Gaussian 09 GINC-KIMIK2131 CBGUSER 000024311 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 146.12439999999998 0 1 AuxInfo=1/0/N:9,3,11,10,7,8,12,6,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s4;s2s5;s2;s4s7;s3;s4;s10;s1s11;s3;s3;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14352.inp" -scrdir="/scratch/" chk=000024311.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 5 12 3 6 7 9 13 14 5 8 10 6 15 8 16 17 18 19 20 11 21 12 22 23 1.3465 1.3528 1.4918 1.3971 1.3892 1.5273 1.0972 1.0972 1.4106 1.4053 1.4013 1.3922 1.0893 1.3919 1.0864 1.0878 1.0953 1.0945 1.0952 1.3874 1.0877 1.3801 1.0836 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 6 2 2 2 9 9 13 5 5 8 1 1 4 2 2 5 2 2 8 4 4 7 3 3 3 18 18 19 4 4 11 10 10 12 1 1 11 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 9 13 14 13 14 14 8 10 10 4 6 6 5 15 15 8 16 16 7 17 17 18 19 20 19 20 20 11 21 21 12 22 22 11 23 23 118.2125 119.9558 120.0278 120.0165 112.2267 110.0109 109.9833 109.3881 109.3686 105.6488 120.3285 118.0887 121.5827 121.8479 120.0934 118.0587 121.6207 119.3355 119.0437 119.5752 120.9488 119.4759 120.4004 120.5999 118.9997 111.1947 110.1698 111.1947 108.1194 107.927 108.117 120.2003 120.7215 119.0782 117.533 121.1758 121.2912 124.1176 115.0585 120.8239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D55 12 12 5 5 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 13 13 13 14 14 14 8 8 10 10 5 5 10 10 5 5 8 8 1 1 4 4 2 2 16 16 4 4 21 21 10 10 22 22 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 5 5 12 12 3 3 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 12 4 6 11 23 9 13 14 9 13 14 5 15 5 15 8 16 8 16 18 19 20 18 19 20 18 19 20 1 6 1 6 7 17 7 17 11 21 11 21 2 15 2 15 4 17 4 17 12 22 12 22 1 23 1 23 0.0148 -179.9925 -0.0163 179.9928 -89.9927 32.0447 148.0143 89.9828 -147.9798 -32.0101 179.981 0.0985 0.0055 -179.8771 -179.9922 -0.0943 -0.0167 179.8812 -60.1437 -179.9977 60.1513 177.465 57.611 -62.24 62.1987 -57.6553 -177.5063 179.9852 -0.0076 -0.0048 -179.9976 -0.0035 -179.9684 179.9861 0.0212 -0.0047 179.9957 -179.9945 0.0058 -179.9862 -0.1033 0.0067 179.8895 0.0157 179.9812 -179.8837 0.0818 0.0037 179.9998 -179.9967 -0.0006 0.007 179.9975 -179.989 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4227 LenP2D= 15003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.03D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00383 0.01777 0.02011 0.02046 0.02105 0.02131 0.02137 0.02166 0.02177 0.02191 0.02260 0.02270 0.02301 0.02339 0.02410 0.04359 0.05504 0.05518 0.05567 0.09064 0.11670 0.12917 0.14651 0.15765 0.16000 0.16001 0.16007 0.16026 0.16049 0.16136 0.19553 0.22114 0.22464 0.22625 0.23393 0.23612 0.24731 0.25022 0.29574 0.32409 0.33994 0.34047 0.34214 0.34269 0.34461 0.34878 0.35026 0.35071 0.35274 0.35421 0.35484 0.35728 0.41807 0.42577 0.43739 0.44931 0.45352 0.46363 0.47097 0.49139 0.51559 0.54314 RFO step: Lambda=-3.47872896D-09. 1 2 0.00035579 0.00000008 0.00000008 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.63147 2.54635 2.87573 2.64616 2.71953 2.93422 2.08941 2.09381 2.73962 2.70746 2.70686 2.70435 2.07004 2.63530 2.07332 2.07326 2.08874 2.08871 2.08754 2.63918 2.07222 2.70838 2.06834 2.07326 2.05130 2.12140 2.08908 2.07246 1.96202 1.91521 1.91439 1.90568 1.89953 1.86437 2.07241 2.05606 2.15471 2.13527 2.06541 2.08250 2.11799 2.11772 2.04747 2.11892 2.07338 2.09085 2.10208 2.07881 2.10228 1.93949 1.93386 1.93355 1.88559 1.87967 1.88969 2.08371 2.08690 2.11257 2.07434 2.12035 2.08849 2.16568 2.02498 2.09252 -0.00001 -3.13884 0.00059 -3.14102 -1.81170 0.31260 2.35560 1.30586 -2.85303 -0.81003 3.11482 -0.02882 -0.00296 3.13658 -3.11756 0.03232 0.00068 -3.13263 -1.02647 -3.12301 1.06241 3.12700 1.03046 -1.06730 1.09790 -0.99864 -3.09641 -3.13876 0.00005 -0.00093 3.13788 -0.00228 3.13456 -3.13988 -0.00304 0.00131 -3.14072 3.13895 -0.00309 3.14152 0.00190 0.00260 -3.13702 0.00195 -3.13482 3.13518 -0.00160 -0.00080 3.14103 3.14124 -0.00011 -0.00018 3.14142 3.14118 -0.00040 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00007 0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00003 0.00000 -0.00006 0.00070 0.00063 0.00065 0.00074 0.00067 0.00069 0.00007 0.00001 0.00003 -0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00016 -0.00015 -0.00015 -0.00011 -0.00009 -0.00010 -0.00012 -0.00011 -0.00011 -0.00005 0.00004 -0.00007 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00003 0.00004 0.00001 0.00002 0.00003 0.00008 -0.00006 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00007 -0.00011 -0.00007 -0.00002 -0.00006 -0.00003 0.00002 -0.00003 0.00006 0.00008 0.00002 0.00004 -0.00006 -0.00007 -0.00003 -0.00004 -0.00014 -0.00013 -0.00011 -0.00018 -0.00017 -0.00016 -0.00014 -0.00013 -0.00012 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00007 0.00008 0.00003 0.00004 -0.00010 0.00008 -0.00011 0.00007 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00004 0.00006 -0.00017 0.00063 0.00061 0.00059 0.00071 0.00069 0.00066 0.00013 0.00009 0.00005 0.00002 -0.00008 -0.00011 -0.00001 -0.00004 -0.00029 -0.00027 -0.00026 -0.00029 -0.00027 -0.00025 -0.00026 -0.00024 -0.00023 -0.00007 0.00003 -0.00010 0.00000 0.00002 0.00000 0.00004 0.00003 0.00002 0.00007 -0.00001 0.00004 0.00004 0.00007 -0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00009 0.00010 0.00004 0.00005 -0.00014 0.00010 -0.00015 0.00009 2.63145 2.54635 2.87573 2.64614 2.71955 2.93420 2.08941 2.09381 2.73959 2.70747 2.70685 2.70437 2.07004 2.63530 2.07332 2.07326 2.08873 2.08871 2.08754 2.63919 2.07222 2.70838 2.06834 2.07325 2.05130 2.12140 2.08910 2.07244 1.96209 1.91520 1.91438 1.90564 1.89954 1.86436 2.07240 2.05607 2.15472 2.13528 2.06539 2.08251 2.11800 2.11779 2.04739 2.11893 2.07337 2.09085 2.10209 2.07881 2.10227 1.93952 1.93384 1.93357 1.88557 1.87968 1.88968 2.08370 2.08692 2.11256 2.07434 2.12037 2.08848 2.16568 2.02499 2.09252 0.00005 -3.13889 0.00065 -3.14119 -1.81107 0.31321 2.35619 1.30657 -2.85234 -0.80936 3.11495 -0.02873 -0.00291 3.13660 -3.11764 0.03221 0.00067 -3.13267 -1.02677 -3.12329 1.06215 3.12671 1.03019 -1.06756 1.09763 -0.99889 -3.09664 -3.13883 0.00008 -0.00103 3.13788 -0.00226 3.13456 -3.13984 -0.00301 0.00133 -3.14066 3.13894 -0.00305 3.14156 0.00197 0.00254 -3.13705 0.00193 -3.13484 3.13518 -0.00158 -0.00071 3.14113 3.14129 -0.00006 -0.00033 3.14152 3.14102 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001230 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.643096e-09 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 1 1 2 2 2 3 3 3 4 4 4 5 6 7 7 8 9 9 9 10 10 11 11 12 5 12 3 6 7 9 13 14 5 8 10 6 15 8 16 17 18 19 20 11 21 12 22 23 1.3925 1.3475 1.5218 1.4003 1.4391 1.5527 1.1057 1.108 1.4497 1.4327 1.4324 1.4311 1.0954 1.3945 1.0972 1.0971 1.1053 1.1053 1.1047 1.3966 1.0966 1.4332 1.0945 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 6 2 2 2 9 9 13 5 5 8 1 1 4 2 2 5 2 2 8 4 4 7 3 3 3 18 18 19 4 4 11 10 10 12 1 1 11 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 6 7 7 9 13 14 13 14 14 8 10 10 4 6 6 5 15 15 8 16 16 7 17 17 18 19 20 19 20 20 11 21 21 12 22 22 11 23 23 117.5311 121.5475 119.6954 118.7431 112.4157 109.7334 109.6865 109.1874 108.8351 106.8203 118.7404 117.8033 123.4559 122.3422 118.3393 119.3183 121.3521 121.3364 117.3115 121.4053 118.7959 119.797 120.4404 119.1071 120.4519 111.1247 110.8021 110.7844 108.0365 107.6973 108.2711 119.3879 119.5708 121.0413 118.8511 121.4873 119.6616 124.0843 116.023 119.8927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 12 12 5 5 6 6 6 7 7 7 3 3 7 7 3 3 6 6 2 2 2 13 13 13 14 14 14 8 8 10 10 5 5 10 10 5 5 8 8 1 1 4 4 2 2 16 16 4 4 21 21 10 10 22 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 5 5 12 12 3 3 3 3 3 3 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 12 12 12 4 6 11 23 9 13 14 9 13 14 5 15 5 15 8 16 8 16 18 19 20 18 19 20 18 19 20 1 6 1 6 7 17 7 17 11 21 11 21 2 15 2 15 4 17 4 17 12 22 12 22 1 23 1 -0.0003 -179.8425 0.0335 -179.9671 -103.8027 17.9106 134.9659 74.8203 -163.4665 -46.4111 178.4662 -1.6514 -0.1695 179.7129 -178.6228 1.852 0.0387 -179.4864 -58.8126 -178.9355 60.8715 179.1639 59.041 -61.1521 62.9048 -57.2181 -177.4111 -179.8377 0.003 -0.0536 179.7871 -0.1307 179.5971 -179.9018 -0.1741 0.0753 -179.9502 179.8485 -0.177 179.9959 0.1089 0.1488 -179.7382 0.112 -179.6121 179.6324 -0.0916 -0.0459 179.9677 179.98 -0.0064 -0.0106 179.9901 179.9761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 146.12439999999998 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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 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 1 N 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 1.15971 0.83032 0.88698 0.73845 0.94946 1.16010 0.83234 -0.09612 0.27630 0.27790 1.17437 0.81393 0.76198 0.35227 0.92603 0.92777 0.75042 -0.18149 -0.28349 0.19810 1.17420 0.81419 0.72364 0.66870 0.87920 0.93651 0.88912 0.11120 0.22174 0.12539 1.17425 0.81381 0.76074 0.36280 0.93827 0.93467 0.78806 -0.11301 -0.25679 0.19635 1.17427 0.81374 0.76927 0.31984 0.93696 0.90970 0.79278 -0.01424 0.09894 0.20889 1.17433 0.81390 0.75191 0.55231 0.92495 0.94789 0.76848 0.13493 0.21489 0.23112 1.17434 0.81397 0.75113 0.55247 0.93874 0.93543 0.76598 0.17599 0.10310 0.24564 1.17435 0.81397 0.75227 0.54881 0.93031 0.93896 0.76208 0.09254 0.15530 0.24456 1.17423 0.81436 0.72884 0.66695 0.91567 0.92763 0.87594 0.20627 0.23432 0.13859 1.17437 0.81398 0.75858 0.52068 0.93438 0.95252 0.73860 0.02327 0.18314 0.22978 1.17432 0.81411 0.75521 0.48851 0.95072 0.92845 0.77243 0.13249 -0.06983 0.24323 1.17438 0.81412 0.76987 0.48109 0.89675 0.95719 0.75201 0.15393 0.17195 0.21887 0.51764 0.26302 0.51799 0.27147 0.51566 0.21679 0.52047 0.23378 0.51973 0.24501 0.51474 0.26303 0.51564 0.26257 0.51419 0.25562 0.52005 0.23286 0.51834 0.24406 0.52222 0.23005 0.4489 2.3798 0.2296 2.4326 -57.6292 -69.0319 -74.4095 -3.0041 -1.7694 0.3976 9.3944 -2.0084 -7.3860 -3.0041 -1.7694 0.3976 -43.1028 22.3237 -3.9956 -3.9962 1.5442 -0.4926 -4.3283 -1.7850 0.3136 0.1604 -2144.5333 -567.7494 -155.0319 28.1203 -37.7003 -1.1622 3.5236 -8.0171 0.4423 -455.6006 -439.1816 -130.4209 3.6314 -9.5094 4.9213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.12439999999998 AuxInfo=1/0/N:9,3,11,10,7,8,12,6,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s4;s2s5;s2;s4s7;s3;s4;s10;s1s11;s3;s3;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717464 0.000000 4.974350 1.521772 0.000000 2.490151 2.870339 4.391506 0.000000 1.392515 2.468614 3.872216 1.449742 0.000000 2.424670 1.400286 2.550766 2.486271 1.431081 0.000000 4.229014 1.439113 2.560595 2.453977 2.837196 2.443353 0.000000 3.772713 2.471305 3.851558 1.432728 2.480316 2.839416 1.394542 0.000000 5.820070 2.555151 1.552723 5.163890 4.742551 3.521976 3.267132 4.526769 0.000000 2.864266 4.301543 5.823005 1.432411 2.467953 3.777422 3.784994 2.523352 6.552027 0.000000 2.456486 5.098612 6.587869 2.442469 2.794732 4.225805 4.895109 3.777956 7.351801 1.396596 0.000000 1.347471 4.810812 6.178036 2.791093 2.342949 3.644944 5.022761 4.221255 6.985611 2.436448 1.433212 0.000000 4.945420 2.162063 1.105668 4.896942 4.078562 2.654928 3.455744 4.621783 2.182185 6.294689 6.867640 6.241078 0.000000 5.728974 2.163208 1.107999 4.875390 4.557814 3.343136 2.766611 4.117702 2.179327 6.288874 7.165716 6.874381 1.777405 0.000000 2.606943 2.180867 2.789838 3.463264 2.164826 1.095417 3.451804 3.934421 3.719285 4.631111 4.825847 3.948935 2.450494 3.671295 0.000000 5.325857 2.189956 2.745479 3.448185 3.934265 3.430363 1.097154 2.160816 3.218664 4.679463 5.881520 6.099878 3.787210 2.610591 4.354795 0.000000 4.668868 3.466862 4.727831 2.187612 3.473595 3.936518 2.167778 1.097122 5.284917 2.766228 4.151447 4.890436 5.584622 4.844921 5.031507 2.495796 0.000000 6.174816 2.819167 2.206747 5.091830 4.977001 3.961378 3.017149 4.226861 1.105314 6.423275 7.374142 7.215800 3.108587 2.551142 4.406448 2.707060 4.798255 0.000000 6.780986 3.511647 2.202642 6.229696 5.753545 4.455634 4.245721 5.560919 1.105297 7.631408 8.416517 7.992792 2.525433 2.509510 4.494339 4.052687 6.285536 1.788835 0.000000 5.471094 2.829648 2.201952 5.133737 4.559383 3.412473 3.676539 4.740488 1.104678 6.451734 7.106311 6.633408 2.538456 3.103457 3.461010 3.868962 5.566381 1.784483 1.790976 0.000000 3.960838 4.963220 6.461458 2.191938 3.467213 4.671209 4.159441 2.773967 7.122570 1.096573 2.175402 3.443707 7.054385 6.816097 5.603180 4.874093 2.564207 6.840444 8.201470 7.101957 0.000000 3.424291 6.179295 7.675447 3.448756 3.887830 5.318699 5.895304 4.693073 8.416708 2.178360 1.094517 2.191954 7.960938 8.234258 5.889280 6.838079 4.894765 8.398741 9.489264 8.153145 2.533734 0.000000 2.077628 5.760172 7.051323 3.888118 3.323361 4.500920 6.082419 5.317660 7.849610 3.430921 2.196605 1.097121 6.995682 7.785934 4.599869 7.167722 5.977338 8.153944 8.821886 7.419832 4.355694 2.521643 0.000000 2.4051203 0.5737441 0.4836470 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4221 LenP2D= 14891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.59D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.667350793891 -479.738946304276 -0.071595510385 -479.846290761278 -0.107344457002 -479.847212564827 -0.000921803549 -479.859022406467 -0.011809841640 -479.859439069739 -0.000416663272 -479.859506812852 -0.000067743114 -479.859514402045 -0.000007589193 -479.859400910229 0.000113491817 -479.859400952529 -0.000000042300 -479.859401034001 -0.000000081473 -479.859401073301 -0.000000039299 -479.859401077676 -0.000000004375 -479.859401078111 -0.000000000436 -479.859401078174 -0.000000000063 -479.859401078172 0.000000000002 -479.859401078 16 4.782569868020e+02 -2.386825136609e+03 7.925809394726e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.76621898e-01 9.36289341e-01 9.03221935e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.026652920 -0.029339976 0.000342837 0.003388254 -0.028581363 -0.006425627 0.007493785 -0.003060736 -0.006830846 -0.005090616 0.021779120 0.001994606 0.005167335 0.002770105 0.000591211 0.027329085 -0.010025976 -0.002733583 -0.015117216 0.028073772 0.004588575 0.015886304 0.013506476 0.000137345 0.004666209 -0.001301432 0.003541831 -0.019248963 0.012565742 0.002558036 -0.009138579 0.028294179 0.003000819 0.014380314 -0.038810745 -0.004377403 0.000216850 -0.005699941 -0.002370939 0.003622595 0.005310303 -0.002347571 -0.001254124 -0.004565092 -0.000872274 0.005836111 0.003543406 -0.000762055 -0.004247704 0.005363020 0.000618950 -0.000002584 0.004933935 0.004242423 0.007182784 -0.002027663 0.000590773 -0.003026823 -0.004230111 0.003273990 0.001170851 0.006670334 0.000378971 -0.006926403 0.000851114 0.000751736 -0.005634545 -0.006018470 0.000108196 0.038810745 0.011495301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -479.871945646310 -479.871967065159 -0.000021418849 -479.871967072798 -0.000000007639 -479.871967107472 -0.000000034674 -479.871967116885 -0.000000009413 -479.871967118120 -0.000000001236 -479.871967118172 -0.000000000052 -479.871967118187 -0.000000000015 -479.871967118196 -0.000000000009 -479.871967118 9 4.773615033877e+02 -2.362809093830e+03 7.811251714853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 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= 10153 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 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 -13.995585 -9.940595 -9.936206 -9.923949 -9.923690 -9.919572 -9.915872 -9.913830 -9.911399 -9.902624 -9.902209 -9.888370 -0.862429 -0.777614 -0.737711 -0.708179 -0.676804 -0.658182 -0.588136 -0.575732 -0.546083 -0.538658 -0.467555 -0.462586 -0.452268 -0.406554 -0.401055 -0.392522 -0.381355 -0.367795 -0.366124 -0.357368 -0.344478 -0.327885 -0.318548 -0.298850 -0.295291 -0.294512 -0.272945 -0.226128 -0.207858 -0.200433 -0.083206 -0.049234 -0.020382 0.036634 0.092214 0.101232 0.105406 0.111369 0.120665 0.124465 0.133481 0.141151 0.147407 0.159189 0.165439 0.173633 0.180498 0.189519 0.199574 0.212465 0.221540 0.232048 0.236796 0.255725 0.258243 0.263920 0.275676 0.278177 0.295687 0.306410 0.318866 0.332039 0.334600 0.338275 0.352626 0.354296 0.357976 0.366214 0.377859 0.389074 0.392647 0.398518 0.411571 0.420387 0.426198 0.435433 0.449135 0.456843 0.477607 0.499306 0.507447 0.529380 0.538102 0.552155 0.573306 0.618812 0.622807 0.640832 0.655135 0.671713 0.700438 0.742932 0.744334 0.768512 0.800368 0.867487 0.882806 0.919932 0.942535 0.951835 0.964714 0.981405 1.004712 1.019862 1.068993 1.085388 1.097704 1.111778 1.119180 1.139274 1.152917 1.179532 1.227491 1.311976 1.355455 1.402495 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1.759811 2.640858 2.589245 1.899462 2.643307 3.375448 2.181781 2.030875 2.641145 2.304706 1.797581 2.272199 2.291192 2.828878 2.874817 2.864198 2.955185 2.752302 2.897943 2.976079 2.925110 3.005357 2.751057 2.647983 2.622834 2.697115 2.633421 2.742304 2.801217 2.618274 2.635991 2.730682 2.751132 2.994060 2.932243 3.826900 57.410900 57.408545 57.412945 57.404215 57.403791 57.401516 57.394804 57.386547 57.391416 57.399107 57.381191 80.068715 4.773615033877D+02 PT917.500S 2017-04-28T14:56:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C C C C C C C C C C H H H H H H H H H H H -0.015442 0.560107 -0.543887 0.400853 -0.010160 -0.514709 -0.456804 -0.413153 -0.682792 -0.329297 -0.189631 -0.390164 0.219341 0.210544 0.267551 0.245750 0.235266 0.222228 0.221795 0.230190 0.247090 0.237599 0.247724 0.00000 -9.91957 -9.91587 -9.91383 -9.91140 -9.90262 -9.90221 -9.88837 -0.86243 -0.77761 -0.73771 -0.70818 -0.67680 -0.65818 -0.58814 -0.57573 -0.54608 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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 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 1 N 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 1.15980 0.83026 0.89089 0.76005 0.94239 1.13691 0.83109 -0.08197 0.27665 0.28471 1.17444 0.81399 0.75949 0.39679 0.91423 0.90689 0.74640 -0.16580 -0.26863 0.19535 1.17426 0.81422 0.72204 0.68288 0.86327 0.93058 0.88034 0.10790 0.22658 0.12833 1.17434 0.81389 0.75677 0.41999 0.92252 0.91169 0.77858 -0.11378 -0.27247 0.19911 1.17439 0.81382 0.76351 0.41081 0.91098 0.88531 0.77993 0.00024 0.07941 0.21510 1.17438 0.81394 0.75206 0.57059 0.90989 0.94219 0.76364 0.15001 0.20528 0.23931 1.17439 0.81402 0.75106 0.56534 0.93285 0.91644 0.76101 0.15108 0.08799 0.24570 1.17438 0.81401 0.75127 0.56045 0.92059 0.92928 0.76469 0.08609 0.15428 0.24897 1.17427 0.81438 0.72693 0.68030 0.90492 0.92352 0.86825 0.20223 0.23602 0.14474 1.17441 0.81403 0.75824 0.52905 0.91977 0.94298 0.74048 0.02449 0.17706 0.23586 1.17439 0.81416 0.75513 0.51299 0.94141 0.90757 0.76493 0.12873 -0.05970 0.24636 1.17444 0.81416 0.77042 0.50033 0.89479 0.93420 0.74784 0.13965 0.17282 0.22277 0.51426 0.26880 0.51232 0.27886 0.51212 0.22216 0.51587 0.25083 0.51505 0.25403 0.51148 0.26800 0.51112 0.26985 0.51012 0.26234 0.51507 0.24165 0.51380 0.25798 0.51654 0.24475 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 N C C C C C C C C C C C H H H H H H H H H H H -0.030766 0.526839 -0.530414 0.409345 -0.033494 -0.521279 -0.399873 -0.404016 -0.675569 -0.316372 -0.185982 -0.371431 0.216937 0.208823 0.265720 0.233309 0.230916 0.220517 0.219031 0.227540 0.243284 0.228225 0.238710 0.00000 2.08928112e-01 9.01580124e-01 1.47135053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5310 2.2916 0.3740 2.3819 -57.3183 -68.9208 -75.0737 -3.1074 -1.8918 0.6816 9.7860 -1.8165 -7.9695 -3.1074 -1.8918 0.6816 -40.4458 23.7297 -2.4195 -3.1653 1.3192 0.2187 -2.6879 -0.9762 2.2999 -0.3052 -2235.3089 -572.3734 -162.4333 27.8344 -43.8206 -6.5589 -12.7979 -17.0150 -23.1790 -475.2007 -461.3616 -132.3864 -1.2233 -13.3073 3.0711 0 -479.8719671 3.517E-9 6.651E-6 7.2756377,-1.3505447,-5.925093,-2.3102642,-1.4064911,0.5067192 C01 [X(C11H11N1)] 0.2089281 0.9015801 0.1471351 @ 0.000009047 0.000003570 0.000005044 -0.000002559 -0.000014967 0.000002510 -0.000000223 0.000005083 0.000010786 -0.000008714 -0.000016801 -0.000001305 -0.000016922 0.000006782 -0.000010459 0.000023009 0.000004153 0.000005007 -0.000007922 0.000008904 -0.000006308 0.000004235 0.000002493 -0.000004072 -0.000006147 0.000000640 -0.000007406 0.000008154 0.000003073 -0.000000937 -0.000002503 -0.000003392 -0.000003346 0.000000028 -0.000002950 0.000019299 0.000002922 0.000001092 0.000003983 0.000000200 -0.000000173 -0.000002596 -0.000006567 -0.000003507 0.000007017 -0.000001993 -0.000000026 -0.000003937 -0.000000135 0.000000151 -0.000007247 0.000003542 0.000002552 -0.000002559 0.000001946 0.000003065 0.000001911 0.000001819 0.000006107 0.000004467 -0.000002293 -0.000001994 -0.000005674 -0.000000138 -0.000002633 -0.000003619 0.000001214 -0.000001221 -0.000000560 146.12439999999998 AuxInfo=1/0/N:9,3,11,10,7,8,12,6,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s4;s2s5;s2;s4s7;s3;s4;s10;s1s11;s3;s3;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000024311 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.12439999999998 0 1 AuxInfo=1/0/N:9,3,11,10,7,8,12,6,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s4;s2s5;s2;s4s7;s3;s4;s10;s1s11;s3;s3;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15407.inp" -scrdir="/scratch/" chk=000024311-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000082 0.000028 0.023103 0.008386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.523944e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.4504555116 142 332 142 42 42 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 23 23 23 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 0 146.12439999999998 AuxInfo=1/0/N:9,3,11,10,7,8,12,6,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s4;s2s5;s2;s4s7;s3;s4;s10;s1s11;s3;s3;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.717464 0.000000 4.974351 1.521772 0.000000 2.490151 2.870339 4.391507 0.000000 1.392516 2.468614 3.872217 1.449742 0.000000 2.424670 1.400286 2.550767 2.486271 1.431081 0.000000 4.229014 1.439113 2.560595 2.453977 2.837195 2.443352 0.000000 3.772713 2.471305 3.851558 1.432729 2.480315 2.839415 1.394542 0.000000 5.820070 2.555151 1.552723 5.163891 4.742551 3.521976 3.267132 4.526770 0.000000 2.864266 4.301544 5.823006 1.432411 2.467953 3.777422 3.784994 2.523353 6.552027 0.000000 2.456487 5.098613 6.587869 2.442469 2.794732 4.225805 4.895109 3.777956 7.351802 1.396596 0.000000 1.347470 4.810812 6.178036 2.791092 2.342949 3.644944 5.022760 4.221254 6.985611 2.436448 1.433212 0.000000 4.945420 2.162063 1.105668 4.896942 4.078562 2.654927 3.455743 4.621783 2.182185 6.294690 6.867640 6.241077 0.000000 5.728975 2.163209 1.107999 4.875391 4.557815 3.343136 2.766611 4.117702 2.179328 6.288875 7.165717 6.874381 1.777405 0.000000 2.606943 2.180867 2.789839 3.463263 2.164826 1.095417 3.451803 3.934420 3.719285 4.631111 4.825847 3.948934 2.450493 3.671295 0.000000 5.325858 2.189956 2.745479 3.448185 3.934265 3.430363 1.097154 2.160816 3.218665 4.679463 5.881520 6.099878 3.787210 2.610592 4.354795 0.000000 4.668868 3.466863 4.727832 2.187613 3.473595 3.936518 2.167778 1.097123 5.284918 2.766228 4.151447 4.890436 5.584623 4.844922 5.031507 2.495796 0.000000 6.174816 2.819166 2.206747 5.091830 4.977000 3.961377 3.017149 4.226862 1.105314 6.423276 7.374143 7.215799 3.108586 2.551142 4.406447 2.707061 4.798255 0.000000 6.780986 3.511647 2.202642 6.229696 5.753545 4.455634 4.245721 5.560920 1.105297 7.631408 8.416518 7.992792 2.525433 2.509510 4.494339 4.052688 6.285537 1.788834 0.000000 5.471094 2.829647 2.201952 5.133737 4.559383 3.412472 3.676538 4.740488 1.104679 6.451734 7.106311 6.633408 2.538456 3.103458 3.461009 3.868963 5.566381 1.784482 1.790977 0.000000 3.960839 4.963220 6.461458 2.191938 3.467212 4.671208 4.159440 2.773966 7.122570 1.096573 2.175402 3.443707 7.054384 6.816097 5.603180 4.874093 2.564206 6.840444 8.201470 7.101956 0.000000 3.424291 6.179295 7.675447 3.448755 3.887830 5.318699 5.895304 4.693072 8.416708 2.178359 1.094517 2.191955 7.960937 8.234259 5.889281 6.838078 4.894764 8.398741 9.489264 8.153144 2.533734 0.000000 2.077628 5.760172 7.051324 3.888117 3.323361 4.500920 6.082418 5.317659 7.849610 3.430920 2.196605 1.097121 6.995682 7.785934 4.599869 7.167722 5.977338 8.153944 8.821886 7.419832 4.355694 2.521643 0.000000 C11H11N 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 0 146.12439999999998 AuxInfo=1/0/N:9,3,11,10,7,8,12,6,2,4,5,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:23N2C3CC3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;s2;;s1s4;s2s5;s2;s4s7;s3;s4;s10;s1s11;s3;s3;s6;s7;s8;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4051207 0.5737441 0.4836470 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= 4465 NPrTT= 22863 LenC2= 4221 LenP2D= 14891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.59D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -479.698649280656 -479.761920544552 -0.063271263896 -479.859774996558 -0.097854452006 -479.861631706044 -0.001856709486 -479.871561669006 -0.009929962962 -479.871935823780 -0.000374154774 -479.871947688102 -0.000011864323 -479.871958155253 -0.000010467150 -479.871985391816 -0.000027236563 -479.871985489379 -0.000000097563 -479.871985498223 -0.000000008844 -479.871985529543 -0.000000031320 -479.871985534172 -0.000000004629 -479.871985534411 -0.000000000239 -479.871985534444 -0.000000000033 -479.871985534435 0.000000000009 -479.871985534 16 4.773613535508e+02 -2.362808770026e+03 7.811249754291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 4160749568 MDV= 4109121476 LenX= 4109121476 LenY= 4109100871 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.83D-15 1.39D-09 XBig12= 4.87D+02 1.55D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.83D-15 1.39D-09 XBig12= 9.33D+01 2.08D+00. 69 vectors produced by pass 2 Test12= 5.83D-15 1.39D-09 XBig12= 4.75D-01 7.19D-02. 69 vectors produced by pass 3 Test12= 5.83D-15 1.39D-09 XBig12= 1.15D-04 1.17D-03. 44 vectors produced by pass 4 Test12= 5.83D-15 1.39D-09 XBig12= 1.78D-08 1.21D-05. 7 vectors produced by pass 5 Test12= 5.83D-15 1.39D-09 XBig12= 1.52D-12 9.21D-08. 2 vectors produced by pass 6 Test12= 5.83D-15 1.39D-09 XBig12= 7.39D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.469 6.584 122.188 -8.377 1.590 61.507 379.608 24.110 273.559 -27.476 5.204 93.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584.600S 2017-04-28T14:57:51.000+02:00 -13.99559 -9.94060 -9.93621 -9.92395 -9.92369 -9.91958 -9.91587 -9.91384 -9.91141 -9.90263 -9.90222 -9.88837 -0.86243 -0.77762 -0.73771 -0.70818 -0.67681 -0.65818 -0.58814 -0.57573 -0.54609 -0.53866 -0.46756 -0.46259 -0.45227 -0.40656 -0.40106 -0.39252 -0.38136 -0.36780 -0.36613 -0.35737 -0.34448 -0.32789 -0.31855 -0.29885 -0.29529 -0.29451 -0.27294 -0.22613 -0.20786 -0.20044 -0.08321 -0.04923 -0.02040 0.03663 0.09220 0.10121 0.10541 0.11136 0.12065 0.12446 0.13348 0.14115 0.14740 0.15918 0.16544 0.17363 0.18049 0.18951 0.19957 0.21246 0.22152 0.23205 0.23678 0.25571 0.25821 0.26390 0.27566 0.27816 0.29567 0.30638 0.31886 0.33200 0.33458 0.33829 0.35262 0.35428 0.35795 0.36621 0.37786 0.38905 0.39261 0.39846 0.41155 0.42037 0.42619 0.43543 0.44914 0.45683 0.47758 0.49931 0.50742 0.52938 0.53811 0.55215 0.57331 0.61883 0.62283 0.64082 0.65514 0.67171 0.70048 0.74291 0.74434 0.76854 0.80035 0.86747 0.88281 0.91993 0.94253 0.95182 0.96471 0.98137 1.00470 1.01986 1.06897 1.08538 1.09769 1.11178 1.11915 1.13927 1.15295 1.17954 1.22749 1.31196 1.35544 1.40247 1.43775 1.48667 22.28938 22.45621 22.52623 22.56059 22.58896 22.59992 22.64954 22.66245 22.72400 22.73362 22.78200 31.54751 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 N C C C C C C C C C C C H H H H H H H H H H H -0.030716 0.526798 -0.530356 0.409419 -0.033612 -0.521357 -0.399870 -0.404045 -0.675580 -0.316399 -0.185909 -0.371463 0.216930 0.208804 0.265767 0.233324 0.230948 0.220527 0.219032 0.227540 0.243303 0.228202 0.238711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N C C C C C C C C C C C -0.030716 0.526798 -0.104622 0.409419 -0.033612 -0.255589 -0.166546 -0.173097 -0.008481 -0.073096 0.042293 -0.132752 0.00000 1.98018375e-01 9.13966274e-01 6.00593833e-02 1.95468880e+02 6.58411365e+00 1.22188368e+02 -8.37682332e+00 1.58966478e+00 6.15072993e+01 -8.6611 -0.0007 -0.0002 0.0004 6.8945 9.7585 43.2907 87.4658 182.1240 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 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 43.2805 87.4635 182.1220 188.8662 202.1514 284.8266 330.8797 397.5565 409.6163 463.7431 481.2373 522.6256 551.7623 605.2522 670.6081 699.6798 753.6263 777.9584 788.5984 802.4336 852.2795 883.5781 917.1881 929.4530 941.3813 970.0997 978.4127 986.2922 1028.6080 1056.9063 1068.6719 1110.8059 1158.8188 1164.0212 1232.7626 1237.5436 1243.3413 1271.2058 1310.7778 1346.5617 1363.6587 1389.8317 1403.6333 1436.0869 1444.5965 1472.5008 1474.2630 1488.6936 1504.0394 1550.8890 1592.1789 1632.5994 2980.5314 2984.0880 3040.9887 3078.7102 3085.4695 3113.1295 3119.1777 3127.3621 3137.8860 3147.9887 3164.0693 2.5813 3.7143 3.7363 3.3839 1.3076 1.9713 4.1736 3.7451 3.3579 3.7373 2.9727 6.5138 3.3036 7.2643 3.7253 3.7034 4.7200 1.3773 1.2244 2.3260 1.6124 3.7967 1.4881 4.4781 1.4410 1.3460 2.1329 1.3895 2.4803 1.9381 1.5740 1.7930 1.2205 1.4502 2.3003 1.5580 1.4671 1.6213 1.5233 3.5003 1.9206 1.1974 2.6372 3.9161 2.7348 1.0636 1.0541 1.0946 3.4307 7.2545 5.9073 6.9281 1.0359 1.0606 1.0998 1.1000 1.1012 1.0863 1.0885 1.0910 1.0971 1.0926 1.0989 0.0028 0.0167 0.0730 0.0711 0.0315 0.0942 0.2692 0.3487 0.3319 0.4736 0.4056 1.0483 0.5926 1.5679 0.9871 1.0682 1.5794 0.4911 0.4486 0.8824 0.6901 1.7464 0.7376 2.2793 0.7524 0.7463 1.2030 0.7964 1.5461 1.2755 1.0591 1.3035 0.9656 1.1577 2.0596 1.4058 1.3363 1.5437 1.5420 3.7395 2.1042 1.3627 3.0613 4.7585 3.3625 1.3587 1.3498 1.4293 4.5724 10.2807 8.8232 10.8799 5.4220 5.5645 5.9923 6.1427 6.1766 6.2031 6.2399 6.2867 6.3643 6.3794 6.4819 0.0876 3.1657 0.2810 1.0314 0.5001 1.7074 0.4528 2.7434 2.0632 1.6010 8.4178 0.1140 0.4587 3.7713 7.2143 2.7603 0.7795 17.0806 5.2272 1.0986 74.7225 3.3745 16.8736 6.4083 0.3826 0.1712 2.3202 2.7226 1.9114 16.9329 2.9002 10.6318 5.1026 1.0862 2.3814 0.0218 0.9130 0.7907 1.9717 13.5885 4.7095 9.7589 4.8938 5.0995 6.1248 4.8903 11.7836 11.8682 33.3420 5.9579 8.3790 34.7168 41.4938 34.0253 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