Gaussian 09 GINC-KIMIK2034 CBGUSER 000078628 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 126.0471 0 1 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3)(6,7)/CRV:4.3,8.1/rA:18OOOO1NCCC3CHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s4s5;s1;s6;s6;s7;s7;s2;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2153.inp" -scrdir="/scratch/" chk=000078628.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 9 9 9 8 9 6 14 7 15 8 6 7 8 10 11 12 13 16 17 18 1.3705 1.4323 1.4191 0.9721 1.4194 0.9723 1.2297 1.4614 1.4591 1.4006 1.0935 1.0944 1.0942 1.0944 1.0932 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 6 6 7 2 2 2 5 5 10 3 3 3 5 5 12 1 1 4 1 1 1 16 16 17 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 14 15 7 8 8 5 10 11 10 11 11 5 12 13 12 13 13 4 5 5 16 17 18 17 18 18 116.1097 106.8028 107.0282 117.2804 121.3631 121.3565 109.529 108.683 109.222 111.5304 109.6609 108.1732 109.2894 108.2729 110.1156 109.5611 110.0475 109.526 123.1464 112.519 124.3333 108.0775 110.2181 110.2266 108.7255 108.7379 110.7858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 14 14 14 15 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 9 6 6 6 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 5 16 17 18 5 10 11 5 12 13 2 10 11 2 10 11 3 12 13 3 12 13 1 4 1 4 -0.0029 179.5967 -179.9896 61.3188 -61.2782 -51.8477 70.2249 -171.9626 -179.8702 -60.587 59.1345 -89.2678 150.3802 30.5785 90.731 -29.6211 -149.4227 -90.6903 150.8268 30.3463 89.3109 -29.172 -149.6525 0.4082 -179.9978 -179.5931 0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2533 LenP2D= 9133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.44D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00425 0.00618 0.00814 0.01272 0.01427 0.01972 0.02060 0.06866 0.06911 0.07071 0.07516 0.07825 0.10240 0.10731 0.11821 0.12217 0.13618 0.14324 0.15049 0.16038 0.16079 0.16420 0.16639 0.22823 0.23067 0.23739 0.24362 0.24953 0.25751 0.31076 0.34232 0.34272 0.34342 0.34369 0.34406 0.34463 0.35334 0.35634 0.38329 0.39209 0.41341 0.43960 0.46284 0.49960 0.53043 0.53384 0.91295 RFO step: Lambda=-1.83077384D-08. 1 2 0.00111844 0.00000092 0.00000090 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.67432 2.79702 2.75072 1.87550 2.79074 1.87358 2.37103 2.79049 2.73662 2.62276 2.08703 2.07652 2.08785 2.09683 2.07755 2.08376 2.08349 1.99648 1.87473 1.90762 2.08209 2.11850 2.08259 1.97940 1.93901 1.85044 1.89542 1.87782 1.92016 1.87249 1.94739 1.91977 1.88572 1.90451 1.93223 2.15506 1.91240 2.21524 1.82874 1.92595 1.92462 1.94047 1.93718 1.90611 -0.06202 3.11091 -3.13703 1.05593 -1.05137 -1.22749 0.91324 2.99902 -3.13904 -1.07678 1.07465 -1.84864 2.26989 0.19207 1.29593 -0.86873 -2.94655 -1.22497 2.95635 0.85437 1.91372 -0.18815 -2.29013 -0.07683 3.09747 3.06774 -0.04115 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 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 -0.00014 -0.00017 -0.00018 -0.00006 0.00006 0.00000 -0.00002 0.00007 -0.00011 0.00005 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00007 0.00015 0.00001 -0.00003 -0.00001 0.00004 -0.00005 0.00014 0.00003 -0.00006 0.00001 -0.00008 0.00000 -0.00003 -0.00002 0.00004 0.00003 -0.00002 0.00001 0.00008 -0.00009 0.00007 0.00004 0.00006 -0.00011 -0.00007 0.00002 0.00040 0.00033 0.00060 0.00067 0.00058 -0.00055 -0.00055 -0.00055 0.00058 0.00061 0.00055 -0.00027 -0.00038 -0.00026 0.00015 0.00005 0.00016 -0.00018 -0.00017 -0.00019 -0.00060 -0.00059 -0.00061 0.00048 0.00040 0.00090 0.00083 0.00000 0.00001 -0.00002 0.00003 0.00009 0.00003 0.00008 0.00007 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 -0.00003 0.00004 0.00005 -0.00009 0.00004 0.00000 0.00002 -0.00006 -0.00006 0.00005 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00007 0.00008 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00006 -0.00009 0.00010 0.00017 0.00094 0.00092 0.00101 -0.00025 -0.00029 -0.00022 0.00104 0.00108 0.00104 -0.00026 -0.00025 -0.00024 -0.00008 -0.00007 -0.00006 -0.00022 -0.00024 -0.00027 -0.00039 -0.00041 -0.00044 -0.00021 -0.00013 -0.00004 0.00004 -0.00014 -0.00016 -0.00020 -0.00003 0.00015 0.00002 0.00005 0.00014 -0.00008 0.00007 0.00001 0.00003 0.00001 0.00000 0.00002 0.00004 0.00001 0.00006 0.00018 -0.00002 0.00001 0.00004 -0.00005 -0.00001 0.00014 0.00006 -0.00012 -0.00005 -0.00003 0.00000 -0.00003 -0.00008 0.00008 0.00006 -0.00002 -0.00006 0.00016 -0.00010 0.00005 0.00004 0.00009 -0.00008 -0.00001 -0.00007 0.00050 0.00050 0.00153 0.00158 0.00159 -0.00080 -0.00084 -0.00077 0.00161 0.00169 0.00159 -0.00053 -0.00062 -0.00050 0.00007 -0.00002 0.00010 -0.00040 -0.00041 -0.00046 -0.00099 -0.00100 -0.00105 0.00027 0.00027 0.00087 0.00087 2.67418 2.79687 2.75052 1.87547 2.79089 1.87361 2.37108 2.79062 2.73654 2.62283 2.08704 2.07655 2.08786 2.09683 2.07757 2.08379 2.08350 1.99654 1.87490 1.90760 2.08210 2.11854 2.08254 1.97939 1.93915 1.85050 1.89530 1.87777 1.92014 1.87249 1.94737 1.91970 1.88580 1.90457 1.93221 2.15500 1.91256 2.21514 1.82879 1.92599 1.92471 1.94038 1.93717 1.90604 -0.06152 3.11141 -3.13550 1.05751 -1.04978 -1.22829 0.91240 2.99826 -3.13742 -1.07509 1.07624 -1.84917 2.26927 0.19157 1.29600 -0.86875 -2.94645 -1.22537 2.95594 0.85391 1.91272 -0.18915 -2.29118 -0.07656 3.09774 3.06861 -0.04028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.003944 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.049905e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 5 5 5 6 6 7 7 9 9 9 8 9 6 14 7 15 8 6 7 8 10 11 12 13 16 17 18 1.4152 1.4801 1.4556 0.9925 1.4768 0.9915 1.2547 1.4767 1.4482 1.3879 1.1044 1.0988 1.1048 1.1096 1.0994 1.1027 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 7 6 6 7 2 2 2 5 5 10 3 3 3 5 5 12 1 1 4 1 1 1 16 16 17 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 9 14 15 7 8 8 5 10 11 10 11 11 5 12 13 12 13 13 4 5 5 16 17 18 17 18 18 114.3901 107.4139 109.2988 119.295 121.3811 119.3237 113.4113 111.097 106.0226 108.5995 107.5913 110.0173 107.2857 111.5775 109.995 108.0439 109.1204 110.7085 123.4759 109.5727 126.9237 104.7792 110.3487 110.2726 111.1806 110.9922 109.212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 14 14 14 15 15 15 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 9 9 9 6 6 6 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 5 16 17 18 5 10 11 5 12 13 2 10 11 2 10 11 3 12 13 3 12 13 1 4 1 -3.5535 178.2421 -179.7386 60.5001 -60.2393 -70.33 52.3249 171.8312 -179.8535 -61.695 61.5729 -105.9192 130.0554 11.0048 74.251 -49.7744 -168.825 -70.1855 169.3867 48.9519 109.6478 -10.78 -131.2147 -4.4018 177.4718 175.7685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3)(6,7)/CRV:4.3,8.1/rA:18OOOO1NCCC3CHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s4s5;s1;s6;s6;s7;s7;s2;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.262466 0.000000 4.335646 4.248490 0.000000 2.287615 4.309531 3.422260 0.000000 2.304350 2.352918 2.347731 2.327316 0.000000 2.686119 1.419146 3.205035 3.643058 1.461396 0.000000 3.676609 3.195312 1.419380 2.862664 1.459088 2.493849 0.000000 1.370469 3.218818 3.200798 1.229673 1.400570 2.495559 2.493453 0.000000 1.432262 4.591280 5.447971 2.685438 3.618439 4.116916 4.867700 2.378497 0.000000 2.332096 2.050338 3.877119 3.870857 2.122339 1.093488 3.379070 2.658289 3.668413 0.000000 3.675391 2.057759 2.962302 4.384333 2.099912 1.094408 2.585437 3.340787 5.096311 1.771987 0.000000 3.942667 3.857830 2.045924 2.540284 2.096487 3.363774 1.094191 2.619956 4.921247 4.200260 3.629669 0.000000 4.373878 2.949694 2.069005 3.842527 2.102714 2.590289 1.094393 3.343477 5.658324 3.639323 2.439680 1.787576 0.000000 2.795118 0.972149 4.626594 3.927310 2.443325 1.938217 3.453597 2.899152 3.977459 2.343322 2.843263 3.890745 3.400055 0.000000 5.237504 4.923004 0.972300 4.089682 3.178147 4.020799 1.941208 4.030642 6.317035 4.780121 3.675337 2.277294 2.295324 5.329937 0.000000 2.053815 4.906755 6.293366 3.757060 4.358083 4.541285 5.713763 3.284967 1.093194 3.889284 5.520043 5.874999 6.418578 4.285562 7.201755 0.000000 2.081309 4.871192 5.836025 2.686675 3.972008 4.628293 5.084326 2.679740 1.094194 4.373496 5.660192 4.926013 5.844459 4.113210 6.622778 1.777738 0.000000 2.081332 5.340112 5.399010 2.686248 3.967784 4.625069 5.077216 2.679525 1.094087 4.160888 5.485892 5.099384 5.994735 4.838000 6.250105 1.777790 1.801099 0.000000 2.0437750 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 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-1.5679 17.8992 3.0695 -2.8773 18.9791 1.2824 3.6851 -5.0276 -3.7659 -12.7717 -762.4023 -607.6375 -131.4587 -60.4793 -14.2617 -63.8862 -2.0513 4.0526 -4.2846 -226.7364 -187.0271 -107.1499 8.2505 3.2932 2.9798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3)(6,7)/CRV:4.3,8.1/rA:18OOOO1NCCC3CHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s4s5;s1;s6;s6;s7;s7;s2;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.941900 0.000000 4.449062 4.292253 0.000000 2.352836 4.343537 3.732163 0.000000 2.290203 2.451007 2.355636 2.364915 0.000000 2.633826 1.455618 3.037309 3.686938 1.476662 0.000000 3.652574 3.455774 1.476799 2.863053 1.448156 2.523962 0.000000 1.415189 3.169375 3.344842 1.254693 1.387905 2.498248 2.447879 0.000000 1.480121 4.300827 5.659098 2.736128 3.641169 4.110522 4.875126 2.433819 0.000000 2.481746 2.120340 3.499775 3.924892 2.107264 1.104407 3.291059 2.721862 3.839377 0.000000 3.707667 2.051648 2.711882 4.445000 2.090164 1.098845 2.536168 3.368190 5.182085 1.804993 0.000000 3.863377 4.230235 2.145157 2.382875 2.075814 3.425813 1.104841 2.484288 4.838345 4.120766 3.606916 0.000000 4.280031 3.307156 2.129028 3.732427 2.093089 2.721442 1.109593 3.231377 5.575837 3.703644 2.481725 1.821778 0.000000 2.367757 0.992474 4.856521 4.123050 2.709571 1.992115 3.933451 2.972609 3.558965 2.321412 2.866910 4.538504 3.957104 0.000000 5.361380 5.091691 0.991458 4.374748 3.220188 3.931040 2.032667 4.168745 6.530487 4.464145 3.478302 2.430442 2.408994 5.710609 0.000000 2.056603 4.473205 6.436956 3.804953 4.346576 4.483464 5.691916 3.321194 1.099392 4.064595 5.570967 5.785013 6.312227 3.611281 7.355612 0.000000 2.131131 4.679048 6.054875 2.695382 3.999457 4.659935 5.075396 2.722178 1.102677 4.611934 5.717001 4.850762 5.698947 3.922706 6.844198 1.816747 0.000000 2.130069 5.065730 5.658012 2.733844 3.978854 4.591943 5.088256 2.719015 1.102535 4.197912 5.594033 4.967667 5.945117 4.433327 6.501842 1.814581 1.797664 0.000000 2.0795352 1.2196729 0.8465412 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2532 LenP2D= 9118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.60D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -512.608950842434 -512.504536302977 0.104414539457 -512.770758532384 -0.266222229407 -512.792249174781 -0.021490642397 -512.837127573557 -0.044878398776 -512.840058443120 -0.002930869563 -512.840247790481 -0.000189347362 -512.840266648567 -0.000018858085 -512.840267803126 -0.000001154559 -512.840283389402 -0.000015586277 -512.840283452342 -0.000000062940 -512.840283467789 -0.000000015447 -512.840283485912 -0.000000018122 -512.840283492454 -0.000000006542 -512.840283492607 -0.000000000153 -512.840283492608 -0.000000000001 -512.840283492618 -0.000000000010 -512.840283493 17 5.112024627204e+02 -2.196084424343e+03 6.762074122140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18329616. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05429086e-01 -1.58671190e-01 2.37639364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009049096 -0.031308735 -0.010109425 -0.020636888 -0.024357698 0.011763508 -0.000946991 0.005853879 -0.030299806 0.007384706 0.035131996 0.017162552 -0.001937854 -0.000615997 -0.006687068 0.004632498 0.009563273 -0.012806635 0.021729546 -0.003923339 0.013836572 -0.028269696 -0.003953944 -0.005447403 0.018549212 0.005350692 0.000368995 0.005911536 0.006392675 -0.006635115 -0.005438880 -0.001816715 0.002796309 0.007067246 0.000453256 0.010174949 -0.001504940 -0.011762099 0.004309817 0.014101635 -0.002998757 0.009727926 -0.014331855 0.012174878 -0.000393645 -0.001449528 -0.006626285 -0.002793666 0.002549120 0.005244882 0.005101832 0.001640229 0.007198039 -0.000069696 0.035131996 0.012456304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.854207746541 -512.854227060448 -0.000019313907 -512.854226191993 0.000000868455 -512.854227493296 -0.000001301304 -512.854227503729 -0.000000010432 -512.854227511567 -0.000000007838 -512.854227512712 -0.000000001145 -512.854227512791 -0.000000000079 -512.854227512791 0.000000000000 -512.854227513 9 5.106437169331e+02 -2.185823849377e+03 6.715134207706e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18328948. IVT= 54874 IEndB= 54874 NGot= 939524096 MDV= 922143782 LenX= 922143782 LenY= 922131677 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= 5886 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 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 -18.813904 -18.769970 -18.762106 -18.755105 -14.044149 -10.052392 -9.989631 -9.982239 -9.957197 -1.017658 -0.947365 -0.938246 -0.931620 -0.859739 -0.681344 -0.650000 -0.616763 -0.514627 -0.496229 -0.479453 -0.469502 -0.435599 -0.425697 -0.407430 -0.401418 -0.379374 -0.376332 -0.366524 -0.323240 -0.304344 -0.292141 -0.260703 -0.242416 -0.236791 -0.230195 -0.223988 -0.024499 0.022957 0.039051 0.070716 0.087067 0.096407 0.100548 0.118020 0.125926 0.133867 0.146040 0.166651 0.168493 0.188308 0.197430 0.207394 0.222289 0.231222 0.257172 0.269321 0.289862 0.306815 0.318507 0.330391 0.342658 0.364666 0.370334 0.406414 0.421361 0.485042 0.555294 0.586709 0.616291 0.630549 0.641978 0.664087 0.700295 0.723146 0.746268 0.775931 0.790107 0.814943 0.839582 0.840490 0.863280 0.890356 0.927616 0.933562 0.952972 0.992989 1.011668 1.054604 1.061927 1.081470 1.112578 1.124169 1.189472 1.278703 1.384456 1.639472 1.648027 1.692778 1.739905 22.333493 22.463782 22.491366 22.508821 31.481724 41.463753 41.481415 41.502793 41.538158 29.116750 29.118882 29.118544 29.117530 22.045228 15.959494 15.960961 15.960910 15.958826 2.399522 2.406421 2.621081 2.708749 2.276222 1.694471 1.756736 1.747801 1.811912 1.664052 1.500775 1.522059 1.612171 1.364448 1.455702 1.907503 1.439219 1.831009 1.426660 2.041070 2.210676 2.190439 2.285810 2.331896 2.163856 2.369215 2.225257 2.330170 1.891275 1.599670 1.868244 1.566792 1.747245 1.810770 1.560596 1.540728 1.830573 2.029317 1.131247 1.322011 1.658289 1.937828 1.905154 1.242355 1.531861 1.662687 1.709897 2.197375 2.005190 1.908654 1.710495 2.076539 2.072489 1.465400 2.190909 1.576317 3.203847 2.910978 2.480860 2.286307 2.561445 2.465308 2.336499 2.696003 2.645176 2.624052 2.680685 2.717043 2.804010 2.767128 2.880680 3.025030 2.963861 2.761300 2.926488 2.829577 2.597360 2.770347 2.708374 2.628758 2.635472 2.682930 2.686154 2.869611 3.384915 4.108644 4.726796 5.009687 5.187470 4.853367 57.393926 57.392429 57.393923 57.391906 80.075258 105.853684 105.851464 105.848292 105.842913 5.106437169331D+02 PT861S 2017-06-13T08:43:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C H H H H H H H H H -0.281254 -0.412787 -0.413027 -0.256383 -0.160770 -0.335145 -0.324929 0.320154 -0.506301 0.244550 0.242158 0.237148 0.226847 0.349217 0.350949 0.234643 0.238899 0.246033 0.00000 -10.05239 -9.98963 -9.98224 -9.95720 -1.01766 -0.94737 -0.93825 -0.93162 -0.85974 -0.68134 -0.65000 -0.61676 -0.51463 -0.49623 -0.47945 -0.46950 -0.43560 -0.42570 -0.40743 -0.40142 -0.37937 -0.37633 -0.36652 -0.32324 -0.30434 -0.29214 -0.26070 -0.24242 -0.23679 -0.23020 -0.22399 -0.02450 0.02296 0.03905 0.07072 0.08707 0.09641 0.10055 0.11802 0.12593 0.13387 0.14604 0.16665 0.16849 0.18831 0.19743 0.20739 0.22229 0.23122 0.25717 0.26932 0.28986 0.30682 0.31851 0.33039 0.34266 0.36467 0.37033 0.40641 0.42136 0.48504 0.55529 0.58671 0.61629 0.63055 0.64198 0.66409 0.70029 0.72315 0.74627 0.77593 0.79011 0.81494 0.83958 0.84049 0.86328 0.89036 0.92762 0.93356 0.95297 0.99299 1.01167 1.05460 1.06193 1.08147 1.11258 1.12417 1.18947 1.27870 1.38446 1.63947 1.64803 1.69278 1.73990 22.33349 22.46378 22.49137 22.50882 31.48172 41.46375 41.48141 41.50279 41.53816 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 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 -18.81390 -18.76997 -18.76211 -18.75511 -14.04415 -10.05239 -9.98963 -9.98224 -9.95720 -1.01766 -0.94737 -0.93825 -0.93162 -0.85974 -0.68134 -0.65000 -0.61676 -0.51463 -0.49623 -0.47945 -0.46950 -0.43560 -0.42570 -0.40743 -0.40142 -0.37937 -0.37633 -0.36652 -0.32324 -0.30434 -0.29214 -0.26070 -0.24242 -0.23679 -0.23020 -0.22399 -0.02450 0.02296 0.03905 0.07072 0.08707 0.09641 0.10055 0.11802 0.12593 0.13387 0.14604 0.16665 0.16849 0.18831 0.19743 0.20739 0.22229 0.23122 0.25717 0.26932 0.28986 0.30682 0.31851 0.33039 0.34266 0.36467 0.37033 0.40641 0.42136 0.48504 0.55529 0.58671 0.61629 0.63055 0.64198 0.66409 0.70029 0.72315 0.74627 0.77593 0.79011 0.81494 0.83958 0.84049 0.86328 0.89036 0.92762 0.93356 0.95297 0.99299 1.01167 1.05460 1.06193 1.08147 1.11258 1.12417 1.18947 1.27870 1.38446 1.63947 1.64803 1.69278 1.73990 22.33349 22.46378 22.49137 22.50882 31.48172 41.46375 41.48141 41.50279 41.53816 0.58056 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.09109 0.03695 -0.05001 0.06229 0.01573 0.00489 0.00790 0.03172 -0.02832 0.02502 -0.00475 -0.00823 -0.00732 0.00220 -0.00285 0.02141 -0.00381 -0.00665 -0.00076 0.03403 -0.00890 0.01099 0.00018 0.00189 0.00273 0.00231 -0.00126 -0.00645 -0.05603 -0.01867 0.01574 -0.00408 0.00561 0.00192 -0.00418 0.00763 0.00430 0.01213 0.00092 -0.01194 -0.00058 0.01024 0.02214 -0.00299 0.01871 -0.00123 0.01859 0.00360 -0.00105 0.01483 0.00903 -0.00843 -0.00253 -0.00236 -0.01451 0.00696 -0.00369 0.00950 0.00046 -0.00344 0.00137 -0.00164 -0.00138 -0.00175 0.02500 0.00022 0.00569 -0.00913 0.01224 -0.00537 -0.00082 0.00457 0.01502 0.01411 -0.00022 -0.00873 0.01098 0.00800 0.00126 0.00103 0.00363 0.00257 0.00281 0.00711 -0.01512 0.00126 0.03953 0.01910 0.12881 -0.06139 0.00120 -0.00244 -0.00091 0.00145 -0.00088 0.15662 0.94241 -1.26900 0.68724 0.45926 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00002 -0.12080 0.04915 -0.06651 0.08288 0.02100 0.00653 0.01052 0.04263 -0.03801 0.03342 -0.00632 -0.01098 -0.00984 0.00298 -0.00386 0.02881 -0.00505 -0.00888 -0.00100 0.04562 -0.01197 0.01474 0.00024 0.00228 0.00370 0.00299 -0.00159 -0.00872 -0.07529 -0.02496 0.02074 -0.00581 0.00751 0.00213 -0.00566 0.01019 0.00536 0.01626 0.00135 -0.01579 -0.00058 0.01393 0.03020 -0.00404 0.02545 -0.00109 0.02662 0.00597 -0.00216 0.02104 0.01355 -0.01242 -0.00404 -0.00221 -0.01916 0.00681 -0.00495 0.01260 0.00094 -0.00422 0.00243 -0.00241 -0.00180 -0.00206 0.03562 0.00172 0.00903 -0.01455 0.01827 -0.00769 -0.00320 0.00618 0.02214 0.02232 0.00028 -0.01522 0.01733 0.01190 0.00157 0.00040 0.00535 0.00446 0.00446 0.01152 -0.02361 0.00264 0.06684 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13236 0.85937 0.94528 0.89402 0.97662 1.16662 1.27997 0.19116 0.39879 0.48335 1.13237 0.85946 0.94765 0.90539 1.06134 1.16033 1.21506 0.28307 0.42082 0.45092 1.13240 0.85945 0.94885 0.91097 1.10444 1.24201 1.08067 0.32102 0.44119 0.40507 1.13252 0.85918 0.97402 0.85317 1.26875 1.04633 1.06774 0.42978 0.25962 0.38610 1.15915 0.83113 0.82317 0.65332 0.94384 1.00055 1.15720 0.05222 0.11408 0.38756 1.17445 0.81431 0.75647 0.60131 0.99381 0.71241 0.85578 0.22107 0.06343 0.11401 1.17442 0.81434 0.75091 0.62680 0.83185 0.93192 0.80329 0.12392 0.17812 0.08397 1.17453 0.81441 0.80094 0.12617 0.84185 0.83448 0.79062 0.03749 0.08046 0.15567 1.17438 0.81434 0.75203 0.66767 0.68023 0.96239 0.98288 0.06502 0.18520 0.20450 0.51320 0.25216 0.51598 0.23954 0.51031 0.24208 0.51480 0.26266 0.48167 0.15689 0.48679 0.16263 0.51323 0.25744 0.51000 0.24555 0.51019 0.24358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C H H H H H H H H H -0.327546 -0.436416 -0.446072 -0.277212 -0.122214 -0.307050 -0.319541 0.343382 -0.488640 0.234644 0.244480 0.247608 0.222548 0.361434 0.350580 0.229336 0.244447 0.246232 0.00000 1.33123219e-01 -3.17530821e-02 5.67408376e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3384 -0.0807 0.1442 0.3766 -37.2327 -61.0681 -54.9859 -9.7830 -3.5449 2.1362 13.8629 -9.9725 -3.8903 -9.7830 -3.5449 2.1362 -2.3449 14.9483 -0.7442 -4.0057 15.3595 3.4601 3.9553 -1.2030 -7.1037 -9.8395 -776.9221 -598.2947 -130.4889 -47.8814 -30.5270 -50.3873 -9.2761 -20.2313 -6.8175 -217.8977 -191.5695 -114.6539 -2.6992 -2.8393 9.1499 0 -512.8542275 6.368E-9 1.582E-5 10.3067005,-7.4143288,-2.8923717,-7.2734293,-2.6355106,1.5882095 C01 [X(C4H9N1O4)] 0.1331232 -0.0317531 0.0567408 @ 0.000013559 0.000016857 0.000025762 -0.000002474 0.000017493 -0.000007604 -0.000017279 -0.000020967 -0.000017173 0.000016564 0.000041483 0.000015795 -0.000011607 0.000005659 -0.000006187 0.000001915 -0.000039536 0.000010808 0.000020658 0.000011122 0.000016750 -0.000004933 -0.000051912 -0.000038484 -0.000015896 -0.000015166 -0.000016738 0.000002234 0.000007941 0.000002886 -0.000005533 0.000003746 0.000000397 -0.000006898 -0.000000888 0.000008336 -0.000003655 -0.000005743 -0.000002380 0.000004240 -0.000005896 -0.000003597 0.000004042 0.000021419 0.000002616 -0.000001475 0.000001675 -0.000003061 0.000004951 0.000002831 0.000004514 0.000001588 0.000009883 0.000007359 126.0471 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3)(6,7)/CRV:4.3,8.1/rA:18OOOO1NCCC3CHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s4s5;s1;s6;s6;s7;s7;s2;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000078628 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0471 0 1 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3)(6,7)/CRV:4.3,8.1/rA:18OOOO1NCCC3CHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s4s5;s1;s6;s6;s7;s7;s2;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7807.inp" -scrdir="/scratch/" chk=000078628-Freq.chk nprocshared=8 mem=31GB #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 000078628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000093 0.000029 0.014680 0.005543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.655597e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 490.8124914994 108 252 108 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3)(6,7)/CRV:4.3,8.1/rA:18OOOO1NCCC3CHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s4s5;s1;s6;s6;s7;s7;s2;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.941899 0.000000 4.449062 4.292253 0.000000 2.352837 4.343537 3.732163 0.000000 2.290203 2.451007 2.355637 2.364915 0.000000 2.633826 1.455618 3.037309 3.686938 1.476663 0.000000 3.652573 3.455774 1.476799 2.863053 1.448156 2.523962 0.000000 1.415189 3.169376 3.344843 1.254692 1.387905 2.498248 2.447879 0.000000 1.480121 4.300826 5.659098 2.736128 3.641168 4.110522 4.875125 2.433818 0.000000 2.481745 2.120339 3.499776 3.924892 2.107265 1.104408 3.291059 2.721862 3.839376 0.000000 3.707666 2.051648 2.711882 4.445000 2.090164 1.098845 2.536168 3.368190 5.182085 1.804993 0.000000 3.863377 4.230235 2.145157 2.382875 2.075814 3.425813 1.104841 2.484288 4.838345 4.120766 3.606917 0.000000 4.280031 3.307156 2.129028 3.732427 2.093090 2.721441 1.109594 3.231378 5.575837 3.703644 2.481725 1.821779 0.000000 2.367756 0.992474 4.856521 4.123050 2.709571 1.992115 3.933450 2.972608 3.558964 2.321412 2.866910 4.538504 3.957104 0.000000 5.361380 5.091691 0.991458 4.374748 3.220189 3.931040 2.032667 4.168745 6.530486 4.464145 3.478303 2.430442 2.408994 5.710609 0.000000 2.056603 4.473204 6.436956 3.804953 4.346575 4.483464 5.691915 3.321193 1.099392 4.064595 5.570967 5.785013 6.312227 3.611280 7.355611 0.000000 2.131132 4.679047 6.054875 2.695382 3.999457 4.659935 5.075396 2.722178 1.102678 4.611934 5.717001 4.850762 5.698947 3.922705 6.844198 1.816747 0.000000 2.130069 5.065730 5.658012 2.733844 3.978853 4.591943 5.088256 2.719014 1.102535 4.197912 5.594033 4.967667 5.945117 4.433327 6.501841 1.814582 1.797664 0.000000 C4H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:9,6,7,8,5,2,3,4,1/E:(2,3)(6,7)/CRV:4.3,8.1/rA:18OOOO1NCCC3CHHHHHHHHH/rB:;;;;s2s5;s3s5;s1s4s5;s1;s6;s6;s7;s7;s2;s3;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;; 2.0795351 1.2196730 0.8465412 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= 2628 NPrTT= 13419 LenC2= 2532 LenP2D= 9118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 5.60D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -512.632347487316 -512.492575334096 0.139772153220 -512.774429459533 -0.281854125438 -512.814429213663 -0.039999754129 -512.850928944159 -0.036499730496 -512.854004851523 -0.003075907365 -512.854232282328 -0.000227430805 -512.854252864143 -0.000020581814 -512.854254850542 -0.000001986399 -512.854240743479 0.000014107062 -512.854240728895 0.000000014584 -512.854240815672 -0.000000086777 -512.854240839753 -0.000000024081 -512.854240847368 -0.000000007615 -512.854240847595 -0.000000000227 -512.854240847598 -0.000000000003 -512.854240847602 -0.000000000004 -512.854240848 17 5.106436301564e+02 -2.185823651342e+03 6.715132888384e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18329344. IVT= 55270 IEndB= 55270 NGot= 4160749568 MDV= 4143368858 LenX= 4143368858 LenY= 4143356753 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18323103. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.55D-15 1.75D-09 XBig12= 8.12D+01 3.86D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.55D-15 1.75D-09 XBig12= 5.85D+01 2.81D+00. 54 vectors produced by pass 2 Test12= 4.55D-15 1.75D-09 XBig12= 1.35D-01 5.13D-02. 54 vectors produced by pass 3 Test12= 4.55D-15 1.75D-09 XBig12= 5.59D-05 1.02D-03. 33 vectors produced by pass 4 Test12= 4.55D-15 1.75D-09 XBig12= 2.31D-09 5.94D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.75D-09 XBig12= 1.17D-13 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.207 0.891 65.400 0.607 2.520 47.753 119.456 -2.555 118.228 -0.971 8.738 75.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT270.700S 2017-06-13T08:44:46.000+02:00 -18.81391 -18.76997 -18.76210 -18.75511 -14.04415 -10.05240 -9.98963 -9.98224 -9.95720 -1.01766 -0.94737 -0.93825 -0.93162 -0.85974 -0.68135 -0.65000 -0.61676 -0.51463 -0.49623 -0.47946 -0.46950 -0.43560 -0.42570 -0.40743 -0.40142 -0.37938 -0.37633 -0.36653 -0.32324 -0.30435 -0.29214 -0.26071 -0.24242 -0.23679 -0.23020 -0.22399 -0.02450 0.02295 0.03904 0.07071 0.08706 0.09640 0.10054 0.11802 0.12591 0.13386 0.14604 0.16663 0.16848 0.18830 0.19741 0.20738 0.22226 0.23120 0.25713 0.26931 0.28987 0.30681 0.31850 0.33036 0.34263 0.36467 0.37035 0.40645 0.42129 0.48505 0.55528 0.58674 0.61628 0.63054 0.64198 0.66408 0.70029 0.72313 0.74626 0.77592 0.79008 0.81494 0.83953 0.84048 0.86329 0.89036 0.92761 0.93358 0.95296 0.99297 1.01165 1.05460 1.06192 1.08145 1.11258 1.12417 1.18947 1.27869 1.38442 1.63947 1.64803 1.69277 1.73992 22.33349 22.46378 22.49137 22.50882 31.48172 41.46375 41.48141 41.50279 41.53815 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O N C C C C H H H H H H H H H -0.327565 -0.436436 -0.446029 -0.277168 -0.122045 -0.307076 -0.319765 0.343275 -0.488675 0.234639 0.244515 0.247684 0.222577 0.361436 0.350579 0.229343 0.244458 0.246251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O N C C C C -0.327565 -0.075000 -0.095450 -0.277168 -0.122045 0.172078 0.150497 0.343275 0.231377 0.00000 1.38388154e-01 1.23969433e-02 -5.14143689e-02 8.42068070e+01 8.91261996e-01 6.54003846e+01 6.06647594e-01 2.51967804e+00 4.77526365e+01 -8.6523 -0.0008 -0.0007 0.0004 0.9939 9.6461 51.7674 69.2070 89.2502 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 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 51.7561 69.1637 89.2377 91.5091 121.8318 162.3521 174.7211 216.6887 320.1497 345.4313 368.5342 439.9559 489.0689 612.4840 619.8761 706.8744 768.2015 912.4503 943.1345 951.8204 992.2664 1014.7956 1102.8614 1119.2815 1145.2332 1151.8070 1187.2949 1210.6470 1284.1940 1340.3499 1375.8369 1403.2712 1418.0356 1436.3782 1452.1720 1464.7061 1470.1817 1476.7863 1666.2745 2967.8739 3006.4969 3030.7101 3055.6850 3110.1201 3130.3924 3145.5652 3544.9378 3561.8314 3.1495 3.4816 1.3389 3.3133 4.3233 2.6299 1.4924 2.8807 4.0202 3.5189 2.9665 3.3275 1.3817 4.0081 5.7323 10.4241 5.8221 5.2986 5.1585 3.6459 1.8418 3.0516 2.2766 1.2553 1.4807 1.5650 1.7425 1.2154 1.9105 1.2158 1.5562 1.3382 1.3004 1.2920 1.0504 1.1052 1.0569 1.0994 9.2243 1.0620 1.0293 1.0645 1.1022 1.1050 1.1027 1.1050 1.0653 1.0660 0.0050 0.0098 0.0063 0.0163 0.0378 0.0408 0.0268 0.0797 0.2428 0.2474 0.2374 0.3795 0.1947 0.8859 1.2977 3.0688 2.0243 2.5992 2.7035 1.9461 1.0684 1.8515 1.6315 0.9266 1.1442 1.2232 1.4472 1.0496 1.8563 1.2869 1.7356 1.5526 1.5407 1.5706 1.3051 1.3969 1.3460 1.4127 15.0895 5.5113 5.4818 5.7609 6.0637 6.2976 6.3665 6.4416 7.8873 7.9682 9.8873 3.8176 0.7151 10.8592 2.5417 24.8783 133.4753 2.7843 26.4126 6.4040 8.7738 40.2766 111.5603 34.3003 40.8942 19.9756 27.2446 10.5736 144.1788 216.6289 40.9757 34.6738 78.9178 0.6270 23.1759 152.6770 210.6317 36.5474 46.9523 16.3195 89.8753 50.7483 38.3314 77.6886 14.5980 22.7032 14.3078 21.0134 354.4563 65.3990 37.6040 39.8335 11.2811 25.4933 11.7745 15.7159 9.3782 4.3194 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.05 0.02 -0.01 0.20 0.04 0.01 0.13 -0.19 0.08 -0.07 0.02 0.00 -0.05 0.06 -0.09 -0.02 0.07 -0.08 -0.05 0.02 0.00 -0.06 0.03 -0.03 -0.07 -0.01 0.06 -0.16 0.02 0.00 -0.02 0.15 -0.24 -0.06 0.10 -0.15 -0.20 0.07 0.17 0.19 -0.07 0.14 0.33 -0.62 0.20 -0.06 -0.03 0.09 -0.03 -0.02 0.08 -0.12 -0.01 0.07 -0.06 0.06 -0.04 0.25 -0.10 0.11 -0.11 0.10 0.00 0.06 -0.01 0.02 -0.04 -0.07 -0.01 -0.07 -0.05 -0.03 -0.02 -0.11 0.01 -0.01 -0.01 0.00 -0.01 0.17 -0.10 -0.31 -0.09 0.11 -0.08 0.02 -0.29 0.00 -0.19 0.18 0.03 -0.21 -0.13 0.24 -0.24 0.33 -0.19 0.23 -0.01 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