Gaussian 09 GINC-KIMIK2069 CBGUSER 000221128 EM64L-G09RevD.01 30-Nov-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 170.12279999999993 0 1 AuxInfo=1/0/N:10,9,11,8,7,6,5,2,3,4,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,9.1,10.1/rA:16SOO1O1O1NC3C3C3C3C3HHHHH/rB:s1;s1;s1;;s5;s1;s6s7;s7;s9;s6s10;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-789.inp" -scrdir="/scratch/" chk=000221128.chk nprocshared=4 mem=3GB #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 000221128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 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 (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 1 1 1 1 2 5 6 6 7 7 8 9 9 10 10 11 2 3 4 7 16 6 8 11 8 9 12 10 13 11 14 15 1.683 1.431 1.4363 1.7395 0.9706 1.2428 1.3913 1.398 1.3914 1.3916 1.1027 1.4036 1.0948 1.3879 1.0936 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 8 1 1 8 6 6 7 7 7 10 9 9 11 6 6 10 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 7 4 7 7 16 8 11 11 8 9 9 7 12 12 10 13 13 11 14 14 10 15 15 106.9094 104.147 99.0569 121.8572 110.3384 111.6617 116.4466 120.724 120.4017 118.8743 118.7793 119.8662 121.3541 120.1693 116.8304 122.999 118.3615 121.3242 120.3132 120.3374 120.2621 119.4005 120.9022 116.4148 122.683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 5 5 11 11 5 5 8 8 1 1 9 9 1 1 8 8 7 7 13 13 9 9 14 14 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 2 2 2 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 8 9 8 9 8 9 7 12 7 12 10 15 10 15 6 12 6 12 10 13 10 13 11 14 11 14 6 15 6 15 99.9893 -30.2164 -145.4085 94.6257 -85.128 -153.4611 26.7852 -14.6196 165.6267 179.8988 -0.5049 -0.1575 179.4387 179.8287 -0.1381 -0.1152 179.918 -179.353 1.0766 0.3969 -179.1735 179.3959 -0.9794 -0.3513 179.2734 0.0751 -179.9148 -179.5535 0.4565 0.1563 -179.879 -179.8536 0.111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3028 LenP2D= 10598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.59D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00191 0.01804 0.01810 0.01995 0.02038 0.02097 0.02127 0.02178 0.02187 0.03580 0.09780 0.11811 0.12299 0.15439 0.15684 0.15887 0.15974 0.16147 0.16988 0.18181 0.21907 0.23734 0.23952 0.24118 0.24946 0.25197 0.28188 0.33583 0.34236 0.34361 0.34505 0.42237 0.42575 0.45872 0.46196 0.47649 0.49195 0.53623 0.66127 0.83499 0.97637 RFO step: Lambda=-1.62334094D-08. 1 2 0.00016525 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.50345 3.05462 3.05430 3.55825 1.89311 2.50131 2.64496 2.64802 2.62891 2.65115 2.06111 2.67809 2.06404 2.64265 2.06577 2.06093 1.90687 1.90282 1.64755 2.11206 1.91069 1.92698 1.88509 2.10359 2.10863 2.07096 2.04066 2.06487 2.17740 2.07121 2.02573 2.18621 2.01188 2.12526 2.14598 2.11342 2.10369 2.06608 2.12145 1.98908 2.17265 1.21366 -1.12935 -3.10779 1.56577 -1.59889 -2.75896 0.35957 -0.39204 2.72648 3.13675 -0.01201 -0.00793 3.12650 3.13894 -0.00032 0.00045 -3.13881 3.12858 -0.00514 0.01171 -3.12201 -3.12359 0.00530 -0.00703 3.12185 -0.00102 -3.14143 -3.12974 0.01304 0.00416 -3.14002 -3.13860 0.00041 0.00004 -0.00007 0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00008 -0.00009 0.00002 -0.00010 0.00000 0.00006 -0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00014 0.00018 -0.00009 -0.00006 0.00012 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00005 0.00052 0.00057 0.00058 0.00020 0.00025 0.00003 0.00008 0.00004 0.00009 0.00006 0.00000 -0.00001 -0.00007 -0.00001 -0.00004 0.00006 0.00003 0.00001 0.00007 -0.00005 0.00002 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00005 0.00001 -0.00003 -0.00005 -0.00001 0.00000 0.00003 0.00010 -0.00003 0.00004 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00027 -0.00029 -0.00026 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00011 0.00001 -0.00002 0.00010 0.00001 0.00006 -0.00009 -0.00003 0.00012 -0.00001 0.00011 -0.00002 -0.00009 -0.00002 -0.00008 -0.00001 -0.00003 0.00008 -0.00010 0.00001 0.00011 0.00005 0.00001 -0.00005 0.00017 -0.00012 0.00006 -0.00012 0.00000 0.00010 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00017 -0.00012 -0.00005 0.00014 -0.00003 0.00000 -0.00002 -0.00004 0.00005 0.00008 -0.00006 -0.00002 -0.00002 0.00002 0.00001 0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00025 0.00028 0.00032 0.00018 0.00024 0.00003 0.00009 0.00006 0.00012 -0.00006 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00013 0.00006 0.00006 0.00000 -0.00009 -0.00005 -0.00003 0.00002 -0.00004 0.00003 -0.00008 -0.00002 0.00007 0.00004 0.00000 -0.00003 3.50362 3.05449 3.05436 3.55813 1.89311 2.50141 2.64491 2.64800 2.62892 2.65114 2.06110 2.67810 2.06404 2.64264 2.06577 2.06093 1.90675 1.90298 1.64743 2.11201 1.91083 1.92696 1.88509 2.10358 2.10859 2.07102 2.04074 2.06481 2.17738 2.07119 2.02575 2.18622 2.01191 2.12525 2.14595 2.11339 2.10368 2.06612 2.12143 1.98907 2.17268 1.21391 -1.12906 -3.10747 1.56595 -1.59865 -2.75893 0.35966 -0.39198 2.72661 3.13669 -0.01200 -0.00796 3.12653 3.13894 -0.00030 0.00042 -3.13882 3.12870 -0.00508 0.01177 -3.12201 -3.12369 0.00525 -0.00706 3.12187 -0.00106 -3.14140 -3.12982 0.01302 0.00423 -3.13998 -3.13859 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.000703 0.000165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.264568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 5 6 6 7 7 8 9 9 10 10 11 2 3 4 7 16 6 8 11 8 9 12 10 13 11 14 15 1.8539 1.6164 1.6163 1.8829 1.0018 1.3236 1.3997 1.4013 1.3912 1.4029 1.0907 1.4172 1.0922 1.3984 1.0932 1.0906 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 5 5 8 1 1 8 6 6 7 7 7 10 9 9 11 6 6 10 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 7 4 7 7 16 8 11 11 8 9 9 7 12 12 10 13 13 11 14 14 10 15 15 109.2557 109.0233 94.3979 121.0121 109.4745 110.4081 108.0077 120.5269 120.8155 118.6573 116.9214 118.3081 124.7559 118.6719 116.0659 125.2608 115.272 121.7682 122.9556 121.0899 120.5323 118.3777 121.55 113.9661 124.4837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 5 5 11 11 5 5 8 8 1 1 9 9 1 1 8 8 7 7 13 13 9 9 14 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 2 2 2 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 16 16 16 8 9 8 9 8 9 7 12 7 12 10 15 10 15 6 12 6 12 10 13 10 13 11 14 11 14 6 15 6 69.5376 -64.7068 -178.0635 89.7119 -91.6098 -158.0766 20.6017 -22.4622 156.2161 179.7224 -0.6879 -0.4545 179.1351 179.8482 -0.0183 0.0257 -179.8408 179.2543 -0.2942 0.6707 -178.8779 -178.9686 0.3034 -0.403 178.869 -0.0586 -179.9906 -179.321 0.7471 0.2383 -179.9097 -179.8283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.12279999999993 AuxInfo=1/0/N:10,9,11,8,7,6,5,2,3,4,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,9.1,10.1/rA:16SOO1O1O1NC3C3C3C3C3HHHHH/rB:s1;s1;s1;;s5;s1;s6s7;s7;s9;s6s10;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 1.682956 0.000000 1.431016 2.506217 0.000000 1.436340 2.465166 2.506114 0.000000 4.990069 5.535699 6.079766 5.060898 0.000000 4.001572 4.598849 4.986580 4.344718 1.242845 0.000000 1.739473 2.603797 2.608428 2.633123 3.547919 2.411984 0.000000 2.700437 3.424648 3.829469 2.959675 2.290700 1.391313 1.391436 0.000000 2.715375 3.339723 2.991598 3.890598 4.057630 2.814795 1.391621 2.426473 0.000000 4.009984 4.535538 4.376752 5.024400 3.553360 2.423529 2.400477 2.782764 1.403562 0.000000 4.505041 5.044616 5.192586 5.199290 2.292954 1.398004 2.765755 2.401806 2.421556 1.387863 0.000000 2.892398 3.583798 4.187066 2.599802 2.525414 2.129929 2.196198 1.102692 3.441297 3.884601 3.383870 0.000000 2.884608 3.406482 2.656189 4.242092 5.152392 3.909569 2.172406 3.423016 1.094807 2.172498 3.413577 4.357223 0.000000 4.885495 5.328775 5.029060 6.004083 4.436544 3.408274 3.398154 3.876264 2.170956 1.093606 2.147633 4.977835 2.507282 0.000000 5.600805 6.089489 6.270309 6.251774 2.516656 2.126749 3.861959 3.374556 3.433630 2.185089 1.097213 4.250655 4.344522 2.517383 0.000000 2.286751 0.970554 3.074184 2.585672 6.138371 5.315453 3.445440 4.088957 4.294240 5.476095 5.896033 4.016655 4.356261 6.290258 6.929312 0.000000 2.0389977 0.6662667 0.5619697 -14.17817 -9.98799 -9.98530 -9.98157 -9.96387 -9.95951 -7.97330 -5.99291 -5.99055 -5.98859 -1.14347 -1.09509 -1.01270 -0.97571 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74092 1.22755 0.97483 1.00639 1.17621 0.32043 1.80090 1.80149 1.79703 0.20786 0.20687 0.20897 0.76519 0.77003 0.71053 0.48305 0.20454 0.43457 1.13233 0.85949 0.93780 0.93485 1.20009 1.24423 1.01707 0.46601 0.49239 0.34050 1.13254 0.85899 0.96339 1.01288 1.18172 1.07779 1.15314 0.40565 0.33551 0.38783 1.13252 0.85903 0.95904 1.01394 1.22880 0.97503 1.21459 0.45057 0.26972 0.44100 1.13258 0.85903 0.97211 0.95936 1.16580 1.07359 1.10989 0.34077 0.28785 0.38947 1.15936 0.83079 0.87814 0.58762 1.01323 1.00722 1.02049 0.04680 0.04084 0.34262 1.17421 0.81394 0.75414 0.52049 0.86221 0.96217 0.85991 -0.09504 -0.09679 0.24746 1.17429 0.81409 0.75496 0.52204 0.80862 0.98335 0.81932 0.03810 0.17187 0.18418 1.17431 0.81415 0.75293 0.50806 0.93377 0.92959 0.77330 0.01664 0.08614 0.21099 1.17438 0.81415 0.76011 0.50304 0.92172 0.95309 0.75097 -0.07300 0.11111 0.22873 1.17436 0.81419 0.76580 0.47128 0.96674 0.82139 0.81192 0.14171 0.03676 0.20757 0.49533 0.18184 0.50567 0.20287 0.50994 0.23932 0.50375 0.20771 0.47324 0.11753 -1.6677 -2.6775 1.3998 3.4511 -75.5367 -71.8477 -71.9292 13.0663 7.8038 2.5011 -2.4322 1.2568 1.1753 13.0663 7.8038 2.5011 -38.6836 -8.7340 -3.6533 -21.8128 -14.6527 25.7131 -6.1408 15.2946 1.4798 7.0457 -1680.4309 -507.1746 -181.3087 144.9740 84.0165 34.7670 -4.9058 3.3741 0.9588 -432.4439 -292.7827 -128.7561 13.3573 8.3984 14.9257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:10,9,11,8,7,6,5,2,3,4,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,9.1,10.1/rA:16SOO1O1O1NC3C3C3C3C3HHHHH/rB:s1;s1;s1;;s5;s1;s6s7;s7;s9;s6s10;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 1.853944 0.000000 1.616434 2.833116 0.000000 1.616265 2.828928 2.813766 0.000000 5.163635 5.602586 6.408964 5.248762 0.000000 4.116848 4.640367 5.233297 4.512079 1.323634 0.000000 1.882943 2.741891 2.861426 2.877539 3.616308 2.400584 0.000000 2.802289 3.461409 4.084263 3.134443 2.364975 1.399655 1.391159 0.000000 2.831795 3.508418 3.139189 4.114363 4.187131 2.863513 1.402927 2.475637 0.000000 4.129628 4.671569 4.539107 5.227020 3.650186 2.443325 2.382058 2.804459 1.417182 0.000000 4.621563 5.124480 5.395995 5.377977 2.369784 1.401271 2.739163 2.409098 2.451688 1.398430 0.000000 2.979530 3.581420 4.459837 2.753236 2.556310 2.119015 2.208355 1.090691 3.482828 3.893751 3.374648 0.000000 2.962046 3.604007 2.706744 4.438340 5.279066 3.955439 2.185108 3.459724 1.092243 2.210313 3.455566 4.386637 0.000000 5.015320 5.495062 5.172438 6.214969 4.513707 3.417146 3.390810 3.896909 2.185742 1.093159 2.145632 4.985424 2.566852 0.000000 5.708066 6.151483 6.468242 6.403781 2.526227 2.096303 3.826932 3.358179 3.465960 2.207256 1.090599 4.210567 4.399446 2.536234 0.000000 2.364110 1.001789 3.080930 3.039262 6.498948 5.587478 3.651646 4.352123 4.417716 5.638238 6.117163 4.327709 4.382560 6.435038 7.148950 0.000000 1.7971330 0.6205687 0.5266315 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2995 LenP2D= 10383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.88D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -945.655929235217 -945.801969362407 -0.146040127191 -945.800493316136 0.001476046272 -942.669460679697 3.131032636439 -942.669407623315 0.000053056382 -942.910341737250 -0.240934113935 -943.329639451096 -0.419297713846 -933.958164670897 9.371474780199 -945.623125422944 -11.664960752047 -945.040268693920 0.582856729023 -946.063703157723 -1.023434463803 -946.010122616422 0.053580541301 -946.112351974107 -0.102229357685 -946.186562675545 -0.074210701438 -946.190299649776 -0.003736974231 -946.190973954558 -0.000674304782 -946.191019214311 -0.000045259753 -946.191029483600 -0.000010269290 -946.191030523204 -0.000001039603 -946.191030592047 -0.000000068844 -946.191030600776 -0.000000008729 -946.191030601423 -0.000000000647 -946.191030601571 -0.000000000148 -946.191030601591 -0.000000000020 -946.191030601577 0.000000000013 -946.191030602 25 9.446909264624e+02 -3.711603596423e+03 1.079728458132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56106509e-01 -1.05342880e+00 5.50724468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 -0.077921813 -0.018655070 0.084685871 -0.011986347 -0.025498211 0.057030523 0.093240389 -0.151071127 -0.095046169 0.037140394 0.192370183 -0.051670894 -0.057192904 0.071384108 0.003367930 0.040527320 -0.053475757 -0.002683910 -0.053717600 -0.004272520 0.001967878 0.014582932 0.008713497 0.000240013 0.010232972 -0.020080446 -0.001049183 -0.002366369 -0.004410030 -0.000297837 -0.006261609 -0.011134955 -0.000129714 -0.005733700 -0.006000848 0.000069177 0.000721579 0.001804736 -0.000141739 -0.000684162 0.000915954 0.000117160 0.004166648 0.005789553 0.000009695 0.015252272 0.013620932 0.003531200 0.192370183 0.049282367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.275090326418 -946.275106316522 -0.000015990103 -946.275103417617 0.000002898904 -946.275106553371 -0.000003135753 -946.275106605388 -0.000000052017 -946.275106632749 -0.000000027361 -946.275106638184 -0.000000005435 -946.275106638437 -0.000000000253 -946.275106638442 -0.000000000005 -946.275106638465 -0.000000000023 -946.275106638 10 9.429200801663e+02 -3.639693689093e+03 1.045345025332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.343945 -18.823938 -18.806986 -18.806952 -18.775499 -14.171485 -10.004231 -9.995109 -9.988245 -9.971824 -9.969173 -7.934368 -5.953904 -5.953052 -5.951587 -1.042468 -1.026223 -0.939850 -0.923324 -0.865963 -0.778334 -0.762702 -0.689026 -0.631554 -0.612016 -0.526271 -0.511084 -0.502622 -0.484726 -0.453653 -0.452034 -0.437134 -0.435433 -0.402519 -0.386403 -0.384316 -0.350500 -0.307458 -0.302510 -0.294882 -0.286068 -0.280140 -0.267666 -0.228222 -0.221952 -0.144105 -0.117713 -0.109803 -0.069113 -0.033803 -0.008737 0.026977 0.032651 0.068955 0.084208 0.103890 0.111606 0.116579 0.147133 0.170147 0.196259 0.225906 0.233902 0.264146 0.283425 0.291588 0.295775 0.301383 0.321922 0.329662 0.351270 0.361350 0.367979 0.384744 0.408741 0.419032 0.473650 0.481893 0.500446 0.539452 0.552362 0.564193 0.569474 0.575248 0.582416 0.586365 0.609114 0.654503 0.684155 0.698983 0.718396 0.742978 0.769220 0.771947 0.785604 0.803876 0.838627 0.851259 0.867245 0.898331 0.919273 0.954138 0.966444 0.996147 1.084574 1.138384 1.237942 1.275623 1.312379 1.349833 1.397378 1.559635 1.631333 4.981581 5.022670 5.052533 7.264581 22.249394 22.431348 22.536930 22.593688 22.669250 31.347738 41.332838 41.383237 41.423934 41.503367 191.493898 121.098408 29.119216 29.118271 29.118270 29.118987 22.046523 15.952878 15.953651 15.954918 15.955529 15.954958 18.408051 17.470681 17.476472 17.477458 2.343946 2.587133 2.778427 2.870944 1.939450 2.057587 1.788276 2.351979 1.724162 2.147713 1.460988 1.561416 2.026277 2.021131 1.387280 1.399272 2.132067 2.605875 1.686920 1.656981 2.163784 1.314221 2.099056 1.602686 2.105276 2.155083 2.331125 2.481559 2.435319 2.019837 3.294778 2.174333 1.908544 2.736477 2.905237 3.012279 1.942171 1.499876 2.046415 1.557957 1.654910 2.205180 1.525143 1.260522 1.685649 1.397077 1.336553 1.450938 1.480006 1.472835 1.462311 2.092016 1.426704 2.233561 2.353365 1.639554 2.123000 2.178639 2.185006 2.130730 2.321874 2.647536 2.515580 2.775431 2.900643 2.559109 2.050947 2.484030 2.367232 2.349979 2.522398 2.382693 2.471250 2.509275 2.766264 2.696313 2.479194 2.697367 2.537875 2.733715 2.297398 2.970484 2.749769 2.760079 2.915527 2.877616 3.021100 3.035680 2.833344 2.782867 2.780047 3.238422 4.406651 3.082895 4.858071 3.492680 4.804266 5.054124 13.806266 13.872481 13.879456 29.702089 57.403930 57.405167 57.401120 57.399321 57.387881 80.070902 105.861158 105.856171 105.853328 105.847377 495.298026 9.429200801663D+02 PT1104.500S 2017-11-30T16:27:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N C C C C C H H H H H 1.162630 -0.624757 -0.509448 -0.544229 -0.290464 0.072889 -0.002695 -0.270832 -0.199880 -0.144288 -0.211722 0.322831 0.291455 0.250738 0.288545 0.409227 0.00000 -14.17148 -10.00423 -9.99511 -9.98825 -9.97182 -9.96917 -7.93437 -5.95390 -5.95305 -5.95159 -1.04247 -1.02622 -0.93985 -0.92332 -0.86596 -0.77833 -0.76270 -0.68903 -0.63155 -0.61202 -0.52627 -0.51108 -0.50262 -0.48473 -0.45365 -0.45203 -0.43713 -0.43543 -0.40252 -0.38640 -0.38432 -0.35050 -0.30746 -0.30251 -0.29488 -0.28607 -0.28014 -0.26767 -0.22822 -0.22195 -0.14410 -0.11771 -0.10980 -0.06911 -0.03380 -0.00874 0.02698 0.03265 0.06896 0.08421 0.10389 0.11161 0.11658 0.14713 0.17015 0.19626 0.22591 0.23390 0.26415 0.28343 0.29159 0.29577 0.30138 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22731 0.97819 1.00475 1.16799 0.53600 1.79801 1.79680 1.79488 0.20910 0.20758 0.21017 0.71143 0.71321 0.66015 0.51034 0.26121 0.47101 1.13266 0.85919 0.96578 0.95895 1.08130 1.32311 0.93214 0.37961 0.56590 0.36416 1.13290 0.85883 0.98610 1.01372 1.15334 0.96522 1.13369 0.45164 0.35576 0.43917 1.13290 0.85883 0.98623 1.01458 1.23433 0.86635 1.15094 0.49076 0.30409 0.44757 1.13276 0.85891 0.98267 0.97088 1.12694 1.03193 1.12331 0.35758 0.30706 0.41777 1.15946 0.83078 0.87364 0.63389 0.99449 0.99351 1.01012 0.05436 0.05445 0.35367 1.17444 0.81393 0.75593 0.56118 0.78809 0.94935 0.84505 -0.06183 -0.10202 0.25171 1.17433 0.81411 0.76143 0.50270 0.80310 0.99004 0.81104 0.02818 0.16904 0.17892 1.17435 0.81417 0.75549 0.51840 0.92828 0.92391 0.77082 0.02544 0.07981 0.21583 1.17440 0.81418 0.76065 0.50810 0.91261 0.94977 0.75193 -0.07001 0.11752 0.23209 1.17438 0.81421 0.76842 0.47017 0.97110 0.81493 0.80391 0.13972 0.03086 0.20417 0.49903 0.16989 0.50394 0.19618 0.50929 0.23761 0.50598 0.20267 0.47175 0.13820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N C C C C C H H H H H 1.000801 -0.562797 -0.490372 -0.486582 -0.309820 0.041623 0.024168 -0.232876 -0.206518 -0.151238 -0.191858 0.331088 0.299875 0.253097 0.291355 0.390053 0.00000 -4.40366880e-01 -1.42202195e+00 5.11339147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1193 -3.6144 1.2997 4.0008 -74.3562 -72.4373 -73.6378 12.0271 9.0066 1.3729 -0.8791 1.0398 -0.1607 12.0271 9.0066 1.3729 -27.2631 -14.0638 -5.5101 -23.6193 -22.7527 31.6428 -6.8413 8.8514 0.7747 3.7280 -1758.0473 -546.5639 -218.9173 141.5270 122.0715 31.9807 -3.9589 8.2169 -6.3919 -463.8477 -310.4069 -143.5400 4.6416 9.9427 2.5376 0 -946.2751066 9.758E-9 2.465E-5 -0.6535772,0.7730493,-0.1194722,8.9418544,6.6961685,1.0207185 C01 [X(C5H5N1O4S1)] -0.4403669 -1.422022 0.5113391 @ 0.000015882 -0.000087199 -0.000059098 0.000000347 -0.000004626 0.000036396 -0.000026553 0.000054398 0.000037036 0.000003821 0.000021927 -0.000019723 -0.000035060 0.000040590 -0.000004698 0.000051514 -0.000059769 -0.000007822 0.000004723 0.000008600 0.000006169 -0.000016443 0.000007787 -0.000004848 0.000009880 0.000011509 0.000003847 -0.000009313 -0.000008123 0.000001689 -0.000000145 0.000015031 0.000004003 0.000000316 -0.000001662 -0.000007254 -0.000000771 -0.000003427 0.000007668 0.000003140 -0.000000822 0.000007596 0.000000939 -0.000000737 -0.000000058 -0.000002276 0.000006523 -0.000000903 170.12279999999993 AuxInfo=1/0/N:10,9,11,8,7,6,5,2,3,4,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,9.1,10.1/rA:16SOO1O1O1NC3C3C3C3C3HHHHH/rB:s1;s1;s1;;s5;s1;s6s7;s7;s9;s6s10;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000221128 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H5NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.12279999999993 0 1 AuxInfo=1/0/N:10,9,11,8,7,6,5,2,3,4,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,9.1,10.1/rA:16SOO1O1O1NC3C3C3C3C3HHHHH/rB:s1;s1;s1;;s5;s1;s6s7;s7;s9;s6s10;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1491.inp" -scrdir="/scratch/" chk=000221128-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 000221128 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000078 0.000025 0.048674 0.014915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.637919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.1534922115 128 296 128 45 45 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:10,9,11,8,7,6,5,2,3,4,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,9.1,10.1/rA:16SOO1O1O1NC3C3C3C3C3HHHHH/rB:s1;s1;s1;;s5;s1;s6s7;s7;s9;s6s10;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 1.853943 0.000000 1.616434 2.833116 0.000000 1.616265 2.828927 2.813766 0.000000 5.163635 5.602585 6.408964 5.248762 0.000000 4.116847 4.640367 5.233297 4.512079 1.323634 0.000000 1.882943 2.741891 2.861427 2.877540 3.616307 2.400584 0.000000 2.802289 3.461409 4.084264 3.134444 2.364974 1.399654 1.391159 0.000000 2.831796 3.508418 3.139190 4.114364 4.187130 2.863512 1.402927 2.475637 0.000000 4.129628 4.671569 4.539107 5.227020 3.650186 2.443325 2.382058 2.804459 1.417181 0.000000 4.621563 5.124480 5.395995 5.377977 2.369783 1.401271 2.739162 2.409097 2.451688 1.398430 0.000000 2.979530 3.581420 4.459837 2.753236 2.556310 2.119015 2.208355 1.090692 3.482829 3.893751 3.374648 0.000000 2.962045 3.604007 2.706744 4.438340 5.279066 3.955439 2.185108 3.459724 1.092243 2.210313 3.455566 4.386637 0.000000 5.015319 5.495062 5.172438 6.214969 4.513706 3.417145 3.390809 3.896909 2.185741 1.093158 2.145632 4.985423 2.566852 0.000000 5.708066 6.151483 6.468243 6.403781 2.526226 2.096303 3.826932 3.358179 3.465960 2.207257 1.090600 4.210567 4.399447 2.536234 0.000000 2.364110 1.001790 3.080930 3.039262 6.498948 5.587478 3.651647 4.352124 4.417716 5.638238 6.117163 4.327709 4.382560 6.435038 7.148951 0.000000 C5H5NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:10,9,11,8,7,6,5,2,3,4,1/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,7.1,9.1,10.1/rA:16SOO1O1O1NC3C3C3C3C3HHHHH/rB:s1;s1;s1;;s5;s1;s6s7;s7;s9;s6s10;s8;s9;s10;s11;s2;/rC:;;;;;;;;;;;;;;;; 1.7971332 0.6205687 0.5266315 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= 3240 NPrTT= 16535 LenC2= 2995 LenP2D= 10383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.88D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -945.676520836228 -945.677453031644 -0.000932195416 -945.231862821353 0.445590210290 -942.604814475770 2.627048345583 -942.604739561500 0.000074914270 -942.150098696327 0.454640865173 -941.254876828677 0.895221867650 -915.980693130291 25.274183698386 -943.298807737094 -27.318114606803 -943.817809883237 -0.519002146143 -945.621153071393 -1.803343188157 -945.844189396936 -0.223036325542 -945.968212665371 -0.124023268436 -946.238431327124 -0.270218661752 -946.239739080632 -0.001307753508 -946.267886149664 -0.028147069032 -946.274879739125 -0.006993589461 -946.275079884101 -0.000200144976 -946.275110318371 -0.000030434270 -946.275118675724 -0.000008357354 -946.275119431220 -0.000000755495 -946.275119701821 -0.000000270601 -946.275119719544 -0.000000017723 -946.275119721303 -0.000000001760 -946.275119721359 -0.000000000056 -946.275119721373 -0.000000000014 -946.275119721379 -0.000000000006 -946.275119721 27 9.429199594600e+02 -3.639693509618e+03 1.045344938225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163167. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.32D-15 1.96D-09 XBig12= 4.46D+02 1.30D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.32D-15 1.96D-09 XBig12= 2.47D+02 3.66D+00. 48 vectors produced by pass 2 Test12= 7.32D-15 1.96D-09 XBig12= 1.78D+00 1.61D-01. 48 vectors produced by pass 3 Test12= 7.32D-15 1.96D-09 XBig12= 2.14D-03 6.72D-03. 46 vectors produced by pass 4 Test12= 7.32D-15 1.96D-09 XBig12= 7.15D-07 9.80D-05. 9 vectors produced by pass 5 Test12= 7.32D-15 1.96D-09 XBig12= 1.05D-10 1.17D-06. 3 vectors produced by pass 6 Test12= 7.32D-15 1.96D-09 XBig12= 1.66D-14 2.28D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 250 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.634 -8.592 112.410 1.160 0.232 58.090 300.032 -89.445 359.885 18.405 3.374 136.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT431.200S 2017-11-30T16:29:39.000+01:00 -88.34395 -18.82394 -18.80699 -18.80696 -18.77550 -14.17149 -10.00423 -9.99511 -9.98825 -9.97182 -9.96917 -7.93437 -5.95391 -5.95306 -5.95159 -1.04247 -1.02622 -0.93985 -0.92333 -0.86596 -0.77833 -0.76270 -0.68903 -0.63155 -0.61202 -0.52627 -0.51108 -0.50262 -0.48473 -0.45366 -0.45203 -0.43713 -0.43544 -0.40252 -0.38640 -0.38432 -0.35050 -0.30746 -0.30251 -0.29488 -0.28607 -0.28014 -0.26767 -0.22822 -0.22195 -0.14411 -0.11771 -0.10980 -0.06911 -0.03381 -0.00875 0.02698 0.03265 0.06895 0.08421 0.10389 0.11161 0.11658 0.14713 0.17015 0.19626 0.22588 0.23391 0.26413 0.28342 0.29159 0.29578 0.30135 0.32192 0.32965 0.35127 0.36134 0.36798 0.38474 0.40874 0.41902 0.47364 0.48188 0.50044 0.53945 0.55236 0.56418 0.56947 0.57524 0.58242 0.58636 0.60912 0.65450 0.68415 0.69899 0.71840 0.74299 0.76922 0.77196 0.78557 0.80387 0.83863 0.85126 0.86724 0.89833 0.91927 0.95411 0.96645 0.99616 1.08457 1.13838 1.23794 1.27562 1.31238 1.34982 1.39736 1.55962 1.63133 4.98159 5.02266 5.05252 7.26457 22.24939 22.43135 22.53693 22.59369 22.66925 31.34774 41.33284 41.38323 41.42393 41.50337 191.49389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N C C C C C H H H H H 1.000692 -0.562768 -0.490334 -0.486563 -0.309822 0.041642 0.024201 -0.232923 -0.206495 -0.151225 -0.191879 0.331096 0.299869 0.253102 0.291353 0.390054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O N C C C C C 1.000692 -0.172714 -0.490334 -0.486563 -0.309822 0.041642 0.024201 0.098174 0.093374 0.101877 0.099474 0.00000 4.11608903e-01 1.39677491e+00 5.97507818e-01 1.37633944e+02 -8.59199788e+00 1.12409785e+02 1.15993539e+00 2.32408783e-01 5.80902526e+01 -13.1043 -0.0027 -0.0022 -0.0019 5.2470 9.6265 29.8893 101.6062 122.8182 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 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 29.4240 101.6046 122.8157 176.1073 199.0319 216.8432 236.8481 265.9937 327.2709 333.0419 423.8091 444.2111 477.4402 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