Gaussian 09 GINC-KIMIK2075 CBGUSER 000273484 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.13529999999986 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,16,17,7,8,3,4,6,5,1,2/E:(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s5s9;s3s4s9;s9;s10;s12;s13s14;s3s6s7;s4s6s8;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18881.inp" -scrdir="/scratch/" chk=000273484.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 000273484 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 14 15 5 5 11 16 11 17 10 16 17 16 22 23 17 24 25 10 11 12 13 14 18 15 19 15 20 21 1.2217 1.2181 1.3638 1.3971 1.3638 1.3971 1.4829 1.3848 1.3848 1.3763 1.0096 1.0101 1.3762 1.0096 1.0101 1.4059 1.4935 1.4017 1.4062 1.3971 1.0922 1.3939 1.0968 1.4003 1.0918 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 11 11 1 1 2 16 16 16 22 17 17 24 10 10 11 5 5 9 3 3 4 9 9 14 10 10 15 12 12 15 13 13 14 3 3 6 4 4 6 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 17 2 10 10 17 22 23 23 24 25 25 11 12 12 9 13 13 4 9 9 14 18 18 15 19 19 15 20 20 14 21 21 6 7 7 6 8 8 115.012 115.0118 124.4775 116.8896 118.6329 114.9802 119.4689 119.3163 117.9825 119.4718 119.3193 117.9866 122.0745 119.4521 118.4734 121.9436 117.7702 120.2862 126.0078 116.9781 116.9789 120.0844 119.5891 120.3265 119.7714 119.3775 120.8512 120.3523 119.7438 119.904 120.0537 119.8746 120.0717 124.436 117.5624 117.9697 124.4359 117.5629 117.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 16 16 11 11 17 17 11 11 1 1 2 2 17 17 16 16 22 22 23 23 24 24 25 25 11 11 12 12 10 10 12 12 10 10 11 11 5 5 9 9 9 9 18 18 10 10 19 19 12 12 20 20 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 11 11 16 16 11 11 17 17 10 10 10 10 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 4 9 6 7 3 9 6 8 9 13 9 13 3 7 4 8 3 6 3 6 4 6 4 6 5 13 5 13 3 4 3 4 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 21 -3.3689 178.8619 0.3891 178.2885 3.3707 -178.86 -0.3931 -178.2972 179.9592 -0.041 -0.0423 179.9575 2.119 -175.7725 -2.1169 175.7793 171.2017 -10.7598 11.9103 -170.0512 -171.216 10.7412 -11.893 170.0642 -0.0059 179.9943 179.997 -0.0027 -90.9753 91.0495 89.0218 -88.9534 0.0014 -179.998 -179.9958 0.0049 -179.9977 0.0027 0.0021 -179.9975 0.0005 -179.9998 179.9999 -0.0004 -0.0001 -180.0 179.9995 -0.0004 -0.0012 179.9987 179.9992 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6368 LenP2D= 21438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.50D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00594 0.00849 0.01303 0.01592 0.01662 0.01681 0.01818 0.01870 0.01920 0.02002 0.02006 0.02018 0.02019 0.02077 0.02087 0.02094 0.02107 0.02117 0.02120 0.02135 0.04138 0.09519 0.15378 0.15969 0.15996 0.16000 0.16000 0.16000 0.16003 0.16006 0.21314 0.22070 0.22695 0.24489 0.24967 0.24974 0.24996 0.24997 0.25000 0.25004 0.25065 0.26666 0.29645 0.32647 0.33682 0.34369 0.34552 0.34680 0.34817 0.41102 0.42058 0.43429 0.45003 0.45379 0.45657 0.45954 0.45971 0.46008 0.46045 0.46130 0.46509 0.47900 0.48786 0.49795 0.50469 0.51831 0.54627 0.69911 0.95500 RFO step: Lambda=-6.22528029D-07. 1 2 0.00106430 0.00000074 0.00000060 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A39 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 D49 D50 D51 D52 2.44287 2.43669 2.57124 2.61269 2.57123 2.61271 2.81233 2.58849 2.58847 2.58624 1.92124 1.92146 2.58625 1.92124 1.92146 2.67930 2.84311 2.67428 2.67195 2.66747 2.06800 2.65894 2.06502 2.67340 2.06936 2.06839 1.99046 1.99044 2.15575 2.05708 2.07036 1.99498 2.08315 2.07381 2.12480 2.08314 2.07381 2.12481 2.17325 2.04857 2.06137 2.10832 2.04320 2.13167 2.20782 2.03645 2.03648 2.11686 2.07004 2.09629 2.08275 2.07166 2.12878 2.09737 2.08884 2.09698 2.08916 2.09216 2.10186 2.19052 2.03808 2.05458 2.19054 2.03807 2.05458 -0.06000 -3.12363 0.01777 -3.12585 0.05999 3.12362 -0.01775 3.12586 3.13954 -0.00225 -0.00227 3.13912 0.01705 -3.12250 -0.01706 3.12250 3.12683 -0.01663 0.04158 -3.10188 -3.12683 0.01662 -0.04153 3.10191 -0.00070 3.14110 3.14125 -0.00013 -1.60309 1.60863 1.53814 -1.53333 0.00006 -3.14155 -3.14119 0.00038 -3.14129 0.00023 0.00010 -3.14156 0.00003 -3.14159 -3.14154 0.00003 0.00000 3.14154 -3.14152 0.00002 -0.00007 3.14158 3.14155 0.00002 -0.00010 -0.00010 0.00001 -0.00006 0.00000 -0.00006 -0.00017 -0.00006 -0.00006 0.00002 0.00006 0.00005 0.00002 0.00006 0.00005 0.00012 0.00016 -0.00006 -0.00004 0.00007 0.00000 -0.00007 0.00006 0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00012 -0.00023 0.00011 -0.00001 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00005 0.00023 -0.00019 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 0.00004 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00012 -0.00002 -0.00002 -0.00002 -0.00002 0.00008 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 -0.00010 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00011 0.00006 -0.00002 -0.00003 -0.00004 0.00008 -0.00003 -0.00004 0.00008 0.00010 -0.00013 0.00003 0.00001 -0.00019 0.00018 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00009 0.00003 0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00003 0.00005 0.00000 -0.00007 0.00003 -0.00005 0.00000 0.00007 -0.00003 0.00008 0.00008 0.00000 0.00001 0.00009 -0.00001 -0.00009 0.00001 0.00002 0.00011 0.00000 0.00010 -0.00002 -0.00011 0.00000 -0.00010 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00007 -0.00002 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 -0.00038 0.00006 -0.00008 0.00006 -0.00007 -0.00043 -0.00002 -0.00003 0.00014 0.00018 0.00016 0.00014 0.00018 0.00016 0.00027 0.00053 -0.00016 0.00005 0.00018 -0.00002 -0.00018 0.00017 0.00026 0.00004 0.00003 0.00001 0.00000 0.00032 -0.00064 0.00032 0.00001 0.00020 0.00016 -0.00045 0.00020 0.00016 -0.00044 -0.00010 0.00032 -0.00022 0.00083 -0.00040 -0.00042 -0.00005 0.00002 0.00003 -0.00005 -0.00018 0.00023 0.00027 -0.00004 -0.00023 -0.00015 0.00017 -0.00002 0.00004 -0.00013 0.00009 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00020 -0.00004 -0.00008 0.00086 0.00019 0.00004 0.00008 -0.00086 -0.00087 -0.00094 -0.00064 -0.00071 0.00031 -0.00063 -0.00032 0.00063 -0.00142 -0.00056 0.00023 0.00109 0.00143 0.00056 -0.00022 -0.00108 -0.00024 -0.00017 -0.00011 -0.00004 0.00092 0.00106 0.00079 0.00093 0.00002 0.00001 0.00014 0.00013 0.00010 0.00008 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00024 -0.00026 0.00005 -0.00010 0.00004 -0.00010 -0.00035 -0.00005 -0.00006 0.00012 0.00016 0.00014 0.00012 0.00016 0.00014 0.00024 0.00051 -0.00015 -0.00004 0.00018 -0.00001 -0.00016 0.00018 0.00026 0.00004 0.00003 0.00000 -0.00001 0.00037 -0.00075 0.00038 -0.00001 0.00017 0.00012 -0.00037 0.00017 0.00012 -0.00037 0.00000 0.00019 -0.00019 0.00084 -0.00059 -0.00024 -0.00005 0.00002 0.00003 -0.00002 -0.00020 0.00022 0.00018 -0.00002 -0.00017 -0.00013 0.00014 -0.00001 0.00003 -0.00014 0.00011 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00015 -0.00004 -0.00015 0.00089 0.00015 0.00004 0.00016 -0.00089 -0.00079 -0.00085 -0.00064 -0.00070 0.00041 -0.00064 -0.00041 0.00064 -0.00140 -0.00045 0.00023 0.00118 0.00141 0.00045 -0.00022 -0.00118 -0.00022 -0.00016 -0.00010 -0.00004 0.00089 0.00099 0.00077 0.00087 0.00002 0.00001 0.00013 0.00012 0.00010 0.00007 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 2.44262 2.43643 2.57129 2.61258 2.57127 2.61261 2.81198 2.58844 2.58841 2.58636 1.92140 1.92160 2.58637 1.92140 1.92160 2.67954 2.84362 2.67413 2.67191 2.66765 2.06799 2.65879 2.06520 2.67365 2.06940 2.06842 1.99046 1.99043 2.15612 2.05633 2.07074 1.99497 2.08332 2.07393 2.12443 2.08331 2.07393 2.12444 2.17325 2.04876 2.06118 2.10915 2.04261 2.13142 2.20777 2.03647 2.03650 2.11683 2.06984 2.09651 2.08293 2.07164 2.12861 2.09723 2.08898 2.09697 2.08919 2.09202 2.10197 2.19055 2.03808 2.05455 2.19057 2.03807 2.05455 -0.06015 -3.12367 0.01762 -3.12497 0.06013 3.12366 -0.01759 3.12497 3.13875 -0.00310 -0.00291 3.13842 0.01745 -3.12314 -0.01747 3.12314 3.12542 -0.01708 0.04181 -3.10070 -3.12542 0.01707 -0.04175 3.10073 -0.00093 3.14094 3.14115 -0.00017 -1.60220 1.60962 1.53891 -1.53246 0.00008 -3.14154 -3.14106 0.00050 -3.14120 0.00030 0.00013 -3.14155 0.00004 -3.14159 -3.14153 0.00003 0.00000 3.14152 -3.14150 0.00002 -0.00008 3.14158 3.14154 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000054 0.004224 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.670291e-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 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 14 15 5 5 11 16 11 17 10 16 17 16 22 23 17 24 25 10 11 12 13 14 18 15 19 15 20 21 1.2927 1.2894 1.3606 1.3826 1.3606 1.3826 1.4882 1.3698 1.3698 1.3686 1.0167 1.0168 1.3686 1.0167 1.0168 1.4178 1.5045 1.4152 1.4139 1.4116 1.0943 1.4071 1.0928 1.4147 1.0951 1.0945 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A37 A38 A39 11 11 1 1 2 16 16 16 22 17 17 24 10 10 11 5 5 9 3 3 4 9 9 14 10 10 15 12 12 15 13 13 14 3 3 6 4 4 6 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 16 17 2 10 10 17 22 23 23 24 25 25 11 12 12 9 13 13 4 9 9 14 18 18 15 19 19 15 20 20 14 21 21 6 7 7 6 8 8 114.0449 114.0439 123.5154 117.8619 118.6227 114.3039 119.3557 118.8205 121.7421 119.3553 118.8208 121.7424 124.5179 117.3744 118.1078 120.7976 117.0669 122.1355 126.4986 116.6799 116.6814 121.287 118.6045 120.1085 119.3328 118.6972 121.97 120.1702 119.6815 120.1483 119.7003 119.8718 120.4279 125.5077 116.7734 117.7188 125.5087 116.7726 117.7186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 16 16 11 11 17 17 11 11 1 1 2 2 17 17 16 16 22 22 23 23 24 24 25 25 11 11 12 12 10 10 12 12 10 10 11 11 5 5 9 9 9 9 18 18 10 10 19 19 12 12 20 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 11 11 16 16 11 11 17 17 10 10 10 10 16 16 17 17 16 16 16 16 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 9 6 7 3 9 6 8 9 13 9 13 3 7 4 8 3 6 3 6 4 6 4 6 5 13 5 13 3 4 3 4 14 18 14 18 15 19 15 19 15 20 15 20 14 21 14 21 13 21 13 -3.4375 -178.9708 1.0182 -179.0982 3.4369 178.9701 -1.0169 179.0985 179.8824 -0.129 -0.1302 179.8583 0.9767 -178.906 -0.9774 178.9062 179.1539 -0.9531 2.3824 -177.7246 -179.154 0.9522 -2.3796 177.7266 -0.0402 179.9719 179.9805 -0.0075 -91.8502 92.1677 88.129 -87.8532 0.0037 -179.9975 -179.977 0.0218 -179.9827 0.0133 0.0056 -179.9984 0.0019 -179.9997 -179.9969 0.0015 0.0001 179.9969 -179.9957 0.001 -0.0038 179.9995 179.9977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 224.13529999999986 AuxInfo=1/0/N:14,15,12,13,9,10,11,16,17,7,8,3,4,6,5,1,2/E:(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s5s9;s3s4s9;s9;s10;s12;s13s14;s3s6s7;s4s6s8;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.158943 0.000000 4.747764 3.038289 0.000000 4.749267 3.038806 2.430381 0.000000 1.221711 1.218057 3.582522 3.583550 0.000000 6.149783 4.032058 2.461213 2.461223 5.007609 0.000000 6.587295 4.682123 2.371756 4.136938 5.528971 2.366320 0.000000 6.589276 4.682640 4.136921 2.371749 5.530156 2.366312 4.727234 0.000000 3.596531 2.813184 2.436892 2.436901 2.526220 4.251772 4.808473 4.808475 0.000000 2.308758 2.326759 3.334390 3.334962 1.482913 5.128795 5.609803 5.610412 1.405924 0.000000 4.202114 2.607610 1.363793 1.363792 2.983594 2.758390 3.584008 3.583995 1.493489 2.537152 0.000000 4.733514 4.211346 3.267303 3.266766 3.799751 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13259 0.85894 0.98114 0.90881 1.15992 1.14255 1.04882 0.30447 0.29661 0.35701 1.13260 0.85890 0.98263 0.91455 0.93900 1.36673 1.04412 0.15321 0.41957 0.34876 1.15974 0.83034 0.88381 0.73760 0.94315 0.91306 1.07702 0.01596 0.30862 0.21189 1.15974 0.83034 0.88382 0.73759 0.94307 0.91317 1.07698 0.01580 0.30874 0.21191 1.15949 0.83051 0.90054 0.56368 0.97350 1.02566 0.98532 0.04929 0.18042 0.29106 1.15970 0.83044 0.88099 0.72510 1.11318 0.93539 0.89164 0.31754 0.33105 -0.06397 1.15909 0.83131 0.82699 0.72289 1.00020 1.18511 0.96813 0.18053 0.51792 0.17869 1.15908 0.83131 0.82698 0.72287 1.00019 1.18520 0.96809 0.18054 0.51798 0.17864 1.17431 0.81374 0.76189 0.38802 0.91968 0.92851 0.76797 -0.16699 -0.15152 0.17452 1.17434 0.81376 0.76194 0.41938 0.93804 0.79902 0.85214 -0.10915 0.00212 0.22375 1.17443 0.81385 0.78206 0.39083 0.91893 0.75101 0.86850 -0.05091 0.26014 0.16982 1.17437 0.81398 0.75646 0.54401 0.93612 0.93064 0.75952 0.09328 0.11590 0.23012 1.17437 0.81399 0.75520 0.55670 0.92086 0.96024 0.74168 0.11845 0.10903 0.21660 1.17441 0.81409 0.75980 0.51979 0.92659 0.94893 0.73609 -0.01142 0.12911 0.22768 1.17438 0.81412 0.75591 0.52611 0.95098 0.91539 0.75768 0.12861 -0.05465 0.23614 1.17449 0.81430 0.78687 0.23470 0.87331 0.76815 0.86516 0.19203 0.18173 0.05915 1.17449 0.81430 0.78687 0.23470 0.87331 0.76815 0.86517 0.19195 0.18175 0.05921 0.51399 0.22685 0.50584 0.21100 0.51643 0.24246 0.51619 0.24120 0.49294 0.17712 0.49191 0.17571 0.49294 0.17710 0.49191 0.17569 0.9683 3.0319 0.0028 3.1828 -73.2652 -103.3794 -83.3286 -10.8186 -0.0129 -0.0346 13.3926 -16.7216 3.3291 -10.8186 -0.0129 -0.0346 1.8094 40.7855 -0.1040 -8.9895 3.5634 -0.0535 69.1685 -19.7064 0.0784 -0.1477 -2867.6652 -1046.9478 -514.9707 -133.7860 -0.3793 -102.1786 0.0951 -0.1376 -0.4926 -755.1139 -474.4535 -312.0047 -0.4222 -0.0614 -14.1360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.13529999999986 AuxInfo=1/0/N:14,15,12,13,9,10,11,16,17,7,8,3,4,6,5,1,2/E:(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s5s9;s3s4s9;s9;s10;s12;s13s14;s3s6s7;s4s6s8;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274756 0.000000 4.882574 3.085810 0.000000 4.888218 3.088157 2.430026 0.000000 1.292710 1.289439 3.648105 3.652167 0.000000 6.336567 4.119610 2.446974 2.446985 5.121117 0.000000 6.709897 4.704325 2.342909 4.107837 5.584337 2.343757 0.000000 6.717831 4.707304 4.107821 2.342912 5.589467 2.343748 4.685148 0.000000 3.676394 2.833157 2.439921 2.439936 2.527001 4.239854 4.782610 4.782627 0.000000 2.384131 2.390811 3.384432 3.386772 1.488220 5.191107 5.636462 5.639181 1.417825 0.000000 4.323454 2.639497 1.360640 1.360634 3.032603 2.735606 3.548697 3.548687 1.504511 2.586758 0.000000 4.804384 4.244496 3.267675 3.265457 3.799770 5.047077 5.498386 5.495844 1.415171 2.420349 2.504491 0.000000 2.738211 3.643515 4.642984 4.644921 2.475684 6.561255 6.904184 6.906707 2.478336 1.413936 3.882542 2.821254 0.000000 4.997604 5.060122 4.549794 4.548368 4.288055 6.440514 6.784927 6.783086 2.463744 2.800648 3.818467 1.411565 2.440015 0.000000 4.145260 4.822010 5.116538 5.116881 3.773958 7.093683 7.402976 7.403441 2.857517 2.434796 4.360762 2.449714 1.407053 1.414701 0.000000 5.853145 3.765451 1.382575 2.739401 4.638391 1.369770 1.368580 3.557521 3.681436 4.617496 2.301270 4.479672 5.943363 5.829217 6.454054 0.000000 5.857614 3.767279 2.739381 1.382585 4.641426 1.369760 3.557517 1.368584 3.681445 4.619126 2.301261 4.478137 5.944802 5.828163 6.454315 2.301512 0.000000 5.780507 4.913534 3.277998 3.273876 4.684930 4.790023 5.268619 5.263670 2.164064 3.411890 2.673136 1.094337 3.915591 2.177127 3.441626 4.294004 4.291019 0.000000 2.353320 3.925414 5.457891 5.460694 2.641420 7.329628 7.634947 7.638824 3.451556 2.162681 4.747910 3.913417 1.092761 3.444626 2.191378 6.719482 6.721646 5.007708 0.000000 6.067083 6.134003 5.340269 5.337975 5.383103 7.164260 7.468500 7.465339 3.449377 3.895674 4.677524 2.173134 3.433725 1.095059 2.180976 6.565580 6.563812 2.502781 4.357208 0.000000 4.787055 5.780215 6.184808 6.185195 4.645388 8.187484 8.447503 8.448059 3.952060 3.428623 5.455166 3.443482 2.170698 2.183539 1.094543 7.532894 7.533200 4.348826 2.530889 2.519022 0.000000 7.517535 5.422407 3.270355 4.698327 6.408735 2.525357 1.016674 4.792967 5.690167 6.550862 4.363336 6.409866 7.853921 7.730119 8.373220 2.066603 3.879177 6.114464 8.570905 8.395638 9.428122 0.000000 6.659317 4.873193 2.505583 4.676052 5.606222 3.263747 1.016793 5.575558 4.847868 5.608204 3.850704 5.499333 6.770910 6.674281 7.238429 2.061197 4.360232 5.336602 7.469722 7.337659 8.233324 1.776287 0.000000 7.524616 5.424992 4.698307 3.270358 6.413205 2.525344 4.792962 1.016674 5.690179 6.553200 4.363326 6.407683 7.856138 7.728502 8.373629 3.879176 2.066602 6.110196 8.574359 8.392823 9.428619 4.682645 5.761258 0.000000 6.670279 4.877149 4.676039 2.505581 5.613233 3.263740 5.575559 1.016792 4.847893 5.611953 3.850694 5.495848 6.774440 6.671715 7.239082 4.360238 2.061203 5.329900 7.475159 7.333245 8.234107 5.761264 6.414523 1.776289 0.000000 0.7708031 0.3189523 0.2933198 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6358 LenP2D= 21399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -825.225405737259 -825.354513948214 -0.129108210956 -825.564131923541 -0.209617975326 -825.598768253759 -0.034636330218 -825.608808764037 -0.010040510278 -825.613745671824 -0.004936907787 -825.620393975857 -0.006648304033 -825.620531975754 -0.000137999896 -825.620543820961 -0.000011845207 -825.620481060108 0.000062760853 -825.620479247102 0.000001813005 -825.620481601857 -0.000002354755 -825.620481561038 0.000000040819 -825.620481802757 -0.000000241719 -825.620481817665 -0.000000014908 -825.620481817934 -0.000000000270 -825.620481818059 -0.000000000125 -825.620481818066 -0.000000000007 -825.620481818 18 8.225170164662e+02 -4.247098535499e+03 1.439979296742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.80957408e-01 1.19284682e+00 1.11594383e-03 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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.066973874 -0.067909276 -0.000021334 0.095726499 -0.013359427 -0.000078023 0.010045863 -0.000367866 0.004051021 0.010046935 -0.000349844 -0.004048200 -0.025203278 0.066118385 0.000080808 -0.006031605 0.000711091 -0.000006807 -0.005535281 -0.004795638 -0.007337678 -0.005535905 -0.004808626 0.007318013 0.013532586 -0.005937201 -0.000011029 -0.009323278 0.012565715 0.000019771 0.017951265 -0.002939498 -0.000002422 0.003471871 0.004608702 0.000002622 -0.005809618 -0.014654758 -0.000016562 -0.004431453 0.011990493 0.000013244 -0.009715406 0.001821422 0.000002235 -0.007293560 0.004362438 -0.013903797 -0.007300720 0.004306252 0.013929383 0.001520380 0.000015341 0.000000839 0.002478019 0.001136369 0.000001287 -0.000825294 0.002240398 0.000002730 -0.002767561 0.000026807 -0.000000838 0.008310251 0.000297520 -0.003963986 -0.007324094 0.002314670 0.004362131 0.008311755 0.000279844 0.003968113 -0.007324496 0.002326687 -0.004361522 0.095726499 0.018672650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -825.636778304610 -825.636887813418 -0.000109508808 -825.636882028803 0.000005784615 -825.636888544787 -0.000006515983 -825.636889323627 -0.000000778840 -825.636889742082 -0.000000418456 -825.636889755970 -0.000000013888 -825.636889757341 -0.000000001371 -825.636889757557 -0.000000000217 -825.636889757583 -0.000000000025 -825.636889757579 0.000000000003 -825.636889758 11 8.220319472708e+02 -4.230926770766e+03 1.432287200513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V V V -18.797112 -18.794817 -14.206840 -14.024371 -14.024364 -13.998511 -13.996025 -13.996015 -10.013541 -10.013536 -9.987724 -9.977513 -9.950450 -9.935859 -9.935722 -9.933291 -9.932349 -1.105839 -0.951218 -0.947767 -0.879145 -0.854396 -0.816381 -0.801813 -0.787062 -0.738948 -0.714766 -0.649207 -0.615840 -0.607153 -0.569816 -0.545672 -0.536408 -0.516426 -0.493043 -0.475765 -0.464448 -0.452390 -0.450006 -0.446467 -0.429824 -0.426930 -0.413300 -0.402778 -0.396874 -0.350222 -0.349362 -0.338510 -0.335716 -0.308520 -0.301301 -0.265008 -0.257775 -0.252329 -0.250970 -0.231791 -0.222278 -0.214383 -0.212418 -0.211068 -0.133593 -0.063404 -0.060242 -0.047858 -0.035287 0.055507 0.064162 0.067188 0.075820 0.077371 0.105287 0.108434 0.116247 0.117227 0.124991 0.136154 0.144597 0.171762 0.173692 0.181234 0.183965 0.198528 0.214269 0.230888 0.239404 0.248431 0.254039 0.259943 0.264997 0.267024 0.273519 0.278950 0.313329 0.319966 0.320627 0.325483 0.340600 0.347044 0.347418 0.353727 0.360470 0.373909 0.375509 0.376931 0.390251 0.391847 0.396481 0.402563 0.419091 0.425738 0.430301 0.457451 0.474204 0.487417 0.496513 0.502660 0.505561 0.531618 0.533532 0.549303 0.554608 0.582181 0.586025 0.594009 0.604078 0.605167 0.618997 0.621994 0.638103 0.648380 0.676704 0.691821 0.704692 0.709885 0.721822 0.739569 0.754247 0.762672 0.792452 0.801692 0.832876 0.842529 0.872942 0.875452 0.911728 0.916857 0.923853 0.925143 0.970899 0.976183 0.997899 1.022314 1.032380 1.110682 1.137716 1.146797 1.156965 1.171896 1.202294 1.279986 1.299507 1.342262 1.378973 1.422552 1.448957 1.474808 1.479049 1.614488 1.765217 22.291376 22.439954 22.444325 22.512953 22.554348 22.608631 22.638496 22.669752 22.757967 31.350837 31.442359 31.452084 31.523534 31.531757 31.554892 41.462998 41.562372 29.116353 29.116783 22.046760 22.045684 22.045685 22.045743 22.045143 22.045345 15.957585 15.957719 15.954235 15.953694 15.952709 15.953893 15.955572 15.955670 15.954347 2.497804 2.391989 2.232754 1.950737 1.939887 1.652618 2.041014 2.144444 1.814205 1.672110 1.930490 1.775705 1.849010 1.567141 1.757636 1.474113 1.707419 1.700660 1.786275 1.693044 1.800271 1.717111 1.555025 1.784786 1.959697 1.396550 1.396558 1.451700 1.472752 1.083265 1.368149 1.452501 1.981201 1.577291 2.337457 1.316326 1.322260 2.360402 2.558942 1.793699 1.853030 1.932150 1.862872 2.462112 1.480737 1.925526 1.808182 2.005709 2.622613 1.545147 1.391365 2.342920 1.832647 1.559126 1.799427 1.264606 1.192519 1.290251 1.444854 1.778645 1.789191 2.038498 2.259951 2.042216 1.951386 1.819310 1.861752 1.489760 1.263901 1.384299 1.967938 1.298535 1.480394 1.379226 1.782370 1.356662 2.472328 1.178659 1.834421 2.361701 1.475525 1.891981 1.627133 2.271132 1.785705 1.994993 1.836264 1.950216 2.578678 2.217915 2.001988 1.564532 2.328225 1.974085 2.247655 2.379287 2.881050 2.497161 1.777002 3.309811 2.020476 2.173213 3.722361 2.501989 2.166389 2.086304 3.079870 2.139948 2.039864 2.468996 2.171315 2.158774 2.230551 2.075723 2.195731 2.561350 2.497842 2.401796 2.182124 2.531900 2.553063 2.494790 2.686910 2.567530 2.707111 2.591322 2.333486 2.939779 2.815501 3.254624 3.162500 2.807013 2.869694 2.853071 2.398337 2.950151 2.628836 3.093331 2.637983 2.485420 2.964336 2.708763 2.737421 3.451876 3.591868 3.926069 3.953603 3.579466 3.528502 4.070905 4.859606 5.371696 57.406161 57.396849 57.398672 57.411068 57.403634 57.403153 57.396220 57.395582 57.384302 80.066965 80.071659 80.073888 80.075026 80.070247 80.070180 105.850463 105.837925 8.220319472708D+02 PT1492.700S 2018-03-13T07:23:59.000+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 23 24 25 O O N N N N N N C C C C C C C C C H H H H H H H H -0.190871 -0.160076 -0.081170 -0.081162 0.040532 -0.121060 -0.570868 -0.570887 0.389872 0.124653 -0.078659 -0.354391 -0.367117 -0.225065 -0.204665 0.050106 0.050123 0.259155 0.283162 0.241110 0.242609 0.329941 0.332381 0.329954 0.332393 0.00000 -13.99851 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0.59401 0.60408 0.60517 0.61900 0.62199 0.63810 0.64838 0.67670 0.69182 0.70469 0.70989 0.72182 0.73957 0.75425 0.76267 0.79245 0.80169 0.83288 0.84253 0.87294 0.87545 0.91173 0.91686 0.92385 0.92514 0.97090 0.97618 0.99790 1.02231 1.03238 1.11068 1.13772 1.14680 1.15696 1.17190 1.20229 1.27999 1.29951 1.34226 1.37897 1.42255 1.44896 1.47481 1.47905 1.61449 1.76522 22.29138 22.43995 22.44433 22.51295 22.55435 22.60863 22.63850 22.66975 22.75797 31.35084 31.44236 31.45208 31.52353 31.53176 31.55489 41.46300 41.56237 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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|V|V|V|V|V|V|V|V|V|V|V -18.79711 -18.79482 -14.20684 -14.02437 -14.02436 -13.99851 -13.99602 -13.99602 -10.01354 -10.01354 -9.98772 -9.97751 -9.95045 -9.93586 -9.93572 -9.93329 -9.93235 -1.10584 -0.95122 -0.94777 -0.87915 -0.85440 -0.81638 -0.80181 -0.78706 -0.73895 -0.71477 -0.64921 -0.61584 -0.60715 -0.56982 -0.54567 -0.53641 -0.51643 -0.49304 -0.47577 -0.46445 -0.45239 -0.45001 -0.44647 -0.42982 -0.42693 -0.41330 -0.40278 -0.39687 -0.35022 -0.34936 -0.33851 -0.33572 -0.30852 -0.30130 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0.24427 0.48799 0.17782 0.48700 0.17541 0.48799 0.17782 0.48700 0.17541 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 23 24 25 O O N N N N N N C C C C C C C C C H H H H H H H H -0.213424 -0.182158 -0.075797 -0.075803 0.025066 -0.111874 -0.583686 -0.583695 0.377166 0.162933 -0.070004 -0.344249 -0.361592 -0.225130 -0.206545 0.051372 0.051411 0.254563 0.286934 0.239239 0.241698 0.334194 0.337596 0.334194 0.337590 0.00000 4.74650021e-01 1.68898300e+00 7.74360831e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2064 4.2930 0.0020 4.4593 -71.7888 -104.3152 -83.9265 -8.4824 0.0017 -0.0432 14.8881 -17.6384 2.7503 -8.4824 0.0017 -0.0432 10.2032 51.4421 -0.0818 -5.8901 18.8695 -0.0861 69.4851 -9.6733 -0.0259 -0.2224 -2869.3577 -1086.5695 -510.3023 -111.8563 -0.1536 -123.8061 0.8681 0.1871 -0.0081 -771.0034 -482.8108 -314.1726 -0.3754 0.1137 6.2388 0 -825.6368898 4.827E-9 6.871E-5 11.0689021,-13.1137056,2.0448036,-6.3064691,0.0012968,-0.0321075 C01 [X(C9H8N6O2)] 0.47465 1.688983 0.0007744 @ -0.000036008 0.000174524 0.000006200 -0.000097036 0.000024872 -0.000002002 0.000061541 -0.000036931 0.000023232 0.000058984 -0.000023196 -0.000021830 0.000047527 -0.000044406 -0.000009844 -0.000025730 -0.000041620 -0.000002592 -0.000037584 0.000009295 -0.000076930 -0.000037797 0.000008767 0.000075710 -0.000199329 0.000193193 -0.000004431 0.000045952 -0.000253907 0.000012937 0.000155337 -0.000001218 0.000002857 0.000095680 -0.000047314 -0.000006265 0.000060299 0.000071865 -0.000001728 0.000010372 0.000108054 0.000000682 -0.000041244 -0.000141165 -0.000000163 -0.000065027 0.000077816 -0.000087031 -0.000060325 0.000077174 0.000092296 0.000024249 -0.000021231 -0.000001385 -0.000045142 -0.000043435 0.000000695 -0.000011186 0.000008568 -0.000000082 -0.000012426 -0.000012728 -0.000000262 0.000059976 -0.000028368 0.000032508 -0.000005549 -0.000015348 0.000055571 0.000059999 -0.000028284 -0.000032522 -0.000005535 -0.000014979 -0.000055620 224.13529999999986 AuxInfo=1/0/N:14,15,12,13,9,10,11,16,17,7,8,3,4,6,5,1,2/E:(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s5s9;s3s4s9;s9;s10;s12;s13s14;s3s6s7;s4s6s8;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000273484 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H8N6O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.13529999999986 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,11,16,17,7,8,3,4,6,5,1,2/E:(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s5s9;s3s4s9;s9;s10;s12;s13s14;s3s6s7;s4s6s8;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32127.inp" -scrdir="/scratch/" chk=000273484-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273484 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 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000074 0.013046 0.003921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144480e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.9707856782 186 440 186 60 60 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 25 25 25 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 0 0 0 224.13529999999986 AuxInfo=1/0/N:14,15,12,13,9,10,11,16,17,7,8,3,4,6,5,1,2/E:(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s5s9;s3s4s9;s9;s10;s12;s13s14;s3s6s7;s4s6s8;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274756 0.000000 4.882574 3.085811 0.000000 4.888218 3.088157 2.430026 0.000000 1.292709 1.289440 3.648106 3.652168 0.000000 6.336566 4.119610 2.446973 2.446985 5.121117 0.000000 6.709896 4.704325 2.342908 4.107837 5.584337 2.343756 0.000000 6.717830 4.707303 4.107821 2.342911 5.589466 2.343748 4.685147 0.000000 3.676393 2.833157 2.439922 2.439936 2.527001 4.239853 4.782610 4.782626 0.000000 2.384130 2.390811 3.384432 3.386772 1.488220 5.191107 5.636462 5.639181 1.417825 0.000000 4.323454 2.639497 1.360641 1.360634 3.032603 2.735606 3.548696 3.548687 1.504511 2.586758 0.000000 4.804384 4.244496 3.267675 3.265457 3.799770 5.047077 5.498386 5.495844 1.415171 2.420349 2.504491 0.000000 2.738211 3.643515 4.642984 4.644921 2.475683 6.561254 6.904183 6.906706 2.478336 1.413936 3.882541 2.821254 0.000000 4.997604 5.060122 4.549794 4.548368 4.288055 6.440513 6.784926 6.783086 2.463744 2.800648 3.818468 1.411565 2.440015 0.000000 4.145260 4.822009 5.116538 5.116881 3.773958 7.093683 7.402975 7.403440 2.857517 2.434796 4.360761 2.449714 1.407053 1.414701 0.000000 5.853145 3.765451 1.382574 2.739401 4.638392 1.369770 1.368580 3.557521 3.681436 4.617496 2.301270 4.479672 5.943362 5.829217 6.454053 0.000000 5.857614 3.767279 2.739381 1.382585 4.641426 1.369760 3.557516 1.368584 3.681445 4.619126 2.301261 4.478137 5.944802 5.828163 6.454315 2.301512 0.000000 5.780507 4.913534 3.277998 3.273876 4.684930 4.790023 5.268619 5.263670 2.164064 3.411891 2.673137 1.094337 3.915591 2.177127 3.441625 4.294004 4.291019 0.000000 2.353320 3.925414 5.457892 5.460694 2.641420 7.329627 7.634946 7.638823 3.451556 2.162681 4.747909 3.913418 1.092761 3.444627 2.191379 6.719482 6.721646 5.007708 0.000000 6.067083 6.134002 5.340269 5.337975 5.383103 7.164259 7.468499 7.465338 3.449377 3.895673 4.677524 2.173133 3.433725 1.095059 2.180976 6.565580 6.563812 2.502781 4.357208 0.000000 4.787055 5.780215 6.184808 6.185195 4.645388 8.187484 8.447503 8.448059 3.952060 3.428623 5.455166 3.443482 2.170698 2.183538 1.094543 7.532894 7.533199 4.348826 2.530890 2.519021 0.000000 7.517534 5.422407 3.270354 4.698327 6.408735 2.525356 1.016674 4.792967 5.690167 6.550862 4.363336 6.409866 7.853921 7.730119 8.373219 2.066603 3.879177 6.114464 8.570905 8.395637 9.428121 0.000000 6.659316 4.873193 2.505582 4.676051 5.606222 3.263746 1.016792 5.575557 4.847868 5.608203 3.850703 5.499333 6.770909 6.674280 7.238428 2.061196 4.360231 5.336602 7.469722 7.337658 8.233324 1.776287 0.000000 7.524616 5.424992 4.698307 3.270358 6.413205 2.525345 4.792962 1.016675 5.690179 6.553201 4.363326 6.407683 7.856138 7.728502 8.373629 3.879176 2.066603 6.110197 8.574359 8.392824 9.428619 4.682644 5.761258 0.000000 6.670279 4.877149 4.676039 2.505581 5.613234 3.263741 5.575559 1.016793 4.847892 5.611954 3.850695 5.495848 6.774440 6.671715 7.239082 4.360238 2.061203 5.329900 7.475159 7.333245 8.234107 5.761264 6.414523 1.776290 0.000000 C9H8N6O2 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 0 0 0 224.13529999999986 AuxInfo=1/0/N:14,15,12,13,9,10,11,16,17,7,8,3,4,6,5,1,2/E:(8,9)(10,11)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2,14.2,16.1,17.1/rA:25O1O1N2N2NN2NNC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;;;;;s5s9;s3s4s9;s9;s10;s12;s13s14;s3s6s7;s4s6s8;s12;s13;s14;s15;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7708031 0.3189523 0.2933198 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= 7021 NPrTT= 36966 LenC2= 6358 LenP2D= 21399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.85D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -825.226450188857 -825.322505801929 -0.096055613071 -825.300918918899 0.021586883030 -823.833304809342 1.467614109557 -823.833150714829 0.000154094512 -822.303524743460 1.529625971370 -823.650759479049 -1.347234735589 -812.675560975554 10.975198503495 -825.320024079499 -12.644463103944 -824.910062823210 0.409961256289 -825.337966786034 -0.427903962825 -825.456899304124 -0.118932518089 -825.620588429842 -0.163689125719 -825.633115647975 -0.012527218133 -825.636386356730 -0.003270708755 -825.636806773547 -0.000420416817 -825.636875348841 -0.000068575294 -825.636897032443 -0.000021683602 -825.636905953018 -0.000008920575 -825.636910547757 -0.000004594739 -825.636911985982 -0.000001438225 -825.636912149963 -0.000000163981 -825.636912172403 -0.000000022440 -825.636912174440 -0.000000002037 -825.636912174903 -0.000000000463 -825.636912174950 -0.000000000047 -825.636912174942 0.000000000008 -825.636912175 27 8.220317911355e+02 -4.230926555089e+03 1.432287066100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 4.86D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 8.07D+02 1.07D+01. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.75D+00 1.78D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.72D-03 5.21D-03. 68 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 7.88D-07 9.78D-05. 18 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 8.03D-11 7.89D-07. 2 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 1.24D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 388 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.315 -9.077 133.229 0.107 0.096 121.589 410.698 -3.746 280.820 0.330 0.295 251.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1455S 2018-03-13T07:31:32.000+01:00 -18.79711 -18.79481 -14.20684 -14.02437 -14.02436 -13.99851 -13.99603 -13.99602 -10.01354 -10.01354 -9.98773 -9.97752 -9.95046 -9.93587 -9.93573 -9.93330 -9.93235 -1.10584 -0.95122 -0.94777 -0.87915 -0.85440 -0.81639 -0.80181 -0.78706 -0.73895 -0.71477 -0.64921 -0.61584 -0.60715 -0.56982 -0.54568 -0.53641 -0.51643 -0.49305 -0.47577 -0.46445 -0.45239 -0.45001 -0.44647 -0.42982 -0.42693 -0.41330 -0.40278 -0.39688 -0.35022 -0.34937 -0.33851 -0.33572 -0.30852 -0.30130 -0.26501 -0.25778 -0.25233 -0.25097 -0.23179 -0.22228 -0.21439 -0.21242 -0.21107 -0.13359 -0.06341 -0.06025 -0.04786 -0.03529 0.05550 0.06416 0.06719 0.07582 0.07737 0.10529 0.10843 0.11625 0.11722 0.12499 0.13614 0.14459 0.17176 0.17368 0.18123 0.18396 0.19851 0.21425 0.23087 0.23940 0.24841 0.25403 0.25992 0.26498 0.26700 0.27350 0.27893 0.31332 0.31996 0.32061 0.32548 0.34060 0.34702 0.34740 0.35373 0.36042 0.37390 0.37546 0.37690 0.39024 0.39185 0.39645 0.40255 0.41908 0.42573 0.43030 0.45745 0.47419 0.48741 0.49651 0.50266 0.50556 0.53159 0.53354 0.54930 0.55461 0.58218 0.58601 0.59401 0.60408 0.60517 0.61900 0.62199 0.63811 0.64838 0.67669 0.69184 0.70470 0.70988 0.72183 0.73955 0.75424 0.76267 0.79246 0.80168 0.83288 0.84253 0.87294 0.87546 0.91172 0.91686 0.92385 0.92514 0.97090 0.97617 0.99788 1.02230 1.03238 1.11066 1.13770 1.14678 1.15696 1.17187 1.20229 1.27998 1.29951 1.34225 1.37896 1.42254 1.44895 1.47480 1.47904 1.61449 1.76523 22.29137 22.43995 22.44432 22.51295 22.55434 22.60863 22.63849 22.66975 22.75796 31.35084 31.44236 31.45208 31.52353 31.53176 31.55489 41.46300 41.56237 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 23 24 25 O O N N N N N N C C C C C C C C C H H H H H H H H -0.213430 -0.182129 -0.075736 -0.075746 0.025074 -0.111876 -0.583683 -0.583690 0.377096 0.162935 -0.070069 -0.344203 -0.361634 -0.225114 -0.206522 0.051335 0.051381 0.254558 0.286939 0.239245 0.241697 0.334192 0.337597 0.334192 0.337590 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 17 O O N N N N N N C C C C C C C C C -0.213430 -0.182129 -0.075736 -0.075746 0.025074 -0.111876 0.088106 0.088093 0.377096 0.162935 -0.070069 -0.089645 -0.074695 0.014132 0.035174 0.051335 0.051381 0.00000 -5.28648399e-01 -1.67286106e+00 9.15489049e-03 2.01315434e+02 -9.07688542e+00 1.33228524e+02 1.07360670e-01 9.56878491e-02 1.21589270e+02 -29.3569 -7.0310 -4.2513 -0.0010 -0.0005 -0.0003 4.3799 60.5446 61.3452 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 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|A|A|A|A|A|A|A|A|A -29.3516 60.5402 61.3287 79.5958 136.0175 189.2218 190.2121 197.5822 249.3039 279.3287 299.3518 327.5469 403.1628 418.4896 449.0349 489.7035 500.2477 515.4935 548.9976 550.6736 551.1902 565.5740 591.5781 641.1830 666.4371 681.0308 702.5318 720.9000 749.2462 784.0221 787.1289 815.2483 867.7538 890.5332 906.1482 972.8601 983.4023 988.1721 1002.4606 1035.3991 1064.5020 1131.6906 1138.5091 1166.2655 1176.0666 1211.4304 1251.0058 1263.8179 1364.4707 1378.9573 1385.1812 1413.1442 1428.9580 1465.9963 1492.4933 1513.8564 1527.9348 1580.8767 1599.2026 1616.5493 1630.5290 3141.9865 3157.0631 3170.5947 3187.9342 3553.4373 3555.2955 3714.1978 3714.4530 7.2771 7.5113 7.0364 5.7465 5.3522 6.0717 7.6647 7.9628 6.3771 4.4747 6.7279 3.3285 8.9800 3.3494 3.2415 1.2052 1.4100 4.7018 1.0611 1.2052 3.4948 3.6557 7.3564 6.8313 4.9664 7.9094 8.6332 11.8231 3.6629 1.4448 9.6828 12.0947 5.9484 1.4050 7.3667 1.6426 2.6977 2.2873 1.3444 2.6867 2.9743 2.4347 1.8905 2.0664 1.2544 10.9923 6.0961 1.5035 6.3117 5.1816 6.1726 5.1267 2.5179 3.7500 4.6754 1.9842 4.2381 6.5311 1.4947 5.3829 2.3257 1.0865 1.0916 1.0973 1.0968 1.0440 1.0445 1.1059 1.1058 0.0037 0.0162 0.0156 0.0215 0.0583 0.1281 0.1634 0.1832 0.2335 0.2057 0.3552 0.2104 0.8600 0.3456 0.3851 0.1703 0.2079 0.7361 0.1884 0.2153 0.6256 0.6890 1.5168 1.6547 1.2996 2.1614 2.5105 3.6202 1.2115 0.5233 3.5346 4.7361 2.6390 0.6565 3.5638 0.9160 1.5371 1.3159 0.7960 1.6970 1.9857 1.8371 1.4438 1.6560 1.0223 9.5047 5.6211 1.4149 6.9234 5.8051 6.9780 6.0320 3.0292 4.7484 6.1361 2.6793 5.8296 9.6169 2.2523 8.2879 3.6431 6.3199 6.4103 6.4991 6.5673 7.7669 7.7787 8.9886 8.9895 0.2616 3.8667 1.8139 1.4441 0.0341 9.9326 0.0059 5.1843 0.4221 1.1637 4.7579 15.1657 5.7914 0.0733 0.6256 2.2549 476.4788 80.9476 4.5169 0.1151 7.2847 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