Gaussian 09 GINC-KIMIK2111 CBGUSER 000007040 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10849999999994 0 1 AuxInfo=1/0/N:8,11,9,10,12,13,5,6,7,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:19O1O1N2N2C3C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s3s5;s4s5;s5;s6;s7;s9s10;s1s3;s2s4;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11382.inp" -scrdir="/scratch/" chk=000007040.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000007040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 12 13 6 12 7 13 6 7 8 9 10 14 15 16 11 17 11 18 19 1.1766 1.1767 1.4007 1.1784 1.4004 1.1784 1.3949 1.395 1.4965 1.3949 1.395 1.0952 1.0948 1.0951 1.3948 1.087 1.3948 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 6 6 7 3 3 5 4 4 5 5 5 5 14 14 15 6 6 11 7 7 11 9 9 10 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 7 8 8 5 9 9 5 10 10 14 15 16 15 16 16 11 17 17 11 18 18 10 19 19 112.6047 112.6132 119.999 119.9829 120.0181 120.8597 119.1347 120.0056 120.8785 119.1343 119.9872 112.015 110.1178 112.0114 108.6748 105.1405 108.6924 119.9995 120.715 119.2853 120.0088 120.7105 119.2805 119.9999 120.0007 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 1 2 1 2 12 13 12 13 3 4 3 4 2 1 2 1 -1 -1 -2 -2 180.057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0549 179.9571 180.0263 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 12 12 13 13 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 5 5 4 4 5 5 6 6 17 17 7 7 18 18 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 9 5 10 3 9 3 9 4 10 4 10 14 15 16 14 15 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 90.0303 -89.9885 -90.0031 89.9973 179.9791 -0.0019 -0.0146 -179.9956 179.9941 -0.0063 -0.0122 179.9874 149.0458 -89.8948 31.1846 -30.9479 90.1115 -148.8091 -179.9794 -0.148 0.0019 179.8333 -179.9859 0.1583 0.0145 -179.8413 0.0063 179.9253 -179.8276 0.0915 -0.0145 -179.9335 179.8434 -0.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3849 LenP2D= 13801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.83D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00809 0.00845 0.01615 0.01685 0.01855 0.02077 0.02142 0.02156 0.02157 0.02158 0.02161 0.02166 0.02477 0.04623 0.06316 0.07155 0.07254 0.13292 0.15167 0.15925 0.16000 0.16000 0.16002 0.16087 0.16453 0.22119 0.22829 0.23487 0.24996 0.25000 0.25406 0.26797 0.32460 0.34189 0.34226 0.34252 0.35101 0.35154 0.35266 0.41826 0.42438 0.44916 0.45531 0.46387 0.46486 0.46494 0.49407 1.05615 1.16028 1.16469 1.17476 RFO step: Lambda=-3.13864594D-06. 1 2 3 0.00164769 0.00000515 0.00000000 0.00000554 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.30920 2.30920 2.61820 2.28120 2.61821 2.28120 2.69771 2.69766 2.85874 2.68421 2.68427 2.08325 2.09284 2.08331 2.66090 2.06708 2.66089 2.06708 2.06815 3.12210 3.12191 2.04538 2.11873 2.11897 2.08558 2.07644 2.12116 2.08553 2.07657 2.12109 1.94333 1.93923 1.94324 1.87238 1.89025 1.87225 2.08900 2.07994 2.11425 2.08906 2.07990 2.11422 2.10063 2.09127 2.09129 3.13685 3.14693 3.13431 3.14894 1.70211 -1.43736 -1.70266 1.43688 -3.12862 0.01079 -0.00288 3.13652 3.12869 -0.01080 0.00295 -3.13653 2.63726 -1.55993 0.52585 -0.52086 1.56514 -2.63227 3.13489 -0.00546 -0.00453 3.13830 -3.13494 0.00541 0.00456 -3.13828 -0.00218 -3.14142 3.13815 -0.00109 0.00217 3.14141 -3.13816 0.00108 -0.00006 -0.00007 -0.00003 -0.00024 -0.00004 -0.00023 0.00001 0.00007 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00011 0.00012 -0.00002 0.00005 -0.00005 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00088 -0.00057 -0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00021 0.00021 0.00009 0.00016 0.00008 0.00017 0.00002 0.00005 0.00042 0.00020 0.00018 0.00014 0.00008 0.00013 -0.00004 0.00014 -0.00004 0.00014 0.00006 -0.00179 -0.00177 0.00040 -0.00022 -0.00019 0.00008 0.00023 -0.00031 0.00023 0.00006 -0.00029 0.00016 -0.00005 0.00016 -0.00009 -0.00010 -0.00010 0.00005 0.00000 -0.00005 0.00003 0.00001 -0.00005 0.00012 -0.00005 -0.00007 0.00331 -0.00507 -0.00090 0.00094 0.00013 -0.00109 -0.00004 0.00115 -0.00103 0.00022 -0.00134 -0.00009 0.00102 -0.00020 0.00132 0.00010 0.00008 0.00004 -0.00001 -0.00023 -0.00028 -0.00033 0.00104 0.00087 -0.00020 -0.00037 -0.00104 -0.00086 0.00017 0.00035 0.00016 0.00000 0.00033 0.00017 -0.00015 0.00001 -0.00033 -0.00017 -0.00030 -0.00031 -0.00015 -0.00029 -0.00015 -0.00029 0.00001 0.00002 -0.00063 -0.00026 -0.00026 -0.00018 -0.00010 -0.00017 0.00004 -0.00018 0.00004 -0.00018 -0.00008 0.00061 0.00063 -0.00052 0.00025 0.00028 -0.00025 -0.00011 0.00036 -0.00020 -0.00017 0.00036 -0.00022 0.00019 -0.00023 0.00009 0.00011 0.00007 0.00000 -0.00010 0.00010 0.00000 -0.00009 0.00010 -0.00019 0.00010 0.00009 0.00285 0.00075 -0.00008 0.00008 -0.00034 0.00101 0.00033 -0.00102 0.00082 -0.00057 0.00161 0.00022 -0.00082 0.00057 -0.00162 -0.00023 -0.00033 -0.00024 -0.00017 0.00049 0.00059 0.00065 -0.00098 -0.00081 0.00040 0.00058 0.00099 0.00081 -0.00039 -0.00057 -0.00021 -0.00007 -0.00038 -0.00025 0.00020 0.00007 0.00039 0.00026 -0.00009 -0.00010 -0.00006 -0.00013 -0.00007 -0.00012 0.00003 0.00007 -0.00021 -0.00006 -0.00008 -0.00004 -0.00002 -0.00004 0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00118 -0.00114 -0.00012 0.00003 0.00010 -0.00017 0.00012 0.00005 0.00004 -0.00011 0.00007 -0.00006 0.00015 -0.00007 0.00000 0.00002 -0.00003 0.00005 -0.00009 0.00004 0.00003 -0.00008 0.00005 -0.00007 0.00005 0.00003 0.00616 -0.00432 -0.00098 0.00102 -0.00022 -0.00008 0.00029 0.00013 -0.00021 -0.00036 0.00027 0.00013 0.00020 0.00036 -0.00029 -0.00013 -0.00025 -0.00020 -0.00018 0.00026 0.00031 0.00033 0.00006 0.00007 0.00020 0.00021 -0.00005 -0.00005 -0.00022 -0.00022 -0.00004 -0.00008 -0.00005 -0.00008 0.00005 0.00008 0.00005 0.00009 2.30910 2.30911 2.61814 2.28107 2.61815 2.28107 2.69774 2.69773 2.85853 2.68415 2.68419 2.08321 2.09282 2.08327 2.66090 2.06704 2.66089 2.06704 2.06813 3.12092 3.12077 2.04526 2.11876 2.11907 2.08541 2.07656 2.12121 2.08556 2.07646 2.12116 1.94327 1.93938 1.94317 1.87237 1.89027 1.87222 2.08904 2.07985 2.11429 2.08909 2.07982 2.11427 2.10056 2.09131 2.09131 3.14300 3.14261 3.13333 3.14995 1.70189 -1.43744 -1.70237 1.43701 -3.12884 0.01043 -0.00261 3.13665 3.12888 -0.01044 0.00266 -3.13666 2.63701 -1.56013 0.52567 -0.52060 1.56545 -2.63194 3.13495 -0.00540 -0.00433 3.13851 -3.13499 0.00536 0.00434 -3.13850 -0.00222 -3.14150 3.13810 -0.00118 0.00222 3.14149 -3.13811 0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000880 0.000124 0.008125 0.001648 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.104699e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 12 13 6 12 7 13 6 7 8 9 10 14 15 16 11 17 11 18 19 1.222 1.222 1.3855 1.2072 1.3855 1.2072 1.4276 1.4275 1.5128 1.4204 1.4205 1.1024 1.1075 1.1024 1.4081 1.0939 1.4081 1.0939 1.0944 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 6 7 6 6 7 3 3 5 4 4 5 5 5 5 14 14 15 6 6 11 7 7 11 9 9 10 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 7 8 8 5 9 9 5 10 10 14 15 16 15 16 16 11 17 17 11 18 18 10 19 19 178.883 178.8724 117.1916 121.3941 121.4079 119.4952 118.9711 121.5336 119.4919 118.9788 121.5292 111.3446 111.1098 111.3396 107.2793 108.3032 107.2719 119.6907 119.1718 121.1375 119.6944 119.1695 121.136 120.3574 119.8207 119.8218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 1 2 1 12 13 12 3 4 3 2 1 2 -1 -1 -2 179.728 -DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = 0.0 180.306 179.5828 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 12 12 13 13 7 7 8 8 6 6 8 8 6 6 6 7 7 7 3 3 5 5 4 4 5 5 6 6 17 17 7 7 18 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 9 5 10 3 9 3 9 4 10 4 10 14 15 16 14 15 16 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 97.5235 -82.3545 -97.5551 82.3273 -179.2568 0.618 -0.1653 179.7095 179.2606 -0.6187 0.1692 -179.7101 151.1037 -89.3774 30.1289 -29.8431 89.6758 -150.8179 179.6159 -0.3131 -0.2595 179.8115 -179.6189 0.31 0.261 -179.8101 -0.1248 -179.9901 179.8027 -0.0626 0.1241 179.9894 -179.8033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:8,11,9,10,12,13,5,6,7,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:19O1O1N2N2C3C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s3s5;s4s5;s5;s6;s7;s9s10;s1s3;s2s4;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13255 0.85908 0.99230 0.81439 1.12911 1.16048 1.09447 0.34309 0.32354 0.25455 1.13255 0.85908 0.99231 0.81446 1.12909 1.16049 1.09434 0.34316 0.32360 0.25456 1.15937 0.83069 0.85749 0.69503 0.98390 1.02902 1.05207 0.09218 0.14066 0.19503 1.15937 0.83069 0.85748 0.69487 0.98400 1.02900 1.05213 0.09220 0.14065 0.19487 1.17428 0.81383 0.75215 0.38497 0.91187 0.89668 0.82033 -0.06551 0.03504 0.15636 1.17428 0.81386 0.75917 0.37939 0.84355 0.92157 0.85123 -0.09942 -0.02795 0.18467 1.17428 0.81386 0.75916 0.37944 0.84362 0.92154 0.85120 -0.09928 -0.02777 0.18480 1.17412 0.81432 0.72087 0.72774 0.95796 0.88289 0.92392 0.25840 0.16917 0.21219 1.17432 0.81403 0.75065 0.53958 0.94786 0.89022 0.80701 0.16683 0.08533 0.21749 1.17432 0.81403 0.75064 0.53961 0.94783 0.89017 0.80697 0.16680 0.08529 0.21750 1.17437 0.81413 0.75579 0.50816 0.91729 0.91800 0.79098 -0.06131 0.16105 0.22197 1.17443 0.81400 0.79305 0.23556 0.81300 0.88429 0.88235 0.11796 0.11203 0.13804 1.17443 0.81400 0.79305 0.23570 0.81293 0.88424 0.88232 0.11796 0.11207 0.13802 0.51053 0.23491 0.51226 0.23373 0.51054 0.23477 0.51619 0.22799 0.51617 0.22809 0.51855 0.23924 -0.0003 -1.5796 -0.5070 1.6590 -79.5274 -69.5086 -78.7157 0.0000 0.0010 -7.8662 -3.6101 6.4086 -2.7984 0.0000 0.0010 -7.8662 -0.0098 -16.2546 -0.7978 -0.0005 -24.4900 -10.5971 0.0071 -1.4988 1.3434 0.0012 -1910.9684 -784.0738 -314.3728 -0.0235 0.0091 -0.0066 -16.9508 -0.0133 14.6279 -464.0883 -417.0331 -197.2015 -52.4385 0.0121 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,11,9,10,12,13,5,6,7,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:19O1O1N2N2C3C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s3s5;s4s5;s5;s6;s7;s9s10;s1s3;s2s4;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.107627 0.000000 2.429123 7.083349 0.000000 7.079247 2.429121 4.857927 0.000000 4.685131 4.688334 2.430053 2.429996 0.000000 3.814478 6.062902 1.385490 3.709137 1.427569 0.000000 6.060520 3.814475 3.709148 1.385499 1.427541 2.436872 0.000000 4.568898 4.576065 2.899016 2.899229 1.512782 2.564454 2.564604 0.000000 4.670720 6.637248 2.417363 4.208746 2.485274 1.420425 2.823439 3.874609 0.000000 6.637263 4.667573 4.208642 2.417493 2.485223 2.823346 1.420456 3.874698 2.443253 0.000000 6.043139 6.040685 3.702582 3.702702 2.864505 2.445745 2.445813 4.377267 1.408087 1.408082 0.000000 1.221975 8.062990 1.207160 5.942666 3.522931 2.592527 4.868821 3.625140 3.506884 5.415422 4.854050 0.000000 8.057821 1.221977 5.942666 1.207157 3.522876 4.868807 2.592531 3.625392 5.415521 3.507020 4.854173 6.969649 0.000000 5.534157 3.795017 3.905538 2.561409 2.172055 3.434153 2.726402 1.102409 4.624044 4.124336 4.889511 4.630360 2.994915 0.000000 4.717127 4.730306 3.293296 3.297537 2.172978 3.094451 3.096730 1.107486 4.374030 4.375645 4.882806 3.879585 3.884709 1.779640 0.000000 3.789669 5.539921 2.563416 3.904183 2.172018 2.727222 3.433343 1.102441 4.124771 4.623328 4.889315 2.997441 4.628816 1.787184 1.779581 0.000000 4.485824 7.731004 2.637247 5.302506 3.465286 2.174579 3.917128 4.738182 1.093852 3.440794 2.184518 3.465617 6.509280 5.564327 5.194122 4.814061 0.000000 7.731003 4.480045 5.302401 2.637396 3.465230 3.917034 2.174581 4.738326 3.440785 1.093852 2.184497 6.509181 3.465798 4.813319 5.196561 5.563358 4.355880 0.000000 6.813141 6.809278 4.585141 4.585278 3.958921 3.438192 3.438257 5.471685 2.170975 2.170983 1.094418 5.670542 5.670689 5.964031 5.956808 5.963815 2.517986 2.517975 0.000000 1.5343696 0.4196245 0.3302302 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 4095 NPrTT= 21612 LenC2= 3753 LenP2D= 13332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.63D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.418859348172 -605.421986075963 -0.003126727791 -605.611605775966 -0.189619700003 -605.528731361692 0.082874414275 -605.666848139147 -0.138116777455 -605.674310590026 -0.007462450880 -605.674550178295 -0.000239588268 -605.674579403836 -0.000029225541 -605.674581975297 -0.000002571462 -605.674629202418 -0.000047227121 -605.674628995350 0.000000207068 -605.674629332552 -0.000000337202 -605.674629508465 -0.000000175913 -605.674629518606 -0.000000010140 -605.674629518735 -0.000000000129 -605.674629518736 -0.000000000001 -605.674629518745 -0.000000000009 -605.674629518748 -0.000000000003 -605.674629519 18 6.042562828480e+02 -2.835617242742e+03 9.145736530268e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34461986e-04 -6.21478440e-01 -1.99463651e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.026539114 0.035896554 0.044913028 -0.026432031 0.035739053 0.044686939 -0.022428890 -0.048741379 -0.084014532 0.022271387 -0.048608577 -0.083994381 -0.000051628 0.020330582 -0.014917528 -0.029138619 -0.036033510 -0.010566199 0.029369370 -0.036162149 -0.010506941 -0.000113146 0.004232378 -0.009027377 0.008764390 -0.012178312 0.005067080 -0.008799156 -0.012121182 0.005061614 -0.000021171 -0.005205016 0.003195397 0.042875463 0.049546935 0.052225655 -0.042951793 0.049662511 0.052396695 -0.007169216 0.000757417 0.000851646 0.000032244 0.008787238 0.002817146 0.007221705 0.000761977 0.000811906 0.006018211 -0.000814141 -0.000652851 -0.005984416 -0.000795135 -0.000671623 -0.000001819 -0.005055245 0.002324327 0.084014532 0.029025368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -605.748042103532 -605.748116298943 -0.000074195410 -605.748116438487 -0.000000139544 -605.748116382603 0.000000055883 -605.748116793107 -0.000000410503 -605.748116829021 -0.000000035914 -605.748116830812 -0.000000001790 -605.748116830943 -0.000000000132 -605.748116830983 -0.000000000040 -605.748116830970 0.000000000013 -605.748116831 10 6.028581931556e+02 -2.755298323368e+03 8.753592813975e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 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= 10153 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 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 -18.817273 -18.817266 -14.056285 -14.056283 -10.049795 -10.049787 -9.992188 -9.992166 -9.949875 -9.933654 -9.932960 -9.932875 -9.913661 -1.014607 -1.014587 -0.909475 -0.905024 -0.812097 -0.742050 -0.734107 -0.670571 -0.627407 -0.610898 -0.545749 -0.491100 -0.463039 -0.459172 -0.434030 -0.433889 -0.432797 -0.425229 -0.417290 -0.401726 -0.396733 -0.393077 -0.374011 -0.352967 -0.346670 -0.346425 -0.322218 -0.285824 -0.269907 -0.263798 -0.230932 -0.223221 -0.080844 -0.069931 -0.009164 -0.001665 -0.001256 0.027943 0.040615 0.045220 0.085172 0.094921 0.095921 0.114543 0.120340 0.133331 0.134552 0.158997 0.159313 0.175392 0.180750 0.200132 0.209746 0.212218 0.243152 0.248728 0.257521 0.265521 0.284777 0.297671 0.302135 0.304275 0.318783 0.320175 0.329143 0.333728 0.347437 0.355850 0.365894 0.376800 0.388162 0.396727 0.401324 0.403752 0.423469 0.502236 0.516200 0.526844 0.535335 0.554064 0.572483 0.599347 0.600558 0.607474 0.617445 0.642742 0.654374 0.686695 0.715244 0.724872 0.745680 0.771282 0.772335 0.798154 0.811474 0.877102 0.893352 0.898327 0.909151 0.926109 0.937997 0.995964 1.063690 1.084317 1.109049 1.121774 1.159829 1.192619 1.193074 1.214308 1.260043 1.325028 1.327549 1.420784 1.608128 1.613800 22.258926 22.352144 22.357540 22.522952 22.556381 22.605025 22.618730 22.668279 22.754611 31.465942 31.474593 41.455429 41.455496 29.117813 29.117813 22.042904 22.043119 15.954088 15.954098 15.956079 15.957546 15.954617 15.955486 15.954001 15.955313 15.955844 2.759989 2.760527 2.151085 2.216018 1.672153 1.840805 1.571823 1.657664 1.685384 1.579592 1.522441 1.582847 1.488692 1.205175 2.569485 1.356360 2.567048 1.507155 1.573765 1.662845 1.331443 1.158096 1.187939 1.191069 1.509736 1.303349 1.726079 1.628519 2.144713 2.187141 1.554033 1.657402 1.676700 1.600986 2.344079 2.369278 2.058359 2.221323 2.333834 2.284889 1.362823 1.861509 1.330725 1.235491 1.107412 1.113350 1.085593 1.543736 1.330740 1.022356 1.441007 1.313809 1.935945 1.312830 1.235991 0.920996 1.662698 1.317225 1.277978 1.461774 1.618215 1.436063 2.521412 1.780078 2.100448 1.403122 1.453555 1.582232 1.509147 1.823769 2.081844 2.484632 1.594699 2.068723 1.541703 2.074991 1.659350 1.940601 2.616821 2.482641 2.346611 2.892877 1.969454 2.539720 2.189889 2.329715 2.723818 2.350431 2.561285 2.593040 2.773338 2.546737 2.851238 2.480108 2.502171 2.460594 4.973250 4.880086 3.126844 3.053002 3.054383 3.080516 2.698571 2.785841 2.946578 2.594481 2.895117 2.944653 2.767936 2.708994 2.614768 3.898768 3.617752 3.042801 4.899322 4.867090 57.414636 57.404151 57.404008 57.406207 57.411113 57.398739 57.392996 57.393393 57.382442 80.066598 80.068620 105.845625 105.845584 6.028581931556D+02 PT961.100S 2017-04-14T09:35:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.103568 -0.103650 -0.035450 -0.035245 0.119994 0.199640 0.199135 -0.841578 -0.393316 -0.393170 -0.200434 0.035304 0.035294 0.254561 0.254016 0.254693 0.255814 0.255746 0.242215 0.00000 -10.04979 -9.99219 -9.99217 -9.94988 -9.93365 -9.93296 -9.93288 -9.91366 -1.01461 -1.01459 -0.90947 -0.90502 -0.81210 -0.74205 -0.73411 -0.67057 -0.62741 -0.61090 -0.54575 -0.49110 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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 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 -18.81727 -18.81727 -14.05628 -14.05628 -10.04979 -10.04979 -9.99219 -9.99217 -9.94988 -9.93365 -9.93296 -9.93288 -9.91366 -1.01461 -1.01459 -0.90947 -0.90502 -0.81210 -0.74205 -0.73411 -0.67057 -0.62741 -0.61090 -0.54575 -0.49110 -0.46304 -0.45917 -0.43403 -0.43389 -0.43280 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13262 0.85904 0.99110 0.84272 1.05670 1.13652 1.15956 0.24321 0.35475 0.39505 1.13262 0.85904 0.99111 0.84268 1.05413 1.13896 1.15970 0.24200 0.35587 0.39511 1.15892 0.83139 0.81684 0.53415 1.01128 1.07600 1.07198 -0.15273 0.22717 0.35549 1.15892 0.83139 0.81685 0.53413 1.01238 1.07493 1.07194 -0.15385 0.22830 0.35550 1.17437 0.81388 0.75745 0.40786 0.89576 0.89669 0.79217 -0.02806 -0.05020 0.18624 1.17433 0.81408 0.76076 0.31525 0.82852 0.91665 0.84876 -0.02404 -0.08941 0.18540 1.17433 0.81408 0.76076 0.31520 0.82868 0.91648 0.84875 -0.02440 -0.08892 0.18548 1.17417 0.81433 0.72157 0.72721 0.94938 0.86388 0.92635 0.23519 0.14089 0.22380 1.17437 0.81407 0.75420 0.55094 0.94504 0.89005 0.78359 0.14944 0.10195 0.22967 1.17437 0.81407 0.75420 0.55093 0.94508 0.88998 0.78360 0.14944 0.10191 0.22965 1.17440 0.81417 0.75628 0.52229 0.90918 0.93249 0.76948 -0.06648 0.12537 0.23216 1.17436 0.81464 0.77233 0.35457 0.91240 0.83514 0.81311 0.15438 0.14737 0.14186 1.17436 0.81464 0.77233 0.35472 0.91250 0.83505 0.81311 0.15317 0.14854 0.14191 0.50811 0.25233 0.50440 0.24420 0.50807 0.25224 0.51215 0.23294 0.51214 0.23291 0.51437 0.24263 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.171276 -0.171209 0.069510 0.069502 0.153834 0.269705 0.269573 -0.776769 -0.393325 -0.393225 -0.169337 -0.120164 -0.120324 0.239559 0.251405 0.239688 0.254915 0.254946 0.242994 0.00000 2.78526777e-03 -9.90341955e-01 2.76675724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0071 -2.5172 0.7032 2.6136 -101.2060 -68.2782 -74.1457 -0.0416 0.0076 -1.4346 -19.9960 12.9318 7.0642 -0.0416 0.0076 -1.4346 0.4081 -17.3054 28.8580 -0.1220 -70.8149 32.0540 0.0019 6.1290 19.8589 0.0361 -3707.9726 -813.6495 -150.7638 -0.7257 0.0268 -0.4437 83.8005 -0.0032 110.8140 -688.4180 -491.6637 -174.1090 63.7274 0.0819 -0.0849 0 -605.7481168 6.109E-9 1.728E-4 -14.8665439,9.6144508,5.2520931,-0.0309207,0.0056619,-1.0665553 C01 [X(C9H6N2O2)] 0.0027853 -0.990342 0.2766757 @ 0.000132558 -0.000357897 0.000062120 0.000179345 0.000172115 -0.000064064 0.000029591 0.000370229 -0.000111432 0.000106513 0.000560218 -0.000152218 0.000050641 0.000116811 0.000012496 0.000276027 -0.000339297 0.000074246 -0.000153696 -0.000149640 0.000021219 0.000008558 -0.000071538 0.000034840 -0.000089942 -0.000004371 -0.000002222 0.000014476 0.000013250 -0.000005816 0.000005871 -0.000017015 -0.000006720 -0.000368100 0.000291841 -0.000036902 -0.000191365 -0.000645954 0.000188009 -0.000000266 0.000007119 0.000002755 0.000004039 0.000020142 -0.000010094 0.000003251 0.000008736 0.000004868 0.000007664 0.000015297 0.000000626 -0.000009643 0.000013639 0.000001367 -0.000005522 -0.000003683 -0.000013080 168.10849999999994 AuxInfo=1/0/N:8,11,9,10,12,13,5,6,7,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:19O1O1N2N2C3C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s3s5;s4s5;s5;s6;s7;s9s10;s1s3;s2s4;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000007040 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:8,11,9,10,12,13,5,6,7,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:19O1O1N2N2C3C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s3s5;s4s5;s5;s6;s7;s9s10;s1s3;s2s4;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12472.inp" -scrdir="/scratch/" chk=000007040-Freq.chk nprocshared=8 mem=21GB #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 000007040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000665 0.000170 0.142447 0.039485 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.720434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.3327073826 142 336 142 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,11,9,10,12,13,5,6,7,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:19O1O1N2N2C3C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s3s5;s4s5;s5;s6;s7;s9s10;s1s3;s2s4;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 9.107627 0.000000 2.429123 7.083349 0.000000 7.079247 2.429122 4.857927 0.000000 4.685132 4.688335 2.430053 2.429995 0.000000 3.814478 6.062902 1.385489 3.709137 1.427569 0.000000 6.060520 3.814475 3.709148 1.385499 1.427541 2.436872 0.000000 4.568898 4.576065 2.899016 2.899229 1.512782 2.564454 2.564605 0.000000 4.670720 6.637247 2.417364 4.208746 2.485274 1.420425 2.823439 3.874609 0.000000 6.637263 4.667573 4.208642 2.417493 2.485223 2.823347 1.420455 3.874698 2.443253 0.000000 6.043139 6.040685 3.702582 3.702703 2.864505 2.445745 2.445814 4.377267 1.408086 1.408083 0.000000 1.221975 8.062990 1.207160 5.942665 3.522931 2.592527 4.868822 3.625140 3.506884 5.415422 4.854050 0.000000 8.057822 1.221977 5.942667 1.207158 3.522876 4.868807 2.592532 3.625393 5.415521 3.507020 4.854174 6.969650 0.000000 5.534157 3.795018 3.905538 2.561409 2.172055 3.434154 2.726402 1.102409 4.624044 4.124336 4.889511 4.630360 2.994915 0.000000 4.717127 4.730306 3.293297 3.297536 2.172978 3.094451 3.096730 1.107486 4.374031 4.375645 4.882806 3.879585 3.884709 1.779640 0.000000 3.789669 5.539922 2.563416 3.904183 2.172019 2.727222 3.433343 1.102441 4.124771 4.623328 4.889315 2.997440 4.628817 1.787184 1.779582 0.000000 4.485824 7.731004 2.637247 5.302505 3.465286 2.174579 3.917127 4.738182 1.093853 3.440794 2.184517 3.465617 6.509281 5.564327 5.194122 4.814061 0.000000 7.731004 4.480045 5.302402 2.637396 3.465230 3.917034 2.174581 4.738326 3.440784 1.093852 2.184498 6.509182 3.465798 4.813319 5.196562 5.563358 4.355880 0.000000 6.813142 6.809278 4.585141 4.585278 3.958921 3.438192 3.438257 5.471685 2.170975 2.170983 1.094418 5.670542 5.670689 5.964031 5.956808 5.963815 2.517986 2.517975 0.000000 C9H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,11,9,10,12,13,5,6,7,3,4,1,2/E:(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.2,11.2,12.1,13.1/rA:19O1O1N2N2C3C3C3CC3C3C3C2C2HHHHHH/rB:;;;;s3s5;s4s5;s5;s6;s7;s9s10;s1s3;s2s4;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;; 1.5343696 0.4196245 0.3302301 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= 4095 NPrTT= 21612 LenC2= 3753 LenP2D= 13332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.63D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.500435458425 -605.375749739351 0.124685719074 -605.551726442666 -0.175976703315 -605.500146915431 0.051579527235 -605.736011155598 -0.235864240167 -605.747409869303 -0.011398713705 -605.748122518177 -0.000712648874 -605.748159663140 -0.000037144962 -605.748164039095 -0.000004375956 -605.748125836879 0.000038202216 -605.748125585154 0.000000251725 -605.748125988577 -0.000000403423 -605.748126051478 -0.000000062901 -605.748126069054 -0.000000017576 -605.748126069746 -0.000000000692 -605.748126069956 -0.000000000210 -605.748126069993 -0.000000000036 -605.748126069996 -0.000000000004 -605.748126070 18 6.028581356314e+02 -2.755298211125e+03 8.753592420407e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090113. IVT= 81300 IEndB= 81300 NGot= 2818572288 MDV= 2766944208 LenX= 2766944208 LenY= 2766923603 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.28D-15 1.67D-09 XBig12= 5.36D+02 1.47D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 2.06D+02 3.82D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 1.18D+00 1.49D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 8.34D-04 5.45D-03. 46 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 3.63D-07 7.95D-05. 13 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 7.47D-11 1.49D-06. 2 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 1.17D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 289 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.315 0.027 127.140 0.002 -0.534 47.343 430.457 0.128 263.496 0.006 -1.852 69.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482.900S 2017-04-14T09:37:06.000+02:00 -18.81727 -18.81727 -14.05628 -14.05628 -10.04979 -10.04979 -9.99219 -9.99217 -9.94987 -9.93366 -9.93296 -9.93288 -9.91366 -1.01461 -1.01459 -0.90947 -0.90502 -0.81210 -0.74205 -0.73411 -0.67057 -0.62741 -0.61090 -0.54575 -0.49110 -0.46304 -0.45917 -0.43403 -0.43389 -0.43280 -0.42523 -0.41729 -0.40173 -0.39673 -0.39308 -0.37401 -0.35297 -0.34667 -0.34643 -0.32222 -0.28582 -0.26991 -0.26380 -0.23093 -0.22322 -0.08085 -0.06993 -0.00916 -0.00166 -0.00126 0.02794 0.04062 0.04522 0.08517 0.09492 0.09592 0.11453 0.12034 0.13332 0.13453 0.15899 0.15932 0.17541 0.18075 0.20012 0.20974 0.21222 0.24315 0.24873 0.25752 0.26554 0.28478 0.29765 0.30212 0.30427 0.31878 0.32018 0.32913 0.33374 0.34741 0.35584 0.36587 0.37669 0.38816 0.39673 0.40135 0.40375 0.42344 0.50222 0.51624 0.52684 0.53532 0.55406 0.57249 0.59934 0.60053 0.60747 0.61743 0.64274 0.65436 0.68669 0.71525 0.72487 0.74569 0.77129 0.77231 0.79816 0.81148 0.87709 0.89335 0.89833 0.90916 0.92609 0.93799 0.99596 1.06367 1.08432 1.10901 1.12179 1.15986 1.19265 1.19308 1.21431 1.26004 1.32497 1.32759 1.42077 1.60813 1.61382 22.25893 22.35215 22.35754 22.52295 22.55638 22.60504 22.61873 22.66828 22.75461 31.46594 31.47459 41.45543 41.45550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.171279 -0.171212 0.069534 0.069526 0.154034 0.269607 0.269470 -0.776862 -0.393374 -0.393274 -0.169311 -0.120158 -0.120317 0.239578 0.251445 0.239707 0.254926 0.254957 0.243003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.171279 -0.171212 0.069534 0.069526 0.154034 0.269607 0.269470 -0.046132 -0.138448 -0.138317 0.073692 -0.120158 -0.120317 0.00000 -2.47618487e-03 1.02820367e+00 1.10715159e-02 2.03314876e+02 2.73745827e-02 1.27139825e+02 1.88512844e-03 -5.33891648e-01 4.73425505e+01 -76.3260 -43.0614 -32.1844 -9.9684 -2.3913 -0.0010 -0.0007 -0.0006 5.3945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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