Gaussian 09 GINC-KIMIK2078 CBGUSER 000255660 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:6,8,4,7,10,12,11,5,9,3,2,1/CRV:4.3,5.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:22O1NN1CC3CC3CC3C3C3C2HHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s2;s7s9;s1s9;s3s8;s4;s4;s6;s6;s2;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7032.inp" -scrdir="/scratch/" chk=000255660.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R22 1 2 2 2 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 5 9 17 12 5 6 13 14 7 8 15 16 10 18 12 19 20 10 11 21 22 1.2173 1.3871 1.4069 1.0064 1.1554 1.4874 1.5359 1.113 1.1105 1.4099 1.5366 1.1088 1.1105 1.4126 1.0712 1.4534 1.1157 1.1161 1.4064 1.4622 1.0731 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 A35 A36 5 5 9 5 5 5 6 6 13 2 2 4 4 4 4 8 8 15 5 5 10 6 6 6 12 12 19 2 2 10 7 7 9 1 1 9 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 9 17 17 6 13 14 13 14 14 4 7 7 8 15 16 15 16 16 10 18 18 12 19 20 19 20 20 10 11 11 9 21 21 9 22 22 108.8256 127.6139 123.5601 110.9051 109.0966 111.0313 110.083 110.4405 105.1224 122.8449 107.9979 129.1567 111.0543 110.2191 109.7786 110.1019 110.0719 105.4696 107.8091 125.8802 126.3107 111.1206 110.4876 110.3676 109.5589 109.5366 105.6204 107.6334 122.1266 130.24 107.734 126.1742 126.0918 122.2436 122.0498 115.7067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 3 3 12 12 8 8 15 15 -1 -2 180.1458 estimate D2E/DX2|estimate D2E/DX2 179.9208 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 17 17 5 5 17 17 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 2 2 4 4 4 4 4 15 15 15 16 16 16 5 5 18 18 2 2 11 11 2 2 10 10 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 5 5 5 5 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 4 7 4 7 10 11 10 11 2 7 2 7 2 7 8 15 16 8 15 16 8 15 16 10 18 10 18 12 19 20 12 19 20 12 19 20 9 21 9 21 7 21 7 21 1 22 1 22 -179.8084 -0.0471 -0.0391 179.7222 0.0301 -179.8931 -179.7505 0.3262 87.0207 -92.6865 -151.5647 28.7281 -36.1672 144.1256 177.9936 -59.714 56.0399 57.1604 179.4528 -64.7933 -58.4787 63.8137 179.5676 0.0458 -179.95 179.7872 -0.2086 179.7416 57.9085 -58.5358 57.3811 -64.4519 179.1037 -58.4758 179.6912 63.2468 -0.0271 179.9647 179.9686 -0.0395 -0.0015 -179.9933 179.9134 -0.0785 0.1868 -179.8219 -179.7174 0.2739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3903 LenP2D= 13591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.74D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00281 0.00292 0.01261 0.01442 0.01644 0.01682 0.01935 0.01964 0.03640 0.03922 0.04094 0.04369 0.04531 0.04744 0.05434 0.05852 0.06065 0.07274 0.07989 0.08128 0.09517 0.09733 0.11965 0.12950 0.14809 0.16002 0.16024 0.16102 0.16300 0.17861 0.21326 0.21997 0.22207 0.22886 0.23258 0.24810 0.27490 0.29109 0.29628 0.31941 0.32011 0.32247 0.32473 0.32547 0.32692 0.33210 0.34207 0.36115 0.36962 0.37229 0.39162 0.39811 0.40244 0.43558 0.45559 0.46500 0.47609 0.79411 1.23961 RFO step: Lambda=-1.44848362D-08. 1 2 3 0.00175430 0.00000134 0.00000000 0.00000090 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A35 A36 A37 A38 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.40557 2.61769 2.64835 1.93132 2.25501 2.84412 2.93859 2.08903 2.09675 2.67713 2.93719 2.08942 2.08782 2.69510 2.05805 2.78308 2.09327 2.09291 2.67554 2.73920 2.05842 2.10601 1.92591 2.23213 2.12508 1.97524 1.89180 1.92536 1.90466 1.90267 1.86049 2.14124 1.87054 2.27112 1.93456 1.92430 1.91352 1.91016 1.91535 1.86465 1.88428 2.18234 2.21656 1.96743 1.92073 1.91908 1.89463 1.89507 1.86373 1.86874 2.10768 2.30673 1.87530 2.21911 2.18877 2.15102 2.12029 2.01188 3.12928 3.14916 -3.11930 -0.00083 0.03439 -3.13032 0.00112 -3.13323 3.13148 -0.00287 1.32679 -1.78591 -2.84112 0.32936 -0.81015 2.36033 3.13660 -1.02876 1.01943 1.02860 -3.13675 -1.08857 -0.99706 1.12077 -3.11423 0.00021 3.13872 3.11636 -0.02832 -3.13764 1.02778 -1.02049 1.01941 -1.09835 3.13657 -1.02155 -3.13932 1.09560 0.00047 3.13841 -3.13797 -0.00002 -0.00095 -3.13898 3.13224 -0.00578 0.00028 -3.14139 -3.13197 0.00954 0.00008 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -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 -0.00001 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 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00008 -0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00003 -0.00015 0.00008 -0.00029 -0.00007 -0.00016 -0.00012 -0.00002 0.00002 -0.00219 -0.00247 -0.00217 -0.00245 -0.00222 -0.00250 0.00011 0.00007 0.00010 0.00013 0.00009 0.00012 0.00015 0.00011 0.00014 0.00003 0.00000 0.00028 0.00024 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00002 -0.00002 -0.00003 -0.00012 -0.00002 -0.00009 0.00002 0.00017 0.00006 0.00012 0.00002 -0.00009 -0.00001 -0.00004 0.00004 0.00012 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00003 -0.00010 0.00007 -0.00003 0.00000 -0.00001 0.00003 0.00006 -0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00010 -0.00008 -0.00003 -0.00001 0.00005 0.00000 0.00004 0.00015 -0.00004 0.00020 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00059 -0.00034 -0.00059 -0.00034 -0.00059 -0.00034 -0.00011 -0.00005 -0.00012 -0.00011 -0.00004 -0.00011 -0.00007 0.00000 -0.00007 0.00004 0.00012 -0.00017 -0.00010 0.00009 0.00006 0.00013 0.00005 0.00003 0.00010 0.00004 0.00002 0.00009 -0.00002 0.00005 -0.00010 -0.00003 0.00000 -0.00007 0.00000 -0.00008 -0.00005 -0.00005 -0.00005 -0.00005 0.00009 0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00006 -0.00007 0.00006 0.00003 -0.00005 -0.00003 -0.00002 -0.00004 0.00006 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00004 -0.00010 0.00006 -0.00002 -0.00001 0.00000 0.00003 0.00005 -0.00004 0.00002 0.00010 -0.00012 -0.00003 0.00011 -0.00008 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00009 -0.00006 -0.00013 -0.00009 -0.00004 0.00001 -0.00278 -0.00281 -0.00275 -0.00279 -0.00280 -0.00284 -0.00001 0.00002 -0.00002 0.00002 0.00006 0.00002 0.00008 0.00011 0.00007 0.00007 0.00011 0.00010 0.00014 0.00005 0.00003 0.00009 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00006 -0.00015 0.00003 -0.00019 -0.00001 0.00017 -0.00001 0.00012 -0.00006 -0.00013 -0.00005 -0.00008 0.00000 2.40567 2.61772 2.64833 1.93132 2.25499 2.84409 2.93859 2.08901 2.09677 2.67713 2.93720 2.08944 2.08783 2.69509 2.05806 2.78304 2.09328 2.09292 2.67555 2.73918 2.05843 2.10599 1.92592 2.23211 2.12510 1.97530 1.89173 1.92542 1.90469 1.90262 1.86046 2.14122 1.87051 2.27117 1.93457 1.92433 1.91348 1.91017 1.91538 1.86463 1.88432 2.18224 2.21662 1.96742 1.92071 1.91908 1.89466 1.89512 1.86369 1.86876 2.10778 2.30662 1.87527 2.21921 2.18869 2.15101 2.12027 2.01190 3.12926 3.14917 -3.11930 -0.00080 0.03430 -3.13039 0.00099 -3.13332 3.13145 -0.00286 1.32402 -1.78872 -2.84387 0.32658 -0.81295 2.35750 3.13659 -1.02873 1.01941 1.02862 -3.13670 -1.08855 -0.99699 1.12088 -3.11416 0.00028 3.13883 3.11646 -0.02818 -3.13759 1.02781 -1.02039 1.01941 -1.09837 3.13661 -1.02154 -3.13932 1.09566 0.00032 3.13844 -3.13816 -0.00003 -0.00079 -3.13899 3.13236 -0.00584 0.00015 -3.14144 -3.13205 0.00954 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.005496 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.825920e-08 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 R22 1 2 2 2 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 5 9 17 12 5 6 13 14 7 8 15 16 10 18 12 19 20 10 11 21 22 1.273 1.3852 1.4014 1.022 1.1933 1.505 1.555 1.1055 1.1096 1.4167 1.5543 1.1057 1.1048 1.4262 1.0891 1.4727 1.1077 1.1075 1.4158 1.4495 1.0893 1.1145 -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|-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 A31 A32 A33 A34 A35 A36 5 5 9 5 5 5 6 6 13 2 2 4 4 4 4 8 8 15 5 5 10 6 6 6 12 12 19 2 2 10 7 7 9 1 1 9 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 9 17 17 6 13 14 13 14 14 4 7 7 8 15 16 15 16 16 10 18 18 12 19 20 19 20 20 10 11 11 9 21 21 9 22 22 110.3465 127.8918 121.758 113.1728 108.3921 110.3153 109.1292 109.015 106.5985 122.6842 107.1743 130.1254 110.8422 110.2542 109.6368 109.4444 109.7417 106.8367 107.9612 125.0389 126.9996 112.7257 110.0495 109.9552 108.5545 108.5795 106.784 107.0711 120.7613 132.166 107.4468 127.1454 125.4074 123.2442 121.4835 115.2723 -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 A37 3 12 8 15 -1 179.2943 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 9 17 17 5 5 17 17 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 2 2 4 4 4 4 4 15 15 15 16 16 16 5 5 18 18 2 2 11 11 2 2 10 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 5 5 5 5 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 4 7 4 7 10 11 10 11 2 7 2 7 2 7 8 15 16 8 15 16 8 15 16 10 18 10 18 12 19 20 12 19 20 12 19 20 9 21 9 21 7 21 7 21 1 22 1 -178.7229 -0.0476 1.9704 -179.3543 0.0642 -179.5209 179.4208 -0.1644 76.0197 -102.3251 -162.7841 18.8711 -46.418 135.2372 179.7137 -58.9434 58.409 58.9344 -179.7227 -62.3702 -57.1275 64.2154 -178.4321 0.0122 179.8355 178.5541 -1.6226 -179.7735 58.8875 -58.4696 58.408 -62.9309 179.7119 -58.5307 -179.8696 62.7733 0.0266 179.8176 -179.7922 -0.0013 -0.0547 -179.8502 179.4643 -0.3312 0.0162 -179.9883 -179.4488 -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|-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 0 152.10909999999996 AuxInfo=1/0/N:6,8,4,7,10,12,11,5,9,3,2,1/CRV:4.3,5.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:22O1NN1CC3CC3CC3C3C3C2HHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s2;s7s9;s1s9;s3s8;s4;s4;s6;s6;s2;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.864415 0.000000 8.861376 6.607671 0.000000 5.353945 2.524702 4.912548 0.000000 4.212616 1.387058 5.944049 1.487379 0.000000 5.951818 3.318737 3.473488 1.535864 2.490267 0.000000 4.598682 2.262818 6.757045 2.616980 1.409928 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0.00007 0.00159 0.00029 -0.01237 0.00536 0.00012 -0.00078 -0.00808 0.00238 0.01059 -0.01611 -0.00326 0.03575 -0.01530 -0.02620 0.00489 0.05212 -0.04270 0.01058 0.02819 -0.03123 -0.04472 -0.01333 -0.06179 -0.08970 0.10295 -0.00299 -0.00341 -0.00176 -0.00536 -0.00250 -0.00208 0.01373 -0.29456 0.00200 -0.00206 0.01547 -0.00177 -0.01031 0.02558 0.00487 0.07304 -0.07972 0.34587 0.07368 -0.40278 -0.42445 -0.31335 0.18941 0.15770 -0.25925 -0.24798 0.15990 0.55877 0.40389 0.13027 -0.13236 -0.46846 -0.33231 -0.06761 0.44885 0.70857 0.26211 0.41132 1.54910 1.50057 -0.01646 -0.77625 0.13573 -0.21730 0.20282 -0.11996 -0.04803 0.04084 -1.06798 0.57699 0.42278 0.54746 -1.80759 0.23325 1.03619 0.31178 0.41084 0.50083 0.14843 -0.04788 -0.14802 0.07759 -0.04507 0.22924 -0.01733 -0.76253 -1.24871 -0.16627 0.66759 0.43847 0.17099 0.68037 0.62180 -0.53608 -1.79950 1.68945 0.02937 0.16374 0.00392 0.50689 -0.20115 -0.39027 -0.89337 -0.74092 2.33945 -1.01099 -0.16340 0.40005 0.34830 0.10234 -0.01978 0.27572 -1.84988 -0.07290 -0.04022 -0.00078 -0.01929 0.03245 0.07317 0.00650 -0.02868 -0.05382 0.06224 -0.00056 -0.13372 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 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 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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|22 H 1S|2S 1.13246 0.85924 0.97382 0.83948 1.28858 1.07789 1.03277 0.43768 0.22481 0.33787 1.15915 0.83109 0.83207 0.73767 1.00333 1.02764 1.08988 0.19135 0.20580 0.36573 1.16035 0.82967 0.94740 0.72604 0.94469 0.87424 0.92919 0.18272 0.19853 0.19064 1.17421 0.81420 0.71954 0.67281 0.87115 0.92900 0.89718 0.08204 0.24090 0.15057 1.17438 0.81407 0.76083 0.31881 0.87897 0.83373 0.85097 -0.10585 -0.04117 0.10823 1.17431 0.81424 0.72871 0.61058 0.83135 0.92792 0.89663 0.03860 0.21450 0.13171 1.17430 0.81419 0.74807 0.52085 0.88881 0.92184 0.84242 0.09662 0.21259 0.20312 1.17422 0.81426 0.72570 0.64089 0.86847 0.93156 0.90019 0.06294 0.17543 0.13117 1.17434 0.81412 0.76101 0.30868 0.83297 0.91537 0.84676 -0.04937 -0.01934 0.13094 1.17434 0.81416 0.75385 0.50818 0.90892 0.89375 0.83079 0.15385 0.09513 0.24039 1.17451 0.81398 0.79044 0.43831 0.92681 0.84798 0.76791 0.18264 0.10872 0.16913 1.17460 0.81371 0.78333 0.30147 0.87001 0.82030 0.85551 0.17170 0.19980 0.17616 0.50839 0.25809 0.51019 0.26827 0.51164 0.25347 0.50961 0.24553 0.49174 0.18104 0.52093 0.21322 0.50173 0.25142 0.50159 0.24993 0.51909 0.21596 0.51915 0.30064 0.3727 3.7920 -2.2960 4.4486 -98.7569 -74.5046 -69.5797 0.8789 15.8384 3.5183 -17.8098 6.4425 11.3674 0.8789 15.8384 3.5183 136.5711 20.9889 -3.8935 -18.2544 85.8167 -30.6608 9.1027 -1.4195 3.2087 -7.7864 -4520.1927 -545.3040 -243.0327 -85.2949 317.6504 43.9202 12.3333 -15.9667 7.9395 -836.4418 -667.0306 -125.5535 48.5156 21.5490 -13.5204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:6,8,4,7,10,12,11,5,9,3,2,1/CRV:4.3,5.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:22O1NN1CC3CC3CC3C3C3C2HHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s2;s7s9;s1s9;s3s8;s4;s4;s6;s6;s2;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867569 0.000000 8.737304 6.650011 0.000000 5.347050 2.536855 5.010429 0.000000 4.227991 1.385220 6.102458 1.505045 0.000000 5.841099 3.287222 3.560620 1.555035 2.554450 0.000000 4.648011 2.254935 7.049598 2.649591 1.416677 3.613703 0.000000 7.196409 4.689522 2.665979 2.560053 3.916070 1.554296 4.965924 0.000000 2.396810 1.401448 7.807414 3.724232 2.287547 4.476690 2.291157 5.955516 0.000000 3.750403 2.265746 8.031625 3.778248 2.299364 4.637443 1.426183 6.102052 1.415833 0.000000 1.272974 2.478544 8.757593 4.998016 3.655344 5.625385 3.723093 7.084888 1.449524 2.619354 0.000000 7.980841 5.707768 1.193301 3.881918 5.072316 2.520601 6.066065 1.472740 6.919275 7.115420 7.948622 0.000000 6.257270 3.400858 5.303172 1.105466 2.130051 2.183310 2.789033 2.781641 4.401523 4.128618 5.769973 4.154227 0.000000 5.347894 2.780277 5.298048 1.109551 2.157733 2.184847 3.422720 2.766769 4.085621 4.386654 5.200053 4.145962 1.775931 0.000000 5.222995 3.058292 3.619354 2.197970 2.812598 1.105671 3.995245 2.186897 4.269859 4.734986 5.200965 2.766776 3.102233 2.552761 0.000000 6.166847 3.643332 3.624722 2.189405 2.798557 1.104826 3.478259 2.190106 4.588931 4.512352 5.788118 2.771993 2.530452 3.098335 1.775048 0.000000 2.611351 1.022013 6.498597 2.863089 2.168485 3.400495 3.252163 4.662021 2.125158 3.238080 2.707068 5.599929 3.873560 2.793887 2.904676 3.963967 0.000000 5.725649 3.303660 7.200105 3.023158 2.228157 3.943344 1.089075 5.122487 3.348285 2.256007 4.754297 6.219562 2.756239 3.890729 4.554302 3.640202 4.271548 0.000000 7.180614 4.815493 3.198919 2.796215 4.205853 2.196220 5.412747 1.107713 6.175387 6.486273 7.213310 2.105758 3.121151 2.542143 2.546017 3.106724 4.608873 5.675939 0.000000 7.897225 5.209685 3.198874 2.791304 4.198928 2.194865 5.045378 1.107522 6.403203 6.328202 7.650810 2.105937 2.554728 3.092347 3.103723 2.547492 5.343316 4.973991 1.778244 0.000000 4.277556 3.317421 8.959920 4.803347 3.356277 5.636576 2.257573 7.098402 2.231184 1.089270 3.025742 8.077380 5.039481 5.439860 5.756745 5.396407 4.250261 2.739344 7.532857 7.263744 0.000000 2.084295 3.445850 9.684758 5.890279 4.459142 6.544020 4.207961 8.040969 2.173119 2.876046 1.114455 8.894733 6.563531 6.172525 6.178133 6.587528 3.799694 5.130450 8.233763 8.548533 2.863328 0.000000 1.9339611 0.3492177 0.3144139 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 3894 LenP2D= 13536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.77D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.743260884194 -532.715005227865 0.028255656329 -532.890408780879 -0.175403553015 -532.904106151329 -0.013697370450 -532.951163777922 -0.047057626593 -532.955069311602 -0.003905533679 -532.955352389271 -0.000283077670 -532.955367919382 -0.000015530111 -532.955382730340 -0.000014810957 -532.955427472972 -0.000044742633 -532.955427594714 -0.000000121742 -532.955427637655 -0.000000042940 -532.955427715479 -0.000000077824 -532.955427730794 -0.000000015315 -532.955427731634 -0.000000000840 -532.955427731667 -0.000000000034 -532.955427731674 -0.000000000006 -532.955427732 17 5.308267989391e+02 -2.455463691823e+03 7.844707206178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46640036e-01 1.49187696e+00 -9.03335215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003333454 -0.072483487 -0.031783761 0.006784148 0.018002239 0.011775834 -0.057152515 -0.035505919 0.053402647 -0.002523204 0.005339348 -0.007812187 0.005269654 0.001700417 -0.004267877 0.000867888 -0.001895167 0.006898110 -0.001551588 -0.006877298 -0.003455257 -0.000483918 0.005267277 -0.011724586 0.007333919 -0.004440727 0.002125900 -0.000495509 -0.004154899 -0.001412900 -0.015010764 0.061250997 0.021182437 0.045383772 0.031116617 -0.048936463 0.000488742 -0.003459244 0.002926582 -0.000300763 -0.001572506 0.001587017 -0.000866492 0.000984137 -0.001653515 -0.000463471 -0.000299135 -0.003386517 -0.000601515 -0.011415671 -0.006120414 -0.006558500 0.011126577 0.001513407 -0.000106718 0.001046234 0.004829463 0.001171662 -0.004438088 0.002465222 0.009026260 0.004570846 0.006121058 0.006455457 0.006137453 0.005725800 0.072483487 0.019546166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.965303893230 -532.965318902520 -0.000015009290 -532.965317866020 0.000001036500 -532.965319077383 -0.000001211363 -532.965319092029 -0.000000014646 -532.965319106324 -0.000000014296 -532.965319106496 -0.000000000171 -532.965319106543 -0.000000000047 -532.965319106552 -0.000000000009 -532.965319107 9 5.302951526290e+02 -2.443550775128e+03 7.788170809827e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756155 -14.064143 -14.022036 -9.984022 -9.966664 -9.962084 -9.957774 -9.948339 -9.939626 -9.937110 -9.922238 -9.915618 -0.946981 -0.918135 -0.844924 -0.768403 -0.731022 -0.719778 -0.668290 -0.598062 -0.563513 -0.555051 -0.541604 -0.487233 -0.461398 -0.449703 -0.422608 -0.417200 -0.403960 -0.393875 -0.388027 -0.377041 -0.359571 -0.353372 -0.347816 -0.330850 -0.325559 -0.307412 -0.297512 -0.296926 -0.243983 -0.213130 -0.207683 -0.094038 -0.024893 -0.017351 -0.000066 0.039402 0.044481 0.050197 0.074553 0.094673 0.103746 0.104095 0.110953 0.119103 0.132428 0.142673 0.149626 0.152903 0.168962 0.175475 0.188676 0.198094 0.203617 0.220076 0.229199 0.240421 0.257133 0.258415 0.270584 0.275227 0.290474 0.303246 0.317950 0.328969 0.337082 0.344630 0.353586 0.358728 0.364872 0.377991 0.384189 0.401345 0.409368 0.432994 0.436106 0.447779 0.454494 0.460789 0.478002 0.499217 0.505787 0.545031 0.566513 0.602354 0.611374 0.624372 0.636814 0.657229 0.688427 0.722443 0.724521 0.748079 0.795791 0.809820 0.826054 0.847445 0.882441 0.913034 0.923283 0.936235 0.959179 0.963402 0.999410 1.015766 1.076897 1.089213 1.115627 1.157256 1.166214 1.194901 1.265049 1.298127 1.356458 1.391965 1.445982 1.662771 22.328723 22.404632 22.474161 22.529884 22.561118 22.609084 22.625682 22.650313 22.723254 31.475107 31.479091 41.522463 29.118177 22.044430 22.047959 15.956100 15.956511 15.957458 15.949429 15.954641 15.956907 15.958332 15.955640 15.955351 2.483997 1.998169 2.204511 1.428522 1.683573 1.606849 1.646947 1.563834 1.534216 1.485915 1.417690 1.339418 0.927894 1.395891 1.315485 1.264697 1.238942 1.316394 1.478896 1.488701 1.489007 1.363214 1.851447 1.266503 1.539076 1.943231 1.496771 1.420107 1.372220 1.502938 2.271583 1.890132 1.739496 1.715374 1.736427 1.709905 1.237360 1.209660 1.140246 1.285522 1.112402 1.195233 1.249686 1.238431 1.203915 1.353445 1.447153 1.547789 1.246219 1.375019 1.489188 1.427153 1.231663 1.593658 1.440036 1.487102 1.353008 1.263084 1.300831 1.490645 2.089562 1.719480 1.543817 1.868024 1.877146 1.622007 1.537603 1.698336 1.728394 1.662791 1.654913 1.776506 1.743454 1.772029 1.938745 2.546666 1.771499 1.797833 2.196729 2.608920 2.104541 1.942587 2.083407 2.467196 2.844127 1.897034 2.480600 2.108147 2.121206 2.514364 2.629704 2.683064 3.309899 3.180496 2.929302 2.887559 3.021806 2.982842 2.856667 3.189719 2.987879 3.124093 2.776952 2.616220 2.599074 2.651061 2.907004 2.571086 2.696957 2.722437 2.875960 3.723032 2.822443 2.973140 3.767129 5.028921 57.410267 57.416156 57.413566 57.405459 57.405633 57.393041 57.374035 57.386302 57.384069 80.061686 80.073002 105.845783 5.302951526290D+02 PT1411.700S 2018-02-13T04:37:01.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C H H H H H H H H H H -0.204598 -0.443711 0.016549 -0.551605 0.407039 -0.368545 -0.422805 -0.424818 0.284519 -0.373383 -0.220430 -0.166580 0.233513 0.221540 0.234895 0.244855 0.327218 0.265854 0.246852 0.248478 0.264955 0.180209 0.00000 -9.96208 -9.95777 -9.94834 -9.93963 -9.93711 -9.92224 -9.91562 -0.94698 -0.91813 -0.84492 -0.76840 -0.73102 -0.71978 -0.66829 -0.59806 -0.56351 -0.55505 -0.54160 -0.48723 -0.46140 -0.44970 -0.42261 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75616 -14.06414 -14.02204 -9.98402 -9.96666 -9.96208 -9.95777 -9.94834 -9.93963 -9.93711 -9.92224 -9.91562 -0.94698 -0.91813 -0.84492 -0.76840 -0.73102 -0.71978 -0.66829 -0.59806 -0.56351 -0.55505 -0.54160 -0.48723 -0.46140 -0.44970 -0.42261 -0.41720 -0.40396 -0.39388 -0.38803 -0.37704 -0.35957 -0.35337 -0.34782 -0.33085 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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 H 1S 2S 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 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|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|22 H 1S|2S 1.13256 0.85916 0.97712 0.86612 1.28456 1.05350 1.01734 0.45291 0.24229 0.36072 1.15916 0.83109 0.83175 0.74352 1.00465 1.01961 1.09225 0.19054 0.19604 0.37766 1.16045 0.82962 0.95431 0.75156 0.93148 0.87647 0.89871 0.19403 0.20894 0.20561 1.17423 0.81420 0.71971 0.67545 0.86037 0.92836 0.89799 0.08113 0.22688 0.15630 1.17440 0.81410 0.76132 0.32985 0.88163 0.83263 0.83885 -0.09951 -0.06796 0.12664 1.17433 0.81425 0.72847 0.61818 0.82364 0.92381 0.89858 0.04815 0.19600 0.14114 1.17433 0.81421 0.74756 0.53818 0.87955 0.92333 0.83061 0.09018 0.20456 0.21623 1.17424 0.81426 0.72737 0.64051 0.85972 0.92740 0.90361 0.06431 0.16660 0.13609 1.17434 0.81413 0.76244 0.29845 0.82653 0.92185 0.84907 -0.05487 -0.04586 0.14966 1.17438 0.81418 0.75297 0.52251 0.90583 0.89152 0.81677 0.15750 0.08024 0.24307 1.17457 0.81402 0.78645 0.46490 0.92383 0.84344 0.74258 0.18959 0.09481 0.18121 1.17467 0.81377 0.78766 0.32933 0.85694 0.81262 0.83039 0.16858 0.19719 0.18158 0.51136 0.25486 0.50989 0.27074 0.51269 0.25876 0.51135 0.24533 0.48368 0.18287 0.51308 0.23007 0.50462 0.24683 0.50480 0.24438 0.51173 0.23091 0.51214 0.30740 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C H H H H H H H H H H -0.246289 -0.446256 -0.011192 -0.534616 0.408053 -0.366526 -0.418728 -0.414121 0.304239 -0.358961 -0.215385 -0.152725 0.233773 0.219370 0.228556 0.243318 0.333453 0.256849 0.248552 0.250822 0.257356 0.180455 0.00000 1.71629743e-01 1.75306676e+00 -8.54020564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4362 4.4559 -2.1707 4.9756 -98.1725 -76.3793 -69.9827 0.3197 14.5678 3.5230 -16.6610 5.1322 11.5288 0.3197 14.5678 3.5230 152.2500 32.5265 -2.4688 -15.6789 96.5788 -27.0912 6.7064 -1.1892 1.9755 -7.2614 -4546.0105 -629.7643 -220.9536 -178.5143 268.1174 12.2002 23.2826 -39.9470 15.2541 -880.6571 -660.3250 -138.8807 60.9209 14.7904 -26.5470 0 -532.9653191 8.19E-9 1.815E-5 -12.3870613,3.8156958,8.5713655,0.2376996,10.8308172,2.6192454 C01 [X(C9H10N2O1)] 0.1716297 1.7530668 -0.8540206 @ -0.000006894 -0.000070962 -0.000028197 0.000011881 0.000007373 0.000006492 0.000018657 0.000010410 -0.000013555 0.000018237 0.000001854 0.000014328 -0.000024502 0.000014416 -0.000021515 -0.000015122 -0.000002915 -0.000010582 0.000022961 -0.000014684 0.000017825 -0.000021450 -0.000013031 0.000022702 -0.000019766 -0.000020687 0.000006653 -0.000003630 0.000023773 -0.000014836 0.000021700 0.000081753 0.000029854 -0.000002145 -0.000005916 0.000009225 -0.000000066 -0.000003402 -0.000000491 -0.000007157 0.000002541 -0.000004867 0.000006834 -0.000006436 0.000004336 0.000005840 0.000000931 0.000004210 -0.000002434 0.000000609 -0.000006169 -0.000011659 -0.000001825 -0.000001171 0.000000196 0.000004525 -0.000005205 0.000002549 0.000002347 -0.000005598 0.000011493 -0.000007490 0.000001709 -0.000005522 -0.000003181 -0.000005147 152.10909999999996 AuxInfo=1/0/N:6,8,4,7,10,12,11,5,9,3,2,1/CRV:4.3,5.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:22O1NN1CC3CC3CC3C3C3C2HHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s2;s7s9;s1s9;s3s8;s4;s4;s6;s6;s2;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000255660 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:6,8,4,7,10,12,11,5,9,3,2,1/CRV:4.3,5.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:22O1NN1CC3CC3CC3C3C3C2HHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s2;s7s9;s1s9;s3s8;s4;s4;s6;s6;s2;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18231.inp" -scrdir="/scratch/" chk=000255660-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000090 0.000028 0.084229 0.035044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.327973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.4732550218 140 328 140 43 43 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 22 22 22 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 0 152.10909999999996 AuxInfo=1/0/N:6,8,4,7,10,12,11,5,9,3,2,1/CRV:4.3,5.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:22O1NN1CC3CC3CC3C3C3C2HHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s2;s7s9;s1s9;s3s8;s4;s4;s6;s6;s2;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867568 0.000000 8.737303 6.650011 0.000000 5.347048 2.536855 5.010429 0.000000 4.227990 1.385220 6.102458 1.505045 0.000000 5.841098 3.287222 3.560620 1.555034 2.554450 0.000000 4.648011 2.254935 7.049598 2.649591 1.416677 3.613703 0.000000 7.196408 4.689522 2.665980 2.560053 3.916070 1.554296 4.965924 0.000000 2.396810 1.401448 7.807413 3.724231 2.287546 4.476689 2.291156 5.955515 0.000000 3.750402 2.265746 8.031625 3.778248 2.299364 4.637443 1.426184 6.102052 1.415833 0.000000 1.272974 2.478543 8.757593 4.998015 3.655343 5.625384 3.723093 7.084888 1.449524 2.619354 0.000000 7.980840 5.707768 1.193301 3.881918 5.072316 2.520601 6.066065 1.472740 6.919274 7.115420 7.948621 0.000000 6.257270 3.400858 5.303173 1.105466 2.130051 2.183310 2.789033 2.781642 4.401523 4.128619 5.769973 4.154227 0.000000 5.347894 2.780277 5.298048 1.109552 2.157734 2.184847 3.422720 2.766769 4.085621 4.386655 5.200053 4.145961 1.775931 0.000000 5.222994 3.058292 3.619354 2.197970 2.812598 1.105671 3.995245 2.186896 4.269858 4.734987 5.200964 2.766776 3.102233 2.552761 0.000000 6.166846 3.643332 3.624722 2.189405 2.798557 1.104827 3.478259 2.190106 4.588931 4.512352 5.788117 2.771993 2.530453 3.098335 1.775048 0.000000 2.611351 1.022012 6.498597 2.863088 2.168485 3.400494 3.252162 4.662021 2.125158 3.238080 2.707068 5.599929 3.873560 2.793887 2.904675 3.963967 0.000000 5.725648 3.303660 7.200105 3.023158 2.228156 3.943344 1.089075 5.122487 3.348285 2.256007 4.754296 6.219562 2.756239 3.890730 4.554303 3.640202 4.271548 0.000000 7.180613 4.815493 3.198920 2.796215 4.205853 2.196220 5.412747 1.107713 6.175386 6.486273 7.213309 2.105759 3.121151 2.542142 2.546016 3.106724 4.608873 5.675939 0.000000 7.897224 5.209685 3.198874 2.791304 4.198928 2.194864 5.045378 1.107522 6.403203 6.328202 7.650809 2.105937 2.554728 3.092347 3.103723 2.547492 5.343316 4.973991 1.778245 0.000000 4.277555 3.317421 8.959920 4.803346 3.356277 5.636576 2.257573 7.098402 2.231184 1.089270 3.025742 8.077380 5.039482 5.439861 5.756745 5.396407 4.250261 2.739344 7.532857 7.263745 0.000000 2.084295 3.445851 9.684759 5.890279 4.459142 6.544020 4.207961 8.040969 2.173120 2.876046 1.114456 8.894733 6.563532 6.172525 6.178133 6.587528 3.799694 5.130450 8.233763 8.548534 2.863328 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:6,8,4,7,10,12,11,5,9,3,2,1/CRV:4.3,5.3,6.2,7.3,8.3,9.3,10.1,12.1/rA:22O1NN1CC3CC3CC3C3C3C2HHHHHHHHHH/rB:;;;s2s4;s4;s5;s6;s2;s7s9;s1s9;s3s8;s4;s4;s6;s6;s2;s7;s8;s8;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9339611 0.3492178 0.3144140 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= 4278 NPrTT= 22018 LenC2= 3894 LenP2D= 13536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.77D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -532.762632296534 -532.692813668077 0.069818628457 -532.888011996384 -0.195198328307 -532.894847984871 -0.006835988488 -532.959421723120 -0.064573738249 -532.964693879572 -0.005272156452 -532.965156195114 -0.000462315542 -532.965185063704 -0.000028868590 -532.965208212754 -0.000023149050 -532.965209822220 -0.000001609466 -532.965317344208 -0.000107521988 -532.965317377945 -0.000000033737 -532.965317430330 -0.000000052384 -532.965317488957 -0.000000058627 -532.965317503758 -0.000000014802 -532.965317504143 -0.000000000385 -532.965317504179 -0.000000000036 -532.965317504185 -0.000000000006 -532.965317504 18 5.302951780915e+02 -2.443550860252e+03 7.788171096350e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121546. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.04D-15 1.45D-09 XBig12= 2.89D+02 1.30D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.47D+02 3.02D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 3.89D-01 9.41D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 3.24D-04 2.30D-03. 40 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 3.67D-08 4.07D-05. 6 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 5.05D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 5.61D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 313 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.879 11.336 113.276 -5.315 5.194 74.122 249.113 43.641 261.767 -4.166 20.227 133.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT643.900S 2018-02-13T04:39:45.000+01:00 -18.75615 -14.06415 -14.02204 -9.98402 -9.96667 -9.96208 -9.95777 -9.94834 -9.93962 -9.93711 -9.92224 -9.91562 -0.94698 -0.91814 -0.84492 -0.76840 -0.73102 -0.71978 -0.66829 -0.59806 -0.56351 -0.55505 -0.54160 -0.48723 -0.46140 -0.44970 -0.42261 -0.41720 -0.40396 -0.39387 -0.38803 -0.37704 -0.35957 -0.35337 -0.34781 -0.33085 -0.32556 -0.30741 -0.29751 -0.29693 -0.24398 -0.21313 -0.20768 -0.09404 -0.02489 -0.01735 -0.00007 0.03940 0.04448 0.05020 0.07455 0.09467 0.10374 0.10409 0.11095 0.11910 0.13243 0.14268 0.14962 0.15290 0.16896 0.17547 0.18868 0.19809 0.20361 0.22007 0.22920 0.24042 0.25713 0.25841 0.27058 0.27523 0.29048 0.30325 0.31794 0.32897 0.33708 0.34463 0.35359 0.35873 0.36486 0.37798 0.38418 0.40134 0.40937 0.43299 0.43611 0.44778 0.45449 0.46080 0.47800 0.49922 0.50578 0.54506 0.56650 0.60236 0.61138 0.62437 0.63681 0.65723 0.68843 0.72244 0.72452 0.74808 0.79579 0.80983 0.82606 0.84743 0.88244 0.91302 0.92329 0.93624 0.95917 0.96340 0.99940 1.01576 1.07689 1.08921 1.11563 1.15725 1.16621 1.19490 1.26505 1.29813 1.35645 1.39196 1.44598 1.66278 22.32872 22.40463 22.47416 22.52988 22.56112 22.60908 22.62568 22.65031 22.72325 31.47511 31.47909 41.52247 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 22 O N N C C C C C C C C C H H H H H H H H H H -0.246289 -0.446305 -0.011194 -0.534604 0.408116 -0.366524 -0.418777 -0.414109 0.304231 -0.358913 -0.215355 -0.152731 0.233773 0.219344 0.228545 0.243316 0.333452 0.256873 0.248545 0.250822 0.257328 0.180457 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.246289 -0.112853 -0.011194 -0.081487 0.408116 0.105337 -0.161904 0.085258 0.304231 -0.101586 -0.034898 -0.152731 0.00000 1.66444850e-01 -1.78596717e+00 7.83896382e-01 1.52878630e+02 1.13360770e+01 1.13275570e+02 -5.31499052e+00 5.19444922e+00 7.41223429e+01 -8.1366 -1.8432 -0.0007 -0.0004 0.0003 5.4192 17.4768 57.1765 66.8354 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 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|A|A|A 17.1179 57.1669 66.8321 87.9910 140.9641 152.7932 173.6695 267.4901 273.8808 333.9588 371.2950 385.6371 496.7045 528.9078 634.7832 650.6362 691.9790 707.3088 734.3397 762.9570 795.8718 831.1775 878.0561 931.7704 959.3793 982.4378 990.3549 1019.8799 1040.6605 1042.2626 1054.8382 1137.5255 1186.5931 1242.4705 1249.0795 1267.4964 1288.9157 1309.0090 1329.7837 1341.7039 1348.3756 1406.6811 1427.8506 1449.0751 1466.8156 1481.4027 1497.4830 1546.5709 1597.1751 2200.5990 2928.6313 2972.6903 2985.6666 3009.8670 3034.9410 3043.3388 3080.5646 3208.0756 3228.1883 3560.6584 5.1025 5.2382 2.6098 2.5609 6.2514 5.0789 4.8762 4.8550 3.3039 2.6380 3.5849 3.8544 5.9437 5.7644 3.3161 4.5636 1.2853 3.2095 1.1493 4.1033 1.3069 1.3947 1.3737 5.1441 1.6958 2.9456 4.2033 5.7912 2.7650 1.6547 1.3107 1.1908 1.5648 1.3719 1.2731 1.2874 1.1061 1.5914 2.6841 1.5256 1.5021 4.3782 3.4231 1.0831 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