Gaussian 09 GINC-KIMIK2125 CBGUSER 000079530 EM64L-G09RevD.01 12-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 160.1311 0 1 AuxInfo=1/0/N:7,10,8,9,5,6,12,13,4,3,11,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:21N1N1C3C3C3C3CC3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s8s9;s4;s1s11;s2s11;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4064.inp" -scrdir="/scratch/" chk=000079530.chk nprocshared=8 mem=31GB #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 000079530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 4 5 6 7 11 8 14 9 15 16 17 18 10 19 10 20 21 12 13 1.1607 1.1607 1.4547 1.3949 1.3948 1.5192 1.3672 1.395 1.0875 1.3948 1.0875 1.0958 1.0958 1.0929 1.3948 1.0861 1.3949 1.0862 1.086 1.4314 1.4291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 4 4 5 3 3 7 3 3 8 3 3 9 4 4 4 16 16 17 5 5 10 6 6 10 8 8 9 4 4 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 7 11 11 8 14 14 9 15 15 16 17 18 17 18 18 10 19 19 10 20 20 9 21 21 12 13 13 119.9967 120.0137 119.9896 113.8359 122.3193 123.8447 120.0099 120.9074 119.0827 120.0087 120.9069 119.0843 110.2312 110.2259 113.752 108.2717 107.078 107.0723 119.9907 120.0094 119.9999 119.9962 120.0113 119.9926 120.0049 119.9972 119.9979 120.43 121.8129 117.7569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 1 2 1 2 12 13 12 13 11 11 11 11 18 5 18 5 -1 -1 -2 -2 180.1716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.4507 179.9932 179.8183 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 3 3 7 7 3 3 14 14 3 3 15 15 5 5 19 19 6 6 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 7 11 7 11 8 14 8 14 9 15 9 15 16 17 18 16 17 18 12 13 12 13 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 -89.905 90.0027 90.0673 -90.025 179.9734 0.0079 0.0011 -179.9644 -179.9699 -0.009 0.0024 179.9633 59.6251 -59.8394 179.8984 -120.2809 120.2545 -0.0076 179.9957 0.1598 -0.106 -179.9419 -0.0035 -179.9917 179.9627 -0.0255 -0.0035 179.9859 -179.9651 0.0243 0.0024 -180.0 179.9906 -0.0118 0.0011 -179.9965 -179.9883 0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4202 LenP2D= 14961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00512 0.01340 0.01356 0.01674 0.01701 0.01840 0.02102 0.02151 0.02156 0.02156 0.02157 0.02157 0.02158 0.02201 0.02522 0.02525 0.06800 0.07023 0.07510 0.07723 0.14491 0.15578 0.15998 0.16000 0.16000 0.16001 0.16003 0.16068 0.19094 0.21965 0.22000 0.23605 0.24857 0.24990 0.25213 0.25586 0.30163 0.34046 0.34150 0.34512 0.35102 0.35160 0.35262 0.35269 0.35356 0.37606 0.40814 0.41106 0.42215 0.42482 0.46482 0.46484 0.46620 0.48350 0.51468 1.10942 1.27333 RFO step: Lambda=-8.02333317D-08. 1 2 0.00068698 0.00000086 0.00000072 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.25996 2.25914 2.83448 2.68091 2.68090 2.84944 2.61493 2.66919 2.07099 2.66920 2.07098 2.09225 2.09226 2.08179 2.67146 2.06980 2.67144 2.06980 2.06977 2.72745 2.72717 2.09833 2.09844 2.08605 2.03989 2.10524 2.13805 2.09654 2.09168 2.09488 2.09653 2.09167 2.09490 1.91581 1.91577 1.97521 1.84741 1.90261 1.90258 2.09855 2.08818 2.09644 2.09856 2.08817 2.09644 2.09014 2.09652 2.09651 2.12948 2.12784 2.02586 3.14307 3.15812 3.14128 3.13570 -1.55365 1.58805 1.55886 -1.58262 3.11638 -0.03932 0.00366 3.13114 -3.11628 0.03926 -0.00356 -3.13121 1.01141 -1.01222 3.14121 -2.13030 2.12925 -0.00049 3.14132 -0.00008 -0.00015 -3.14156 -0.00312 3.13182 -3.13058 0.00436 0.00293 -3.13196 3.13055 -0.00434 0.00245 3.13769 -3.13245 0.00279 -0.00236 -3.13760 3.13250 -0.00274 0.00005 0.00005 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00004 -0.00001 0.00003 -0.00007 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00008 0.00008 0.00002 -0.00002 -0.00002 0.00011 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00029 0.00020 0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00011 -0.00012 -0.00004 0.00010 0.00009 0.00009 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00002 -0.00007 -0.00017 0.00024 -0.00010 -0.00005 0.00013 -0.00037 -0.00010 -0.00016 -0.00044 -0.00050 -0.00032 -0.00039 0.00002 -0.00005 0.00031 0.00040 -0.00003 0.00006 -0.00005 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00013 -0.00002 0.00007 -0.00009 -0.00009 0.00004 -0.00001 0.00011 0.00010 -0.00002 0.00001 -0.00011 0.00016 0.00009 0.00004 -0.00004 -0.00017 -0.00009 -0.00005 0.00003 -0.00005 -0.00005 0.00003 0.00005 0.00005 -0.00017 0.00003 0.00005 0.00001 0.00005 0.00001 0.00005 0.00004 0.00003 0.00005 0.00001 0.00005 0.00001 0.00003 0.00013 0.00003 -0.00001 -0.00001 0.00003 0.00048 -0.00031 -0.00016 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00016 0.00017 0.00004 -0.00012 -0.00014 -0.00012 -0.00003 0.00007 -0.00004 -0.00003 0.00006 -0.00003 0.00005 -0.00003 -0.00002 0.00011 0.00027 -0.00038 0.00048 0.00009 0.00094 -0.00251 0.00087 0.00090 0.00136 0.00139 0.00054 0.00063 0.00005 0.00015 -0.00051 -0.00065 -0.00002 -0.00016 0.00001 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 0.00004 -0.00009 0.00008 -0.00005 0.00002 -0.00007 -0.00007 -0.00017 -0.00009 0.00002 0.00005 0.00017 -0.00013 -0.00013 -0.00004 -0.00003 0.00017 0.00017 0.00005 0.00005 0.00003 0.00003 0.00005 0.00004 0.00003 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00003 0.00001 0.00003 0.00001 0.00002 0.00007 0.00002 0.00001 0.00000 -0.00001 0.00019 -0.00012 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00005 0.00000 -0.00003 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00010 -0.00015 0.00038 0.00004 0.00108 -0.00289 0.00077 0.00074 0.00092 0.00090 0.00023 0.00025 0.00008 0.00010 -0.00020 -0.00025 -0.00005 -0.00010 -0.00004 -0.00007 -0.00006 -0.00001 -0.00004 -0.00003 0.00017 -0.00012 0.00014 -0.00014 -0.00006 -0.00004 -0.00009 -0.00006 0.00001 0.00000 0.00007 0.00006 0.00003 -0.00004 0.00000 -0.00007 0.00000 0.00007 0.00001 0.00008 2.25999 2.25916 2.83453 2.68094 2.68093 2.84938 2.61495 2.66921 2.07101 2.66922 2.07100 2.09228 2.09228 2.08183 2.67149 2.06981 2.67148 2.06981 2.06980 2.72752 2.72719 2.09834 2.09844 2.08604 2.04008 2.10512 2.13798 2.09655 2.09168 2.09488 2.09654 2.09166 2.09490 1.91587 1.91582 1.97521 1.84739 1.90256 1.90255 2.09854 2.08820 2.09643 2.09855 2.08818 2.09643 2.09015 2.09651 2.09651 2.12952 2.12794 2.02572 3.14345 3.15817 3.14236 3.13282 -1.55288 1.58880 1.55979 -1.58172 3.11660 -0.03908 0.00373 3.13124 -3.11648 0.03900 -0.00361 -3.13131 1.01136 -1.01229 3.14115 -2.13032 2.12921 -0.00053 3.14150 -0.00020 -0.00001 3.14149 -0.00318 3.13178 -3.13066 0.00430 0.00294 -3.13195 3.13062 -0.00428 0.00248 3.13765 -3.13245 0.00272 -0.00236 -3.13753 3.13251 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.002774 0.000687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.224671e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 4 5 6 7 11 8 14 9 15 16 17 18 10 19 10 20 21 12 13 1.1959 1.1955 1.4999 1.4187 1.4187 1.5079 1.3838 1.4125 1.0959 1.4125 1.0959 1.1072 1.1072 1.1016 1.4137 1.0953 1.4137 1.0953 1.0953 1.4433 1.4432 -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 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 4 4 5 3 3 7 3 3 8 3 3 9 4 4 4 16 16 17 5 5 10 6 6 10 8 8 9 4 4 12 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 7 11 11 8 14 14 9 15 15 16 17 18 17 18 18 10 19 19 10 20 20 9 21 21 12 13 13 120.2257 120.2318 119.5217 116.8771 120.6214 122.5015 120.1228 119.8445 120.0277 120.1224 119.844 120.0288 109.7678 109.7656 113.1715 105.8489 109.0113 109.0099 120.2381 119.6436 120.1171 120.2385 119.6432 120.1172 119.756 120.1217 120.1213 122.0101 121.9165 116.0734 -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 A31 A32 A33 1 2 1 12 13 12 11 11 11 18 5 18 -1 -1 -2 180.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.947 179.982 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 11 11 11 3 3 7 7 3 3 14 14 3 3 15 15 5 5 19 19 6 6 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 7 11 7 11 8 14 8 14 9 15 9 15 16 17 18 16 17 18 12 13 12 13 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 -89.0177 90.9888 89.3163 -90.6773 178.5552 -2.253 0.2094 179.4012 -178.5499 2.2492 -0.2042 -179.4051 57.9493 -57.9961 179.9783 -122.0574 121.9973 -0.0283 179.9845 -0.0047 -0.0087 180.0021 -0.1785 179.4401 -179.3688 0.2498 0.1681 -179.4479 179.3675 -0.2486 0.1404 179.7765 -179.4764 0.1598 -0.1352 -179.7713 179.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:7,10,8,9,5,6,12,13,4,3,11,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:21N1N1C3C3C3C3CC3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s8s9;s4;s1s11;s2s11;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.429167 0.000000 4.895570 3.648682 0.000000 3.490901 3.511666 1.454671 0.000000 5.707472 4.093766 1.394906 2.467946 0.000000 5.707644 4.090512 1.394774 2.468044 2.415806 0.000000 3.660469 4.981796 2.492036 1.519214 3.321998 3.323556 0.000000 7.056534 4.860575 2.416216 3.747201 1.394962 2.789763 4.549475 0.000000 7.056549 4.857784 2.415983 3.747118 2.789611 1.394841 4.550452 2.416006 0.000000 7.642172 5.200384 2.789803 4.244474 2.415849 2.415978 5.052916 1.394751 1.394944 0.000000 2.592087 2.589746 2.472256 1.367233 3.332627 3.332928 2.547747 4.593237 4.593334 5.108116 0.000000 1.160709 3.490509 3.782252 2.429114 4.614690 4.614945 2.938454 5.939528 5.939603 6.501409 1.431381 0.000000 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0.18305 0.07868 -0.72454 0.01765 -0.01008 -0.01433 0.00527 -0.00005 -0.00110 -0.00188 -0.00141 0.00099 0.00119 -0.01381 -0.00004 -0.00038 -0.00003 -0.00001 0.00033 0.00067 0.00046 0.00015 -0.00123 -0.00191 0.00122 0.00030 0.00085 0.00160 0.00163 0.00048 -0.00178 0.00096 0.00077 0.00059 -0.01024 0.00172 0.00049 0.00214 -0.00854 -0.00832 -0.02871 -0.01485 0.00718 -0.09043 0.05621 0.10549 0.05241 -0.00112 -0.01854 -0.00951 -0.01034 -0.03619 -0.12629 0.06420 0.03939 0.01320 0.02009 -0.04373 0.00551 0.00084 -0.05109 -0.00427 -0.01285 -0.00296 -0.00133 0.00226 -0.16796 -0.43746 -0.19967 0.06607 0.25455 0.17027 -0.52189 -0.02701 -0.06189 -0.78155 0.22355 0.25718 0.29291 -0.57295 -0.00680 0.50085 -0.42226 0.26551 -0.04290 0.03010 0.13807 0.97386 0.45604 0.00545 -0.10530 -0.43217 -0.54050 0.48780 -1.59107 0.70846 -1.30038 -1.54642 -0.88837 -0.01552 0.60593 0.28390 0.46893 0.23152 1.02630 0.58742 -0.56236 0.91883 0.00630 -0.82053 0.08357 -0.32240 -0.00787 0.35382 0.60109 0.29486 -0.46644 2.48337 -0.45528 -0.93321 1.68909 0.63421 1.69935 -0.14454 0.44680 0.50853 -0.76684 0.10206 0.07640 -0.01519 -0.88008 0.17291 0.83346 0.35285 -0.50804 0.81399 -0.01204 0.79840 -1.40166 0.43576 0.11311 2.68267 -1.20820 1.11331 -0.37447 2.37552 -0.51063 -0.37704 2.41516 -0.04999 0.03747 0.12905 -0.06697 -0.01450 -0.02394 0.01649 0.01322 -0.03881 -0.01948 0.05936 0.00201 -0.00382 -0.00001 0.00000 -0.00005 -0.00016 -0.00005 -0.00007 -0.00011 0.00002 0.00004 -0.00004 -0.00047 0.00000 -0.00013 0.00100 0.00034 0.01722 -0.03170 0.04866 -0.00007 0.05084 -0.07733 0.00001 0.04712 0.06175 -0.07138 -0.16101 0.00001 0.02576 0.00019 -0.00159 0.10794 0.00034 -0.09977 0.05953 0.03849 -0.00024 0.00115 -0.14328 -0.07753 -0.02774 -0.02859 -0.00001 -0.00003 -0.00236 0.00000 0.00078 0.00000 -0.00097 -0.00001 -0.00075 -0.02342 -0.04792 -0.01647 0.00232 0.01871 0.00985 -0.05500 0.03396 -0.00002 -0.00003 0.00015 -0.00351 0.01719 0.00037 0.04023 0.10227 0.00034 0.10210 -0.00306 0.00002 -0.11091 -0.00019 -0.02533 0.02493 -0.00886 -0.00045 -0.00891 -0.00016 -0.00007 0.05843 0.04096 0.14887 -0.00192 0.04938 0.00054 -0.03637 -0.03360 -0.00034 0.00508 -0.00098 -0.01964 -0.00015 -0.00322 -0.05785 -0.00097 -0.05532 -0.03952 0.04330 -0.00045 0.13872 0.08834 -0.00134 -0.02282 -0.00033 0.03282 0.00107 0.00006 -0.03897 0.00755 0.08060 -0.06618 -0.12487 0.04887 0.06433 -0.00065 0.11642 0.17104 -0.02164 -0.05226 0.00006 0.00576 -0.42131 0.56247 -0.23483 0.01554 -0.00261 0.62258 0.77134 -0.56185 0.00785 -0.32561 -0.10233 0.69481 0.01933 -0.01225 0.00005 0.01232 0.00346 0.00579 0.00078 0.00046 0.00000 0.00559 0.01082 0.00044 -0.00032 0.00002 0.00003 0.00013 0.00123 0.00020 0.00004 -0.00130 -0.00023 -0.00052 0.00013 0.00320 0.00000 0.00157 -0.00261 0.00041 -0.00541 0.00321 -0.00429 0.00002 -0.00647 0.00931 -0.00002 -0.00738 -0.00787 -0.04073 -0.08147 -0.00001 -0.01126 0.00019 -0.00135 0.09143 0.00034 -0.09104 0.05211 0.03447 -0.00022 0.00105 -0.12903 -0.07355 -0.02971 -0.02580 0.00002 -0.00004 -0.00295 0.00005 0.00430 -0.00005 0.00480 0.00009 -0.00358 -0.09993 -0.56733 -0.29675 0.03840 0.30665 0.09682 -0.73158 0.00982 -0.00195 0.00068 0.00086 0.21699 0.55292 0.00586 0.43839 0.56869 0.00096 0.67841 0.39170 -0.00500 -0.83327 -0.00081 -0.59106 0.19074 0.33054 0.00017 0.88473 0.00776 0.00431 -0.59780 1.77895 2.16158 -0.03377 0.35137 0.00310 -0.27825 -0.48520 0.12726 -0.41587 -0.00027 0.07535 -0.00138 0.47351 0.08844 -0.00217 0.08327 -0.03159 -0.11049 -0.01138 2.38019 2.99520 -0.04321 0.03826 -0.00542 -1.32845 -0.03380 -0.00004 -0.30712 0.07350 0.78741 -0.49289 -0.66807 -0.39627 -0.13360 0.00634 -0.99530 -0.08623 0.53439 -0.44022 -0.00247 -0.00270 0.68202 -1.62688 0.37041 0.33018 0.01109 -2.30478 -2.30682 2.27346 -0.03011 1.25085 0.20816 -2.20167 -0.07698 0.08660 -0.00046 -0.12638 -0.01528 -0.04591 0.02011 0.03273 -0.00006 -0.06499 -0.01822 -0.00370 -0.00148 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|20 H 1S|2S|21 H 1S|2S 1.16039 0.82962 0.95036 0.74919 1.06836 0.83162 0.83146 0.14469 0.19293 0.21318 1.16039 0.82961 0.95156 0.75223 0.82236 1.07767 0.82806 0.19360 0.14589 0.21047 1.17426 0.81383 0.75422 0.40395 0.90231 0.80898 0.93899 -0.15787 0.18291 -0.18465 1.17448 0.81369 0.76583 0.47419 0.93709 0.92015 0.68538 -0.06648 -0.02472 0.18736 1.17435 0.81399 0.75248 0.53797 0.92197 0.77842 0.93374 0.08666 0.22972 0.16529 1.17435 0.81399 0.75249 0.53784 0.92205 0.77837 0.93386 0.08659 0.22940 0.16559 1.17416 0.81423 0.72537 0.72911 0.95891 0.85375 0.93675 0.23169 0.13702 0.22293 1.17438 0.81412 0.75760 0.50556 0.91696 0.76222 0.94503 0.02350 0.21996 0.09583 1.17438 0.81412 0.75759 0.50565 0.91698 0.76222 0.94494 0.02346 0.22016 0.09563 1.17439 0.81413 0.75708 0.52127 0.94047 0.76350 0.91940 0.15056 0.22981 -0.03315 1.17420 0.81409 0.74768 0.37206 0.88849 0.89074 0.89231 -0.09594 -0.10549 0.22716 1.17452 0.81354 0.77938 0.31911 0.94762 0.81400 0.80761 0.15677 0.25462 0.19990 1.17450 0.81356 0.77817 0.31335 0.81375 0.95054 0.80920 0.23748 0.15781 0.19742 0.51850 0.23084 0.51851 0.23079 0.50752 0.23346 0.50751 0.23349 0.51165 0.22246 0.51925 0.24053 0.51922 0.24061 0.51939 0.23982 -4.6783 -3.7231 0.0024 5.9790 -85.5422 -83.2047 -67.6070 -2.5091 0.0044 0.0182 -6.7576 -4.4200 11.1776 -2.5091 0.0044 0.0182 -120.8948 -32.5531 -0.0026 4.4196 26.0905 -0.0450 -8.8512 2.3033 0.0138 -0.0502 -2653.8083 -789.1242 -294.9238 47.5156 0.0174 -22.7187 -0.0289 0.0060 0.0733 -543.1885 -412.8745 -172.4249 0.1288 -0.0010 3.8213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:7,10,8,9,5,6,12,13,4,3,11,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:21N1N1C3C3C3C3CC3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s8s9;s4;s1s11;s2s11;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.465591 0.000000 5.003527 3.681790 0.000000 3.571570 3.575757 1.499943 0.000000 5.832770 4.142182 1.418675 2.530791 0.000000 5.831029 4.136024 1.418672 2.530865 2.451272 0.000000 3.721796 5.025835 2.562890 1.507860 3.411835 3.414432 0.000000 7.196061 4.921838 2.453363 3.827205 1.412472 2.826619 4.661083 0.000000 7.194676 4.916749 2.453361 3.827255 2.826612 1.412479 4.662950 2.445534 0.000000 7.791783 5.270032 2.836369 4.336050 2.450445 2.450450 5.177776 1.413674 1.413667 0.000000 2.639223 2.638542 2.505803 1.383760 3.389875 3.387614 2.535881 4.668805 4.667198 5.194617 0.000000 1.195920 3.512626 3.848109 2.472895 4.699294 4.697481 2.959403 6.038799 6.037416 6.610629 1.443304 0.000000 3.520190 1.195484 2.911492 2.471647 3.576633 3.572148 3.869997 4.614969 4.611563 5.057215 1.443158 2.448837 0.000000 5.606112 4.319686 2.182000 2.741344 1.095921 3.444785 3.473155 2.178388 3.922488 3.442872 3.432410 4.560331 3.708846 0.000000 5.602902 4.309247 2.181989 2.741454 3.444779 1.095918 3.477647 3.922492 2.178403 3.442879 3.428459 4.557021 3.701201 4.351001 0.000000 4.454455 5.606504 2.819893 2.151445 3.220571 3.837535 1.107170 4.417182 4.884208 5.126326 3.260888 3.733219 4.499344 3.081391 4.150187 0.000000 4.453435 5.605939 2.820202 2.151420 3.834753 3.224694 1.107174 4.882251 4.420335 5.126836 3.260534 3.732510 4.499060 4.145345 3.088565 1.766694 0.000000 2.973721 5.325456 3.519535 2.189631 4.362524 4.364699 1.101636 5.676785 5.678430 6.234740 2.689288 2.526312 4.130300 4.271913 4.275825 1.798353 1.798341 0.000000 7.931326 5.586292 3.443329 4.702755 2.173730 3.921883 5.469649 1.095289 3.439585 2.179906 5.481687 6.803542 5.370558 2.502631 5.017734 5.065907 5.774823 6.450798 0.000000 7.929096 5.578346 3.443325 4.702826 3.921877 2.173732 5.472465 3.439586 1.095289 2.179901 5.479262 6.801366 5.365373 5.017731 2.502648 5.777979 5.070512 6.453361 4.347145 0.000000 8.875966 6.126436 3.931637 5.431322 3.442738 3.442739 6.240677 2.179946 2.179935 1.095277 6.266874 7.691012 6.038136 4.347203 4.347207 6.138643 6.139181 7.308849 2.512910 2.512897 0.000000 1.5404596 0.5061099 0.4427381 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4195 LenP2D= 14878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -532.496064758310 -532.463744777517 0.032319980793 -532.610827492045 -0.147082714528 -532.627822401611 -0.016994909566 -532.674586800636 -0.046764399025 -532.680531959620 -0.005945158984 -532.680878424315 -0.000346464695 -532.680896435777 -0.000018011462 -532.680901098439 -0.000004662663 -532.680829310207 0.000071788233 -532.680829317408 -0.000000007202 -532.680829482128 -0.000000164719 -532.680829560756 -0.000000078628 -532.680829571025 -0.000000010269 -532.680829571397 -0.000000000372 -532.680829571645 -0.000000000248 -532.680829571657 -0.000000000012 -532.680829571656 0.000000000001 -532.680829572 18 5.306103521565e+02 -2.564307441520e+03 8.374344633958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.84058525e+00 -1.46479928e+00 9.50898364e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.074286110 -0.020678311 0.000041056 -0.015517060 0.074767401 0.000007738 -0.001784664 0.007338329 -0.000061371 0.011004090 -0.025807268 -0.000147796 -0.001248374 -0.000810852 -0.014450567 -0.001231742 -0.000744911 0.014524526 0.009848438 0.008556827 -0.000001245 -0.005048014 0.000629410 -0.008782539 -0.005266793 0.000722013 0.008712205 -0.012918251 0.003032218 0.000123885 0.004026148 -0.003066688 0.000204032 -0.063676752 0.021641562 -0.000087440 0.014591961 -0.064582130 -0.000079276 0.004631724 -0.000436397 -0.003975598 0.004633798 -0.000419288 0.003989939 -0.006201450 -0.002258505 -0.003744392 -0.006193052 -0.002264029 0.003777909 0.007597084 0.000923168 -0.000008110 -0.002642330 0.000870600 -0.005574315 -0.002619368 0.000891641 0.005527115 -0.006271503 0.001695211 0.000004241 0.074767401 0.019065196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -532.691008821150 -532.691146535882 -0.000137714733 -532.691148244107 -0.000001708225 -532.691148442362 -0.000000198255 -532.691149485601 -0.000001043239 -532.691124252948 0.000025232653 -532.691124362743 -0.000000109794 -532.691124249029 0.000000113713 -532.691124432767 -0.000000183738 -532.691124443477 -0.000000010709 -532.691124443631 -0.000000000154 -532.691124443670 -0.000000000039 -532.691124443692 -0.000000000021 -532.691124444 13 5.298181009590e+02 -2.544217814819e+03 8.278883118176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.038252 -14.033360 -9.997901 -9.985184 -9.972864 -9.968347 -9.947226 -9.932347 -9.932326 -9.929857 -9.928548 -9.928504 -9.927518 -0.863255 -0.851009 -0.816067 -0.783895 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1.110463 1.140076 1.140974 1.211176 1.250577 1.306693 1.313468 1.366514 1.480944 22.244707 22.419963 22.530481 22.534960 22.578749 22.596328 22.609539 22.641281 22.651193 22.699772 22.756085 31.457237 31.478963 22.047957 22.047989 15.955785 15.955322 15.947610 15.947725 15.954065 15.954044 15.955703 15.954869 15.956068 15.955725 15.956212 2.112788 2.251751 1.593439 1.598233 1.623914 1.610316 1.522141 1.531516 1.448454 1.512432 1.572941 1.104003 1.281610 1.221044 1.305871 1.133807 1.324721 1.179544 1.187678 1.148268 1.016682 1.600213 1.680474 1.349413 1.444330 1.689308 1.825996 1.621112 1.470026 1.147702 1.210250 1.623881 1.465385 1.382229 1.857008 1.854816 1.999702 1.441149 1.523481 1.605593 1.602584 1.323711 1.375648 1.193088 1.140903 1.165527 1.284640 1.095386 1.295632 1.204199 1.674208 0.920717 0.970120 1.154915 1.313081 1.777137 1.252524 1.333213 1.250399 1.451775 1.400341 1.452080 1.940363 1.200456 1.402925 1.869969 1.488177 1.634154 1.634571 1.627295 1.959476 1.722897 1.781739 2.111054 1.642674 1.531785 1.962084 2.158939 1.686729 2.122671 1.996799 1.736838 2.594214 1.800780 1.813946 1.997863 1.968955 1.860915 1.917918 3.276307 2.079494 1.883908 1.824461 2.045485 2.166444 2.632491 2.040021 2.304806 3.458485 4.208118 3.610216 2.974372 2.974908 2.962616 2.951416 2.983403 3.083100 2.502267 3.281477 2.891031 2.988815 2.968956 2.534098 2.876027 2.717053 2.752810 2.676444 3.762948 3.939380 2.958521 57.413902 57.409218 57.406294 57.404676 57.389662 57.405295 57.412491 57.400501 57.395770 57.389307 57.383358 80.060926 80.057797 5.298181009590D+02 PT833.100S 2017-06-12T07:50:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C H H H H H H H H 0.028218 0.028145 0.363059 0.133030 -0.394585 -0.394521 -0.783929 -0.215147 -0.215120 -0.237457 0.194693 -0.267056 -0.245786 0.250656 0.250705 0.259022 0.259002 0.265888 0.240221 0.240173 0.240785 0.00000 -9.96835 -9.94723 -9.93235 -9.93233 -9.92986 -9.92855 -9.92850 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1.48094 22.24471 22.41996 22.53048 22.53496 22.57875 22.59633 22.60954 22.64128 22.65119 22.69977 22.75608 31.45724 31.47896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03825 -14.03336 -9.99790 -9.98518 -9.97286 -9.96835 -9.94723 -9.93235 -9.93233 -9.92986 -9.92855 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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 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|20 H 1S|2S|21 H 1S|2S 1.16048 0.82958 0.95693 0.77074 1.04824 0.81895 0.82601 0.15202 0.20627 0.22569 1.16048 0.82957 0.95794 0.77119 0.81556 1.05304 0.82278 0.20704 0.15336 0.22334 1.17434 0.81392 0.75063 0.45206 0.87922 0.80116 0.92612 -0.13407 0.18697 -0.17785 1.17453 0.81374 0.76526 0.48883 0.91962 0.91743 0.68117 -0.06790 -0.03458 0.19106 1.17440 0.81402 0.75258 0.55606 0.91209 0.77138 0.92486 0.07801 0.23541 0.15947 1.17440 0.81402 0.75260 0.55602 0.91216 0.77125 0.92488 0.07803 0.23505 0.15963 1.17418 0.81425 0.72427 0.73890 0.95342 0.85702 0.93021 0.22710 0.13780 0.21929 1.17442 0.81415 0.75738 0.51886 0.90673 0.75838 0.93713 0.02552 0.22459 0.09141 1.17442 0.81415 0.75739 0.51886 0.90672 0.75840 0.93711 0.02529 0.22485 0.09133 1.17443 0.81416 0.75691 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-128.2185 -32.8188 -0.0685 4.3739 25.4701 -0.1039 -10.1786 2.5505 -0.0163 -0.0636 -2763.4994 -797.7861 -301.5014 41.2572 -0.3975 -18.5461 -0.3026 -0.2692 -0.0821 -562.3696 -429.6867 -176.4286 0.1375 -0.1298 4.6241 0 -532.6911244 9.242E-9 1.841E-5 -5.0704273,-3.2019416,8.272369,-2.427063,-0.0012909,0.0214961 C01 [X(C11H8N2)] -1.8803437 -1.5136789 0.0001009 @ 0.000055528 0.000007331 -0.000012236 -0.000004530 0.000057213 -0.000033225 0.000007978 0.000013143 -0.000000013 0.000003561 -0.000034858 -0.000004669 -0.000011873 -0.000009265 0.000004624 -0.000003340 0.000019517 -0.000003129 -0.000009142 0.000030367 -0.000009500 0.000007693 0.000001930 -0.000014181 0.000006740 -0.000000267 0.000011910 -0.000007412 -0.000014524 0.000000165 -0.000041296 0.000014653 -0.000009655 -0.000025001 -0.000008652 0.000017938 0.000005944 -0.000044311 0.000057506 0.000002284 -0.000007955 -0.000011325 0.000002578 -0.000008157 0.000010126 0.000003742 -0.000006749 -0.000009696 0.000004545 -0.000004679 0.000007454 0.000022005 -0.000005236 -0.000000997 -0.000004738 -0.000001375 -0.000005180 -0.000004497 -0.000002447 0.000004557 -0.000010769 0.000004321 -0.000000474 160.1311 AuxInfo=1/0/N:7,10,8,9,5,6,12,13,4,3,11,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:21N1N1C3C3C3C3CC3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s8s9;s4;s1s11;s2s11;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000079530 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:7,10,8,9,5,6,12,13,4,3,11,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:21N1N1C3C3C3C3CC3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s8s9;s4;s1s11;s2s11;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10647.inp" -scrdir="/scratch/" chk=000079530-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079530 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000064 0.000023 0.007050 0.002421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.609862e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.8202818090 146 344 146 44 44 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:7,10,8,9,5,6,12,13,4,3,11,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:21N1N1C3C3C3C3CC3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s8s9;s4;s1s11;s2s11;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.465592 0.000000 5.003527 3.681790 0.000000 3.571570 3.575758 1.499943 0.000000 5.832770 4.142183 1.418676 2.530792 0.000000 5.831030 4.136024 1.418672 2.530865 2.451271 0.000000 3.721797 5.025836 2.562890 1.507859 3.411835 3.414432 0.000000 7.196061 4.921838 2.453363 3.827205 1.412471 2.826618 4.661083 0.000000 7.194676 4.916749 2.453361 3.827255 2.826611 1.412479 4.662950 2.445533 0.000000 7.791782 5.270032 2.836369 4.336049 2.450445 2.450449 5.177775 1.413674 1.413666 0.000000 2.639223 2.638542 2.505803 1.383761 3.389875 3.387615 2.535882 4.668805 4.667199 5.194617 0.000000 1.195921 3.512626 3.848108 2.472895 4.699294 4.697481 2.959403 6.038798 6.037416 6.610629 1.443304 0.000000 3.520190 1.195485 2.911491 2.471647 3.576633 3.572148 3.869996 4.614968 4.611563 5.057214 1.443157 2.448837 0.000000 5.606113 4.319687 2.182001 2.741345 1.095922 3.444786 3.473155 2.178388 3.922488 3.442872 3.432410 4.560332 3.708846 0.000000 5.602902 4.309247 2.181988 2.741454 3.444779 1.095918 3.477647 3.922492 2.178404 3.442878 3.428459 4.557021 3.701201 4.351002 0.000000 4.454455 5.606505 2.819893 2.151446 3.220572 3.837535 1.107170 4.417182 4.884208 5.126325 3.260889 3.733220 4.499344 3.081392 4.150187 0.000000 4.453436 5.605940 2.820203 2.151420 3.834753 3.224694 1.107174 4.882251 4.420336 5.126836 3.260535 3.732510 4.499060 4.145346 3.088565 1.766695 0.000000 2.973721 5.325457 3.519535 2.189631 4.362524 4.364699 1.101637 5.676785 5.678430 6.234740 2.689289 2.526312 4.130300 4.271914 4.275825 1.798353 1.798341 0.000000 7.931327 5.586292 3.443329 4.702755 2.173730 3.921883 5.469650 1.095289 3.439584 2.179906 5.481687 6.803542 5.370557 2.502631 5.017734 5.065907 5.774823 6.450798 0.000000 7.929097 5.578347 3.443326 4.702826 3.921877 2.173733 5.472465 3.439586 1.095290 2.179901 5.479262 6.801366 5.365373 5.017731 2.502648 5.777979 5.070512 6.453361 4.347145 0.000000 8.875967 6.126436 3.931637 5.431322 3.442738 3.442739 6.240677 2.179946 2.179935 1.095278 6.266874 7.691012 6.038135 4.347203 4.347207 6.138643 6.139181 7.308850 2.512910 2.512897 0.000000 C11H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.1311 AuxInfo=1/0/N:7,10,8,9,5,6,12,13,4,3,11,1,2/E:(3,4)(5,6)(7,8)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.1,13.1/rA:21N1N1C3C3C3C3CC3C3C3C3C2C2HHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s8s9;s4;s1s11;s2s11;s5;s6;s7;s7;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5404597 0.5061100 0.4427381 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= 4465 NPrTT= 23302 LenC2= 4195 LenP2D= 14878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.08D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -532.518632490993 -532.456977661385 0.061654829609 -532.620247178064 -0.163269516679 -532.648191044502 -0.027943866438 -532.683836990149 -0.035645945647 -532.690823033540 -0.006986043392 -532.691159577554 -0.000336544014 -532.691184735472 -0.000025157918 -532.691189237278 -0.000004501806 -532.691136887668 0.000052349611 -532.691135974579 0.000000913089 -532.691137178679 -0.000001204100 -532.691137174709 0.000000003970 -532.691137200709 -0.000000025999 -532.691137203198 -0.000000002490 -532.691137203579 -0.000000000381 -532.691137203626 -0.000000000047 -532.691137203646 -0.000000000020 -532.691137204 18 5.298180293131e+02 -2.544217647313e+03 8.278881989877e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.80D-15 1.52D-09 XBig12= 3.48D+02 9.86D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.80D-15 1.52D-09 XBig12= 2.10D+02 3.67D+00. 63 vectors produced by pass 2 Test12= 6.80D-15 1.52D-09 XBig12= 1.56D+00 1.67D-01. 63 vectors produced by pass 3 Test12= 6.80D-15 1.52D-09 XBig12= 1.75D-03 8.29D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.52D-09 XBig12= 4.06D-07 9.50D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.52D-09 XBig12= 3.51D-11 6.28D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.52D-09 XBig12= 5.72D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.75D-15 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.772 -4.388 106.773 0.028 0.087 96.384 322.996 -7.960 219.952 0.077 0.268 192.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT813.700S 2017-06-12T07:53:59.000+02:00 -14.03825 -14.03336 -9.99790 -9.98519 -9.97287 -9.96835 -9.94723 -9.93235 -9.93233 -9.92986 -9.92855 -9.92851 -9.92752 -0.86326 -0.85101 -0.81607 -0.78390 -0.71586 -0.69812 -0.68813 -0.60655 -0.56995 -0.55675 -0.54417 -0.49340 -0.45512 -0.43516 -0.42046 -0.40309 -0.39646 -0.39515 -0.37598 -0.37138 -0.34469 -0.33094 -0.32953 -0.32652 -0.32046 -0.31973 -0.31500 -0.30758 -0.25703 -0.24871 -0.24727 -0.11867 -0.06392 -0.06060 -0.05440 -0.02007 -0.00608 0.06171 0.07386 0.07701 0.07709 0.08705 0.10180 0.11491 0.11709 0.11955 0.13064 0.14612 0.14943 0.15613 0.18807 0.19766 0.20550 0.21414 0.21566 0.23754 0.25182 0.25203 0.25964 0.26533 0.27320 0.28829 0.31594 0.31784 0.32632 0.33282 0.34394 0.35355 0.36037 0.36573 0.37999 0.38625 0.38713 0.40615 0.41024 0.41497 0.41830 0.42949 0.44605 0.45851 0.47235 0.47535 0.49081 0.50617 0.52421 0.54135 0.56576 0.58652 0.59127 0.60217 0.61657 0.61875 0.62572 0.66496 0.67232 0.71896 0.72254 0.78182 0.81902 0.82878 0.85611 0.89828 0.89906 0.93151 0.95025 0.98902 1.01571 1.05297 1.06461 1.07301 1.09166 1.11046 1.14008 1.14097 1.21118 1.25058 1.30669 1.31346 1.36651 1.48094 22.24471 22.41996 22.53048 22.53496 22.57875 22.59633 22.60954 22.64128 22.65119 22.69977 22.75608 31.45724 31.47896 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C C C C C H H H H H H H H 0.005110 0.005706 0.327485 0.150766 -0.378265 -0.378042 -0.776381 -0.208573 -0.208524 -0.231811 0.207004 -0.249824 -0.233162 0.244923 0.244989 0.255269 0.255302 0.262212 0.234886 0.234896 0.236035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C 0.005110 0.005706 0.327485 0.150766 -0.133342 -0.133053 -0.003598 0.026313 0.026372 0.004224 0.207004 -0.249824 -0.233162 0.00000 -1.82820189e+00 -1.57624182e+00 3.27939304e-03 1.70771749e+02 -4.38759371e+00 1.06772703e+02 2.76811926e-02 8.70429832e-02 9.63843355e+01 -55.6997 -14.2825 -0.0001 0.0005 0.0006 1.9905 10.2246 61.5817 67.0152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -55.6563 61.5260 67.0149 131.3512 142.8119 158.8476 171.0005 230.5892 275.4104 300.0455 392.6472 429.6770 446.7757 499.2708 529.7046 567.3716 589.4807 614.2244 653.8084 681.2711 703.0690 764.3716 822.3917 851.6948 921.7344 975.5571 987.2813 999.1063 1021.1193 1022.8738 1059.5901 1075.6792 1084.4002 1176.5168 1185.6596 1191.3635 1307.3628 1312.5179 1368.7254 1392.3414 1428.0656 1448.4213 1452.8655 1477.0949 1583.1240 1590.3940 1612.3575 2177.7050 2185.0965 2975.2379 3047.8750 3105.6421 3129.7420 3132.7114 3144.5427 3155.2342 3170.7668 3.9224 7.1153 6.7486 11.0504 1.9314 1.4047 5.2848 7.3511 5.3157 3.4086 2.8320 7.9268 9.5491 4.4933 4.7857 4.4432 11.9964 6.5190 5.8133 6.2353 1.7638 1.8521 3.4393 1.2430 1.3803 1.3850 6.1979 1.3239 1.5786 2.5500 2.4363 2.5591 1.6149 1.0526 6.2304 1.1520 4.6659 1.3870 6.1749 1.1960 2.1687 1.0597 1.1262 2.3176 5.8743 6.3158 6.2230 12.6332 12.6378 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