Gaussian 09 GINC-KIMIK2131 CBGUSER 000081845 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:13,10,11,16,14,15,7,12,8,9,6,4,5,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(15,16)/CRV:2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.1,15.1,16.1/rA:21O1O1O1N2N2N2C3C3C3C3C3C3CC2C2C2HHHHH/rB:;;;;;;s4s7;s5s7;s8;s9;s6s10s11;s7;s1s4;s2s5;s3s6;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8062.inp" -scrdir="/scratch/" chk=000081845.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 000081845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 13 13 13 14 15 16 8 14 9 15 12 16 8 9 13 10 11 12 17 12 18 19 20 21 1.1766 1.1767 1.1766 1.4005 1.1786 1.4004 1.1785 1.3985 1.1793 1.3949 1.3949 1.4964 1.3948 1.3949 1.3949 1.0881 1.3949 1.0881 1.0952 1.0947 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 9 12 8 8 9 4 4 7 5 5 7 8 8 12 9 9 12 6 6 10 7 7 7 19 19 20 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 15 16 9 13 13 7 10 10 7 11 11 12 17 17 12 18 18 10 11 11 19 20 21 20 21 21 112.6089 112.6113 112.6921 119.9992 119.9823 120.0184 120.8949 119.0985 120.0065 120.8479 119.1578 119.9943 119.994 120.0648 119.9404 120.0028 120.05 119.9464 119.9854 120.0114 120.0032 112.0196 110.1217 112.0168 108.6816 105.1343 108.6769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 1 2 3 1 2 3 14 15 16 14 15 16 4 5 6 4 5 6 2 1 1 2 1 1 -1 -1 -1 -2 -2 -2 180.0658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.058 180.0255 179.971 180.0272 179.9778 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 14 14 15 15 16 16 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 7 7 5 5 7 7 8 8 17 17 9 9 18 18 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 9 9 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 10 7 11 10 11 4 10 4 10 5 11 5 11 19 20 21 19 20 21 12 17 12 17 12 18 12 18 6 11 6 11 6 10 6 10 90.0848 -90.0046 -90.0586 90.004 90.0078 -90.0614 179.9005 -0.0093 -0.018 -179.9278 -179.9227 0.0142 -0.0042 179.9327 148.9158 -90.0103 31.0558 -31.0027 90.0712 -148.8627 -179.9116 -0.2324 -0.0002 179.679 179.9283 0.2528 -0.0097 -179.6852 179.9355 0.0047 0.2559 -179.6749 -179.9306 0.0002 -0.2547 179.6761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 126 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= 5671 NPrTT= 30241 LenC2= 5163 LenP2D= 17935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.48D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00813 0.00944 0.01591 0.01688 0.01713 0.01731 0.02079 0.02082 0.02146 0.02156 0.02157 0.02159 0.02181 0.02359 0.04621 0.04637 0.06213 0.07167 0.07244 0.12162 0.13901 0.14209 0.15986 0.16000 0.16001 0.16003 0.16060 0.22997 0.23497 0.24660 0.24895 0.24997 0.25004 0.25339 0.25410 0.25894 0.32808 0.34217 0.34227 0.34288 0.35011 0.35037 0.42441 0.42732 0.43667 0.45554 0.45776 0.46489 0.46497 0.46577 0.48856 1.04088 1.10878 1.16123 1.16479 1.17487 1.17516 RFO step: Lambda=-1.85201266D-06. 1 2 0.00016223 0.00000007 0.00058466 0.00058463 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 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 2.30619 2.30619 2.30601 2.61414 2.28204 2.61414 2.28204 2.61028 2.28148 2.69769 2.69767 2.85628 2.67741 2.67739 2.67436 2.06520 2.67436 2.06520 2.08319 2.09297 2.08321 3.12232 3.12423 3.14029 2.03993 2.12153 2.12162 2.08533 2.06976 2.12810 2.08558 2.06957 2.12803 2.08797 2.09462 2.10059 2.08806 2.09457 2.10056 2.09464 2.09431 2.09423 1.94280 1.94094 1.94279 1.87215 1.88986 1.87212 3.14568 3.14162 3.13812 3.13547 3.14674 3.14137 1.63548 -1.50371 -1.64905 1.49005 1.56972 -1.56922 -3.12775 0.01136 -0.00182 3.13728 3.12789 -0.01112 0.00197 -3.13705 2.63481 -1.56188 0.52457 -0.52319 1.56331 -2.63342 3.13484 -0.00610 -0.00429 3.13796 -3.13521 0.00582 0.00382 -3.13833 3.14071 -0.00354 -0.00154 3.13740 -3.14048 0.00376 0.00168 -3.13726 -0.00001 0.00000 -0.00001 -0.00011 -0.00020 -0.00011 -0.00021 -0.00014 -0.00019 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00007 0.00002 0.00000 -0.00002 0.00006 -0.00004 -0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00006 0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00054 0.00004 0.00051 -0.00006 0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00008 0.00008 0.00028 0.00023 0.00029 0.00022 0.00033 0.00019 0.00000 -0.00002 0.00017 -0.00002 -0.00002 -0.00004 0.00006 -0.00005 0.00006 0.00004 0.00003 0.00004 -0.00091 -0.00088 -0.00099 -0.00008 0.00004 0.00003 0.00006 -0.00012 0.00006 0.00002 -0.00008 0.00006 -0.00005 0.00007 -0.00002 -0.00004 0.00005 -0.00001 -0.00001 -0.00004 0.00005 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00322 0.00025 0.00108 -0.00029 0.00029 -0.00070 0.00015 -0.00031 0.00003 0.00038 0.00046 -0.00005 0.00005 0.00052 -0.00027 0.00019 0.00002 -0.00035 0.00034 -0.00002 0.00018 0.00017 0.00016 -0.00017 -0.00017 -0.00018 -0.00007 0.00001 -0.00053 -0.00046 -0.00017 0.00005 0.00019 0.00041 -0.00017 0.00035 -0.00025 0.00027 0.00034 -0.00018 0.00011 -0.00041 -0.00014 -0.00014 -0.00016 -0.00068 -0.00053 -0.00069 -0.00053 -0.00081 -0.00046 0.00002 0.00004 -0.00036 -0.00002 0.00002 0.00006 -0.00011 0.00010 -0.00011 -0.00008 -0.00007 -0.00009 0.00296 0.00285 0.00324 0.00020 -0.00008 -0.00011 0.00003 0.00012 -0.00015 -0.00009 0.00024 -0.00016 0.00012 -0.00017 0.00005 0.00010 -0.00011 0.00001 -0.00012 0.00022 -0.00010 0.00000 0.00006 0.00002 -0.00003 -0.00003 -0.00003 -0.00093 0.00043 0.00318 0.00028 -0.00029 0.00133 -0.00007 0.00079 -0.00042 -0.00111 -0.00093 -0.00001 -0.00023 -0.00112 0.00046 -0.00042 0.00002 0.00073 -0.00068 0.00003 -0.00031 -0.00031 -0.00029 0.00043 0.00043 0.00045 0.00014 0.00024 0.00101 0.00112 0.00048 -0.00022 -0.00023 -0.00092 0.00045 -0.00047 0.00035 -0.00057 -0.00083 0.00008 -0.00014 0.00078 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00014 0.00016 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00006 0.00036 -0.00001 0.00000 0.00004 0.00001 0.00003 -0.00003 -0.00005 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00003 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 2.30618 2.30618 2.30600 2.61411 2.28202 2.61412 2.28202 2.61025 2.28146 2.69769 2.69767 2.85627 2.67741 2.67739 2.67436 2.06519 2.67437 2.06519 2.08318 2.09296 2.08321 3.12247 3.12437 3.14045 2.03993 2.12153 2.12161 2.08534 2.06975 2.12809 2.08558 2.06958 2.12802 2.08798 2.09461 2.10060 2.08806 2.09456 2.10056 2.09463 2.09433 2.09423 1.94280 1.94094 1.94279 1.87215 1.88986 1.87212 3.14529 3.14168 3.13848 3.13546 3.14675 3.14141 1.63549 -1.50368 -1.64908 1.49000 1.56969 -1.56923 -3.12776 0.01132 -0.00181 3.13727 3.12789 -0.01110 0.00195 -3.13705 2.63480 -1.56189 0.52456 -0.52317 1.56332 -2.63341 3.13484 -0.00608 -0.00426 3.13800 -3.13519 0.00580 0.00383 -3.13837 3.14073 -0.00354 -0.00154 3.13738 -3.14052 0.00375 0.00168 -3.13724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000536 0.000091 0.000729 0.000162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.205568e-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 4 4 5 5 6 6 7 7 7 8 9 10 10 11 11 13 13 13 14 15 16 8 14 9 15 12 16 8 9 13 10 11 12 17 12 18 19 20 21 1.2204 1.2204 1.2203 1.3833 1.2076 1.3833 1.2076 1.3813 1.2073 1.4276 1.4275 1.5115 1.4168 1.4168 1.4152 1.0929 1.4152 1.0929 1.1024 1.1076 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 8 9 12 8 8 9 4 4 7 5 5 7 8 8 12 9 9 12 6 6 10 7 7 7 19 19 20 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 15 16 9 13 13 7 10 10 7 11 11 12 17 17 12 18 18 10 11 11 19 20 21 20 21 21 178.8959 179.005 179.9252 116.8792 121.5549 121.5596 119.4806 118.5884 121.9309 119.4952 118.5778 121.9269 119.6321 120.0127 120.3552 119.6369 120.0098 120.3533 120.0141 119.9952 119.9905 111.314 111.2074 111.3136 107.2663 108.2812 107.2647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 A28 A29 A30 A31 A32 1 2 3 1 2 14 15 16 14 15 4 5 6 4 5 2 1 1 2 1 -1 -1 -1 -2 -2 180.2344 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001 180.0018 179.8008 179.6491 180.2952 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 14 14 15 15 16 16 9 9 13 13 8 8 13 13 8 8 8 9 9 9 4 4 7 7 5 5 7 7 8 8 17 17 9 9 18 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 9 9 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 10 7 11 10 11 4 10 4 10 5 11 5 11 19 20 21 19 20 21 12 17 12 17 12 18 12 18 6 11 6 11 6 10 6 93.706 -86.1564 -94.4837 85.3735 89.9383 -89.9097 -179.2068 0.6508 -0.1045 179.7531 179.2149 -0.6373 0.1126 -179.7396 150.9633 -89.4894 30.0556 -29.9764 89.5709 -150.8841 179.6129 -0.3495 -0.2459 179.7916 -179.6344 0.3332 0.2192 -179.8133 179.9494 -0.2026 -0.0882 179.7597 -179.9364 0.2156 0.0962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.12529999999992 AuxInfo=1/0/N:13,10,11,16,14,15,7,12,8,9,6,4,5,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(15,16)/CRV:2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.1,15.1,16.1/rA:21O1O1O1N2N2N2C3C3C3C3C3C3CC2C2C2HHHHH/rB:;;;;;;s4s7;s5s7;s8;s9;s6s10s11;s7;s1s4;s2s5;s3s6;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.452930 0.000000 6.397189 6.399761 0.000000 2.355159 6.076319 6.038850 0.000000 6.076878 2.355209 6.040850 4.862621 0.000000 6.033871 6.035082 2.355947 4.828533 4.829603 0.000000 3.912395 3.911402 5.542667 2.431709 2.431016 4.188145 0.000000 3.169829 5.062927 5.054573 1.400458 3.702387 3.693620 1.394917 0.000000 5.063874 3.169788 5.055542 3.702826 1.400369 3.693995 1.394861 2.416009 0.000000 3.888859 5.542168 3.900499 2.409694 4.190134 2.418898 2.416043 1.394797 2.789867 0.000000 5.542333 3.889625 3.901520 4.189972 2.410433 2.419222 2.415928 2.789629 1.394893 2.416009 0.000000 5.045575 5.046061 3.170165 3.688338 3.688891 1.398451 2.789694 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-0.23000 1.08642 -0.58092 0.16855 0.17815 -0.15365 0.03516 -0.02525 -1.53290 1.26027 1.50427 -0.80325 0.32292 -0.05405 1.03682 0.06742 -0.12119 -0.00786 0.06801 -0.40690 0.07172 -0.05891 -0.02866 0.03333 0.06052 -0.00627 0.02039 -0.13001 -0.01442 0.07541 0.01314 0.00041 0.00799 0.00028 -0.00604 0.00159 0.02327 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13256 0.85907 0.99305 0.81527 1.18113 1.12799 1.07290 0.37902 0.34081 0.19504 1.13256 0.85907 0.99306 0.81533 1.18058 1.12855 1.07280 0.37873 0.34125 0.19501 1.13256 0.85907 0.99317 0.81431 1.10409 1.20443 1.07348 0.32115 0.39180 0.20436 1.15937 0.83069 0.85727 0.69703 1.04986 0.98289 1.03291 0.24495 0.09118 0.08772 1.15937 0.83069 0.85725 0.69691 1.04923 0.98360 1.03295 0.24350 0.09276 0.08744 1.15937 0.83069 0.85786 0.69393 0.95422 1.07220 1.03807 0.01116 0.30455 0.12460 1.17427 0.81382 0.75032 0.39944 0.91595 0.90883 0.80785 -0.03767 -0.07058 0.22050 1.17428 0.81385 0.75840 0.37739 0.93149 0.84754 0.83637 -0.07246 -0.12315 0.21770 1.17428 0.81385 0.75838 0.37736 0.93072 0.84834 0.83640 -0.07264 -0.12292 0.21773 1.17427 0.81397 0.74545 0.56462 0.91637 0.93602 0.80942 0.16020 0.21473 0.23908 1.17427 0.81397 0.74542 0.56469 0.91609 0.93622 0.80946 0.15978 0.21521 0.23910 1.17430 0.81398 0.75984 0.36558 0.81296 0.96816 0.82908 -0.12929 -0.18843 0.21729 1.17411 0.81431 0.72066 0.72748 0.87105 0.95927 0.93517 0.14960 0.25961 0.22910 1.17442 0.81398 0.79281 0.23736 0.83895 0.81360 0.92715 0.12799 0.11796 0.12171 1.17442 0.81398 0.79281 0.23745 0.83859 0.81386 0.92720 0.12793 0.11807 0.12168 1.17443 0.81403 0.79249 0.23009 0.80754 0.85324 0.91678 0.10861 0.13595 0.12605 0.51217 0.21425 0.51213 0.21437 0.51035 0.23342 0.51223 0.23196 0.51038 0.23332 -0.8611 0.0012 -1.4313 1.6703 -90.6297 -92.5114 -101.1785 -0.0103 0.0316 -0.0024 4.1435 2.2618 -6.4053 -0.0103 0.0316 -0.0024 -24.8879 -0.2543 -4.4746 28.0390 0.2184 -18.3730 -0.1697 0.0015 -19.1562 -0.0235 -2232.7044 -1907.6916 -506.9889 0.2382 -54.8385 -0.0123 -0.3280 2.3583 0.0197 -670.6123 -517.0043 -480.2915 0.3185 33.8605 -0.0521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.12529999999992 AuxInfo=1/0/N:13,10,11,16,14,15,7,12,8,9,6,4,5,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(15,16)/CRV:2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.1,15.1,16.1/rA:21O1O1O1N2N2N2C3C3C3C3C3C3CC2C2C2HHHHH/rB:;;;;;;s4s7;s5s7;s8;s9;s6s10s11;s7;s1s4;s2s5;s3s6;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.106635 0.000000 9.006222 9.011847 0.000000 2.427975 7.077105 7.033756 0.000000 7.078471 2.427982 7.036044 4.853605 0.000000 7.021909 7.023027 2.427590 4.829680 4.829315 0.000000 4.683707 4.682766 6.680525 2.428014 2.428187 4.252936 0.000000 3.811178 6.056063 6.056052 1.383342 3.704309 3.710885 1.427554 0.000000 6.056709 3.811214 6.057520 3.704193 1.383344 3.710766 1.427544 2.432797 0.000000 4.656193 6.633840 4.678967 2.407645 4.206364 2.422082 2.486923 1.416824 2.823240 0.000000 6.633635 4.657281 4.680863 4.206266 2.407504 2.421854 2.486854 2.823141 1.416812 2.451101 0.000000 6.037315 6.038223 3.808891 3.700954 3.700900 1.381303 2.871637 2.448054 2.448106 1.415210 1.415212 0.000000 4.574016 4.572099 8.191989 2.900526 2.900932 5.764402 1.511477 2.565309 2.565358 3.874346 3.874334 4.383099 0.000000 1.220381 8.057676 7.984830 1.207602 5.939353 5.897963 3.520539 2.590825 4.864394 3.496962 5.413490 4.852354 3.626067 0.000000 8.059620 1.220382 7.987590 5.939513 1.207602 5.897448 3.520838 4.864632 2.590849 5.413629 3.496762 4.852257 3.626756 6.967720 0.000000 7.979386 7.980629 1.220287 5.904818 5.904288 1.207307 5.460243 4.867637 4.867444 3.516916 3.516620 2.588609 6.971708 6.909107 6.908344 0.000000 4.479911 7.726620 4.530582 2.639098 5.299209 2.670455 3.470814 2.179610 3.916065 1.092855 3.443629 2.181822 4.744050 3.466891 6.506443 3.511251 0.000000 7.726403 4.481787 4.534021 5.299111 2.638826 2.670055 3.470741 3.915966 2.179568 3.443616 1.092855 2.181804 4.744054 6.506298 3.466455 3.510689 4.350782 0.000000 5.539724 3.792862 8.655992 3.906044 2.565872 6.251647 2.170498 3.433732 2.728020 4.623582 4.122657 4.894446 1.102375 4.630825 2.998747 7.445259 5.568504 4.819938 0.000000 4.725018 4.725269 8.650862 3.297358 3.298909 6.247635 2.173104 3.097557 3.098187 4.375958 4.376300 4.890574 1.107551 3.882903 3.885662 7.440844 5.202640 5.203146 1.779517 0.000000 3.796524 5.536738 8.655187 2.566085 3.905992 6.251653 2.170502 2.728250 3.433523 4.122773 4.623377 4.894388 1.102387 2.999193 4.630748 7.445302 4.820105 5.568258 1.786864 1.779508 0.000000 0.4197971 0.3879067 0.2018837 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= 164 164 164 164 164 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 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= 5671 NPrTT= 30241 LenC2= 4957 LenP2D= 17019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.17D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -772.620638372845 -772.603049013560 0.017589359285 -772.855028851054 -0.251979837494 -772.800361393703 0.054667457350 -772.920788448450 -0.120427054746 -772.930049177806 -0.009260729356 -772.930496886454 -0.000447708648 -772.930523109369 -0.000026222915 -772.930524926410 -0.000001817040 -772.930378417142 0.000146509268 -772.930378634687 -0.000000217545 -772.930378584654 0.000000050033 -772.930378727512 -0.000000142858 -772.930378762799 -0.000000035287 -772.930378763440 -0.000000000641 -772.930378763497 -0.000000000057 -772.930378763524 -0.000000000027 -772.930378764 17 7.713375834483e+02 -3.755504337713e+03 1.236074640992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248072. IVT= 107672 IEndB= 107672 NGot= 4160749568 MDV= 4055001517 LenX= 4055001517 LenY= 4054972176 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.38772425e-01 4.58286656e-04 -5.63104571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.012121228 0.026080954 0.054601172 -0.012265226 -0.025906867 0.054422916 0.031839870 -0.000051693 0.053069629 0.008511502 -0.024857681 -0.097599299 0.008803152 0.024681226 -0.097707671 -0.028347727 -0.000024425 -0.094683581 -0.026917092 0.000220985 -0.004234114 0.027407303 -0.030834916 -0.024987596 0.027569640 0.030797584 -0.024969229 0.008278290 0.012480247 -0.001502993 0.008166727 -0.012691534 -0.001514016 -0.038679752 0.000098240 -0.022227601 -0.007970912 -0.000048941 -0.006215958 -0.021636095 0.043810980 0.070881972 -0.021950016 -0.043762342 0.071173957 0.052256072 -0.000092814 0.066573806 0.002175155 0.003818633 -0.001788095 0.002150530 -0.003778932 -0.001783758 -0.000320571 -0.007023550 0.001069374 -0.006658893 0.000015320 0.006387637 -0.000290730 0.007069526 0.001033448 0.097707671 0.033772954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.037426974673 -773.037514397185 -0.000087422511 -773.037512804096 0.000001593088 -773.037514842037 -0.000002037941 -773.037514970162 -0.000000128126 -773.037515009876 -0.000000039714 -773.037515010578 -0.000000000702 -773.037515010705 -0.000000000126 -773.037515010715 -0.000000000011 -773.037515010730 -0.000000000014 -773.037515011 10 7.694742774850e+02 -3.622666695555e+03 1.170935572414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248072. IVT= 107672 IEndB= 107672 NGot= 4160749568 MDV= 4055001517 LenX= 4055001517 LenY= 4054972176 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826762 -18.826762 -18.824540 -14.065676 -14.065675 -14.063713 -10.059702 -10.059700 -10.057869 -10.006312 -10.006195 -10.006178 -9.959848 -9.946596 -9.946565 -9.921982 -1.024640 -1.024622 -1.022427 -0.921510 -0.915264 -0.913895 -0.826563 -0.763432 -0.755589 -0.693594 -0.647912 -0.643060 -0.609680 -0.502853 -0.497714 -0.495404 -0.462973 -0.446099 -0.442555 -0.441886 -0.439564 -0.434957 -0.433813 -0.423895 -0.423306 -0.409421 -0.402088 -0.389977 -0.370164 -0.370133 -0.359467 -0.333453 -0.327872 -0.281251 -0.280322 -0.269924 -0.268272 -0.235950 -0.230190 -0.093519 -0.089910 -0.029300 -0.018868 -0.017344 -0.004422 0.016346 0.030865 0.032727 0.035590 0.037154 0.075659 0.089399 0.090378 0.107464 0.120687 0.124061 0.124581 0.150630 0.151054 0.167456 0.181987 0.191038 0.205166 0.210773 0.218730 0.223386 0.226562 0.243634 0.268361 0.277978 0.281471 0.282385 0.285407 0.287409 0.299675 0.309627 0.321280 0.325373 0.327514 0.336850 0.344876 0.363195 0.370132 0.376346 0.393114 0.393139 0.407589 0.411371 0.482702 0.504772 0.520906 0.531374 0.552274 0.563358 0.564323 0.578826 0.580814 0.585005 0.616863 0.634405 0.643010 0.659664 0.672522 0.674932 0.692487 0.729656 0.730489 0.754453 0.759118 0.766022 0.790253 0.793462 0.811215 0.846572 0.875786 0.883288 0.887542 0.893021 0.928548 0.932199 0.952271 1.009011 1.055904 1.074471 1.102757 1.142648 1.170417 1.186776 1.192766 1.227298 1.250162 1.292766 1.327832 1.338371 1.380215 1.600534 1.601149 1.605962 22.242229 22.339598 22.344326 22.351437 22.491790 22.546670 22.594652 22.640071 22.654843 22.746703 31.453245 31.465753 31.466363 41.445823 41.446247 41.447790 29.117728 29.117728 29.117755 22.042859 22.043049 22.042940 15.954023 15.954072 15.954370 15.957519 15.955960 15.957474 15.954409 15.952657 15.953761 15.955797 2.762668 2.763325 2.763401 2.119704 2.212079 2.211933 1.730647 1.769130 1.840581 1.594749 1.671313 1.817501 1.601502 1.514099 1.701566 1.537947 1.345067 1.282911 2.624475 2.594000 2.579974 1.506023 1.491618 1.607173 1.566959 1.672647 1.185588 1.294735 1.266247 1.491275 1.246911 1.711278 1.736669 2.175159 2.184891 1.993928 2.192078 1.673736 1.669549 1.680914 1.717479 2.167659 2.354464 2.358765 2.402871 2.394175 2.346447 2.351967 2.167823 2.267713 1.349852 1.416528 1.960366 1.291018 1.093936 1.273916 1.099094 1.303731 1.291137 1.128143 2.044993 1.379143 1.993615 1.157117 1.146175 1.413925 1.675838 1.464483 1.331840 1.474995 1.537762 1.019716 2.232751 1.920592 1.688693 1.711596 1.377528 1.963860 1.252398 1.697561 1.627950 1.818063 1.510225 2.079132 2.618045 2.499279 1.490208 1.515475 2.285233 1.554014 2.583441 2.361433 2.781831 2.237534 3.124828 2.136285 2.055061 3.173085 2.135944 2.319793 2.322419 2.092971 2.374100 2.379848 2.687346 2.460789 2.909294 2.671584 2.562221 2.714876 2.477761 2.475082 2.606167 2.475187 2.902788 4.745524 4.583855 4.846842 3.187808 3.329309 3.075082 3.041082 2.697439 2.811050 3.005415 2.935407 2.816132 2.786939 2.876670 2.767845 2.842530 3.266507 3.822023 3.784734 3.332721 4.895297 4.878270 4.869086 57.416716 57.404551 57.403838 57.403617 57.406160 57.409701 57.399671 57.396562 57.392876 57.383510 80.066015 80.068643 80.068430 105.845693 105.845565 105.845588 7.694742774850D+02 PT1473.200S 2017-06-13T04:40:32.000+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 O O O N N N C C C C C C C C C C H H H H H -0.096845 -0.096933 -0.098417 -0.033882 -0.033701 -0.046654 0.117284 0.238572 0.238489 -0.574139 -0.574210 0.376513 -0.840372 0.034064 0.034020 0.040785 0.273579 0.273503 0.256236 0.255807 0.256302 0.00000 -14.06371 -10.05970 -10.05970 -10.05787 -10.00631 -10.00620 -10.00618 -9.95985 -9.94660 -9.94656 -9.92198 -1.02464 -1.02462 -1.02243 -0.92151 -0.91526 -0.91389 -0.82656 -0.76343 -0.75559 -0.69359 -0.64791 -0.64306 -0.60968 -0.50285 -0.49771 -0.49540 -0.46297 -0.44610 -0.44255 -0.44189 -0.43956 -0.43496 -0.43381 -0.42389 -0.42331 -0.40942 -0.40209 -0.38998 -0.37016 -0.37013 -0.35947 -0.33345 -0.32787 -0.28125 -0.28032 -0.26992 -0.26827 -0.23595 -0.23019 -0.09352 -0.08991 -0.02930 -0.01887 -0.01734 -0.00442 0.01635 0.03086 0.03273 0.03559 0.03715 0.07566 0.08940 0.09038 0.10746 0.12069 0.12406 0.12458 0.15063 0.15105 0.16746 0.18199 0.19104 0.20517 0.21077 0.21873 0.22339 0.22656 0.24363 0.26836 0.27798 0.28147 0.28238 0.28541 0.28741 0.29968 0.30963 0.32128 0.32537 0.32751 0.33685 0.34488 0.36319 0.37013 0.37635 0.39311 0.39314 0.40759 0.41137 0.48270 0.50477 0.52091 0.53137 0.55227 0.56336 0.56432 0.57883 0.58081 0.58500 0.61686 0.63441 0.64301 0.65966 0.67252 0.67493 0.69249 0.72966 0.73049 0.75445 0.75912 0.76602 0.79025 0.79346 0.81121 0.84657 0.87579 0.88329 0.88754 0.89302 0.92855 0.93220 0.95227 1.00901 1.05590 1.07447 1.10276 1.14265 1.17042 1.18678 1.19277 1.22730 1.25016 1.29277 1.32783 1.33837 1.38022 1.60053 1.60115 1.60596 22.24223 22.33960 22.34433 22.35144 22.49179 22.54667 22.59465 22.64007 22.65484 22.74670 31.45324 31.46575 31.46636 41.44582 41.44625 41.44779 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82676 -18.82676 -18.82454 -14.06568 -14.06567 -14.06371 -10.05970 -10.05970 -10.05787 -10.00631 -10.00620 -10.00618 -9.95985 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 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0.20474 0.19512 0.23683 1.17432 0.81400 0.75117 0.58234 0.90529 0.93268 0.79560 0.20465 0.19518 0.23686 1.17431 0.81423 0.76329 0.26196 0.80431 0.96038 0.83590 -0.02277 -0.30608 0.20485 1.17416 0.81433 0.72133 0.72816 0.85700 0.95071 0.93298 0.13221 0.23397 0.23037 1.17436 0.81463 0.77272 0.35354 0.83531 0.91342 0.81097 0.14712 0.15309 0.13959 1.17436 0.81463 0.77272 0.35351 0.83605 0.91268 0.81097 0.14671 0.15353 0.13957 1.17436 0.81467 0.77293 0.35549 0.94675 0.80129 0.81108 0.15886 0.14389 0.13811 0.50901 0.21528 0.50902 0.21531 0.50787 0.25112 0.50403 0.24241 0.50786 0.25115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N C C C C C C C C C C H H H H H -0.161855 -0.161894 -0.164106 0.067299 0.067292 0.062785 0.121919 0.339178 0.339101 -0.592073 -0.592078 0.509608 -0.775215 -0.114751 -0.114738 -0.117429 0.275717 0.275673 0.241016 0.253566 0.240987 0.00000 -3.39563257e-01 -1.83246123e-03 -2.32237394e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8631 -0.0047 -0.0059 0.8631 -109.7210 -112.9384 -88.6139 -0.0563 0.0051 0.0022 -5.9632 -9.1807 15.1439 -0.0563 0.0051 0.0022 -117.1153 -1.0244 35.6132 103.6649 0.8670 12.6724 1.7531 -0.0008 12.6990 -0.0187 -3994.4546 -3663.8680 -101.7497 -0.5756 -2.1994 -0.6685 0.6726 -12.7710 0.4955 -1211.3084 -519.6729 -475.0624 0.1323 -10.0326 -0.0181 0 -773.037515 6.705E-9 1.589E-4 -4.433494,-6.8256016,11.2590956,-0.0418752,0.0037564,0.0016333 C01 [X(C10H5N3O3)] -0.3395633 -0.0018325 -0.0023224 @ -0.000202561 -0.000117080 -0.000045031 0.000015633 -0.000005542 -0.000053283 -0.000008782 -0.000219918 -0.000020488 -0.000514075 -0.000184137 -0.000021015 -0.000460277 0.000139851 -0.000041665 0.000046578 -0.000068270 0.000021712 0.000017554 -0.000018243 0.000013166 0.000066328 0.000196905 0.000002203 0.000157724 -0.000265287 0.000005310 -0.000020646 -0.000011728 -0.000027663 -0.000059233 0.000051875 -0.000034650 0.000175024 -0.000109413 0.000009643 0.000040844 -0.000004350 0.000000487 0.000666248 0.000146741 0.000060425 0.000287527 0.000077343 0.000088781 -0.000182356 0.000389065 0.000016329 -0.000002847 0.000010059 0.000018971 -0.000000805 -0.000005785 0.000011977 -0.000009365 0.000004971 0.000002489 -0.000003801 -0.000000223 -0.000008138 -0.000008712 -0.000006834 0.000000437 210.12529999999992 AuxInfo=1/0/N:13,10,11,16,14,15,7,12,8,9,6,4,5,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(15,16)/CRV:2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.1,15.1,16.1/rA:21O1O1O1N2N2N2C3C3C3C3C3C3CC2C2C2HHHHH/rB:;;;;;;s4s7;s5s7;s8;s9;s6s10s11;s7;s1s4;s2s5;s3s6;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000081845 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H5N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:13,10,11,16,14,15,7,12,8,9,6,4,5,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(15,16)/CRV:2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.1,15.1,16.1/rA:21O1O1O1N2N2N2C3C3C3C3C3C3CC2C2C2HHHHH/rB:;;;;;;s4s7;s5s7;s8;s9;s6s10s11;s7;s1s4;s2s5;s3s6;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17595.inp" -scrdir="/scratch/" chk=000081845-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000666 0.000159 0.146621 0.037760 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.961488e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 909.2193541539 170 404 170 55 55 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 0 210.12529999999992 AuxInfo=1/0/N:13,10,11,16,14,15,7,12,8,9,6,4,5,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(15,16)/CRV:2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.1,15.1,16.1/rA:21O1O1O1N2N2N2C3C3C3C3C3C3CC2C2C2HHHHH/rB:;;;;;;s4s7;s5s7;s8;s9;s6s10s11;s7;s1s4;s2s5;s3s6;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 9.106635 0.000000 9.006222 9.011847 0.000000 2.427974 7.077105 7.033756 0.000000 7.078470 2.427983 7.036044 4.853605 0.000000 7.021909 7.023027 2.427590 4.829680 4.829315 0.000000 4.683707 4.682767 6.680524 2.428014 2.428187 4.252936 0.000000 3.811178 6.056064 6.056051 1.383342 3.704309 3.710885 1.427555 0.000000 6.056708 3.811214 6.057519 3.704193 1.383344 3.710766 1.427543 2.432797 0.000000 4.656193 6.633840 4.678967 2.407645 4.206364 2.422082 2.486922 1.416823 2.823239 0.000000 6.633635 4.657281 4.680863 4.206267 2.407504 2.421854 2.486854 2.823141 1.416812 2.451101 0.000000 6.037315 6.038223 3.808890 3.700954 3.700901 1.381302 2.871637 2.448055 2.448106 1.415211 1.415213 0.000000 4.574016 4.572099 8.191989 2.900527 2.900931 5.764401 1.511478 2.565309 2.565357 3.874345 3.874333 4.383099 0.000000 1.220380 8.057676 7.984830 1.207602 5.939353 5.897963 3.520539 2.590825 4.864394 3.496962 5.413491 4.852355 3.626067 0.000000 8.059620 1.220383 7.987590 5.939513 1.207602 5.897447 3.520838 4.864632 2.590849 5.413628 3.496762 4.852256 3.626755 6.967721 0.000000 7.979386 7.980629 1.220287 5.904819 5.904289 1.207307 5.460243 4.867637 4.867445 3.516916 3.516621 2.588609 6.971708 6.909108 6.908344 0.000000 4.479910 7.726621 4.530582 2.639098 5.299210 2.670456 3.470813 2.179609 3.916065 1.092855 3.443630 2.181823 4.744050 3.466891 6.506443 3.511252 0.000000 7.726403 4.481787 4.534021 5.299112 2.638826 2.670055 3.470741 3.915967 2.179569 3.443617 1.092855 2.181804 4.744054 6.506299 3.466455 3.510690 4.350783 0.000000 5.539724 3.792862 8.655992 3.906044 2.565871 6.251647 2.170498 3.433732 2.728019 4.623581 4.122657 4.894446 1.102374 4.630825 2.998746 7.445259 5.568503 4.819938 0.000000 4.725018 4.725270 8.650862 3.297357 3.298909 6.247634 2.173105 3.097557 3.098187 4.375957 4.376300 4.890574 1.107551 3.882903 3.885662 7.440844 5.202640 5.203147 1.779517 0.000000 3.796524 5.536738 8.655186 2.566086 3.905991 6.251653 2.170502 2.728251 3.433523 4.122773 4.623377 4.894389 1.102387 2.999193 4.630748 7.445303 4.820105 5.568258 1.786864 1.779507 0.000000 C10H5N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:13,10,11,16,14,15,7,12,8,9,6,4,5,3,1,2/E:(2,3)(5,6)(9,10)(12,13)(15,16)/CRV:2.3,3.3,4.2,5.2,6.2,7.3,8.3,9.3,10.3,11.2,12.2,13.2,14.1,15.1,16.1/rA:21O1O1O1N2N2N2C3C3C3C3C3C3CC2C2C2HHHHH/rB:;;;;;;s4s7;s5s7;s8;s9;s6s10s11;s7;s1s4;s2s5;s3s6;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4197971 0.3879067 0.2018837 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= 5671 NPrTT= 30241 LenC2= 4957 LenP2D= 17019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 4.17D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -772.738045002525 -772.529761638620 0.208283363906 -772.775489554335 -0.245727915715 -772.754936907642 0.020552646693 -773.022773377788 -0.267836470146 -773.036911125264 -0.014137747477 -773.037404598239 -0.000493472975 -773.037514627743 -0.000110029504 -773.037536975763 -0.000022348020 -773.037538906336 -0.000001930573 -773.037514277405 0.000024628931 -773.037514244618 0.000000032787 -773.037514392200 -0.000000147582 -773.037514492856 -0.000000100656 -773.037514540607 -0.000000047751 -773.037514540997 -0.000000000390 -773.037514541046 -0.000000000049 -773.037514541053 -0.000000000008 -773.037514541077 -0.000000000023 -773.037514541 19 7.694742821136e+02 -3.622666752757e+03 1.170935601949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248348. IVT= 107948 IEndB= 107948 NGot= 4160749568 MDV= 4055001241 LenX= 4055001241 LenY= 4054971900 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= 14535 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= 4160749184 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146909. 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= 14535 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= 9.58D-15 1.52D-09 XBig12= 5.63D+02 1.41D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.58D-15 1.52D-09 XBig12= 2.37D+02 4.07D+00. 63 vectors produced by pass 2 Test12= 9.58D-15 1.52D-09 XBig12= 1.00D+00 2.13D-01. 63 vectors produced by pass 3 Test12= 9.58D-15 1.52D-09 XBig12= 9.64D-04 4.06D-03. 60 vectors produced by pass 4 Test12= 9.58D-15 1.52D-09 XBig12= 2.53D-07 7.58D-05. 18 vectors produced by pass 5 Test12= 9.58D-15 1.52D-09 XBig12= 2.29D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.52D-09 XBig12= 8.29D-15 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.361 0.028 208.148 -0.782 0.013 53.565 441.629 0.196 438.653 -2.201 0.056 77.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.800S 2017-06-13T04:42:13.000+02:00 -18.82676 -18.82676 -18.82454 -14.06568 -14.06567 -14.06371 -10.05970 -10.05970 -10.05787 -10.00631 -10.00619 -10.00618 -9.95985 -9.94660 -9.94656 -9.92198 -1.02464 -1.02462 -1.02243 -0.92151 -0.91526 -0.91389 -0.82656 -0.76343 -0.75559 -0.69359 -0.64791 -0.64306 -0.60968 -0.50285 -0.49771 -0.49540 -0.46297 -0.44610 -0.44255 -0.44189 -0.43956 -0.43496 -0.43381 -0.42389 -0.42331 -0.40942 -0.40209 -0.38998 -0.37016 -0.37013 -0.35947 -0.33345 -0.32787 -0.28125 -0.28032 -0.26992 -0.26827 -0.23595 -0.23019 -0.09352 -0.08991 -0.02930 -0.01887 -0.01734 -0.00442 0.01635 0.03086 0.03273 0.03559 0.03715 0.07566 0.08940 0.09038 0.10746 0.12069 0.12406 0.12458 0.15063 0.15105 0.16746 0.18199 0.19104 0.20517 0.21077 0.21873 0.22339 0.22656 0.24363 0.26836 0.27798 0.28147 0.28239 0.28541 0.28741 0.29968 0.30963 0.32128 0.32537 0.32751 0.33685 0.34488 0.36320 0.37013 0.37635 0.39311 0.39314 0.40759 0.41137 0.48270 0.50477 0.52091 0.53138 0.55227 0.56336 0.56432 0.57883 0.58081 0.58500 0.61686 0.63441 0.64301 0.65966 0.67252 0.67493 0.69249 0.72966 0.73049 0.75445 0.75912 0.76602 0.79025 0.79346 0.81121 0.84657 0.87579 0.88329 0.88754 0.89302 0.92855 0.93220 0.95227 1.00901 1.05590 1.07447 1.10276 1.14265 1.17042 1.18678 1.19277 1.22730 1.25016 1.29277 1.32783 1.33837 1.38022 1.60053 1.60115 1.60596 22.24223 22.33960 22.34433 22.35144 22.49179 22.54667 22.59465 22.64007 22.65484 22.74670 31.45325 31.46575 31.46636 41.44582 41.44625 41.44779 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 O O O N N N C C C C C C C C C C H H H H H -0.161855 -0.161895 -0.164105 0.067296 0.067289 0.062784 0.121903 0.339192 0.339112 -0.592076 -0.592079 0.509607 -0.775210 -0.114752 -0.114738 -0.117428 0.275717 0.275673 0.241015 0.253565 0.240986 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C C C C C C -0.161855 -0.161895 -0.164105 0.067296 0.067289 0.062784 0.121903 0.339192 0.339112 -0.316359 -0.316407 0.509607 -0.039644 -0.114752 -0.114738 -0.117428 0.00000 -3.39565425e-01 -1.58068693e-03 -2.36710822e-04 2.17361076e+02 2.79917593e-02 2.08147543e+02 -7.81882234e-01 1.27376417e-02 5.35653332e+01 -75.7182 -53.9817 -32.7528 -31.9860 -4.9441 -2.3505 -0.0002 0.0001 0.0002 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 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