Gaussian 09 GINC-KIMIK2068 CBGUSER 000290301 EM64L-G09RevD.01 12-Apr-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 156.09449999999998 0 1 AuxInfo=1/0/N:11,8,9,6,7,5,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22OOO1C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s1;s8s9;s2s3s10;s5;s5;s6;s7;s8;s9;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6674.inp" -scrdir="/scratch/" chk=000290301.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 5 10 12 22 12 5 6 7 13 14 8 15 9 16 11 17 11 18 12 19 20 21 1.4618 1.4208 1.3743 0.9953 1.2061 1.5031 1.4034 1.4014 1.1037 1.1112 1.3971 1.0878 1.3976 1.0917 1.3991 1.0887 1.3983 1.0888 1.5205 1.1138 1.1076 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 5 5 6 1 1 1 4 4 13 4 4 8 4 4 9 6 6 11 7 7 11 1 1 1 12 12 19 8 8 9 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 22 6 7 7 4 13 14 13 14 14 8 15 15 9 16 16 11 17 17 11 18 18 12 19 20 19 20 20 9 21 21 3 10 10 114.6118 113.1039 119.0978 120.873 120.0207 105.3542 108.9137 108.0973 112.6185 111.5619 110.065 119.7675 120.4201 119.8122 119.889 119.5224 120.5873 120.2485 119.8099 119.9415 120.1704 119.7993 120.0302 111.1904 102.5005 111.9848 111.4378 109.8957 109.6514 119.9028 120.0225 120.0747 120.4007 109.0323 130.5467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 5 22 22 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 1 1 19 19 20 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 5 5 5 10 10 10 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 4 13 14 12 19 20 3 10 1 13 14 1 13 14 8 15 8 15 9 16 9 16 11 17 11 17 11 18 11 18 9 21 9 21 8 21 8 21 2 3 2 3 2 3 174.6956 53.6529 -65.9192 70.455 -170.3709 -52.9205 1.1112 179.6395 -158.1779 -39.5869 84.7653 22.8875 141.4785 -94.1693 -178.8021 1.0487 0.1418 179.9926 179.0847 -1.331 0.1598 179.7442 -0.278 179.7963 179.8703 -0.0555 -0.3268 179.7918 -179.9067 0.2119 0.1121 -179.8944 -179.9622 0.0313 0.1915 -179.802 -179.9273 0.0792 136.4015 -45.269 22.7216 -158.9489 -99.0363 79.2932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3941 LenP2D= 13700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.98D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00458 0.00841 0.01272 0.01529 0.02061 0.02087 0.02097 0.02107 0.02108 0.02113 0.02116 0.02117 0.02155 0.03923 0.06367 0.06495 0.07154 0.07550 0.11386 0.12039 0.13809 0.14663 0.15575 0.15987 0.16000 0.16000 0.16002 0.16011 0.21997 0.22000 0.22844 0.23159 0.23584 0.23989 0.24872 0.26293 0.29190 0.31746 0.32234 0.32689 0.33172 0.33301 0.33756 0.34684 0.34956 0.34986 0.35055 0.35130 0.37907 0.41600 0.41699 0.43301 0.45377 0.45825 0.45912 0.47408 0.48460 0.49930 0.91041 RFO step: Lambda=-2.31176404D-08. 1 2 3 0.00283857 0.00000472 0.00000000 0.00000265 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.78936 2.72498 2.65053 1.88155 2.35557 2.86728 2.67900 2.67514 2.10329 2.09558 2.66916 2.07460 2.67164 2.06642 2.67313 2.07103 2.67165 2.07129 2.89576 2.08472 2.10371 2.07084 1.99020 1.91500 2.08357 2.11808 2.08111 1.90106 1.91115 1.90035 1.92629 1.93189 1.89286 2.10372 2.09219 2.08728 2.09783 2.07561 2.10970 2.09580 2.09127 2.09610 2.10178 2.08805 2.09335 1.99274 1.85954 1.96050 1.88969 1.87851 1.87871 2.08610 2.09761 2.09947 2.14488 1.90657 2.23169 3.01453 0.90654 -1.16037 1.24990 -2.94828 -0.89523 0.00219 3.13508 -2.82912 -0.73044 1.36526 0.34383 2.44251 -1.74498 -3.10443 0.03805 0.00648 -3.13422 3.10873 -0.04351 -0.00155 3.12939 -0.00562 -3.14123 3.13509 -0.00052 -0.00425 3.13826 -3.13498 0.00753 -0.00022 -3.13806 3.13537 -0.00247 0.00514 -3.14021 -3.13738 0.00046 2.98241 -0.16844 0.91448 -2.23637 -1.11171 2.02062 0.00001 0.00005 0.00003 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 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00004 0.00018 0.00009 0.00005 0.00007 0.00000 -0.00001 -0.00002 0.00004 -0.00003 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00012 0.00001 -0.00007 -0.00001 -0.00010 -0.00027 -0.00001 0.00005 -0.00004 0.00005 -0.00007 -0.00003 0.00000 0.00017 -0.00012 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00013 -0.00017 -0.00018 -0.00009 0.00002 0.00031 -0.00001 0.00000 0.00001 -0.00026 -0.00005 0.00030 -0.00104 -0.00103 -0.00082 -0.00038 -0.00053 -0.00037 -0.00011 -0.00002 -0.00087 -0.00092 -0.00097 -0.00089 -0.00094 -0.00098 -0.00009 -0.00003 -0.00008 -0.00002 0.00005 0.00005 0.00004 0.00004 0.00008 0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00007 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00002 0.00043 0.00051 0.00062 0.00071 0.00030 0.00039 0.00003 0.00010 0.00008 0.00000 -0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00009 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00008 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00112 -0.00114 -0.00116 -0.00014 -0.00012 -0.00020 0.00011 -0.00001 -0.00198 -0.00190 -0.00195 -0.00218 -0.00211 -0.00215 -0.00018 -0.00027 0.00002 -0.00007 0.00018 0.00024 -0.00002 0.00004 -0.00003 -0.00004 0.00006 0.00005 0.00004 0.00003 -0.00002 -0.00003 0.00004 0.00002 0.00005 0.00003 -0.00004 -0.00002 -0.00004 -0.00002 -0.00018 -0.00030 -0.00018 -0.00030 -0.00014 -0.00026 0.00007 0.00028 0.00018 0.00005 0.00004 -0.00004 0.00001 -0.00004 0.00005 -0.00003 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00022 0.00000 -0.00007 -0.00001 -0.00004 -0.00025 -0.00007 0.00009 -0.00001 0.00004 0.00001 -0.00004 -0.00002 0.00015 -0.00014 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00011 -0.00018 -0.00017 -0.00007 0.00007 0.00024 -0.00001 -0.00001 0.00001 -0.00025 -0.00007 0.00032 -0.00216 -0.00217 -0.00198 -0.00052 -0.00066 -0.00057 0.00000 -0.00003 -0.00285 -0.00282 -0.00291 -0.00307 -0.00304 -0.00313 -0.00028 -0.00031 -0.00006 -0.00009 0.00024 0.00029 0.00002 0.00007 0.00006 0.00001 0.00008 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00025 0.00021 0.00044 0.00041 0.00016 0.00013 2.78943 2.72526 2.65071 1.88159 2.35562 2.86724 2.67902 2.67509 2.10334 2.09555 2.66910 2.07460 2.67164 2.06641 2.67313 2.07102 2.67160 2.07128 2.89554 2.08472 2.10364 2.07083 1.99016 1.91475 2.08350 2.11817 2.08110 1.90110 1.91116 1.90030 1.92627 1.93204 1.89273 2.10373 2.09217 2.08728 2.09783 2.07563 2.10968 2.09580 2.09127 2.09610 2.10180 2.08802 2.09337 1.99285 1.85937 1.96033 1.88962 1.87858 1.87895 2.08609 2.09761 2.09949 2.14463 1.90651 2.23201 3.01237 0.90437 -1.16235 1.24938 -2.94894 -0.89580 0.00219 3.13505 -2.83197 -0.73326 1.36234 0.34076 2.43947 -1.74811 -3.10471 0.03775 0.00642 -3.13431 3.10896 -0.04322 -0.00154 3.12946 -0.00556 -3.14122 3.13517 -0.00048 -0.00422 3.13830 -3.13501 0.00751 -0.00022 -3.13811 3.13541 -0.00247 0.00510 -3.14020 -3.13742 0.00046 2.98266 -0.16823 0.91493 -2.23596 -1.11155 2.02075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.009461 0.002838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383089e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 5 10 12 22 12 5 6 7 13 14 8 15 9 16 11 17 11 18 12 19 20 21 1.4761 1.442 1.4026 0.9957 1.2465 1.5173 1.4177 1.4156 1.113 1.1089 1.4125 1.0978 1.4138 1.0935 1.4146 1.0959 1.4138 1.0961 1.5324 1.1032 1.1132 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 5 5 6 1 1 1 4 4 13 4 4 8 4 4 9 6 6 11 7 7 11 1 1 1 12 12 19 8 8 9 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 22 6 7 7 4 13 14 13 14 14 8 15 15 9 16 16 11 17 17 11 18 18 12 19 20 19 20 20 9 21 21 3 10 10 114.0298 109.7211 119.3798 121.3571 119.2391 108.9227 109.5007 108.8818 110.3684 110.6893 108.4531 120.5341 119.8737 119.5922 120.1971 118.9234 120.8766 120.0804 119.8209 120.0978 120.4233 119.6363 119.9403 114.1754 106.5439 112.3284 108.2713 107.6306 107.6419 119.5245 120.1843 120.2909 122.8928 109.2387 127.8663 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 5 5 5 22 22 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 1 1 19 19 20 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 5 5 5 10 10 10 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 4 13 14 12 19 20 3 10 1 13 14 1 13 14 8 15 8 15 9 16 9 16 11 17 11 17 11 18 11 18 9 21 9 21 8 21 8 21 2 3 2 3 2 172.7201 51.9407 -66.4843 71.6141 -168.9241 -51.2928 0.1257 179.6268 -162.0965 -41.8511 78.2235 19.7 139.9454 -99.9801 -177.8707 2.1803 0.3713 -179.5778 178.1171 -2.4931 -0.0889 179.3009 -0.3219 -179.979 179.6273 -0.0298 -0.2437 179.8091 -179.6214 0.4314 -0.0125 -179.7975 179.6437 -0.1413 0.2943 -179.9209 -179.7586 0.0262 170.8795 -9.6511 52.3959 -128.1347 -63.6963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:11,8,9,6,7,5,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22OOO1C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s1;s8s9;s2s3s10;s5;s5;s6;s7;s8;s9;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.478075 0.000000 2.971188 2.240768 0.000000 2.357848 5.605714 4.330412 0.000000 1.461752 4.337319 3.037717 1.503064 0.000000 3.649383 6.817210 5.317292 1.403365 2.506032 0.000000 2.667919 5.854189 4.911571 1.401411 2.526837 2.429261 0.000000 4.750435 8.015615 6.562869 2.422444 3.791823 1.397116 2.798153 0.000000 4.048242 7.218412 6.242265 2.422640 3.806628 2.799980 1.397578 2.421401 0.000000 1.420790 2.358714 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0.00543 -0.33887 0.43913 0.58672 -0.50215 0.10779 -0.77727 -0.55910 -0.09330 -0.23183 0.74348 -0.02345 -0.03306 0.01982 0.01994 -0.00889 -0.00984 0.00673 0.00002 0.00916 0.00113 -0.00050 0.01178 0.00036 -0.00022 0.00091 0.00002 0.00000 -0.00010 0.00001 -0.00009 0.00084 -0.00106 0.00173 -0.00130 0.00254 0.00050 -0.00038 -0.00076 -0.00038 -0.00068 -0.00488 0.00084 -0.00296 -0.00148 -0.01079 -0.00361 0.00405 -0.00587 0.01400 0.03515 0.04715 -0.02919 -0.05869 -0.02264 0.03277 -0.04233 -0.00329 0.03372 -0.12368 -0.04635 0.01244 0.08830 0.13336 -0.00890 0.01206 0.01489 0.01262 0.00626 0.01536 -0.00014 -0.00461 -0.00363 -0.01161 0.04929 0.38485 -0.34631 0.15774 0.48378 -0.23586 -0.58771 -0.33450 -0.08924 0.39017 -0.11356 0.01866 -0.10391 0.41371 0.26210 -0.51135 0.66310 -0.82614 0.10647 -0.40681 -0.23380 -0.28062 0.18569 -0.22603 0.40528 0.15991 0.54664 -0.63686 0.82144 -0.25901 -0.29254 2.88278 -0.64110 -0.53537 0.07635 -0.47182 -0.01380 0.18044 -0.33133 0.01314 0.12495 0.04482 0.01235 0.03802 0.68532 3.60092 1.08451 -0.35059 0.78468 -0.09455 -0.04833 -0.29670 0.76357 -0.44623 0.18100 0.00315 -0.17135 -0.25093 -0.24017 0.10017 -0.52710 -0.18050 -0.45397 0.86649 -0.24155 -0.98526 0.07141 0.57766 -0.88470 -1.56165 1.50607 -0.19306 2.95670 1.89276 0.22543 0.73480 -2.32527 0.04124 0.11217 0.08428 -0.07449 0.03874 0.09861 -0.06543 0.00054 -0.08050 0.04398 0.01218 -0.02700 -0.00212 -0.00117 0.00317 0.00030 -0.00003 0.00001 0.00032 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.07261 -0.07627 0.06858 0.00587 -0.04986 0.06753 0.05196 -0.09273 0.16219 -0.06172 -0.03346 -0.06146 0.02645 0.02787 -0.03538 0.06705 0.00398 0.01108 0.02699 -0.02005 -0.00751 0.02477 -0.13920 0.01973 0.00519 -0.00686 0.00212 0.02295 -0.02044 -0.02082 -0.01789 -0.01840 -0.01018 -0.00726 -0.00185 0.20033 -0.01254 0.03136 -0.02101 0.00041 -0.02567 -0.00144 0.00142 0.01188 0.00617 -0.02948 -0.09461 -0.02593 0.00360 -0.00031 0.01798 -0.00470 0.00608 0.00326 -0.03598 0.02036 -0.00159 0.00078 0.04405 0.05948 -0.02036 0.01353 0.01144 0.05714 0.06222 -0.05652 0.00874 -0.01019 -0.03864 0.02182 -0.02325 -0.04357 -0.02423 0.00317 0.01044 -0.09990 -0.03640 0.09137 -0.04327 0.03054 0.14723 -0.08534 0.10788 -0.00349 0.09085 0.19815 0.25241 -0.22926 -0.04306 0.02667 0.37879 0.14068 0.13641 0.31709 -0.61532 0.29958 0.04969 -0.31223 -0.33228 -0.37852 0.60202 -0.16800 -0.07472 0.26334 0.33752 0.02396 -0.04826 0.08603 0.10592 -0.03228 0.02272 0.03050 -0.02222 -0.45827 -0.39637 -0.01952 -0.00610 -0.01142 0.00213 0.00121 -0.00070 0.00093 0.00016 0.00024 0.00070 -0.02339 0.01173 0.00161 0.00037 -0.00011 -0.00012 -0.00034 0.00127 0.00015 0.00018 0.00016 -0.00003 0.00016 0.00000 0.00014 0.01113 -0.00025 -0.00555 0.00041 -0.02138 0.02941 0.02243 -0.04080 0.07802 -0.03018 -0.01878 -0.04085 0.02385 0.01910 -0.00825 0.04233 -0.00197 -0.00210 0.03073 -0.01664 -0.00785 0.00302 -0.10455 0.01806 0.00539 -0.01248 0.00243 0.01995 -0.00357 -0.03736 -0.03089 -0.04437 -0.02178 -0.02427 0.00553 1.32557 -0.24523 0.32619 -0.32351 -0.18482 -0.26331 -0.08809 0.03131 0.15499 0.07314 -0.16290 -0.76400 -0.18946 -0.02217 -0.03501 0.35840 0.16884 -0.09577 -0.07826 -0.13295 0.03892 -0.00999 -0.01655 0.19304 0.26636 -0.25322 -0.00049 0.19069 -0.23479 0.40566 -0.14146 -0.18429 -0.27313 -0.26995 -0.01110 -0.17105 -0.19835 -0.24490 0.03487 -0.02944 -0.20226 -0.20776 -0.17488 0.04522 -0.03580 -0.15584 0.02117 -0.01464 0.05876 -0.03521 0.01378 0.00334 0.15081 0.29187 -0.14968 -1.03109 -1.21932 -0.72009 -0.91684 0.80500 -0.45937 -0.15385 0.04968 0.28208 0.03504 0.00770 0.13586 -0.14597 -0.02804 -0.17069 0.19359 -0.08114 -0.04605 0.34164 -0.35395 0.30310 -0.13781 -0.02152 0.25290 0.29971 0.13030 -0.01256 0.00705 -0.02598 -0.05495 0.01342 0.01613 -0.00458 0.00090 -0.00368 -0.00259 0.00368 0.00831 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13235 0.85939 0.94405 0.90226 0.96419 1.35057 1.11716 0.16760 0.47594 0.35297 1.13232 0.85942 0.95298 0.86958 1.07289 1.15633 1.23431 0.28638 0.38922 0.46002 1.13246 0.85922 0.97560 0.82823 1.23108 1.12493 1.05528 0.40619 0.33947 0.25378 1.17436 0.81398 0.75906 0.38119 0.90466 0.80631 0.89390 -0.14654 0.10569 -0.11177 1.17436 0.81409 0.74378 0.67662 0.83712 0.97218 0.80539 0.06393 0.21156 0.09727 1.17435 0.81407 0.75095 0.53460 0.92297 0.80917 0.90165 0.05944 0.24186 0.21457 1.17436 0.81401 0.75227 0.54954 0.94661 0.79238 0.88980 0.10926 0.21487 0.13502 1.17439 0.81414 0.75648 0.49999 0.93305 0.79601 0.89196 0.08748 0.20323 0.06753 1.17439 0.81412 0.75588 0.50579 0.92229 0.79557 0.90312 -0.04342 0.22086 0.17466 1.17432 0.81416 0.74842 0.60788 0.75334 0.91473 0.96032 0.04603 0.13758 0.19538 1.17439 0.81416 0.75581 0.51219 0.93940 0.79598 0.88645 0.13113 0.18551 0.05109 1.17464 0.81400 0.81876 0.19189 0.79200 0.84301 0.82276 0.09278 0.12732 0.11570 0.51744 0.28312 0.50639 0.23122 0.52054 0.24533 0.51334 0.21626 0.51993 0.25209 0.51973 0.25178 0.50427 0.23551 0.51046 0.27458 0.51987 0.25008 0.47067 0.15368 1.5380 -0.6449 -0.4723 1.7333 -56.1199 -69.0663 -70.0365 2.2421 -1.5801 5.6902 8.9544 -3.9920 -4.9623 2.2421 -1.5801 5.6902 36.8190 -6.0265 56.5749 25.5721 19.1081 1.1869 -8.3954 -8.3310 13.4587 -9.3264 -2671.4021 -250.0661 -457.6259 43.4507 63.1965 -119.1692 -7.0865 209.8052 18.9788 -499.9342 -577.5775 -118.2235 -1.7895 59.3767 -63.1703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,8,9,6,7,5,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22OOO1C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s1;s8s9;s2s3s10;s5;s5;s6;s7;s8;s9;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.688781 0.000000 2.913306 2.328102 0.000000 2.435892 5.832325 4.388879 0.000000 1.476066 4.402304 3.150271 1.517302 0.000000 3.741992 6.918466 5.418274 1.417667 2.534277 0.000000 2.774881 6.342622 4.908154 1.415621 2.557659 2.444239 0.000000 4.876690 8.228750 6.641933 2.457531 3.838671 1.412458 2.826809 0.000000 4.179046 7.751224 6.234130 2.452754 3.852438 2.819220 1.413770 2.443523 0.000000 1.441997 2.394129 2.499382 3.751594 2.447778 4.930558 4.216409 6.175628 5.620754 0.000000 5.056105 8.597233 6.995787 2.841716 4.358398 2.449262 2.453933 1.414561 1.413777 6.468970 0.000000 2.497473 1.402600 1.246516 4.503225 3.116910 5.617342 5.018431 6.897178 6.419174 1.532370 7.243871 0.000000 2.124716 4.533975 3.691861 2.171768 1.113013 2.730481 3.384919 4.108525 4.567360 2.657053 4.862302 3.448503 0.000000 2.113748 4.166685 2.472514 2.172751 1.108932 2.977089 3.157873 4.263545 4.391666 2.756714 4.842046 2.834496 1.802742 0.000000 4.122538 6.892085 5.481199 2.182987 2.734381 1.097833 3.440630 2.175261 3.917028 5.082258 3.441126 5.672380 2.561029 3.025257 0.000000 2.386903 5.809793 4.534136 2.167270 2.755352 3.430393 1.093501 3.920227 2.186603 3.753099 3.449067 4.551154 3.680880 3.320349 4.337680 0.000000 5.855191 9.088572 7.492677 3.447789 4.709420 2.176168 3.922732 1.095941 3.438804 7.090940 2.181037 7.778172 4.820231 5.062368 2.499597 5.016120 0.000000 4.802446 8.310228 6.842350 3.442823 4.730914 3.915286 2.175470 3.438000 1.096079 6.218021 2.178754 7.014386 5.507722 5.254763 5.013091 2.516998 4.346747 0.000000 2.049959 2.575956 3.213463 4.468970 3.360130 5.732078 4.656319 6.880581 6.012455 1.103187 7.003952 2.150622 3.605288 3.764973 5.994264 3.992141 7.844775 6.454372 0.000000 2.130350 2.659133 3.153322 4.055936 2.687525 5.020534 4.766760 6.333388 6.132454 1.113236 6.810938 2.149606 2.411535 3.087945 4.972160 4.488641 7.147675 6.831092 1.789054 0.000000 6.119359 9.675259 8.043746 3.937558 5.454185 3.442988 3.447328 2.181884 2.182319 7.541194 1.095843 8.318814 5.937639 5.914639 4.346098 4.357008 2.515122 2.513563 8.036196 7.889633 0.000000 4.448879 0.995672 2.418005 6.446459 5.028394 7.488828 6.969406 8.796279 8.359522 3.273687 9.185422 1.975132 5.211719 4.596909 7.424150 6.449034 9.632007 8.915036 3.508394 3.564836 10.256558 0.000000 3.0206370 0.3599395 0.3482160 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3918 LenP2D= 13578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.656219051833 -573.653364222091 0.002854829742 -573.814386763139 -0.161022541048 -573.718705307486 0.095681455653 -573.870667943853 -0.151962636367 -573.882928526548 -0.012260582695 -573.883424303023 -0.000495776475 -573.883476823358 -0.000052520335 -573.883479402724 -0.000002579366 -573.883471285698 0.000008117026 -573.883471349233 -0.000000063535 -573.883471463540 -0.000000114307 -573.883471516245 -0.000000052706 -573.883471530552 -0.000000014307 -573.883471532034 -0.000000001482 -573.883471532053 -0.000000000019 -573.883471532051 0.000000000001 -573.883471532 17 5.717879236958e+02 -2.649618552882e+03 8.501089748025e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05096792e-01 -2.53727659e-01 -1.85799195e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.010420195 0.000583213 0.005607792 0.024391941 0.000863056 0.017807342 -0.035780287 0.029641256 -0.054337766 0.004597741 -0.004376087 -0.009783209 0.000247913 0.008635619 0.003373630 0.000139289 -0.000912313 -0.002494452 0.007358485 0.004774454 0.006058526 -0.008648121 -0.003290019 -0.005953659 -0.001562304 0.004181313 0.007519392 0.005734394 -0.001762651 0.014830409 -0.010077410 0.001160335 0.003516227 0.030360121 -0.026586500 0.039236752 -0.001754263 -0.003278361 -0.004535824 -0.002283078 -0.004327962 -0.002253843 0.001539812 -0.003033301 -0.005336666 0.000913983 -0.000676009 -0.000001761 -0.004071251 -0.001802710 -0.002478110 -0.000849395 0.002208048 0.004290116 0.005883482 0.000549513 -0.011749176 0.002615859 -0.002207840 -0.002637122 -0.005151440 0.000430336 0.001828545 -0.003185275 -0.000773389 -0.002507143 0.054337766 0.012695521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.894065049258 -573.894095893553 -0.000030844295 -573.894095838155 0.000000055398 -573.894096070567 -0.000000232411 -573.894096086577 -0.000000016011 -573.894096091892 -0.000000005314 -573.894096092284 -0.000000000392 -573.894096092312 -0.000000000028 -573.894096092316 -0.000000000004 -573.894096092 9 5.711574585496e+02 -2.626748480352e+03 8.390457021036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825162 -18.784326 -18.780079 -10.051548 -9.975903 -9.950744 -9.913127 -9.903021 -9.902713 -9.900798 -9.900482 -9.896025 -1.032142 -0.958245 -0.947606 -0.773358 -0.712157 -0.677352 -0.667891 -0.614660 -0.560949 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22.354753 22.525823 22.547857 22.560942 22.605280 22.656195 22.684855 22.779933 41.430309 41.502623 41.514717 29.116290 29.117145 29.117902 15.957865 15.957356 15.957985 15.955242 15.955583 15.955761 15.956093 15.956253 15.954785 2.509345 2.646571 2.715258 1.498530 1.597225 1.707166 1.626386 1.702875 1.816829 1.528880 1.520515 1.455107 1.157971 1.380649 1.674109 1.992340 1.370664 1.384519 1.523583 1.527798 1.202709 1.478047 2.168802 1.010615 1.508009 1.475930 2.387169 2.037934 2.407444 1.829234 1.240719 1.537535 2.279883 1.386815 1.409001 1.755662 1.777895 1.570942 1.562292 1.573823 1.592705 1.430694 1.208215 1.738432 1.564203 1.482735 1.363667 1.389146 1.710290 1.187367 1.481332 1.216269 1.246774 1.492906 1.449761 1.237198 1.314796 1.594809 1.475274 1.801685 1.644204 1.587116 1.445322 1.750676 2.014874 1.585110 1.994497 1.688140 1.370591 1.589371 1.870502 1.695661 1.926006 2.448018 2.128811 3.148442 1.608722 1.695266 1.974851 2.278749 2.631174 2.219069 2.082722 2.552781 3.312924 2.219213 1.968813 2.803318 2.633190 2.494059 2.766531 2.640132 2.910794 3.021434 2.819777 2.912389 2.913997 2.969993 2.879554 2.935200 2.797547 2.878987 3.046580 2.611920 2.809257 2.701291 2.644064 2.567446 2.856737 2.702995 2.830901 2.797507 2.908541 4.823048 5.156847 5.096966 57.408634 57.406144 57.401856 57.393348 57.404738 57.399663 57.387646 57.396042 57.380985 105.855296 105.843645 105.846790 5.711574585496D+02 PT1116.600S 2018-04-12T13:04:30.000+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 O O O C C C C C C C C C H H H H H H H H H H -0.266477 -0.413445 -0.206234 0.419173 -0.396287 -0.423626 -0.378134 -0.224267 -0.223269 -0.352167 -0.246110 0.207135 0.199441 0.262391 0.234132 0.270409 0.227980 0.228485 0.260221 0.214957 0.230042 0.375647 0.00000 -9.95074 -9.91313 -9.90302 -9.90271 -9.90080 -9.90048 -9.89602 -1.03214 -0.95825 -0.94761 -0.77336 -0.71216 -0.67735 -0.66789 -0.61466 -0.56095 -0.53884 -0.52157 -0.47077 -0.46348 -0.45047 -0.43777 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.82516 -18.78433 -18.78008 -10.05155 -9.97590 -9.95074 -9.91313 -9.90302 -9.90271 -9.90080 -9.90048 -9.89602 -1.03214 -0.95825 -0.94761 -0.77336 -0.71216 -0.67735 -0.66789 -0.61466 -0.56095 -0.53884 -0.52157 -0.47077 -0.46348 -0.45047 -0.43777 -0.42243 -0.40425 -0.39956 -0.38339 -0.37790 -0.36648 -0.35446 -0.35279 -0.31310 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13238 0.85939 0.94520 0.90897 0.94842 1.34915 1.11687 0.17667 0.47669 0.35462 1.13237 0.85939 0.95414 0.88658 1.03262 1.19460 1.21693 0.25879 0.42464 0.45455 1.13256 0.85914 0.97973 0.85352 1.24965 1.06442 1.05701 0.41082 0.27591 0.34195 1.17440 0.81401 0.75796 0.40294 0.89317 0.79911 0.89285 -0.14430 0.12518 -0.11587 1.17438 0.81411 0.74203 0.67711 0.83272 0.96586 0.80231 0.06258 0.19076 0.11660 1.17438 0.81410 0.75013 0.54759 0.91460 0.80308 0.89712 0.04823 0.24196 0.20456 1.17439 0.81404 0.75210 0.56346 0.93715 0.78444 0.89016 0.10143 0.22099 0.14921 1.17442 0.81417 0.75606 0.51293 0.92355 0.78941 0.88956 0.07397 0.21085 0.07724 1.17442 0.81415 0.75578 0.51808 0.91356 0.78744 0.90060 -0.03469 0.22366 0.16330 1.17434 0.81416 0.74654 0.60847 0.75335 0.91371 0.95015 0.05655 0.13647 0.19417 1.17442 0.81418 0.75548 0.52608 0.93413 0.78771 0.88086 0.13333 0.19355 0.04200 1.17473 0.81401 0.81810 0.22583 0.79088 0.84400 0.77750 0.07794 0.11758 0.15855 0.51367 0.29159 0.50809 0.23598 0.51621 0.25868 0.51251 0.21815 0.51638 0.25927 0.51621 0.25949 0.50754 0.22190 0.50578 0.27133 0.51611 0.25731 0.47144 0.14644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.268348 -0.414605 -0.224691 0.400544 -0.378470 -0.395753 -0.387351 -0.222165 -0.216299 -0.347929 -0.241745 0.200872 0.194748 0.255928 0.225116 0.269340 0.224350 0.224298 0.270562 0.222891 0.226585 0.382122 0.00000 6.44827277e-01 -4.99434358e-01 -3.98328331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6390 -1.2694 -1.0124 2.3071 -54.5566 -73.7192 -66.1273 1.2886 -3.2582 5.2003 10.2444 -8.9182 -1.3262 1.2886 -3.2582 5.2003 39.8585 -19.9678 42.1168 12.6933 18.3167 -6.7294 5.4961 -5.1553 15.0102 -12.4323 -2821.0778 -281.4102 -413.8189 50.5721 41.6017 -161.3903 8.9508 193.0866 16.5104 -589.0598 -544.4927 -116.6299 -14.5816 74.5555 -47.1988 0 -573.8940961 7.584E-9 1.535E-5 7.6164742,-6.6304506,-0.9860236,0.958008,-2.4224096,3.8663238 C01 [X(C9H10O3)] 0.6448273 -0.4994344 -0.3983283 @ -0.000032250 0.000030674 0.000010548 0.000028810 -0.000006648 0.000000229 0.000015616 -0.000006131 -0.000001595 0.000005168 0.000015102 0.000009904 -0.000020042 -0.000004787 0.000002527 -0.000009807 0.000010015 -0.000008715 0.000003495 -0.000021924 0.000001102 0.000008752 0.000000633 -0.000003567 -0.000006726 -0.000004316 -0.000004740 0.000067790 -0.000005112 -0.000030556 0.000003701 0.000002940 0.000003614 -0.000059863 -0.000010395 0.000031280 0.000005340 -0.000003269 0.000000197 -0.000002969 -0.000005962 -0.000005628 -0.000000660 0.000007657 -0.000003255 -0.000001494 -0.000000128 0.000000227 0.000000454 0.000004871 -0.000002719 0.000001477 -0.000002476 -0.000000427 -0.000003284 -0.000004627 0.000000965 -0.000005701 -0.000000292 0.000001638 0.000001188 0.000000254 -0.000002553 0.000001003 0.000003921 0.000001523 156.09449999999998 AuxInfo=1/0/N:11,8,9,6,7,5,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22OOO1C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s1;s8s9;s2s3s10;s5;s5;s6;s7;s8;s9;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000290301 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:11,8,9,6,7,5,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22OOO1C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s1;s8s9;s2s3s10;s5;s5;s6;s7;s8;s9;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7330.inp" -scrdir="/scratch/" chk=000290301-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000057 0.000019 0.101836 0.036626 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.766637e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 642.6512177532 140 328 140 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:11,8,9,6,7,5,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22OOO1C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s1;s8s9;s2s3s10;s5;s5;s6;s7;s8;s9;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.688780 0.000000 2.913305 2.328102 0.000000 2.435893 5.832325 4.388878 0.000000 1.476067 4.402305 3.150271 1.517301 0.000000 3.741993 6.918467 5.418274 1.417667 2.534277 0.000000 2.774881 6.342622 4.908153 1.415621 2.557658 2.444239 0.000000 4.876690 8.228750 6.641933 2.457531 3.838671 1.412458 2.826809 0.000000 4.179047 7.751224 6.234129 2.452753 3.852437 2.819220 1.413770 2.443523 0.000000 1.441997 2.394129 2.499381 3.751594 2.447778 4.930559 4.216408 6.175628 5.620754 0.000000 5.056105 8.597233 6.995787 2.841716 4.358398 2.449262 2.453934 1.414561 1.413777 6.468970 0.000000 2.497473 1.402601 1.246516 4.503225 3.116911 5.617342 5.018430 6.897178 6.419174 1.532370 7.243871 0.000000 2.124716 4.533975 3.691861 2.171768 1.113013 2.730481 3.384919 4.108525 4.567360 2.657053 4.862302 3.448503 0.000000 2.113748 4.166686 2.472514 2.172751 1.108932 2.977089 3.157872 4.263545 4.391666 2.756714 4.842046 2.834496 1.802742 0.000000 4.122538 6.892085 5.481199 2.182987 2.734381 1.097833 3.440630 2.175261 3.917027 5.082258 3.441126 5.672381 2.561029 3.025257 0.000000 2.386903 5.809793 4.534136 2.167271 2.755352 3.430394 1.093500 3.920228 2.186603 3.753100 3.449067 4.551155 3.680880 3.320350 4.337681 0.000000 5.855191 9.088573 7.492677 3.447789 4.709420 2.176168 3.922733 1.095941 3.438804 7.090940 2.181037 7.778172 4.820231 5.062368 2.499598 5.016120 0.000000 4.802445 8.310228 6.842349 3.442823 4.730913 3.915287 2.175470 3.438001 1.096079 6.218021 2.178754 7.014386 5.507722 5.254763 5.013092 2.516997 4.346748 0.000000 2.049959 2.575955 3.213463 4.468970 3.360131 5.732079 4.656319 6.880581 6.012456 1.103187 7.003952 2.150622 3.605288 3.764973 5.994264 3.992142 7.844775 6.454372 0.000000 2.130350 2.659133 3.153322 4.055937 2.687526 5.020534 4.766760 6.333388 6.132454 1.113235 6.810938 2.149607 2.411535 3.087945 4.972160 4.488641 7.147675 6.831091 1.789053 0.000000 6.119359 9.675259 8.043745 3.937558 5.454184 3.442987 3.447328 2.181884 2.182319 7.541194 1.095843 8.318814 5.937639 5.914639 4.346098 4.357008 2.515122 2.513563 8.036196 7.889633 0.000000 4.448878 0.995672 2.418005 6.446458 5.028395 7.488828 6.969406 8.796279 8.359521 3.273686 9.185421 1.975132 5.211719 4.596909 7.424150 6.449034 9.632007 8.915036 3.508393 3.564836 10.256558 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:11,8,9,6,7,5,10,4,12,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:22OOO1C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s1;s8s9;s2s3s10;s5;s5;s6;s7;s8;s9;s10;s10;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.0206370 0.3599395 0.3482160 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 3918 LenP2D= 13578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.668917052572 -573.618701561899 0.050215490672 -573.802134139749 -0.183432577849 -573.737889348346 0.064244791403 -573.869658112197 -0.131768763852 -573.893434111831 -0.023775999633 -573.893965721465 -0.000531609634 -573.894078851796 -0.000113130331 -573.894082877161 -0.000004025366 -573.894090608845 -0.000007731683 -573.894090330074 0.000000278770 -573.894090754100 -0.000000424025 -573.894090769130 -0.000000015030 -573.894090775446 -0.000000006316 -573.894090778366 -0.000000002921 -573.894090778386 -0.000000000020 -573.894090778404 -0.000000000018 -573.894090778 17 5.711575341879e+02 -2.626748597405e+03 8.390457546858e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.12D-15 1.45D-09 XBig12= 2.16D+02 6.45D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 6.13D+01 2.54D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 2.56D-01 7.41D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 1.35D-04 9.71D-04. 45 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 1.94D-08 1.83D-05. 4 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 1.91D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 4.18D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.405 0.287 96.294 7.471 3.289 65.139 235.135 -1.521 192.609 24.695 7.592 115.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT630.100S 2018-04-12T13:07:13.000+02:00 -18.82516 -18.78432 -18.78009 -10.05154 -9.97591 -9.95075 -9.91313 -9.90302 -9.90271 -9.90079 -9.90048 -9.89602 -1.03214 -0.95824 -0.94761 -0.77335 -0.71216 -0.67735 -0.66789 -0.61466 -0.56095 -0.53884 -0.52157 -0.47078 -0.46348 -0.45047 -0.43777 -0.42243 -0.40425 -0.39956 -0.38339 -0.37790 -0.36649 -0.35446 -0.35279 -0.31309 -0.30078 -0.29756 -0.29196 -0.27953 -0.25524 -0.22671 -0.21947 -0.20996 -0.06512 -0.03387 -0.03081 0.01919 0.04613 0.08870 0.09623 0.10474 0.11221 0.13287 0.13661 0.14300 0.14800 0.15284 0.16479 0.17643 0.18531 0.18799 0.19918 0.22237 0.23548 0.24128 0.26035 0.27078 0.27944 0.29041 0.30419 0.31024 0.32004 0.33084 0.34168 0.35056 0.36170 0.36393 0.37197 0.38017 0.39168 0.40434 0.41483 0.41585 0.42788 0.44467 0.45195 0.47243 0.47539 0.48507 0.50022 0.53680 0.59788 0.61125 0.61375 0.62741 0.63349 0.65234 0.66625 0.70877 0.72824 0.74483 0.74625 0.81250 0.83654 0.85354 0.88458 0.90569 0.91359 0.93612 0.94805 0.97739 1.01011 1.02106 1.04959 1.05878 1.08130 1.12898 1.13945 1.17582 1.23187 1.26936 1.32425 1.34232 1.48686 1.54053 1.65344 1.71132 22.30098 22.35475 22.52582 22.54785 22.56095 22.60528 22.65620 22.68486 22.77994 41.43032 41.50263 41.51471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C H H H H H H H H H H -0.268325 -0.414622 -0.224700 0.400544 -0.378527 -0.395728 -0.387331 -0.222144 -0.216312 -0.348000 -0.241721 0.200930 0.194764 0.255937 0.225100 0.269308 0.224339 0.224301 0.270595 0.222926 0.226561 0.382106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.268325 -0.032516 -0.224700 0.400544 0.072174 -0.170628 -0.118023 0.002195 0.007989 0.145521 -0.015161 0.200930 0.00000 -6.42772435e-01 -4.63018551e-01 -4.42887620e-01 1.45404839e+02 2.86622248e-01 9.62942430e+01 7.47097631e+00 3.28940601e+00 6.51387974e+01 -14.2354 -6.7789 -0.0008 -0.0005 -0.0004 4.2508 10.9871 34.2648 42.0042 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 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2.0730 1.1154 2.2390 6.1725 6.0486 8.7492 1.0618 1.0679 1.0980 1.0914 1.0874 1.0868 1.0930 1.0983 1.0966 1.0642 0.0002 0.0038 0.0055 0.0298 0.0512 0.0698 0.1917 0.2435 0.2837 0.2687 0.4812 0.4288 0.2692 0.9603 1.3673 0.3725 0.9755 0.6466 0.4547 1.5794 1.8002 0.5391 1.3774 0.8109 0.7782 3.5281 0.7881 1.2696 1.1638 1.7005 1.3990 1.1128 3.4972 0.8513 0.9191 1.0667 1.7216 0.9924 1.5816 1.3835 1.6101 2.0707 3.6797 1.3211 2.5307 1.4257 2.9131 9.2516 9.3360 14.5168 5.3702 5.4453 5.8232 6.0803 6.2003 6.2560 6.3482 6.4536 6.5107 7.7463 0.9787 0.5740 0.3686 4.7428 3.9061 7.4614 3.1788 0.8842 3.1805 0.3988 23.1403 12.8979 30.2044 8.9138 1.9485 117.5821 36.7282 30.5411 82.9574 1.8511 4.3582 0.1386 12.5492 5.6491 0.0429 0.4347 0.1848 27.0130 63.6185 346.6370 54.8978 7.9492 34.6006 0.2258 1.4773 2.2538 12.1356 6.4454 23.0132 2.9440 4.6238 9.4819 4.0256 26.6906 10.4220 11.5211 12.9799 1.1233 7.7031 212.1702 38.6101 49.8860 16.6948 8.9155 10.6518 1.2258 34.4310 31.8746 6.8815 24.6576 8 8 8 6 6 6 6 6 6 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