Gaussian 09 GINC-KIMIK2032 CBGUSER 000259654 EM64L-G09RevD.01 20-Feb-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 148.1171 0 1 AuxInfo=1/0/N:12,10,9,11,4,7,8,6,3,2,5,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s3s6;s5s6;s3;s6;s4;s11;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29855.inp" -scrdir="/scratch/" chk=000259654.chk nprocshared=4 mem=7GB #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 000259654 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 5 24 3 4 5 7 9 11 13 14 8 7 8 10 15 16 17 18 19 20 21 22 12 23 25 26 1.3783 0.9878 1.4071 1.5018 1.4103 1.4062 1.4941 1.5025 1.11 1.1176 1.3983 1.3995 1.4037 1.4944 1.0866 1.0828 1.1021 1.0969 1.1 1.0996 1.0995 1.0977 1.3316 1.0923 1.0795 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 5 3 3 4 2 2 7 2 2 2 11 11 13 1 1 2 7 7 8 3 3 6 5 5 6 3 3 3 17 17 18 6 6 6 20 20 21 4 4 12 11 11 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 24 4 5 5 7 9 9 11 13 14 13 14 14 2 8 8 8 10 10 6 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 25 26 26 111.8146 122.6591 117.3091 120.0318 120.2533 120.4534 119.2922 111.8991 109.9444 109.865 111.6177 108.2541 105.0122 115.6958 121.0793 123.2243 119.8035 120.742 119.4545 121.0822 119.264 119.6538 118.3274 121.0874 120.5851 111.3777 112.908 110.9308 107.1809 106.831 107.3079 111.1606 111.2082 112.8415 107.1902 107.0687 107.0771 123.6261 114.48 121.8885 123.1365 124.03 112.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 24 24 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 9 9 2 2 2 7 7 7 2 2 13 13 14 14 1 1 2 2 8 8 10 10 7 7 10 10 7 7 7 8 8 8 4 4 23 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 5 5 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 2 8 7 9 7 9 11 13 14 11 13 14 1 8 1 8 6 15 6 15 17 18 19 17 18 19 12 23 12 23 12 23 6 16 6 16 3 15 3 15 5 16 5 16 20 21 22 20 21 22 25 26 25 26 179.402 -0.3368 -179.9321 -0.313 0.0898 179.7089 -75.1243 49.505 164.5982 104.8533 -130.5174 -15.4241 -179.8202 -0.0876 0.201 179.9336 -0.0907 179.9328 -179.7142 0.3093 49.9639 170.614 -68.8935 -130.4134 -9.7633 110.7292 141.8239 -39.0093 18.1303 -162.7028 -96.963 82.2039 179.7996 -0.2666 0.081 -179.9852 0.0827 -179.941 -179.9183 0.0581 -0.0756 179.9902 179.9253 -0.0089 119.8939 -120.7563 -0.4088 -60.107 59.2428 179.5903 178.6409 -0.8952 -0.4661 179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 5050 NPrTT= 25494 LenC2= 4802 LenP2D= 16638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.38D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00292 0.00792 0.00852 0.01462 0.01576 0.01628 0.01687 0.01973 0.01981 0.02034 0.02049 0.02068 0.02080 0.02270 0.02971 0.03027 0.05180 0.06468 0.07165 0.07197 0.07202 0.07212 0.09761 0.13253 0.14627 0.15923 0.15982 0.16000 0.16000 0.16000 0.16000 0.16006 0.16014 0.16034 0.16147 0.16588 0.21419 0.22124 0.23523 0.23712 0.24922 0.24970 0.25009 0.25213 0.25877 0.31779 0.32056 0.32532 0.32577 0.32956 0.33462 0.33682 0.33700 0.33737 0.33905 0.33984 0.34124 0.34612 0.35250 0.35628 0.36111 0.37078 0.41074 0.41855 0.44523 0.45271 0.45360 0.47092 0.48900 0.50028 0.59976 RFO step: Lambda=-7.99580103D-08. 1 2 3 0.00202958 0.00000400 0.00000000 0.00000379 0.00000009 0.00000009 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 A40 A41 A42 A43 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 2.67296 1.86869 2.68967 2.88458 2.68276 2.68245 2.87121 2.87748 2.08825 2.09021 2.66730 2.67364 2.67520 2.87134 2.07252 2.07764 2.08948 2.08454 2.09250 2.09106 2.09101 2.08505 2.56423 2.07874 2.07114 2.07457 1.92696 2.13834 2.05555 2.08903 2.09073 2.10495 2.08750 1.95429 1.93018 1.89284 1.91029 1.89477 1.87955 2.03160 2.11819 2.13340 2.06338 2.11615 2.10365 2.12908 2.07523 2.07888 2.09413 2.09699 2.09206 1.94268 1.93679 1.94842 1.88753 1.86671 1.87854 1.94502 1.94469 1.94201 1.86985 1.87910 1.87970 2.18474 2.00881 2.08963 2.12324 2.12190 2.03800 3.11650 -0.02429 3.12959 -0.01348 0.01265 -3.13043 -1.51567 0.61985 2.67717 1.60082 -2.54685 -0.48953 3.12688 -0.01552 0.00921 -3.13319 -0.00363 3.13835 3.13943 -0.00177 0.98364 3.08674 -1.10090 -2.15943 -0.05634 2.03922 2.18156 -0.96227 0.03474 -3.10909 -2.01240 1.12695 -3.13349 0.00513 0.00895 -3.13561 -0.00322 3.13799 3.14046 -0.00152 0.00066 -3.13797 3.14019 0.00156 2.09525 -2.10034 -0.00228 -1.04422 1.04338 3.14144 3.13104 0.00016 -0.00822 -3.13910 0.00009 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 -0.00010 -0.00007 -0.00002 0.00005 0.00005 0.00017 0.00000 -0.00005 -0.00004 -0.00001 0.00001 0.00004 0.00004 0.00010 0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 0.00005 -0.00027 -0.00006 0.00010 -0.00005 -0.00002 0.00004 -0.00002 0.00003 0.00001 0.00016 -0.00035 -0.00007 0.00023 0.00000 0.00015 -0.00014 -0.00009 0.00007 0.00002 0.00000 -0.00006 0.00006 0.00015 -0.00005 -0.00009 -0.00012 -0.00012 0.00007 0.00017 -0.00010 0.00011 -0.00004 -0.00008 -0.00013 0.00006 0.00011 0.00009 -0.00012 0.00020 -0.00008 -0.00007 -0.00013 0.00020 -0.00019 -0.00036 -0.00027 -0.00017 0.00002 0.00011 0.00055 0.00013 0.00052 0.00026 -0.00016 0.00023 -0.00007 0.00010 0.00021 0.00038 -0.00014 -0.00009 -0.00023 -0.00018 0.00294 0.00299 0.00310 0.00304 0.00309 0.00319 0.00152 0.00129 0.00173 0.00150 0.00169 0.00146 0.00008 0.00012 -0.00010 -0.00006 0.00014 0.00009 0.00006 0.00000 -0.00002 -0.00006 0.00006 0.00002 0.00072 0.00072 0.00070 0.00064 0.00064 0.00061 -0.00059 -0.00051 -0.00035 -0.00027 0.00017 0.00003 0.00010 -0.00005 0.00003 -0.00006 -0.00004 -0.00009 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00006 0.00026 -0.00003 -0.00008 0.00011 0.00003 0.00000 -0.00004 0.00016 0.00007 -0.00007 0.00002 -0.00006 -0.00014 0.00010 -0.00019 0.00009 0.00009 -0.00007 -0.00001 -0.00003 0.00004 -0.00001 -0.00009 0.00003 0.00006 -0.00011 0.00011 -0.00003 0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00005 -0.00010 -0.00004 0.00015 -0.00016 0.00002 -0.00023 0.00012 -0.00026 0.00008 0.00099 0.00118 0.00101 0.00103 0.00122 0.00105 0.00022 0.00004 0.00019 0.00001 0.00035 0.00013 0.00001 -0.00021 0.00189 0.00190 0.00204 0.00223 0.00225 0.00238 -0.00003 0.00015 -0.00024 -0.00007 -0.00005 0.00013 -0.00008 -0.00014 0.00011 0.00005 -0.00020 0.00002 -0.00026 -0.00004 -0.00003 0.00003 0.00003 0.00009 0.00104 0.00105 0.00103 0.00097 0.00098 0.00096 0.00048 0.00005 0.00030 -0.00013 0.00008 0.00003 0.00000 -0.00012 0.00001 -0.00001 0.00002 0.00008 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00002 0.00005 0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00001 -0.00001 -0.00009 0.00002 0.00006 0.00002 0.00005 -0.00006 0.00019 0.00009 0.00009 -0.00033 -0.00013 0.00009 0.00010 -0.00004 -0.00006 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00006 -0.00002 -0.00004 -0.00023 -0.00001 0.00004 0.00018 -0.00014 0.00018 -0.00007 -0.00008 -0.00011 0.00009 0.00012 0.00007 -0.00010 0.00022 -0.00013 -0.00018 -0.00017 0.00035 -0.00034 -0.00033 -0.00049 -0.00006 -0.00024 0.00019 0.00154 0.00131 0.00153 0.00129 0.00106 0.00127 0.00015 0.00014 0.00039 0.00039 0.00021 0.00004 -0.00022 -0.00039 0.00483 0.00490 0.00514 0.00526 0.00533 0.00557 0.00149 0.00144 0.00149 0.00143 0.00164 0.00158 0.00000 -0.00002 0.00001 -0.00001 -0.00006 0.00011 -0.00020 -0.00004 -0.00005 -0.00003 0.00010 0.00012 0.00176 0.00177 0.00173 0.00161 0.00162 0.00158 -0.00011 -0.00046 -0.00005 -0.00041 2.67304 1.86872 2.68967 2.88446 2.68277 2.68244 2.87123 2.87756 2.08827 2.09020 2.66726 2.67365 2.67520 2.87133 2.07254 2.07768 2.08953 2.08452 2.09245 2.09104 2.09102 2.08504 2.56428 2.07876 2.07112 2.07456 1.92695 2.13825 2.05558 2.08909 2.09075 2.10499 2.08744 1.95448 1.93026 1.89294 1.90996 1.89464 1.87964 2.03170 2.11815 2.13334 2.06337 2.11615 2.10366 2.12905 2.07521 2.07892 2.09418 2.09697 2.09203 1.94245 1.93678 1.94845 1.88771 1.86657 1.87872 1.94495 1.94461 1.94190 1.86994 1.87923 1.87976 2.18464 2.00904 2.08950 2.12306 2.12173 2.03835 3.11616 -0.02463 3.12910 -0.01354 0.01241 -3.13024 -1.51413 0.62116 2.67869 1.60211 -2.54579 -0.48826 3.12703 -0.01538 0.00961 -3.13280 -0.00342 3.13839 3.13921 -0.00216 0.98847 3.09163 -1.09576 -2.15417 -0.05100 2.04479 2.18305 -0.96084 0.03623 -3.10766 -2.01077 1.12853 -3.13349 0.00511 0.00896 -3.13563 -0.00327 3.13810 3.14025 -0.00156 0.00061 -3.13800 3.14029 0.00167 2.09701 -2.09857 -0.00055 -1.04261 1.04500 -3.14017 3.13093 -0.00030 -0.00827 -3.13950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000015 0.009327 0.002029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.261270e-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 1 2 2 2 3 3 4 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 12 12 5 24 3 4 5 7 9 11 13 14 8 7 8 10 15 16 17 18 19 20 21 22 12 23 25 26 1.4145 0.9889 1.4233 1.5265 1.4197 1.4195 1.5194 1.5227 1.1051 1.1061 1.4115 1.4148 1.4157 1.5194 1.0967 1.0994 1.1057 1.1031 1.1073 1.1065 1.1065 1.1034 1.3569 1.1 1.096 1.0978 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 3 3 4 2 2 7 2 2 2 11 11 13 1 1 2 7 7 8 3 3 6 5 5 6 3 3 3 17 17 18 6 6 6 20 20 21 4 4 12 11 11 25 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 24 4 5 5 7 9 9 11 13 14 13 14 14 2 8 8 8 10 10 6 15 15 6 16 16 17 18 19 18 19 19 20 21 22 21 22 22 12 23 23 25 26 26 110.4067 122.5179 117.7745 119.6926 119.7902 120.6045 119.6052 111.9726 110.591 108.452 109.4515 108.5621 107.69 116.402 121.3633 122.2347 118.2231 121.2463 120.5304 121.9875 118.9018 119.1108 119.9846 120.1487 119.8664 111.3072 110.9698 111.636 108.1476 106.9546 107.6324 111.4417 111.4228 111.2689 107.1344 107.6646 107.6987 125.1764 115.0966 119.7269 121.6525 121.576 116.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 24 24 4 4 5 5 3 3 3 5 5 5 3 3 4 4 2 2 9 9 2 2 2 7 7 7 2 2 13 13 14 14 1 1 2 2 8 8 10 10 7 7 10 10 7 7 7 8 8 8 4 4 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 5 5 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 2 8 7 9 7 9 11 13 14 11 13 14 1 8 1 8 6 15 6 15 17 18 19 17 18 19 12 23 12 23 12 23 6 16 6 16 3 15 3 15 5 16 5 16 20 21 22 20 21 22 25 26 25 178.5623 -1.3918 179.3124 -0.7726 0.7247 -179.3603 -86.8413 35.5148 153.3904 91.7202 -145.9237 -28.0481 179.157 -0.8893 0.5279 -179.5184 -0.2078 179.8142 179.8763 -0.1017 56.3586 176.8569 -63.0766 -123.7262 -3.2279 116.8385 124.994 -55.1342 1.9905 -178.1376 -115.3023 64.5696 -179.5358 0.2941 0.5128 -179.6573 -0.1842 179.7937 179.9349 -0.0872 0.0378 -179.7926 179.9196 0.0892 120.0489 -120.3405 -0.1306 -59.8293 59.7813 -180.0087 179.3954 0.0092 -0.4709 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,10,9,11,4,7,8,6,3,2,5,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s3s6;s5s6;s3;s6;s4;s11;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361029 0.000000 3.640430 1.407116 0.000000 2.760161 1.501762 2.552635 0.000000 1.378330 1.410307 2.406212 2.522744 0.000000 3.680112 2.837672 2.442926 4.338796 2.405923 0.000000 4.140388 2.439471 1.406158 3.834930 2.762878 1.399516 0.000000 2.417628 2.470885 2.823189 3.830650 1.398308 1.403721 2.425267 0.000000 4.879614 2.518603 1.494084 2.974885 3.789603 3.799459 2.503073 4.316922 0.000000 4.920691 4.332031 3.813351 5.833068 3.776624 1.494359 2.515922 2.503301 5.017097 0.000000 3.630242 2.489143 3.234129 1.502471 3.459552 5.100967 4.502338 4.679978 3.331887 6.552167 0.000000 4.881934 3.666093 4.190723 2.499322 4.752399 6.290138 5.523449 5.971871 3.838082 7.732730 1.331642 0.000000 3.623162 2.150498 2.802662 1.110008 3.305069 4.845507 4.145752 4.515949 2.803612 6.315285 2.172184 2.671304 0.000000 2.273721 2.155239 3.447239 1.117631 2.610704 4.812600 4.584853 4.003409 4.049826 6.275824 2.135060 3.057666 1.767456 0.000000 5.226866 3.418052 2.156809 4.706616 3.849482 2.155028 1.086609 3.408519 2.691865 2.722325 5.262792 6.146198 4.879532 5.547386 0.000000 2.680898 3.448628 3.905910 4.688615 2.165901 2.165517 3.410473 1.082750 5.399671 2.714677 5.519387 6.838625 5.420678 4.667108 4.308060 0.000000 5.038495 2.780248 2.155740 2.812731 4.122014 4.497416 3.296188 4.841369 1.102058 5.768907 2.672792 2.955347 2.737243 3.929000 3.551863 5.904421 0.000000 5.774396 3.442359 2.170566 4.055195 4.573615 4.021148 2.624809 4.835432 1.096906 4.991793 4.293447 4.717804 3.887982 5.128622 2.353376 5.898322 1.769717 0.000000 5.160569 2.896628 2.148584 3.063572 4.190453 4.401394 3.175233 4.823423 1.099965 5.624123 3.678902 4.016183 2.498938 4.047607 3.361763 5.885694 1.768177 1.769475 0.000000 5.142060 4.838592 4.456053 6.309183 4.134266 2.151421 3.243893 2.821461 5.692822 1.099614 6.864053 8.080019 6.933448 6.699778 3.485010 2.770513 6.306898 5.675235 6.414612 0.000000 5.135858 4.839881 4.460949 6.310334 4.131848 2.151955 3.249288 2.816371 5.697730 1.099539 7.204832 8.408855 6.730329 6.624676 3.492970 2.760611 6.527155 5.733394 6.148645 1.769973 0.000000 5.820191 4.864528 4.046946 6.349047 4.575878 2.170652 2.642817 3.436049 4.997858 1.097747 7.003001 8.087544 6.719946 6.930843 2.386767 3.787679 5.804422 4.735817 5.615170 1.767148 1.767183 0.000000 3.488929 2.665228 3.396658 2.193336 3.326994 4.871863 4.445411 4.405564 3.749509 6.242075 1.092322 2.122088 3.098523 2.672533 5.229403 5.158046 3.111325 4.588397 4.338242 6.386445 6.968498 6.739642 0.000000 0.987850 3.215910 4.373283 3.747195 1.971696 3.875219 4.622798 2.483158 5.710772 4.894166 4.564033 5.824078 4.589582 3.216352 5.695169 2.319711 5.929400 6.538107 6.022194 4.991916 4.980012 5.893801 4.306057 0.000000 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13225 0.85950 0.94427 0.88923 1.18274 0.98419 1.30952 0.41682 0.20209 0.52437 1.17428 0.81389 0.74682 0.40902 0.89855 0.90817 0.81974 -0.10434 -0.05632 0.21682 1.17438 0.81383 0.75899 0.36757 0.92411 0.90955 0.75949 -0.12783 -0.19086 0.18829 1.17418 0.81416 0.72035 0.71981 0.87117 0.95179 0.88785 0.11376 0.22328 0.13021 1.17441 0.81381 0.77462 0.31599 0.92234 0.81538 0.81422 -0.00546 -0.01589 0.20101 1.17438 0.81400 0.76043 0.34920 0.90496 0.92600 0.76230 -0.14163 -0.29086 0.18454 1.17431 0.81396 0.74597 0.55635 0.91537 0.92522 0.80642 0.24129 0.26868 0.26796 1.17424 0.81404 0.73817 0.55616 0.90334 0.92885 0.83989 0.15228 0.22087 0.28435 1.17414 0.81425 0.72188 0.73989 0.93553 0.89198 0.92637 0.23923 0.18287 0.23436 1.17416 0.81429 0.72427 0.72504 0.88637 0.93854 0.92525 0.15484 0.26547 0.22456 1.17449 0.81408 0.76518 0.42980 0.88480 0.79691 0.89886 0.04385 0.16666 0.05173 1.17439 0.81426 0.75313 0.57662 0.89481 0.81927 0.93101 0.15905 0.24316 0.25379 0.50998 0.28215 0.50132 0.23707 0.52174 0.23384 0.52015 0.24982 0.50801 0.23989 0.51512 0.25421 0.51080 0.26074 0.51113 0.26159 0.51124 0.26152 0.51397 0.25752 0.51735 0.24146 0.48427 0.15879 0.52070 0.26152 0.52108 0.25677 1.5673 0.7448 -0.0129 1.7354 -69.2108 -63.3144 -73.8745 5.6207 -1.1880 -0.4344 -0.4109 5.4855 -5.0746 5.6207 -1.1880 -0.4344 12.0835 30.7761 2.8095 17.5566 -7.3265 -0.8383 -9.5308 -0.3422 4.5629 3.6328 -2172.6705 -699.2269 -185.1749 -41.0719 -7.9412 -61.8480 -17.2325 0.4431 -36.9520 -501.4971 -386.0764 -177.1203 -7.3342 -5.4962 -24.0520 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 0 148.1171 AuxInfo=1/0/N:12,10,9,11,4,7,8,6,3,2,5,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s3s6;s5s6;s3;s6;s4;s11;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408731 0.000000 3.706204 1.423311 0.000000 2.805394 1.526453 2.586835 0.000000 1.414472 1.419655 2.434012 2.548009 0.000000 3.751805 2.876333 2.478806 4.402094 2.448177 0.000000 4.204195 2.459335 1.419493 3.878488 2.790250 1.414831 0.000000 2.463979 2.478971 2.836590 3.863545 1.411476 1.415653 2.429033 0.000000 4.965220 2.556615 1.519381 3.017528 3.839715 3.857405 2.540558 4.355624 0.000000 5.013111 4.395775 3.872565 5.921463 3.844062 1.519446 2.557480 2.549156 5.095169 0.000000 3.473832 2.527453 3.381529 1.522697 3.384695 5.160550 4.622777 4.634057 3.592320 6.634386 0.000000 4.825495 3.647428 4.178350 2.557447 4.678569 6.227313 5.478066 5.873845 3.898761 7.676517 1.356934 0.000000 3.784546 2.176625 2.770009 1.105056 3.399995 4.922629 4.154202 4.605383 2.692493 6.418995 2.158805 2.673518 0.000000 2.373356 2.149952 3.430949 1.106094 2.644426 4.850227 4.582830 4.038419 4.028685 6.339380 2.148104 3.221938 1.785335 0.000000 5.300775 3.446385 2.173157 4.756878 3.886959 2.171257 1.096730 3.423098 2.724171 2.757701 5.429064 6.114521 4.869618 5.544288 0.000000 2.712062 3.468774 3.935956 4.729651 2.181703 2.182422 3.430574 1.099437 5.455050 2.758013 5.440339 6.732581 5.541727 4.722076 4.338131 0.000000 5.156644 2.857239 2.179909 2.931695 4.191201 4.527369 3.297453 4.874723 1.105704 5.804517 3.030768 3.050504 2.652422 4.028293 3.528763 5.953070 0.000000 5.849589 3.470547 2.173692 4.107032 4.607125 4.038075 2.624134 4.844819 1.103091 5.022906 4.605950 4.820222 3.778854 5.108684 2.340323 5.924231 1.788624 0.000000 5.221649 2.907375 2.185240 3.036676 4.231871 4.503294 3.262030 4.882610 1.107301 5.761398 3.864688 4.089460 2.355288 3.916464 3.464928 5.962141 1.778418 1.784070 0.000000 5.234628 4.911058 4.523436 6.404249 4.207442 2.182288 3.291773 2.875979 5.778073 1.106541 6.923755 7.981584 7.028952 6.802519 3.527287 2.819227 6.342679 5.730644 6.548668 0.000000 5.237888 4.908102 4.523853 6.405663 4.207629 2.182031 3.293210 2.875357 5.780311 1.106514 7.279972 8.389836 6.880129 6.677257 3.530656 2.819326 6.580639 5.752536 6.296063 1.780521 0.000000 5.900673 4.904568 4.077852 6.412947 4.625567 2.177704 2.659777 3.466280 5.044175 1.103359 7.102253 8.014934 6.773941 6.960467 2.396720 3.828129 5.795284 4.734234 5.733759 1.784037 1.784404 0.000000 3.139346 2.817740 3.784036 2.224757 3.247045 5.093622 4.808950 4.410361 4.291201 6.492568 1.100023 2.128765 3.116033 2.583944 5.682100 5.066341 3.766371 5.234241 4.729544 6.614770 7.157048 7.061680 0.000000 0.988867 3.247593 4.418837 3.791580 1.988469 3.916885 4.660625 2.509518 5.780380 4.955904 4.400186 5.753244 4.756787 3.321680 5.742898 2.330085 6.027698 6.590820 6.077603 5.056005 5.053133 5.947542 3.935845 0.000000 5.509638 4.534330 5.030710 3.554423 5.441257 6.939375 6.237623 6.578016 4.751220 8.332576 2.145542 1.096000 3.766580 4.143137 6.836592 7.378214 3.794965 5.572834 5.054862 8.523006 9.110209 8.666112 2.477655 6.372416 0.000000 5.448081 3.986539 4.326880 2.825984 5.195730 6.612607 5.697423 6.385814 3.712447 8.069400 2.146283 1.097815 2.484684 3.524936 6.228004 7.317856 2.884441 4.599384 3.661225 8.496571 8.750071 8.314816 3.116229 6.418384 1.868219 0.000000 1.4823647 0.6356228 0.4802868 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= 145 145 145 146 146 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 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= 5050 NPrTT= 25494 LenC2= 4796 LenP2D= 16563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.63D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.814240817693 -501.910125684974 -0.095884867281 -502.077254688258 -0.167129003283 -502.082053590239 -0.004798901982 -502.089056149711 -0.007002559471 -502.089456711755 -0.000400562044 -502.089463572489 -0.000006860735 -502.089466676871 -0.000003104382 -502.089462439339 0.000004237532 -502.089462607155 -0.000000167816 -502.089462714398 -0.000000107243 -502.089462896121 -0.000000181723 -502.089462902055 -0.000000005934 -502.089462902139 -0.000000000084 -502.089462902184 -0.000000000044 -502.089462902187 -0.000000000004 -502.089462902 16 5.000558848032e+02 -2.516764987076e+03 8.404120914801e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.16638775e-01 2.93045498e-01 -5.07081280e-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 26 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012408699 0.024323653 0.003659687 0.006506916 0.003280236 0.002738681 0.001318883 -0.004294928 -0.001802846 -0.004411915 0.008937752 0.015556090 0.001892852 -0.005168519 -0.000602686 0.006953245 -0.000007424 -0.000875950 -0.000975447 0.000161693 -0.000372598 -0.003665822 -0.008429805 -0.000133213 -0.008741521 -0.008802106 -0.001329299 0.011681197 -0.000121133 -0.002132297 0.012320542 0.007196502 0.003494184 -0.019854472 -0.010342210 -0.008402566 -0.002106794 -0.001117025 -0.003820380 0.004375498 -0.004846781 -0.003538065 0.003158352 -0.005247724 -0.001000940 0.005330500 0.009056186 -0.000309947 -0.002313127 -0.000267265 -0.000080553 0.004465644 -0.001842409 -0.000651165 -0.002723044 -0.001824112 0.004570029 0.002001084 0.002799801 -0.003580506 0.003102075 0.002451212 0.002999945 -0.000187216 -0.004059408 -0.000229051 -0.000976849 0.001656524 -0.005326699 -0.000010411 -0.000151398 -0.000034936 -0.004146242 0.000815270 -0.012603464 -0.000585231 -0.004156583 0.013808546 0.024323653 0.006407400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.096804615847 -502.096821053875 -0.000016438029 -502.096821047702 0.000000006173 -502.096821076249 -0.000000028547 -502.096821081918 -0.000000005669 -502.096821082909 -0.000000000991 -502.096821082933 -0.000000000024 -502.096821082933 0.000000000000 -502.096821083 8 4.994447184813e+02 -2.500900715905e+03 8.328191913327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -18.789326 -9.959779 -9.912105 -9.909321 -9.903569 -9.899379 -9.898620 -9.892839 -9.890724 -9.888820 -9.884402 -9.883731 -0.965402 -0.776972 -0.723758 -0.693090 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1.933666 1.866836 2.183348 1.940314 2.032471 1.897408 1.873039 2.529137 1.897096 1.656059 2.245790 1.563177 1.972371 2.033302 1.999798 2.156061 2.019102 2.842686 2.699256 2.705975 3.115560 1.850623 2.499300 2.341180 2.310030 2.355887 2.451790 2.907525 3.051535 3.131970 3.059512 2.927799 2.982098 2.945050 3.007432 2.657837 2.568304 2.703873 2.704717 2.694418 2.736044 2.735982 2.961111 2.674200 2.840783 2.754545 2.641693 2.671930 2.632581 2.771816 2.902771 2.809512 5.110009 57.409928 57.394377 57.414887 57.412564 57.394242 57.395245 57.403408 57.389116 57.393612 57.393181 57.387038 105.845040 4.994447184813D+02 PT980.200S 2018-02-20T20:10:14.000+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 26 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.444964 0.173373 0.422482 -0.606562 0.189571 0.556692 -0.715547 -0.612180 -0.860517 -0.832772 -0.026356 -0.619480 0.207872 0.261614 0.244415 0.230037 0.252101 0.230667 0.228457 0.227276 0.227248 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0.97361 1.31225 0.41484 0.21156 0.53185 1.17434 0.81391 0.74702 0.43746 0.88704 0.90111 0.81133 -0.10646 -0.06173 0.21080 1.17442 0.81388 0.75765 0.39406 0.91131 0.89853 0.75922 -0.11936 -0.18305 0.19175 1.17421 0.81417 0.72065 0.73823 0.85867 0.95420 0.88449 0.10959 0.19727 0.14165 1.17446 0.81385 0.77153 0.34726 0.90917 0.80250 0.81614 -0.00051 -0.02119 0.20686 1.17442 0.81403 0.75871 0.37761 0.89306 0.91656 0.76134 -0.13142 -0.27420 0.18570 1.17436 0.81399 0.74640 0.56654 0.90656 0.91958 0.79946 0.22400 0.25571 0.27083 1.17428 0.81407 0.73812 0.57050 0.89517 0.92195 0.83090 0.13739 0.21051 0.28220 1.17418 0.81428 0.72156 0.74407 0.92874 0.88164 0.92311 0.24695 0.18623 0.23215 1.17419 0.81431 0.72312 0.73288 0.87391 0.93547 0.92134 0.15603 0.26184 0.22509 1.17453 0.81412 0.76492 0.44789 0.83296 0.85858 0.86197 0.09193 0.12454 0.06189 1.17445 0.81431 0.75314 0.58500 0.85427 0.86167 0.89576 0.19761 0.20330 0.25524 0.51321 0.28450 0.50672 0.24582 0.51739 0.24811 0.51355 0.26851 0.50724 0.24123 0.51270 0.25871 0.50842 0.26490 0.50819 0.26422 0.50822 0.26432 0.51145 0.26208 0.51471 0.24828 0.48498 0.16012 0.51281 0.27328 0.51297 0.27737 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 C C C C C C C C C C C H H H H H H H H H H H H H H -0.452073 0.185183 0.401581 -0.593123 0.179940 0.524195 -0.677416 -0.575101 -0.852907 -0.818184 -0.033335 -0.594743 0.202286 0.247459 0.234498 0.217940 0.251528 0.228587 0.226678 0.227595 0.227461 0.226470 0.237013 0.354901 0.213906 0.209662 0.00000 6.92867307e-01 2.32235185e-01 -5.10716763e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7611 0.5903 -0.1298 1.8619 -69.8561 -62.6057 -74.6905 5.5371 -0.9308 -1.4933 -0.8053 6.4450 -5.6397 5.5371 -0.9308 -1.4933 23.4517 27.1099 2.1781 15.2837 -7.2458 -6.4480 -8.9423 0.6478 2.4736 4.3018 -2216.4169 -726.1774 -207.5510 -29.6044 12.4307 -39.3279 -9.8118 2.5746 -21.0305 -497.4320 -386.6466 -186.6693 -6.9084 -4.4971 -21.7164 0 -502.0968211 5.3E-9 3.032E-5 -0.5987523,4.7917279,-4.1929756,4.1167005,-0.6920177,-1.1102632 C01 [X(C11H14O1)] 0.6928673 0.2322352 -0.0510717 @ -0.000041160 0.000076793 0.000003183 -0.000040106 0.000067988 0.000039064 0.000035850 -0.000010818 -0.000012541 0.000034719 -0.000041343 -0.000055827 0.000043854 -0.000135802 0.000005992 -0.000007064 0.000033179 -0.000001437 -0.000030358 -0.000025202 -0.000006289 0.000007963 0.000026908 -0.000011403 0.000003466 -0.000033115 0.000001427 0.000014183 -0.000008413 -0.000007794 0.000033371 0.000024017 0.000043634 -0.000085677 -0.000073537 -0.000015483 -0.000007536 0.000002714 0.000009636 -0.000002506 0.000013028 -0.000011547 0.000002552 0.000002210 0.000004391 -0.000007627 -0.000004271 -0.000003484 0.000015579 0.000006398 -0.000001858 0.000008624 0.000007199 0.000022286 -0.000009510 0.000022181 -0.000003550 -0.000009546 0.000006177 0.000009112 -0.000006249 -0.000002005 0.000010278 -0.000008851 0.000006279 0.000001151 -0.000015830 -0.000013983 -0.000015956 0.000005745 0.000009440 -0.000008037 0.000033561 0.000020737 -0.000000912 0.000032552 0.000023240 0.000005965 148.1171 AuxInfo=1/0/N:12,10,9,11,4,7,8,6,3,2,5,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s3s6;s5s6;s3;s6;s4;s11;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000259654 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,10,9,11,4,7,8,6,3,2,5,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s3s6;s5s6;s3;s6;s4;s11;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30379.inp" -scrdir="/scratch/" chk=000259654-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 000259654 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000161 0.000047 0.107002 0.021939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.305270e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.5399648271 148 344 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 148.1171 AuxInfo=1/0/N:12,10,9,11,4,7,8,6,3,2,5,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s3s6;s5s6;s3;s6;s4;s11;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408730 0.000000 3.706203 1.423311 0.000000 2.805394 1.526453 2.586835 0.000000 1.414472 1.419655 2.434011 2.548009 0.000000 3.751805 2.876333 2.478806 4.402094 2.448176 0.000000 4.204195 2.459335 1.419493 3.878488 2.790250 1.414832 0.000000 2.463979 2.478972 2.836591 3.863545 1.411475 1.415653 2.429033 0.000000 4.965221 2.556616 1.519381 3.017529 3.839715 3.857405 2.540558 4.355625 0.000000 5.013111 4.395775 3.872565 5.921463 3.844062 1.519446 2.557480 2.549156 5.095169 0.000000 3.473832 2.527453 3.381529 1.522697 3.384696 5.160551 4.622777 4.634058 3.592320 6.634387 0.000000 4.825496 3.647428 4.178350 2.557447 4.678570 6.227314 5.478066 5.873846 3.898762 7.676518 1.356934 0.000000 3.784545 2.176625 2.770008 1.105056 3.399995 4.922629 4.154202 4.605383 2.692493 6.418995 2.158805 2.673518 0.000000 2.373356 2.149952 3.430948 1.106093 2.644426 4.850227 4.582829 4.038419 4.028685 6.339380 2.148104 3.221938 1.785335 0.000000 5.300774 3.446385 2.173157 4.756879 3.886958 2.171257 1.096730 3.423098 2.724171 2.757700 5.429065 6.114521 4.869618 5.544289 0.000000 2.712062 3.468775 3.935955 4.729651 2.181703 2.182422 3.430574 1.099437 5.455050 2.758013 5.440340 6.732581 5.541727 4.722076 4.338130 0.000000 5.156644 2.857240 2.179909 2.931696 4.191201 4.527370 3.297453 4.874724 1.105704 5.804517 3.030768 3.050504 2.652423 4.028294 3.528764 5.953070 0.000000 5.849590 3.470548 2.173693 4.107033 4.607125 4.038075 2.624134 4.844820 1.103091 5.022907 4.605950 4.820223 3.778854 5.108684 2.340324 5.924231 1.788624 0.000000 5.221648 2.907376 2.185240 3.036677 4.231871 4.503294 3.262030 4.882611 1.107301 5.761398 3.864688 4.089460 2.355288 3.916464 3.464928 5.962141 1.778418 1.784070 0.000000 5.234628 4.911058 4.523437 6.404250 4.207442 2.182288 3.291774 2.875980 5.778074 1.106541 6.923756 7.981585 7.028952 6.802519 3.527287 2.819227 6.342679 5.730644 6.548668 0.000000 5.237887 4.908102 4.523852 6.405663 4.207628 2.182030 3.293210 2.875357 5.780311 1.106513 7.279972 8.389836 6.880128 6.677256 3.530655 2.819326 6.580639 5.752536 6.296062 1.780522 0.000000 5.900673 4.904569 4.077852 6.412947 4.625567 2.177705 2.659777 3.466281 5.044175 1.103359 7.102253 8.014935 6.773941 6.960467 2.396720 3.828129 5.795284 4.734234 5.733759 1.784038 1.784404 0.000000 3.139346 2.817740 3.784036 2.224757 3.247045 5.093622 4.808950 4.410361 4.291202 6.492568 1.100023 2.128766 3.116033 2.583945 5.682101 5.066341 3.766371 5.234241 4.729544 6.614770 7.157048 7.061681 0.000000 0.988867 3.247593 4.418837 3.791580 1.988469 3.916885 4.660626 2.509519 5.780381 4.955904 4.400186 5.753245 4.756787 3.321680 5.742898 2.330086 6.027698 6.590821 6.077603 5.056006 5.053133 5.947543 3.935845 0.000000 5.509638 4.534330 5.030709 3.554422 5.441256 6.939375 6.237622 6.578016 4.751220 8.332576 2.145541 1.095999 3.766580 4.143137 6.836592 7.378213 3.794965 5.572833 5.054862 8.523006 9.110209 8.666112 2.477655 6.372415 0.000000 5.448081 3.986539 4.326880 2.825983 5.195730 6.612607 5.697423 6.385814 3.712448 8.069401 2.146283 1.097815 2.484684 3.524936 6.228004 7.317856 2.884441 4.599385 3.661225 8.496572 8.750071 8.314816 3.116229 6.418384 1.868218 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:12,10,9,11,4,7,8,6,3,2,5,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:26OC3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s2;s2;s1s2;;s3s6;s5s6;s3;s6;s4;s11;s4;s4;s7;s8;s9;s9;s9;s10;s10;s10;s11;s1;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4823647 0.6356228 0.4802868 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= 5050 NPrTT= 25494 LenC2= 4796 LenP2D= 16563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.63D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.841183902591 -501.927929044203 -0.086745141612 -502.083830497211 -0.155901453008 -502.090090782326 -0.006260285115 -502.096286884845 -0.006196102519 -502.096771934973 -0.000485050128 -502.096779726471 -0.000007791499 -502.096784658954 -0.000004932483 -502.096792171770 -0.000007512816 -502.096792125201 0.000000046570 -502.096792412746 -0.000000287546 -502.096792490682 -0.000000077936 -502.096792504857 -0.000000014175 -502.096792505196 -0.000000000340 -502.096792505227 -0.000000000031 -502.096792505259 -0.000000000032 -502.096792505 16 4.994447642717e+02 -2.500900881463e+03 8.328193598585e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 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= 5.65D-15 1.23D-09 XBig12= 2.75D+02 9.78D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 6.51D+01 1.40D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 2.35D-01 4.78D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 7.10D-05 1.07D-03. 42 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 8.21D-09 8.59D-06. 4 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 4.99D-13 4.97D-08. 2 vectors produced by pass 6 Test12= 5.65D-15 1.23D-09 XBig12= 4.61D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 360 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.006 -9.839 128.459 -3.722 1.027 74.925 274.665 -20.915 254.652 -14.190 -1.020 119.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1010.900S 2018-02-20T20:14:38.000+01:00 -18.78933 -9.95977 -9.91210 -9.90932 -9.90356 -9.89938 -9.89862 -9.89284 -9.89072 -9.88881 -9.88440 -9.88373 -0.96540 -0.77697 -0.72375 -0.69309 -0.67840 -0.63650 -0.61617 -0.58716 -0.54899 -0.51025 -0.48854 -0.46785 -0.43286 -0.42940 -0.39495 -0.38214 -0.36885 -0.36767 -0.35923 -0.35587 -0.34684 -0.34178 -0.33817 -0.32039 -0.31441 -0.29837 -0.29402 -0.28693 -0.26958 -0.21700 -0.20395 -0.18827 -0.03163 -0.02075 -0.00757 0.03296 0.08785 0.09639 0.09863 0.10785 0.11986 0.12876 0.13731 0.14903 0.15110 0.15428 0.15930 0.16519 0.17658 0.18001 0.18602 0.19367 0.19988 0.20847 0.22856 0.23184 0.24710 0.25746 0.26377 0.26705 0.28230 0.29535 0.29857 0.31193 0.31565 0.33221 0.34523 0.35324 0.36249 0.36937 0.38012 0.38561 0.39369 0.39755 0.41161 0.41553 0.42073 0.43682 0.44110 0.46277 0.46692 0.48930 0.49607 0.49874 0.52767 0.54439 0.56909 0.58519 0.60545 0.61311 0.62656 0.65638 0.69195 0.73400 0.75743 0.77599 0.78663 0.81624 0.84573 0.87085 0.89566 0.90284 0.95626 0.98017 1.00372 1.01441 1.04620 1.06455 1.07076 1.09045 1.09677 1.11592 1.14222 1.15539 1.16542 1.19230 1.21225 1.27403 1.27455 1.30083 1.34608 1.40060 1.45100 1.73518 22.30266 22.44717 22.55340 22.59837 22.63101 22.65473 22.66697 22.69666 22.70535 22.71401 22.81696 41.52639 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 C C C C C C C C C C C H H H H H H H H H H H H H H -0.452116 0.185097 0.401658 -0.593144 0.179985 0.524184 -0.677430 -0.574994 -0.852937 -0.818092 -0.033326 -0.594738 0.202286 0.247444 0.234533 0.217885 0.251533 0.228583 0.226681 0.227569 0.227432 0.226450 0.236982 0.354913 0.213894 0.209670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.097203 0.185097 0.401658 -0.143415 0.179985 0.524184 -0.442897 -0.357109 -0.146140 -0.136641 0.203656 -0.171175 0.00000 -7.13516801e-01 1.54727665e-01 5.93547373e-02 1.64005663e+02 -9.83949986e+00 1.28459322e+02 -3.72224466e+00 1.02687248e+00 7.49247510e+01 -15.7737 -11.2398 -0.0006 -0.0001 0.0005 8.0071 13.2204 38.2247 65.0946 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 -12.7497 37.9597 65.0516 102.9248 151.2425 175.8251 202.3121 227.6014 270.0748 284.6251 307.0956 340.6639 380.2478 391.8909 475.3893 500.3335 539.9961 549.5850 563.5602 589.4190 623.0159 726.1609 797.0035 828.7345 868.9563 881.0731 916.4784 931.8748 956.5733 969.2641 1007.1778 1015.7700 1026.5692 1043.3506 1047.1902 1100.1423 1138.9316 1172.1203 1208.6213 1217.1658 1267.3067 1279.6993 1295.0112 1322.7904 1382.5932 1396.7642 1398.2628 1411.4655 1420.5984 1456.2720 1469.5952 1470.8123 1476.7775 1481.1602 1510.5277 1596.4491 1625.2990 1650.5294 2972.1434 2974.4960 2997.5106 3049.5335 3051.4208 3055.6978 3081.2516 3084.1969 3085.1537 3097.0457 3102.4004 3122.8546 3191.0192 3586.0296 1.0380 3.3142 3.7878 2.5416 1.0903 2.7361 2.8782 3.2509 2.6317 3.3109 2.8843 1.1773 3.0840 2.5326 2.7718 3.5496 2.9799 3.9040 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