -0.43331 -0.41479 -0.40932 -0.38388 -0.36974 -0.36421 -0.36245 -0.29677 -0.29150 -0.28137 -0.27548 -0.27476 -0.27016 -0.26408 -0.26252 -0.25421 -0.25308 -0.15407 -0.10935 -0.10416 -0.07496 -0.04356 -0.02829 -0.00868 0.03616 0.04807 0.05613 0.08745 0.09184 0.09937 0.11443 0.12187 0.13687 0.14010 0.14966 0.15419 0.18014 0.19417 0.20531 0.22300 0.24172 0.24974 0.26556 0.27388 0.28869 0.29249 0.31583 0.32209 0.32854 0.33271 0.34933 0.35368 0.36560 0.37028 0.38339 0.39137 0.41210 0.41742 0.44461 0.45474 0.47072 0.49571 0.49710 0.51572 0.52382 0.53902 0.54410 0.55980 0.57177 0.58907 0.60930 0.61790 0.65102 0.65310 0.67241 0.67453 0.70019 0.72250 0.74271 0.76007 0.77728 0.78250 0.80252 0.81306 0.85412 0.86834 0.88612 0.91159 0.93363 0.94695 0.95902 0.99724 1.03122 1.04604 1.05270 1.07739 1.12208 1.17617 1.17923 1.26762 1.26886 1.35024 1.38926 1.40194 1.53159 1.53779 1.73558 5.01811 5.04307 5.09939 7.34229 22.22561 22.50574 22.53254 22.60003 22.62805 22.65009 22.73866 31.32656 31.35540 41.40418 41.42923 41.43407 41.54150 191.58205 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 N N C C C C C C C H H H H H H H H 0.942105 -0.519671 -0.525340 -0.199429 -0.189742 -0.713999 0.025246 -0.185244 0.511082 -0.395670 -0.356431 0.410652 -0.362318 -0.805972 0.351121 0.255971 0.293903 0.276807 0.286037 0.226613 0.331742 0.342538 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 S O O O O N N C C C C C C C 0.942105 -0.519671 -0.525340 -0.199429 -0.189742 -0.039719 0.025246 -0.185244 0.511082 -0.044549 -0.100460 0.410652 -0.068416 -0.016516 0.00000 1.07509772e+00 1.93471190e+00 1.23704423e+00 1.82244412e+02 6.91544699e+00 1.42891194e+02 4.42195113e-01 -8.59874816e-01 7.44865098e+01 -7.9703 -2.7644 -0.0016 -0.0007 -0.0003 7.1119 50.2868 54.5070 108.2494 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 50.2632 54.5058 108.2473 117.6767 123.7335 150.4508 177.8077 195.6525 242.2905 244.8023 249.3230 285.4247 306.5199 333.1489 349.1714 386.1926 438.7865 449.4969 487.5810 525.7530 534.8121 615.2625 663.4638 692.6447 716.3011 753.8732 804.8862 815.6069 838.5661 851.4430 915.7347 963.0274 996.0439 999.4316 1011.2036 1055.6644 1069.0173 1098.3007 1142.8016 1203.7675 1220.5914 1260.7960 1354.9458 1388.8870 1406.3500 1408.2468 1455.4854 1458.9484 1479.3979 1538.0695 1579.2143 1603.4902 2989.6128 3071.3499 3107.9306 3152.4010 3158.5078 3185.1090 3354.4745 3517.5260 8.3439 10.7570 3.6311 4.5359 8.1284 1.1266 2.1853 5.9576 4.3784 10.0927 2.3187 2.9990 4.4262 6.2865 7.1651 6.2529 6.2055 3.3909 4.3628 5.7164 5.3736 7.2081 7.3449 6.4227 3.3479 7.2063 11.7068 1.6842 4.4959 1.3233 4.3911 1.3787 1.3611 1.5890 2.5167 1.5542 1.4741 2.9789 1.2434 3.6767 5.9494 1.4450 4.3423 6.7754 3.9586 1.3992 1.0757 2.6139 1.1227 1.0872 7.2229 7.3634 1.0374 1.0961 1.1006 1.0904 1.0921 1.0955 1.0418 1.0995 0.0124 0.0188 0.0251 0.0370 0.0733 0.0150 0.0407 0.1344 0.1514 0.3564 0.0849 0.1439 0.2450 0.4111 0.5147 0.5495 0.7039 0.4037 0.6111 0.9310 0.9056 1.6076 1.9049 1.8155 1.0121 2.4130 4.4685 0.6601 1.8627 0.5652 2.1695 0.7533 0.7956 0.9352 1.5162 1.0205 0.9925 2.1172 0.9568 3.1390 5.2223 1.3534 4.6969 7.7005 4.6129 1.6349 1.3427 3.2780 1.4477 1.5153 10.6131 11.1548 5.4627 6.0918 6.2634 6.3846 6.4194 6.5480 6.9066 8.0156 2.2447 0.9799 3.6429 1.0019 2.7449 2.1543 20.1369 4.1424 0.6719 7.8028 11.0511 4.5783 8.4541 5.4270 3.1463 22.3867 42.3474 26.1652 145.7034 3.9505 20.3176 5.0442 5.8971 3.7812 14.3641 16.1278 88.0594 45.8869 54.3136 22.3368 77.2265 18.8718 2.5396 2.4371 7.1460 13.1591 33.5049 21.9285 16.2651 191.3767 146.5709 1.1417 34.7482 65.8299 19.8171 31.6295 21.3272 11.3661 40.8102 28.5217 0.1160 37.1944 6.8635 1.4820 16.4597 4.8719 26.0587 2.7434 29.7179 25.2542 16 8 8 8 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