Gaussian 09 GINC-KIMIK2075 CBGUSER 000238861 EM64L-G09RevD.01 11-Jan-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,13,12,11,10,8,9,15,14,5,4,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1NN1C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;s4;s4;s2s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s3s6;s14;s8;s9;s10;s11;s2;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19257.inp" -scrdir="/scratch/" chk=000238861.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 000238861 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 16 14 14 12 12 12 12 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 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 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 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 R27 1 2 2 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 16 16 16 14 7 14 21 15 5 6 10 8 11 7 15 9 9 17 18 12 19 13 20 13 22 23 16 24 25 26 1.2108 1.4215 1.4258 1.0269 1.1583 1.4184 1.4401 1.4308 1.4316 1.4291 1.4019 1.4247 1.4322 1.3676 1.0928 1.0989 1.3737 1.0906 1.3731 1.0898 1.4239 1.0905 1.0886 1.5001 1.0996 1.1046 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 7 7 14 5 5 6 4 4 8 4 4 7 2 2 6 5 5 9 7 7 8 4 4 12 5 5 13 10 10 13 11 11 12 1 1 2 14 14 14 24 24 25 2 2 2 4 4 4 5 5 5 6 6 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 16 16 16 16 16 16 14 21 21 6 10 10 8 11 11 7 15 15 6 9 9 9 17 17 8 18 18 12 19 19 13 20 20 13 22 22 12 23 23 2 16 16 24 25 26 25 26 26 126.7605 116.1817 117.0579 119.0996 118.8118 122.0885 119.2596 119.5278 121.2125 120.2236 118.6291 121.1473 119.2774 120.9864 119.7362 121.3448 118.502 120.1532 120.3361 119.1571 120.5068 120.4468 119.2761 120.2771 120.491 118.6676 120.8414 120.6842 120.5777 118.7381 120.0383 121.0246 118.9372 122.4548 124.429 113.1161 112.7773 109.833 112.7765 106.6619 107.7701 106.6617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 3 3 15 15 6 6 16 16 -1 -2 179.5559 estimate D2E/DX2|estimate D2E/DX2 180.0 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 D52 D53 D54 D55 D56 D57 D58 14 14 21 21 7 7 21 21 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 4 4 15 15 2 2 6 6 5 5 17 17 4 4 19 19 5 5 20 20 10 10 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 7 7 7 7 14 14 14 14 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 6 9 6 9 1 16 1 16 8 11 8 11 7 15 7 15 12 19 12 19 9 17 9 17 13 20 13 20 2 9 2 9 8 18 8 18 7 18 7 18 13 22 13 22 12 23 12 23 11 23 11 23 24 25 26 24 25 26 -179.9835 0.0176 0.0123 -179.9865 -0.0035 179.9964 -179.9994 0.0006 0.0005 -179.9996 -179.9994 0.0005 -0.0013 179.9983 179.9986 -0.0018 -0.0003 179.9997 179.9998 -0.0002 0.0003 -179.9998 -179.9996 0.0003 -0.0003 179.9996 179.9996 -0.0004 -179.9975 0.0013 0.0029 -179.9982 179.9983 -0.0024 -0.0005 179.9988 -0.0003 -179.9997 179.9998 0.0005 -0.0001 179.9999 179.9999 -0.0001 0.0 179.9999 180.0 -0.0001 0.0003 -179.9996 -179.9997 0.0004 118.8224 0.0046 -118.8126 -61.1775 -179.9954 61.1875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6169 LenP2D= 21007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00765 0.01002 0.01351 0.01379 0.01407 0.01661 0.01691 0.01718 0.01733 0.01761 0.01784 0.01857 0.01945 0.01952 0.02041 0.02056 0.02071 0.02102 0.02165 0.02219 0.02266 0.07017 0.07174 0.07489 0.13937 0.15758 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16016 0.16053 0.20431 0.22003 0.22367 0.22831 0.23400 0.24392 0.24664 0.24933 0.25068 0.25557 0.32096 0.33103 0.33704 0.33728 0.33793 0.34488 0.34757 0.34770 0.34852 0.34988 0.35588 0.37244 0.38185 0.38818 0.38992 0.40260 0.40696 0.41380 0.41806 0.42552 0.43252 0.44479 0.48376 0.49945 0.50904 0.56501 0.87240 1.16337 RFO step: Lambda=-6.72432365D-07. 1 2 0.00078958 0.00000045 0.00000042 0.00000008 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 R27 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 A40 A41 A42 A43 A44 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 D53 D54 D55 D56 D57 D58 2.38605 2.66972 2.65894 1.93965 2.26644 2.73153 2.72906 2.70575 2.70873 2.70593 2.68964 2.70858 2.71108 2.63108 2.07164 2.06109 2.64167 2.07053 2.63938 2.07132 2.70228 2.06981 2.06915 2.88486 2.08934 2.07648 2.08934 2.25250 2.01305 2.01764 2.06960 2.07639 2.13720 2.07343 2.08233 2.12742 2.11361 2.09833 2.07124 2.06362 2.13515 2.08441 2.13376 2.07065 2.07877 2.09156 2.06709 2.12454 2.10200 2.08322 2.09797 2.10644 2.07332 2.10342 2.10634 2.09055 2.08629 2.09287 2.10066 2.08966 2.15975 2.14804 1.97540 1.94066 1.89641 1.94065 1.90073 1.88396 1.90073 3.10265 3.14167 3.14153 -0.00006 -0.00002 3.14158 0.00003 -3.14155 3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 -3.14158 0.00001 0.00002 -3.14158 3.14158 0.00000 -0.00001 -3.14159 0.00000 3.14158 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 2.09169 0.00001 -2.09167 -1.04991 3.14159 1.04991 0.00004 0.00013 -0.00001 -0.00004 -0.00011 0.00001 0.00009 0.00015 0.00016 0.00010 0.00006 0.00011 0.00000 0.00008 0.00001 0.00001 0.00006 0.00005 0.00009 0.00005 0.00024 0.00002 0.00004 -0.00001 0.00003 0.00009 0.00003 -0.00011 0.00002 0.00009 0.00004 0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00004 -0.00010 0.00014 0.00014 -0.00017 0.00003 -0.00003 -0.00002 0.00005 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00007 0.00001 0.00012 0.00001 0.00012 -0.00008 -0.00008 -0.00008 0.00008 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00003 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00011 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00011 0.00037 0.00021 -0.00009 -0.00008 -0.00006 0.00025 0.00035 0.00040 0.00022 0.00005 0.00025 0.00005 0.00014 0.00003 0.00000 0.00008 0.00014 0.00014 0.00013 0.00060 0.00005 0.00010 -0.00009 0.00009 0.00033 0.00009 -0.00007 -0.00014 0.00022 0.00015 0.00004 -0.00019 -0.00004 0.00012 -0.00008 -0.00014 -0.00050 0.00064 0.00030 -0.00038 0.00007 -0.00012 -0.00017 0.00029 0.00008 -0.00002 -0.00007 -0.00003 -0.00010 0.00013 -0.00008 -0.00013 0.00021 -0.00005 0.00015 -0.00011 0.00000 0.00010 -0.00010 -0.00015 0.00031 -0.00016 0.00076 0.00005 0.00077 -0.00069 -0.00025 -0.00069 0.00133 -0.00038 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00038 -0.00002 0.00034 -0.00037 -0.00001 0.00035 -0.00010 0.00038 0.00018 -0.00009 -0.00011 -0.00006 0.00024 0.00035 0.00039 0.00022 0.00006 0.00024 0.00005 0.00013 0.00003 0.00001 0.00008 0.00013 0.00014 0.00013 0.00059 0.00005 0.00010 -0.00010 0.00009 0.00032 0.00009 -0.00011 -0.00015 0.00026 0.00016 0.00003 -0.00019 -0.00005 0.00012 -0.00007 -0.00015 -0.00049 0.00064 0.00032 -0.00039 0.00007 -0.00013 -0.00017 0.00030 0.00009 -0.00002 -0.00006 -0.00002 -0.00010 0.00012 -0.00007 -0.00013 0.00020 -0.00005 0.00015 -0.00010 -0.00001 0.00009 -0.00009 -0.00016 0.00028 -0.00013 0.00079 0.00002 0.00079 -0.00071 -0.00026 -0.00071 0.00121 -0.00038 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00002 0.00035 -0.00038 -0.00001 0.00037 2.38595 2.67010 2.65912 1.93956 2.26634 2.73147 2.72930 2.70610 2.70913 2.70615 2.68970 2.70883 2.71113 2.63122 2.07167 2.06109 2.64176 2.07066 2.63952 2.07144 2.70287 2.06986 2.06925 2.88476 2.08943 2.07680 2.08943 2.25239 2.01290 2.01790 2.06976 2.07642 2.13701 2.07339 2.08245 2.12735 2.11347 2.09784 2.07188 2.06394 2.13476 2.08449 2.13363 2.07048 2.07907 2.09164 2.06706 2.12448 2.10198 2.08312 2.09809 2.10638 2.07319 2.10362 2.10629 2.09070 2.08619 2.09286 2.10076 2.08957 2.15959 2.14832 1.97527 1.94145 1.89643 1.94145 1.90002 1.88371 1.90002 3.10387 3.14129 3.14155 -0.00005 -0.00001 3.14158 0.00002 -3.14157 3.14158 -0.00001 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14158 0.00002 0.00002 -3.14157 3.14158 -0.00001 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 2.09129 -0.00001 -2.09132 -1.05029 3.14158 1.05028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000055 0.006023 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.505061e-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 R27 1 2 2 2 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 12 12 13 14 16 16 16 14 7 14 21 15 5 6 10 8 11 7 15 9 9 17 18 12 19 13 20 13 22 23 16 24 25 26 1.2626 1.4128 1.4071 1.0264 1.1994 1.4455 1.4442 1.4318 1.4334 1.4319 1.4233 1.4333 1.4346 1.3923 1.0963 1.0907 1.3979 1.0957 1.3967 1.0961 1.43 1.0953 1.0949 1.5266 1.1056 1.0988 1.1056 -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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A40 A41 A42 7 7 14 5 5 6 4 4 8 4 4 7 2 2 6 5 5 9 7 7 8 4 4 12 5 5 13 10 10 13 11 11 12 1 1 2 14 14 14 24 24 25 2 2 2 4 4 4 5 5 5 6 6 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 16 16 16 16 16 16 14 21 21 6 10 10 8 11 11 7 15 15 6 9 9 9 17 17 8 18 18 12 19 19 13 20 20 13 22 22 12 23 23 2 16 16 24 25 26 25 26 26 129.0586 115.3392 115.6022 118.5793 118.9681 122.4526 118.7989 119.3086 121.8925 121.101 120.2256 118.6734 118.2367 122.3352 119.428 122.2554 118.6397 119.1049 119.8373 118.4353 121.7274 120.4358 119.3596 120.2046 120.6903 118.7926 120.517 120.6847 119.7795 119.5358 119.9125 120.359 119.7285 123.7446 123.0735 113.1818 111.1919 108.6564 111.1911 108.9037 107.9431 108.9036 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A43 3 15 6 16 -1 177.769 -DE/DX|=|0.0001 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 D53 D54 D55 D56 D57 14 14 21 21 7 7 21 21 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 4 4 15 15 2 2 6 6 5 5 17 17 4 4 19 19 5 5 20 20 10 10 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 7 7 7 7 14 14 14 14 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 6 9 6 9 1 16 1 16 8 11 8 11 7 15 7 15 12 19 12 19 9 17 9 17 13 20 13 20 2 9 2 9 8 18 8 18 7 18 7 18 13 22 13 22 12 23 12 23 11 23 11 23 24 25 26 24 25 179.9963 -0.0036 -0.0011 179.999 0.0019 -179.9976 179.9992 -0.0003 -0.0006 179.9994 179.9999 -0.0001 0.0002 179.9997 179.9997 -0.0008 0.0001 179.9998 -179.9994 0.0003 0.0005 -179.9998 -179.9995 0.0002 0.0001 -179.9997 180.0001 0.0003 -179.9995 0.0004 0.001 -179.9991 179.9993 0.0001 -0.0005 180.0003 0.0001 179.9993 -179.9996 -0.0005 0.0 -180.0 -179.9997 0.0003 0.0 179.9999 179.9997 -0.0003 0.0 -180.0 180.0 0.0001 119.845 0.0003 -119.8439 -60.1555 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,8,9,15,14,5,4,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1NN1C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;s4;s4;s2s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s3s6;s14;s8;s9;s10;s11;s2;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313372 0.000000 5.873267 3.561608 0.000000 5.306836 3.759706 3.511917 0.000000 5.212320 4.257234 4.864111 1.418378 0.000000 4.316725 2.436216 2.583062 1.440122 2.464252 0.000000 2.928613 1.421513 3.515966 2.464105 2.835742 1.401900 0.000000 4.090296 3.728942 5.401529 2.458944 1.431646 2.818510 2.429007 0.000000 2.786440 2.483546 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.97138 0.83746 1.33481 1.07576 1.00969 0.42872 0.19158 0.36830 1.15916 0.83111 0.82183 0.76282 0.95938 0.98917 1.16262 0.10812 0.19210 0.48543 1.16033 0.82967 0.94279 0.75248 0.81536 1.08335 0.84849 0.19603 0.14769 0.22376 1.17432 0.81371 0.75408 0.46675 0.91199 0.93067 0.77657 -0.08381 -0.17470 0.20906 1.17430 0.81379 0.75465 0.43337 0.93099 0.91831 0.78245 -0.06219 -0.38425 0.20693 1.17416 0.81389 0.74283 0.41635 0.93532 0.85899 0.88131 -0.13509 -0.02367 0.23860 1.17438 0.81388 0.76493 0.34692 0.83243 0.94667 0.79136 -0.08731 -0.07162 0.19032 1.17437 0.81390 0.75468 0.56855 0.93556 0.94702 0.73796 0.15791 0.15774 0.23630 1.17430 0.81401 0.74917 0.56199 0.97270 0.90784 0.76560 0.08791 0.08822 0.23255 1.17433 0.81397 0.75235 0.53857 0.92272 0.94694 0.76683 0.02364 0.18321 0.23658 1.17435 0.81397 0.75417 0.53848 0.92089 0.95026 0.75833 0.07744 0.20256 0.24367 1.17439 0.81408 0.75584 0.52615 0.94581 0.92532 0.74844 0.08055 0.03390 0.23900 1.17437 0.81412 0.75409 0.52637 0.95008 0.91744 0.75822 0.13270 -0.01965 0.24027 1.17453 0.81412 0.79746 0.21613 0.88643 0.87705 0.73289 0.06500 0.04594 0.14785 1.17452 0.81346 0.78072 0.31652 0.80226 0.96704 0.80642 0.28948 0.16576 0.20846 1.17414 0.81429 0.72447 0.72478 0.89519 0.93141 0.93402 0.18162 0.22979 0.20951 0.51618 0.23640 0.49949 0.18457 0.51630 0.22456 0.51870 0.23133 0.49127 0.16397 0.51777 0.24576 0.51867 0.24456 0.50576 0.24419 0.50293 0.23065 0.50576 0.24419 0.2374 0.9968 0.0019 1.0247 -73.1394 -101.8098 -95.8304 10.4224 0.0028 -0.0084 17.1205 -11.5500 -5.5705 10.4224 0.0028 -0.0084 7.3304 68.0203 -0.0168 38.5337 -44.3401 -0.0504 -9.8012 -3.2435 0.0723 0.0602 -3450.9928 -1451.4339 -107.0746 138.4607 0.4183 -6.0758 -0.7928 0.4617 -0.6680 -885.9689 -720.4324 -240.3318 -0.2065 0.1525 -6.9977 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 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,8,9,15,14,5,4,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1NN1C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;s4;s4;s2s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s3s6;s14;s8;s9;s10;s11;s2;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355385 0.000000 5.841203 3.487167 0.000000 5.429153 3.769450 3.599586 0.000000 5.359106 4.283536 4.964352 1.445463 0.000000 4.402130 2.433989 2.632177 1.444155 2.484379 0.000000 2.999008 1.412755 3.525916 2.496968 2.871277 1.423296 0.000000 4.242463 3.752149 5.457821 2.477951 1.433399 2.826858 2.446293 0.000000 2.904328 2.494438 4.903635 2.874185 2.474546 2.467890 1.434641 1.392309 0.000000 6.802018 4.954824 3.726384 1.431822 2.478756 2.520881 3.818218 3.781513 4.305630 0.000000 6.689578 5.715320 6.070289 2.483167 1.431915 3.792673 4.303180 2.504755 3.785472 2.839872 0.000000 7.854827 6.200897 5.093033 2.456044 2.840657 3.791041 4.952802 4.273785 5.137596 1.397914 2.446957 0.000000 7.811188 6.527130 6.127648 2.852979 2.458189 4.296595 5.154561 3.777471 4.932698 2.457488 1.396699 1.429985 0.000000 1.262642 1.407053 4.767031 5.034185 5.303327 3.787253 2.545738 4.458084 3.069040 6.297533 6.715308 7.488890 7.674536 0.000000 5.088955 2.779452 1.199351 2.494801 3.801644 1.433321 2.457207 4.259894 3.770254 2.934172 4.977558 4.331793 5.191427 4.169030 0.000000 2.455314 2.449784 5.066602 6.214440 6.681764 4.841900 3.827703 5.945191 4.566784 7.346522 8.110101 8.630384 8.972895 1.526603 4.814605 0.000000 4.663756 4.640439 6.553865 3.466635 2.182372 3.923119 3.437473 1.096262 2.150620 4.657247 2.727174 4.907954 4.117862 5.129129 5.356115 6.651744 0.000000 2.165015 2.719764 5.692652 3.964677 3.469402 3.445935 2.176677 2.173768 1.090680 5.396242 4.676420 6.205167 5.909070 2.751302 4.631548 4.270493 2.499290 0.000000 7.158407 5.078411 3.061060 2.188372 3.471389 2.756598 4.173207 4.662413 4.951600 1.095678 3.935538 2.166980 3.451721 6.476718 2.591221 7.335977 5.615194 6.023634 0.000000 6.954829 6.326815 7.069727 3.471027 2.182588 4.664295 4.928420 2.729215 4.117974 3.935945 1.096095 3.446509 2.169556 7.169616 5.940306 8.632585 2.491836 4.827733 5.031618 0.000000 3.227290 1.026419 2.716603 3.987727 4.795036 2.546409 2.071379 4.517301 3.382324 4.955253 6.202158 6.296431 6.834892 2.069176 2.317274 2.497645 5.486171 3.730014 4.853497 6.933244 0.000000 8.876264 7.112645 5.554143 3.448053 3.935918 4.679294 5.930572 5.369081 6.208632 2.162117 3.433807 1.095296 2.188323 8.441347 4.981489 9.508512 5.985906 7.283235 2.493135 4.345975 7.104270 0.000000 8.806652 7.606834 7.157955 3.947836 3.452993 5.391535 6.223966 4.668268 5.907938 3.442659 2.166923 2.190126 1.094946 8.727825 6.260101 10.048604 4.825678 6.835252 4.347342 2.506694 7.929301 2.512905 0.000000 3.179256 2.749511 4.836078 6.348369 6.941418 4.950687 4.110892 6.327347 4.993951 7.382286 8.363337 8.698726 9.139562 2.184772 4.734556 1.105630 7.095192 4.817520 7.275701 8.949956 2.542402 9.523615 10.221840 0.000000 2.567206 3.371148 6.165199 7.125943 7.450675 5.803125 4.666319 6.562980 5.171089 8.322627 8.861126 9.568544 9.813838 2.147358 5.883184 1.098824 7.141318 4.662091 8.372967 9.287997 3.568421 10.482409 10.871928 1.793608 0.000000 3.179241 2.749501 4.836065 6.348309 6.941363 4.950635 4.110861 6.327311 4.993930 7.382215 8.363274 8.698649 9.139489 2.184763 4.734505 1.105630 7.095161 4.817518 7.275627 8.949896 2.542392 9.523533 10.221763 1.788302 1.793608 0.000000 1.1037925 0.3316603 0.2554459 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6151 LenP2D= 20930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.67D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.952975402599 -684.884835862104 0.068139540495 -685.136693944358 -0.251858082254 -685.166758184928 -0.030064240571 -685.215873318704 -0.049115133776 -685.220150000141 -0.004276681436 -685.221080155944 -0.000930155803 -685.221132103550 -0.000051947607 -685.221142033946 -0.000009930396 -685.221193756166 -0.000051722219 -685.221193636026 0.000000120139 -685.221193926949 -0.000000290923 -685.221193978403 -0.000000051454 -685.221193995953 -0.000000017550 -685.221193998628 -0.000000002676 -685.221193998722 -0.000000000094 -685.221193998734 -0.000000000011 -685.221193998737 -0.000000000003 -685.221193999 18 6.824992055901e+02 -3.531136861529e+03 1.195209681734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.34134560e-02 3.92166697e-01 7.61343518e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006441428 0.073368950 0.000065710 0.001518902 0.002030656 0.000000538 -0.015791331 -0.087606297 -0.000095454 -0.000022178 -0.013242701 -0.000014310 0.003447555 0.016294801 0.000017003 0.010084719 -0.001887957 -0.000004585 -0.019126807 0.001388054 0.000008133 0.018305217 0.002734781 -0.000002566 -0.021084784 0.006055021 0.000013035 -0.015254348 -0.007481371 -0.000004738 -0.011441390 0.009877912 0.000014053 0.016405321 0.002556353 -0.000001397 0.014500811 -0.007061964 -0.000011519 0.016202770 -0.067899438 -0.000062422 0.010210621 0.080815125 0.000090498 -0.020215582 -0.003500973 -0.000000215 -0.000115742 0.002076425 0.000002486 0.004570091 -0.005824677 -0.000008406 -0.000808410 -0.003299714 -0.000003245 0.000534617 0.004218535 0.000004581 -0.000292884 0.001752312 -0.000000294 0.001927894 -0.002946906 -0.000003787 0.003909526 0.002327882 0.000001510 0.002677998 -0.002903784 -0.003029496 0.003620643 0.001067539 0.000000623 0.002678199 -0.002908565 0.003024263 0.087606297 0.019039667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.231453321416 -685.232444842006 -0.000991520590 -685.232405629278 0.000039212728 -685.232459932643 -0.000054303365 -685.232472268943 -0.000012336300 -685.232490839623 -0.000018570679 -685.232490619724 0.000000219899 -685.232490984705 -0.000000364982 -685.232491016691 -0.000000031986 -685.232491029238 -0.000000012547 -685.232491031315 -0.000000002077 -685.232491031504 -0.000000000189 -685.232491031526 -0.000000000021 -685.232491031515 0.000000000011 -685.232491032 14 6.817916210741e+02 -3.513174405130e+03 1.186583455961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13252 0.85919 0.97453 0.86215 1.32898 1.04015 1.00827 0.44250 0.21467 0.38239 1.15914 0.83111 0.82353 0.75098 0.96587 0.99725 1.15846 0.08981 0.19037 0.47585 1.16043 0.82962 0.94980 0.77753 0.81341 1.04526 0.84546 0.21075 0.15698 0.24009 1.17435 0.81373 0.75337 0.48409 0.90772 0.92273 0.77266 -0.09347 -0.19207 0.20884 1.17433 0.81382 0.75406 0.44742 0.92767 0.90869 0.78014 -0.07752 -0.37317 0.20966 1.17419 0.81390 0.74202 0.44063 0.92922 0.85030 0.87783 -0.12499 -0.03806 0.24431 1.17440 0.81391 0.76494 0.35142 0.82973 0.94359 0.78936 -0.09425 -0.07284 0.19124 1.17440 0.81393 0.75472 0.58091 0.92647 0.94479 0.73338 0.14609 0.15201 0.23927 1.17433 0.81403 0.75031 0.56526 0.96246 0.90562 0.76377 0.10515 0.09697 0.23427 1.17436 0.81400 0.75147 0.55688 0.91507 0.94195 0.76343 0.02735 0.17846 0.23998 1.17438 0.81400 0.75336 0.55754 0.91374 0.94489 0.75379 0.07357 0.20026 0.24644 1.17442 0.81411 0.75616 0.53622 0.93634 0.92173 0.74276 0.07949 0.03562 0.24204 1.17441 0.81415 0.75422 0.53663 0.94296 0.91056 0.75367 0.13184 -0.01738 0.24363 1.17459 0.81416 0.79568 0.24707 0.87177 0.86847 0.72236 0.08708 0.03852 0.16146 1.17458 0.81352 0.78337 0.35792 0.79144 0.94898 0.79286 0.28519 0.15212 0.21654 1.17418 0.81430 0.72468 0.72960 0.89335 0.92064 0.92931 0.18796 0.21841 0.20401 0.51424 0.23980 0.50333 0.17920 0.51372 0.22913 0.51550 0.23638 0.49061 0.15973 0.51522 0.25036 0.51539 0.25053 0.50399 0.25131 0.50474 0.22581 0.50399 0.25131 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 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.245349 -0.442366 -0.029339 0.248046 0.434910 0.090661 0.308506 -0.465978 -0.372175 -0.362958 -0.431964 -0.238890 -0.244691 0.218835 -0.316523 -0.796435 0.245965 0.317468 0.257150 0.248118 0.349665 0.234415 0.234074 0.244701 0.269456 0.244700 0.00000 4.62403521e-01 3.08678407e-01 2.68281575e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1753 0.7846 0.0007 1.4131 -75.9999 -101.5708 -96.4183 10.9432 0.0072 -0.0090 15.3297 -10.2411 -5.0886 10.9432 0.0072 -0.0090 32.2007 62.4500 -0.0244 46.9390 -49.7456 -0.0689 -8.3095 -4.4513 0.0620 0.0725 -3588.9906 -1447.0403 -108.4664 150.9728 0.5041 -29.8871 -0.7789 0.4691 -0.6740 -913.3865 -738.2469 -244.1569 -0.2391 0.1583 -11.5767 0 -685.232491 6.246E-9 8.1E-5 11.3972848,-7.6140349,-3.78325,8.1360009,0.0053716,-0.0067014 C01 [X(C13H10N2O1)] 0.4624035 0.3086784 0.0002683 @ 0.000063145 0.000053894 -0.000000292 -0.000210692 -0.000041640 0.000000575 0.000057865 0.000102336 0.000003345 -0.000047666 0.000137497 0.000000856 0.000067777 -0.000143077 -0.000000628 -0.000086122 0.000017983 0.000001845 0.000169435 0.000032705 0.000000183 -0.000080856 0.000152678 0.000000103 -0.000111532 -0.000038751 0.000000348 0.000058299 -0.000076633 0.000000131 0.000033388 0.000055755 -0.000000030 -0.000001527 -0.000228412 -0.000000250 0.000069251 0.000156996 0.000000140 -0.000084526 0.000037107 0.000000050 -0.000035685 -0.000220974 -0.000005840 0.000343712 0.000026260 0.000000251 0.000038339 0.000004051 -0.000000096 -0.000008693 -0.000001671 -0.000000532 -0.000027955 -0.000050622 0.000000033 -0.000007425 0.000043805 -0.000000132 0.000038571 0.000035872 0.000000175 0.000021492 -0.000011266 0.000000069 0.000039798 -0.000003505 -0.000000025 -0.000098079 -0.000033559 -0.000011026 -0.000102301 0.000026895 0.000000032 -0.000098012 -0.000033725 0.000010718 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,8,9,15,14,5,4,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1NN1C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;s4;s4;s2s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s3s6;s14;s8;s9;s10;s11;s2;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000238861 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,13,12,11,10,8,9,15,14,5,4,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1NN1C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;s4;s4;s2s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s3s6;s14;s8;s9;s10;s11;s2;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19720.inp" -scrdir="/scratch/" chk=000238861-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 000238861 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 16 14 14 12 12 12 12 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 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 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 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| 0.000347 0.000082 0.006588 0.000976 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.195841e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.5668403659 180 424 180 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,8,9,15,14,5,4,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1NN1C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;s4;s4;s2s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s3s6;s14;s8;s9;s10;s11;s2;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355385 0.000000 5.841204 3.487167 0.000000 5.429154 3.769450 3.599586 0.000000 5.359106 4.283536 4.964352 1.445464 0.000000 4.402130 2.433988 2.632177 1.444155 2.484379 0.000000 2.999008 1.412755 3.525917 2.496968 2.871277 1.423296 0.000000 4.242463 3.752150 5.457821 2.477952 1.433398 2.826857 2.446293 0.000000 2.904328 2.494439 4.903636 2.874185 2.474546 2.467889 1.434641 1.392309 0.000000 6.802018 4.954823 3.726384 1.431821 2.478756 2.520881 3.818218 3.781512 4.305629 0.000000 6.689579 5.715321 6.070289 2.483167 1.431915 3.792673 4.303180 2.504755 3.785473 2.839872 0.000000 7.854827 6.200897 5.093032 2.456044 2.840657 3.791040 4.952801 4.273785 5.137595 1.397914 2.446957 0.000000 7.811188 6.527130 6.127648 2.852979 2.458189 4.296595 5.154560 3.777470 4.932698 2.457488 1.396698 1.429985 0.000000 1.262641 1.407053 4.767031 5.034186 5.303327 3.787253 2.545739 4.458085 3.069040 6.297533 6.715309 7.488890 7.674536 0.000000 5.088954 2.779452 1.199352 2.494800 3.801644 1.433321 2.457207 4.259893 3.770254 2.934172 4.977558 4.331792 5.191426 4.169030 0.000000 2.455313 2.449784 5.066602 6.214439 6.681764 4.841900 3.827703 5.945191 4.566784 7.346522 8.110101 8.630383 8.972894 1.526602 4.814605 0.000000 4.663756 4.640439 6.553866 3.466636 2.182372 3.923119 3.437473 1.096263 2.150620 4.657248 2.727175 4.907955 4.117862 5.129130 5.356115 6.651744 0.000000 2.165015 2.719764 5.692653 3.964677 3.469402 3.445934 2.176677 2.173769 1.090680 5.396242 4.676421 6.205167 5.909070 2.751302 4.631548 4.270493 2.499290 0.000000 7.158407 5.078411 3.061060 2.188371 3.471389 2.756598 4.173207 4.662413 4.951599 1.095678 3.935538 2.166979 3.451721 6.476718 2.591221 7.335977 5.615194 6.023634 0.000000 6.954830 6.326815 7.069727 3.471028 2.182588 4.664295 4.928421 2.729215 4.117975 3.935944 1.096095 3.446510 2.169556 7.169617 5.940306 8.632585 2.491837 4.827734 5.031618 0.000000 3.227289 1.026418 2.716604 3.987727 4.795036 2.546409 2.071379 4.517301 3.382324 4.955253 6.202158 6.296431 6.834891 2.069175 2.317275 2.497644 5.486171 3.730014 4.853497 6.933244 0.000000 8.876264 7.112645 5.554142 3.448053 3.935918 4.679294 5.930572 5.369080 6.208632 2.162117 3.433807 1.095297 2.188324 8.441347 4.981489 9.508512 5.985906 7.283235 2.493134 4.345976 7.104270 0.000000 8.806653 7.606835 7.157955 3.947836 3.452994 5.391535 6.223966 4.668268 5.907939 3.442658 2.166923 2.190126 1.094946 8.727825 6.260101 10.048604 4.825680 6.835253 4.347341 2.506695 7.929301 2.512905 0.000000 3.179255 2.749512 4.836078 6.348369 6.941418 4.950687 4.110892 6.327347 4.993951 7.382286 8.363338 8.698726 9.139562 2.184772 4.734556 1.105631 7.095193 4.817520 7.275701 8.949956 2.542402 9.523615 10.221840 0.000000 2.567205 3.371148 6.165199 7.125943 7.450674 5.803125 4.666319 6.562980 5.171089 8.322627 8.861126 9.568543 9.813837 2.147357 5.883184 1.098825 7.141317 4.662090 8.372967 9.287998 3.568421 10.482408 10.871928 1.793609 0.000000 3.179241 2.749501 4.836065 6.348309 6.941363 4.950635 4.110861 6.327311 4.993930 7.382215 8.363274 8.698649 9.139489 2.184763 4.734505 1.105631 7.095161 4.817518 7.275627 8.949896 2.542392 9.523533 10.221764 1.788303 1.793608 0.000000 C13H10N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,8,9,15,14,5,4,6,7,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1NN1C3C3C3C3C3C3C3C3C3C3C3C2CHHHHHHHHHH/rB:;;;s4;s4;s2s6;s5;s7s8;s4;s5;s10;s11s12;s1s2;s3s6;s14;s8;s9;s10;s11;s2;s12;s13;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1037925 0.3316603 0.2554459 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= 6786 NPrTT= 35346 LenC2= 6151 LenP2D= 20930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.67D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.970199471284 -684.844645560266 0.125553911018 -685.149354245041 -0.304708684774 -685.194910188704 -0.045555943663 -685.225512468572 -0.030602279868 -685.231153918777 -0.005641450205 -685.232424952293 -0.001271033517 -685.232496315799 -0.000071363506 -685.232508537180 -0.000012221381 -685.232510166446 -0.000001629266 -685.232511326686 -0.000001160240 -685.232511142463 0.000000184222 -685.232511479024 -0.000000336561 -685.232511526704 -0.000000047680 -685.232511551779 -0.000000025075 -685.232511553299 -0.000000001520 -685.232511553443 -0.000000000145 -685.232511553472 -0.000000000029 -685.232511553487 -0.000000000015 -685.232511553 19 6.817914897642e+02 -3.513174153105e+03 1.186583311421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 7.30D+02 1.76D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 2.26D+02 2.52D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 1.64D+00 1.18D-01. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 1.14D-03 3.42D-03. 62 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 2.94D-07 7.46D-05. 16 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 3.36D-11 7.22D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 4.47D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.037 0.527 181.679 -0.001 0.000 64.926 494.263 -18.704 451.519 -0.005 -0.001 97.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254.200S 2018-01-11T01:30:05.000+01:00 -18.75857 -14.06318 -14.03068 -10.02850 -9.98836 -9.96366 -9.95863 -9.94456 -9.93487 -9.93077 -9.92313 -9.92261 -9.92244 -9.92098 -9.92064 -9.91678 -0.97243 -0.88972 -0.85122 -0.81492 -0.76665 -0.73418 -0.70843 -0.68276 -0.67335 -0.61044 -0.59640 -0.57300 -0.54504 -0.51449 -0.50386 -0.47374 -0.44614 -0.43839 -0.42491 -0.42475 -0.40938 -0.39708 -0.38844 -0.38584 -0.37353 -0.36246 -0.35603 -0.35241 -0.33556 -0.33021 -0.32324 -0.31142 -0.31046 -0.30883 -0.28121 -0.26347 -0.22830 -0.22302 -0.20759 -0.10436 -0.06726 -0.04931 -0.03436 -0.03063 0.01694 0.04174 0.05492 0.08415 0.09373 0.09544 0.10726 0.11475 0.12239 0.12808 0.13428 0.15099 0.15437 0.15918 0.16801 0.17716 0.18411 0.20290 0.21117 0.21663 0.23151 0.23317 0.24010 0.24657 0.25167 0.25799 0.27003 0.27158 0.27587 0.28186 0.28824 0.30532 0.31921 0.32463 0.33115 0.33258 0.34598 0.34765 0.36198 0.36385 0.37220 0.37397 0.37659 0.38484 0.38814 0.39272 0.39647 0.40575 0.42587 0.43240 0.44150 0.45105 0.45600 0.47760 0.49559 0.50017 0.50484 0.52691 0.55859 0.56424 0.56567 0.57685 0.58993 0.60443 0.61520 0.63817 0.65049 0.65733 0.66176 0.70253 0.70461 0.75436 0.75490 0.78039 0.79862 0.82242 0.83165 0.85441 0.89950 0.90982 0.92877 0.94856 0.95696 0.97954 0.98707 1.02033 1.03204 1.03990 1.05932 1.07386 1.12791 1.13652 1.15029 1.17538 1.18405 1.24101 1.25438 1.28862 1.30598 1.37501 1.38474 1.42838 1.46952 1.66698 22.24287 22.39293 22.45939 22.55121 22.55672 22.59745 22.60406 22.62655 22.66243 22.67806 22.73653 22.74720 22.78151 31.47559 31.48538 41.52480 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 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.245342 -0.442336 -0.029345 0.248039 0.434861 0.090705 0.308455 -0.465978 -0.372165 -0.362950 -0.431960 -0.238898 -0.244689 0.218822 -0.316522 -0.796436 0.245971 0.317482 0.257154 0.248121 0.349659 0.234421 0.234076 0.244701 0.269454 0.244700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N C C C C C C C C C C C C C -0.245342 -0.092677 -0.029345 0.248039 0.434861 0.090705 0.308455 -0.220007 -0.054683 -0.105796 -0.183839 -0.004477 -0.010613 0.218822 -0.316522 -0.037581 0.00000 -4.67848445e-01 -3.00412970e-01 4.27833766e-05 2.59037426e+02 5.26855798e-01 1.81679312e+02 -1.27316908e-03 3.49370863e-05 6.49259029e+01 -58.7941 -2.6909 -0.0001 0.0006 0.0009 5.6610 12.4494 55.4400 66.5436 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 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|A|A|A -58.7757 55.4316 66.5416 104.0625 112.0810 143.3919 155.0884 200.1173 261.6029 290.5240 305.0080 390.7725 397.3146 445.2925 454.6367 478.8683 529.1375 531.8102 568.3874 579.4579 586.0393 640.1489 684.8242 697.0547 720.8990 765.7902 766.4100 806.6130 842.7985 859.2515 880.8220 896.5199 966.7856 966.8561 996.2831 1005.4005 1011.7039 1032.6866 1034.6580 1058.1368 1151.1357 1176.2115 1190.3223 1221.8328 1241.4257 1276.3244 1306.6140 1354.1599 1380.4113 1384.2136 1412.8467 1434.0541 1444.4789 1458.3335 1466.6511 1503.9022 1525.3135 1580.9969 1600.2217 1630.1785 1643.9950 2146.2482 2992.0258 3076.9020 3128.2985 3134.8471 3137.6901 3141.7020 3149.7910 3167.4504 3197.1567 3473.4762 1.0388 5.1880 5.1392 5.1749 8.1548 5.6115 4.2878 4.4123 7.7682 4.1649 5.3729 5.8048 3.7525 8.5264 3.6441 4.6767 6.2818 3.3618 6.5902 3.0971 4.1549 6.3212 2.1891 6.3083 1.5715 5.2728 1.2748 3.1083 5.4285 1.4183 4.6934 1.7342 1.3733 3.0160 1.3366 2.6353 1.3471 2.2165 1.6666 3.2208 1.4227 1.1100 1.5026 2.9325 1.7881 1.7479 2.7771 3.0756 1.2776 3.9109 3.1817 4.4715 1.3776 1.5954 1.0457 2.5947 3.3132 4.9239 5.8459 6.5785 4.6483 12.6190 1.0385 1.0981 1.0862 1.0892 1.0907 1.0983 1.0952 1.1006 1.0948 1.0767 0.0021 0.0094 0.0134 0.0330 0.0604 0.0680 0.0608 0.1041 0.3132 0.2071 0.2945 0.5223 0.3490 0.9961 0.4438 0.6319 1.0363 0.5602 1.2544 0.6127 0.8407 1.5262 0.6049 1.8059 0.4812 1.8218 0.4412 1.1915 2.2719 0.6170 2.1454 0.8212 0.7563 1.6611 0.7816 1.5695 0.8124 1.3927 1.0512 2.1247 1.1108 0.9048 1.2544 2.5794 1.6237 1.6776 2.7935 3.3230 1.4344 4.4150 3.7420 5.4180 1.6936 1.9991 1.3253 3.4576 4.5417 7.2513 8.8198 10.3002 7.4020 34.2480 5.4774 6.1255 6.2627 6.3063 6.3270 6.3872 6.4021 6.5057 6.5937 7.6535 0.4528 0.0059 14.0524 1.1123 9.5094 1.3151 0.4045 1.0990 3.1712 0.0403 0.0466 1.0018 0.3194 0.0866 15.0448 10.8269 0.0044 1.4154 10.3690 0.3448 4.5658 0.2013 44.5280 4.1385 45.7797 1.4632 51.8107 1.8439 0.6780 57.5366 0.3382 16.9676 5.8901 30.1055 0.0187 17.8584 0.8650 2.0976 9.3199 1.5708 2.5399 0.7066 26.9846 86.3629 13.7481 24.8051 213.2606 63.3911 32.2779 123.0497 60.0228 16.2408 37.5063 14.8108 20.7241 387.0555 12.2444 120.9803 92.1674 43.5373 119.2557 64.7770 4.0723 10.9278 1.1437 0.8881 10.1404 7.7935 20.6221 29.3923 14.5903 20.4433 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.24 -0.44 -0.35 0.00 0.00 0.50 -0.24 0.44 -0.35 0.00 0.00 -0.20 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 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