Gaussian 09 GINC-KIMIK2072 CBGUSER 000233558 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,8,6,7,10,5,4,3,11,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:24OO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s2s9s10;s6;s8s12;s1;s5;s7;s6;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24866.inp" -scrdir="/scratch/" chk=000233558.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 000233558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 14 14 14 9 14 11 4 5 6 7 8 9 15 12 17 10 16 13 18 11 11 19 13 20 21 22 23 24 1.3768 1.4525 1.2114 1.4096 1.456 1.4188 1.4638 1.417 1.349 1.0991 1.3863 1.0905 1.34 1.1006 1.3867 1.0907 1.5081 1.474 1.0951 1.4061 1.0896 1.0884 1.0928 1.097 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 7 3 3 9 3 3 12 4 4 10 4 4 13 1 1 5 7 7 11 2 2 9 6 6 13 8 8 12 1 1 1 22 22 23 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 6 6 7 8 8 9 15 15 12 17 17 10 16 16 13 18 18 5 11 11 11 19 19 9 10 10 13 20 20 12 21 21 22 23 24 23 24 24 117.7729 124.7509 118.8504 116.3816 124.5755 119.1281 116.2877 127.0807 115.4043 117.4918 121.1816 119.0439 119.7708 127.4711 114.0705 118.412 121.2413 119.2104 119.5452 114.3078 120.2307 125.447 125.7742 120.9865 113.2163 122.2944 123.6343 113.9965 119.9406 120.3198 119.7395 119.648 120.482 119.8699 109.8685 110.8173 101.5417 111.29 111.4808 111.4545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 17 17 4 4 16 16 4 4 18 18 1 1 5 5 7 7 19 19 6 6 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 9 9 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 13 5 11 22 23 24 7 8 7 8 9 15 9 15 12 17 12 17 10 16 10 16 13 18 13 18 1 11 1 11 13 20 13 20 11 19 11 19 12 21 12 21 2 10 2 10 2 9 2 9 8 21 8 21 166.965 -14.3418 70.4928 -52.9037 -171.3951 0.3877 -178.4987 178.8278 -0.0586 -31.1309 150.6802 150.3942 -27.7947 0.831 -179.8675 179.4003 -1.2981 32.475 -150.0622 -148.61 28.8528 -0.7817 179.8605 -179.759 0.8832 177.838 -0.776 -4.0062 177.3798 -0.7705 179.2905 179.933 -0.0061 -1.8599 176.275 -179.2259 -1.091 0.855 -179.2476 -179.7894 0.108 50.5816 -126.3776 -130.8803 52.1605 132.5983 -50.489 -45.6619 131.2507 -0.076 -179.974 179.8634 -0.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5092 LenP2D= 17820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.63D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00290 0.00575 0.01306 0.01600 0.01755 0.01872 0.01965 0.02014 0.02029 0.02066 0.02124 0.02128 0.02150 0.02190 0.02225 0.02389 0.02907 0.04334 0.10185 0.10623 0.15497 0.15663 0.15940 0.15962 0.15998 0.16000 0.16001 0.16006 0.16039 0.17133 0.21987 0.22001 0.22449 0.22784 0.23841 0.24420 0.24627 0.24765 0.25631 0.30443 0.33612 0.33790 0.33999 0.34024 0.34239 0.34274 0.34689 0.34747 0.34847 0.34955 0.35087 0.35902 0.36549 0.38871 0.39847 0.40297 0.42426 0.44420 0.45932 0.46469 0.47662 0.53729 0.56467 0.68964 0.86680 RFO step: Lambda=-1.30297546D-08. 1 2 0.00066488 0.00000055 0.00000053 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.63971 2.80141 2.42878 2.73142 2.73033 2.71340 2.73926 2.70509 2.62712 2.07722 2.64548 2.07137 2.60614 2.07867 2.64672 2.07213 2.82028 2.77357 2.07599 2.68814 2.06942 2.06879 2.08877 2.07590 2.08068 2.12692 2.20653 2.05593 2.02028 2.17753 2.07199 2.03366 2.33587 1.99563 1.95167 2.13372 2.06314 2.08633 2.29950 1.98321 2.00020 2.13231 2.06288 2.08799 1.95875 2.08419 2.23529 2.31285 2.03667 1.93116 2.10031 2.06816 2.11471 2.09065 2.09517 2.09737 2.08174 2.10116 2.10028 1.92991 1.93488 1.80899 1.91205 1.92156 1.95473 -2.66250 0.57739 0.87396 -1.25025 2.93274 0.03305 -3.10557 3.14108 0.00246 -0.08347 3.06335 3.09108 -0.04529 0.00458 -3.13951 3.11619 -0.02790 0.06486 -3.10410 -3.07965 0.03458 -0.00739 3.13794 3.13694 -0.00092 -3.11468 -0.08190 0.02179 3.05457 -0.00690 3.13653 3.13722 -0.00253 0.03159 3.08860 -3.08243 -0.02542 0.00520 -3.13745 -3.14018 0.00036 0.13841 -3.00476 -2.88752 0.25249 2.91678 -0.22326 -0.14407 2.99908 0.00196 -3.13857 -3.14147 0.00118 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00005 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00005 0.00007 -0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00052 0.00041 0.00043 0.00045 0.00044 0.00005 -0.00005 0.00014 0.00005 -0.00003 0.00012 -0.00013 0.00002 -0.00005 -0.00004 0.00004 0.00005 -0.00014 -0.00017 -0.00005 -0.00007 0.00000 -0.00002 -0.00009 -0.00011 0.00036 0.00048 0.00022 0.00033 0.00000 -0.00002 -0.00001 -0.00003 -0.00026 0.00000 -0.00024 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00060 -0.00076 -0.00072 -0.00089 0.00065 0.00081 0.00040 0.00056 0.00004 0.00001 0.00006 0.00004 0.00003 0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00008 0.00002 0.00002 0.00003 0.00000 0.00001 0.00019 0.00014 0.00081 0.00081 0.00078 -0.00009 0.00007 -0.00025 -0.00010 -0.00011 -0.00008 0.00005 0.00008 0.00012 0.00009 -0.00002 -0.00005 0.00002 0.00015 -0.00013 0.00000 -0.00001 0.00000 0.00014 0.00014 0.00017 0.00022 0.00013 0.00019 -0.00004 -0.00003 -0.00001 0.00000 0.00022 0.00010 0.00010 -0.00002 0.00009 0.00001 0.00009 0.00000 0.00004 0.00003 -0.00001 -0.00003 -0.00025 -0.00024 -0.00014 -0.00013 -0.00006 0.00002 -0.00008 0.00000 0.00009 0.00002 0.00006 0.00004 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00012 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00005 0.00007 -0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 -0.00007 0.00004 0.00004 0.00006 -0.00004 -0.00002 0.00004 -0.00006 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00009 0.00004 0.00007 0.00001 -0.00002 -0.00001 0.00070 0.00055 0.00124 0.00127 0.00122 -0.00005 0.00001 -0.00011 -0.00005 -0.00014 0.00004 -0.00007 0.00010 0.00008 0.00006 0.00002 0.00000 -0.00012 -0.00002 -0.00018 -0.00008 -0.00001 -0.00002 0.00004 0.00003 0.00053 0.00070 0.00035 0.00052 -0.00004 -0.00005 -0.00002 -0.00003 -0.00004 0.00011 -0.00015 0.00000 0.00005 -0.00001 0.00006 0.00000 -0.00056 -0.00074 -0.00074 -0.00091 0.00040 0.00057 0.00026 0.00043 -0.00002 0.00003 -0.00001 0.00004 2.63980 2.80143 2.42884 2.73146 2.73032 2.71336 2.73921 2.70505 2.62712 2.07722 2.64549 2.07137 2.60616 2.07868 2.64672 2.07212 2.82016 2.77352 2.07599 2.68811 2.06942 2.06879 2.08876 2.07589 2.08068 2.12688 2.20649 2.05593 2.02032 2.17749 2.07198 2.03371 2.33595 1.99560 1.95163 2.13373 2.06316 2.08630 2.29952 1.98323 2.00015 2.13232 2.06289 2.08797 1.95869 2.08423 2.23533 2.31291 2.03663 1.93114 2.10036 2.06810 2.11472 2.09064 2.09514 2.09740 2.08174 2.10113 2.10031 1.92982 1.93492 1.80906 1.91205 1.92155 1.95472 -2.66180 0.57794 0.87520 -1.24898 2.93396 0.03300 -3.10556 3.14097 0.00241 -0.08361 3.06339 3.09101 -0.04518 0.00465 -3.13945 3.11621 -0.02790 0.06474 -3.10412 -3.07983 0.03450 -0.00740 3.13792 3.13698 -0.00089 -3.11415 -0.08120 0.02214 3.05509 -0.00694 3.13648 3.13720 -0.00256 0.03155 3.08870 -3.08258 -0.02542 0.00525 -3.13746 -3.14012 0.00036 0.13785 -3.00550 -2.88825 0.25158 2.91717 -0.22269 -0.14381 2.99951 0.00194 -3.13854 -3.14149 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004259 0.000665 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.948315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 12 12 13 14 14 14 9 14 11 4 5 6 7 8 9 15 12 17 10 16 13 18 11 11 19 13 20 21 22 23 24 1.3969 1.4824 1.2853 1.4454 1.4448 1.4359 1.4496 1.4315 1.3902 1.0992 1.3999 1.0961 1.3791 1.1 1.4006 1.0965 1.4924 1.4677 1.0986 1.4225 1.0951 1.0948 1.1053 1.0985 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 3 3 7 3 3 9 3 3 12 4 4 10 4 4 13 1 1 5 7 7 11 2 2 9 6 6 13 8 8 12 1 1 1 22 22 23 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 5 6 6 7 8 8 9 15 15 12 17 17 10 16 16 13 18 18 5 11 11 11 19 19 9 10 10 13 20 20 12 21 21 22 23 24 23 24 24 121.8638 126.425 117.7961 115.7534 124.7631 118.7164 116.5204 133.8356 114.3412 111.8227 122.2529 118.2092 119.5378 131.7514 113.6295 114.6029 122.1725 118.194 119.6331 112.2283 119.4154 128.0724 132.5163 116.6924 110.647 120.339 118.497 121.1639 119.7854 120.0443 120.1702 119.2748 120.3878 120.3373 110.5756 110.8606 103.6476 109.5521 110.0975 111.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 15 15 3 3 17 17 4 4 16 16 4 4 18 18 1 1 5 5 7 7 19 19 6 6 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 9 9 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 13 13 13 5 11 22 23 24 7 8 7 8 9 15 9 15 12 17 12 17 10 16 10 16 13 18 13 18 1 11 1 11 13 20 13 20 11 19 11 19 12 21 12 21 2 10 2 10 2 9 2 9 8 21 8 -152.5502 33.0822 50.0745 -71.6338 168.0337 1.8934 -177.9362 179.9707 0.1411 -4.7825 175.5168 177.1059 -2.5948 0.2622 -179.8807 178.5446 -1.5983 3.716 -177.8519 -176.451 1.9811 -0.4232 179.7906 179.7333 -0.0529 -178.4578 -4.6924 1.2485 175.0139 -0.3953 179.7101 179.7495 -0.1452 1.8099 176.9636 -176.6103 -1.4566 0.2979 -179.7628 -179.9189 0.0204 7.9304 -172.1603 -165.4425 14.4667 167.119 -12.7919 -8.2544 171.8347 0.1125 -179.8269 -179.993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13230 0.85938 0.94580 0.89384 0.97786 1.19709 1.26969 0.13430 0.38947 0.45093 1.13245 0.85919 0.97352 0.85789 1.05878 1.33147 1.01234 0.26546 0.40455 0.27287 1.17434 0.81383 0.75742 0.42777 0.90885 0.91640 0.79151 -0.03347 -0.25390 0.14595 1.17431 0.81384 0.75470 0.44082 0.91304 0.90790 0.80509 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-0.0363 1.2645 1.7933 -70.6299 -75.6087 -84.4444 -3.3471 6.3140 6.4716 6.2645 1.2856 -7.5501 -3.3471 6.3140 6.4716 16.7307 20.3159 -45.8448 -10.3355 -7.5023 -12.5173 7.5330 10.2132 -8.2932 2.6277 -2431.9840 -771.2549 -281.2858 -33.7997 -29.2173 62.1574 6.8962 -158.1885 -19.1258 -558.4190 -514.0489 -177.6955 26.1481 -37.5345 23.3762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,6,7,10,5,4,3,11,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:24OO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s2s9s10;s6;s8s12;s1;s5;s7;s6;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834292 0.000000 3.738304 4.571279 0.000000 4.615124 4.580483 1.445406 0.000000 2.313702 3.711018 1.444829 2.580068 0.000000 4.681760 5.941391 1.435870 2.467096 2.439685 0.000000 4.582030 3.691269 2.565091 1.449553 3.130185 3.835239 0.000000 6.003205 5.945361 2.475189 1.431470 3.845945 2.802815 2.450172 0.000000 1.396875 2.411846 2.608163 3.271086 1.390210 3.802484 3.192812 4.685649 0.000000 3.836346 2.367717 3.196787 2.581768 3.127389 4.617826 1.379108 3.791072 2.578482 0.000000 2.495273 1.285255 3.315098 3.336417 2.592082 4.710087 2.606131 4.730644 1.492429 1.467708 0.000000 6.040624 7.023493 2.483332 2.858556 3.751745 1.399926 4.304346 2.435908 5.057771 5.370239 5.762529 0.000000 6.610685 7.029145 2.872906 2.479078 4.311988 2.441676 3.760415 1.400582 5.424632 5.035090 5.775073 1.422505 0.000000 1.482444 2.775152 5.038003 5.731872 3.665520 6.061893 5.418703 7.149120 2.516992 4.409526 3.002452 7.397786 7.878518 0.000000 2.343310 4.463001 2.145929 3.503474 1.099219 2.539119 4.211641 4.615638 2.068114 4.202647 3.493446 3.938345 4.804235 3.744275 0.000000 5.647357 4.435874 3.490873 2.142284 4.212498 4.606682 1.099986 2.544626 4.268916 2.091660 3.511926 4.797716 3.945127 6.396209 5.281611 0.000000 4.548605 6.291495 2.179710 3.456093 2.603654 1.096123 4.732627 3.898933 3.977064 5.322907 5.138394 2.162008 3.434341 5.951840 2.217939 5.592086 0.000000 6.767530 6.292465 3.461473 2.175925 4.743873 3.899330 2.617741 1.096523 5.397373 3.987039 5.166575 3.431366 2.163954 7.807185 5.601159 2.227732 4.995447 0.000000 4.605409 2.475239 4.276572 3.507993 4.201415 5.684624 2.114216 4.542231 3.491401 1.098569 2.120873 6.353737 5.872514 4.910906 5.259922 2.330750 6.416958 4.505497 0.000000 6.825322 8.030089 3.470405 3.953633 4.606170 2.166591 5.399175 3.430132 5.964483 6.453955 6.779743 1.095091 2.188270 8.208381 4.586953 5.866980 2.488599 4.338935 7.446123 0.000000 7.705312 8.037474 3.967662 3.468177 5.406242 3.434886 4.620729 2.170569 6.510552 5.953614 6.797325 2.189788 1.094759 8.966152 5.871241 4.601714 4.339883 2.496552 6.706668 2.525818 0.000000 2.138019 2.943130 5.131622 5.695902 3.878375 6.197962 5.300119 7.080093 2.775934 4.303144 3.082650 7.471810 7.862851 1.105327 4.063377 6.209829 6.174365 7.676471 4.734625 8.310660 8.926744 0.000000 2.136396 2.261323 5.524930 6.044792 4.224333 6.661194 5.524604 7.475985 2.917408 4.351105 2.934684 7.960183 8.322926 1.098520 4.464637 6.429149 6.645983 8.038460 4.659200 8.826636 9.400571 1.800335 0.000000 2.044555 3.829763 5.711824 6.573814 4.282911 6.562783 6.404216 7.966897 3.344330 5.464786 4.050461 7.941006 8.571408 1.101050 4.086266 7.414223 6.275908 8.699060 6.005248 8.655687 9.663215 1.808437 1.823501 0.000000 1.5562035 0.4369710 0.3454618 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5063 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.06D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.649253724739 -612.720531065338 -0.071277340599 -612.789348445587 -0.068817380249 -612.276521141085 0.512827304502 -612.822002058653 -0.545480917568 -612.862537399764 -0.040535341111 -612.867554635438 -0.005017235675 -612.867824879699 -0.000270244261 -612.867845507876 -0.000020628176 -612.867851168683 -0.000005660808 -612.867885292328 -0.000034123645 -612.867885367210 -0.000000074882 -612.867885445593 -0.000000078383 -612.867885548767 -0.000000103173 -612.867885561122 -0.000000012355 -612.867885561977 -0.000000000855 -612.867885562006 -0.000000000029 -612.867885562033 -0.000000000027 -612.867885562021 0.000000000012 -612.867885562 19 6.106799655242e+02 -3.069771315220e+03 1.025777589905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.00101201e-01 -1.42731034e-02 4.97493385e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002701382 -0.007496962 -0.000314278 0.062443675 0.025456722 -0.052331473 0.012683058 -0.017881820 -0.001890881 0.000593380 0.021400415 0.005062214 -0.030600402 -0.004609153 -0.000045262 0.000687817 -0.006343637 0.002211357 -0.031623111 -0.000362604 0.004971896 -0.001306565 0.005764944 0.004496097 0.008199788 0.006846867 0.006537120 0.029207499 0.002754232 0.004079824 -0.058218507 -0.025746793 0.043096160 -0.008656059 -0.006395144 -0.004534386 -0.010689783 0.002954296 -0.003308525 0.007888409 -0.012854728 0.000114211 0.003630151 0.000282505 -0.004197904 0.001394163 0.002305998 -0.003609491 0.001563469 -0.003308552 -0.000139730 0.000034995 0.003692622 0.001183089 -0.001055264 0.004116905 -0.000650952 -0.002435332 -0.002757394 -0.001684023 -0.004005648 0.002057781 -0.001069264 0.005926394 0.006347637 0.002704285 0.003631028 0.002057344 -0.001246396 0.008005463 0.001718518 0.000566313 0.062443675 0.015875977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.894070033033 -612.894079434727 -0.000009401694 -612.894078756933 0.000000677794 -612.894079501933 -0.000000745000 -612.894079512179 -0.000000010245 -612.894079516758 -0.000000004580 -612.894079516927 -0.000000000168 -612.894079516961 -0.000000000035 -612.894079516955 0.000000000007 -612.894079517 9 6.098635331894e+02 -3.033262419561e+03 1.008023459804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794082 -18.739759 -9.985362 -9.981568 -9.943525 -9.938915 -9.937799 -9.933313 -9.924811 -9.924334 -9.924166 -9.923392 -9.922447 -9.920511 -0.970890 -0.927518 -0.805629 -0.747789 -0.732818 -0.693715 -0.685417 -0.630393 -0.598430 -0.587159 -0.561895 -0.521468 -0.501487 -0.456759 -0.452380 -0.444798 -0.415081 -0.406622 -0.402198 -0.390990 -0.385257 -0.372184 -0.365532 -0.350914 -0.344300 -0.335389 -0.323033 -0.315926 -0.308379 -0.282807 -0.278748 -0.258183 -0.223606 -0.199274 -0.193244 -0.102769 -0.093281 -0.045716 0.006553 0.038359 0.068220 0.087242 0.094917 0.098969 0.103862 0.117163 0.121114 0.126264 0.147213 0.161241 0.173374 0.184068 0.185569 0.192190 0.204575 0.212416 0.222769 0.229264 0.232623 0.233696 0.243679 0.253325 0.262997 0.281566 0.288881 0.291721 0.298750 0.309282 0.326552 0.333078 0.334116 0.341668 0.348109 0.350742 0.359258 0.366198 0.375541 0.386240 0.391008 0.400217 0.406678 0.415229 0.419678 0.431483 0.453955 0.474333 0.481509 0.493715 0.502830 0.511824 0.526851 0.532963 0.560430 0.563972 0.584403 0.616466 0.620036 0.644910 0.708996 0.724750 0.731989 0.747148 0.750389 0.792336 0.813928 0.823624 0.838206 0.874485 0.887663 0.924400 0.928920 0.934514 0.953118 0.976275 1.013564 1.032077 1.034853 1.053254 1.063722 1.097620 1.121863 1.131259 1.170363 1.181018 1.223532 1.252069 1.286133 1.364750 1.405513 1.464786 1.704081 1.745407 22.230573 22.451968 22.513480 22.531715 22.555379 22.556464 22.586937 22.663658 22.674318 22.729339 22.753741 22.761676 41.547182 41.569699 29.116831 29.117375 15.955759 15.955925 15.954431 15.953957 15.958611 15.954203 15.955375 15.952806 15.953982 15.955622 15.954215 15.953730 2.492212 2.654608 1.498021 1.589136 1.611737 1.715060 1.656184 1.652012 1.686038 1.590856 1.427346 1.455415 1.436798 1.539093 1.302200 1.396766 1.270996 1.239944 1.366595 1.341350 1.555160 1.406174 1.101305 1.340892 1.244537 1.887233 1.556269 1.450082 1.511154 1.316305 1.759921 1.655434 1.365934 2.131275 2.034900 1.710769 1.536418 1.469643 1.603479 2.048119 1.959752 1.371068 1.212077 1.479961 1.565929 1.238912 1.127748 1.245349 1.346170 1.841018 1.448588 1.167586 1.150041 1.372679 1.544409 1.511929 1.524343 1.166720 1.311844 1.430184 1.649243 1.328557 1.232586 1.335240 1.905868 1.533313 1.457520 1.889120 2.385825 1.838212 1.702222 2.013299 1.727252 1.456455 1.809185 2.104686 1.795079 1.482589 1.558623 1.688161 1.534499 2.394221 1.961855 2.051993 2.108928 1.737965 1.775419 1.803705 2.149101 2.308547 1.632918 2.212340 2.334719 2.277844 2.267885 2.385850 2.443995 2.961468 2.415274 2.711769 2.426926 2.486901 2.574502 2.208471 2.499953 2.386506 2.505533 2.684729 2.976510 2.960961 2.854146 2.808635 2.892122 2.908424 2.949603 2.848597 2.896354 2.983941 2.564318 2.715110 2.695015 2.694168 2.708121 2.737060 3.104504 2.692557 2.730680 2.829325 2.864185 2.882371 5.207125 5.372745 57.416537 57.407707 57.393891 57.400153 57.410335 57.400782 57.390508 57.397795 57.405996 57.394855 57.394783 57.379522 105.842469 105.843150 6.098635331894D+02 PT2212.800S 2017-12-19T12:21:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.250658 -0.168525 0.351316 0.320229 -0.461772 -0.389139 -0.282657 -0.397224 0.214414 -0.284848 -0.018714 -0.249407 -0.252409 -0.528276 0.250040 0.223447 0.244146 0.242911 0.250540 0.235344 0.236260 0.222543 0.259854 0.232586 0.00000 -9.93892 -9.93780 -9.93331 -9.92481 -9.92433 -9.92417 -9.92339 -9.92245 -9.92051 -0.97089 -0.92752 -0.80563 -0.74779 -0.73282 -0.69372 -0.68542 -0.63039 -0.59843 -0.58716 -0.56190 -0.52147 -0.50149 -0.45676 -0.45238 -0.44480 -0.41508 -0.40662 -0.40220 -0.39099 -0.38526 -0.37218 -0.36553 -0.35091 -0.34430 -0.33539 -0.32303 -0.31593 -0.30838 -0.28281 -0.27875 -0.25818 -0.22361 -0.19927 -0.19324 -0.10277 -0.09328 -0.04572 0.00655 0.03836 0.06822 0.08724 0.09492 0.09897 0.10386 0.11716 0.12111 0.12626 0.14721 0.16124 0.17337 0.18407 0.18557 0.19219 0.20457 0.21242 0.22277 0.22926 0.23262 0.23370 0.24368 0.25332 0.26300 0.28157 0.28888 0.29172 0.29875 0.30928 0.32655 0.33308 0.33412 0.34167 0.34811 0.35074 0.35926 0.36620 0.37554 0.38624 0.39101 0.40022 0.40668 0.41523 0.41968 0.43148 0.45395 0.47433 0.48151 0.49372 0.50283 0.51182 0.52685 0.53296 0.56043 0.56397 0.58440 0.61647 0.62004 0.64491 0.70900 0.72475 0.73199 0.74715 0.75039 0.79234 0.81393 0.82362 0.83821 0.87449 0.88766 0.92440 0.92892 0.93451 0.95312 0.97627 1.01356 1.03208 1.03485 1.05325 1.06372 1.09762 1.12186 1.13126 1.17036 1.18102 1.22353 1.25207 1.28613 1.36475 1.40551 1.46479 1.70408 1.74541 22.23057 22.45197 22.51348 22.53172 22.55538 22.55646 22.58694 22.66366 22.67432 22.72934 22.75374 22.76168 41.54718 41.56970 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79408 -18.73976 -9.98536 -9.98157 -9.94352 -9.93892 -9.93780 -9.93331 -9.92481 -9.92433 -9.92417 -9.92339 -9.92245 -9.92051 -0.97089 -0.92752 -0.80563 -0.74779 -0.73282 -0.69372 -0.68542 -0.63039 -0.59843 -0.58716 -0.56190 -0.52147 -0.50149 -0.45676 -0.45238 -0.44480 -0.41508 -0.40662 -0.40220 -0.39099 -0.38526 -0.37218 -0.36553 -0.35091 -0.34430 -0.33539 -0.32303 -0.31593 -0.30838 -0.28281 -0.27875 -0.25818 -0.22361 -0.19927 -0.19324 -0.10277 -0.09328 -0.04572 0.00655 0.03836 0.06822 0.08724 0.09492 0.09897 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85941 0.94193 0.90413 1.01906 1.19089 1.21995 0.19277 0.39258 0.43374 1.13254 0.85916 0.97231 0.88170 1.06288 1.30386 0.99484 0.24663 0.42668 0.37780 1.17438 0.81382 0.75682 0.44939 0.91485 0.90897 0.77158 -0.08354 -0.32503 0.17699 1.17436 0.81384 0.75557 0.45418 0.92034 0.90168 0.78201 -0.08739 -0.34135 0.17896 1.17434 0.81391 0.74982 0.57449 0.90897 0.93890 0.77571 0.13714 0.18323 0.25214 1.17439 0.81400 0.75449 0.55720 0.92178 0.92484 0.76352 0.06946 0.17820 0.24427 1.17443 0.81393 0.75851 0.53447 0.93973 0.91688 0.74107 0.15723 0.11220 0.23410 1.17439 0.81399 0.75454 0.56362 0.91415 0.93435 0.76090 0.05715 0.19620 0.24490 1.17452 0.81381 0.77350 0.38417 0.85294 0.85618 0.79597 -0.05816 -0.03177 0.20880 1.17442 0.81396 0.75412 0.56346 0.92641 0.91888 0.75856 0.00194 0.13475 0.23503 1.17455 0.81385 0.78553 0.36650 0.86831 0.90235 0.73062 0.03410 0.07056 0.19127 1.17441 0.81412 0.75503 0.54353 0.93321 0.91694 0.75412 0.07126 0.05542 0.23110 1.17440 0.81413 0.75413 0.54005 0.94278 0.90483 0.76015 0.14149 -0.00625 0.22576 1.17438 0.81431 0.75213 0.68475 0.73506 0.99016 0.89712 0.09719 0.19918 0.16535 0.50999 0.25012 0.51592 0.27093 0.51607 0.24318 0.51630 0.24247 0.50975 0.25639 0.51546 0.24805 0.51533 0.24761 0.51269 0.27070 0.50617 0.21634 0.51422 0.25978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.286785 -0.258412 0.441773 0.447817 -0.508655 -0.402146 -0.382543 -0.414186 0.230056 -0.281524 0.062355 -0.249138 -0.251477 -0.509636 0.239883 0.213145 0.240745 0.241225 0.233860 0.236491 0.237055 0.216609 0.277488 0.225998 0.00000 -1.40413645e+00 -3.58254560e-01 4.06659200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5690 -0.9106 1.0336 3.8256 -75.5276 -74.3234 -83.8804 -7.0424 4.5752 1.5968 2.3828 3.5871 -5.9699 -7.0424 4.5752 1.5968 -37.7584 14.1071 -38.7074 -17.6000 -30.6066 -4.6795 15.0575 2.7109 -9.4061 -11.9312 -2734.7546 -834.3763 -172.3817 -98.2210 -66.6924 34.1653 -24.3778 -132.5704 -58.8119 -625.4210 -550.4830 -185.5908 -23.4416 -32.3844 10.6235 0 -612.8940795 6.804E-9 1.554E-5 1.7715849,2.666926,-4.4385109,-5.2358502,3.4015818,1.187179 C01 [X(C12H10O2)] -1.4041364 -0.3582546 0.4066592 @ -0.000001675 -0.000021187 0.000001625 0.000041279 0.000016725 -0.000004587 -0.000006194 -0.000027677 -0.000023453 -0.000006065 0.000024584 0.000005350 -0.000007402 0.000003867 0.000018178 0.000012994 0.000010681 0.000004667 -0.000008000 -0.000013314 -0.000008632 0.000010659 -0.000003600 -0.000000480 0.000006970 0.000061540 -0.000020297 0.000019837 -0.000009656 -0.000002214 -0.000063012 -0.000038569 0.000027197 -0.000009977 0.000012820 0.000000665 0.000001513 -0.000013681 -0.000006557 0.000006248 -0.000002074 -0.000001010 -0.000001361 -0.000000958 0.000008000 0.000001213 0.000002411 0.000001136 -0.000003204 0.000001087 -0.000000174 -0.000001614 -0.000001701 -0.000001434 -0.000002195 -0.000002999 0.000001973 0.000003885 0.000000185 -0.000002376 0.000003408 0.000003142 -0.000001113 -0.000000927 -0.000002584 -0.000005191 -0.000000754 -0.000001311 0.000007994 0.000004373 0.000002270 0.000000733 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,6,7,10,5,4,3,11,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:24OO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s2s9s10;s6;s8s12;s1;s5;s7;s6;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000233558 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,8,6,7,10,5,4,3,11,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:24OO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s2s9s10;s6;s8s12;s1;s5;s7;s6;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25666.inp" -scrdir="/scratch/" chk=000233558-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 000233558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000089 0.000035 0.021709 0.006265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.371148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.4813670403 160 376 160 49 49 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,6,7,10,5,4,3,11,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:24OO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s2s9s10;s6;s8s12;s1;s5;s7;s6;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834292 0.000000 3.738303 4.571279 0.000000 4.615124 4.580483 1.445407 0.000000 2.313701 3.711017 1.444828 2.580068 0.000000 4.681760 5.941391 1.435870 2.467096 2.439685 0.000000 4.582029 3.691268 2.565092 1.449553 3.130184 3.835239 0.000000 6.003205 5.945361 2.475190 1.431470 3.845945 2.802815 2.450172 0.000000 1.396874 2.411846 2.608163 3.271087 1.390210 3.802484 3.192812 4.685649 0.000000 3.836346 2.367717 3.196787 2.581769 3.127389 4.617827 1.379107 3.791072 2.578483 0.000000 2.495273 1.285255 3.315098 3.336418 2.592082 4.710087 2.606130 4.730645 1.492429 1.467708 0.000000 6.040623 7.023493 2.483332 2.858556 3.751745 1.399925 4.304346 2.435908 5.057770 5.370239 5.762529 0.000000 6.610684 7.029145 2.872906 2.479077 4.311988 2.441676 3.760415 1.400582 5.424632 5.035090 5.775073 1.422505 0.000000 1.482444 2.775153 5.038002 5.731872 3.665520 6.061894 5.418703 7.149121 2.516992 4.409526 3.002453 7.397786 7.878518 0.000000 2.343310 4.463001 2.145928 3.503473 1.099219 2.539118 4.211640 4.615638 2.068114 4.202647 3.493447 3.938344 4.804234 3.744275 0.000000 5.647356 4.435873 3.490873 2.142284 4.212498 4.606681 1.099985 2.544626 4.268916 2.091659 3.511925 4.797715 3.945127 6.396209 5.281610 0.000000 4.548604 6.291495 2.179710 3.456092 2.603655 1.096123 4.732627 3.898933 3.977064 5.322907 5.138395 2.162008 3.434341 5.951840 2.217939 5.592086 0.000000 6.767530 6.292465 3.461474 2.175925 4.743873 3.899329 2.617741 1.096522 5.397373 3.987039 5.166576 3.431366 2.163954 7.807186 5.601158 2.227732 4.995447 0.000000 4.605408 2.475238 4.276572 3.507993 4.201415 5.684624 2.114216 4.542232 3.491401 1.098569 2.120873 6.353737 5.872514 4.910907 5.259922 2.330750 6.416958 4.505497 0.000000 6.825321 8.030089 3.470405 3.953633 4.606170 2.166591 5.399175 3.430132 5.964483 6.453955 6.779743 1.095091 2.188270 8.208381 4.586953 5.866980 2.488598 4.338934 7.446123 0.000000 7.705312 8.037474 3.967663 3.468177 5.406243 3.434886 4.620730 2.170569 6.510552 5.953614 6.797325 2.189788 1.094759 8.966152 5.871240 4.601714 4.339882 2.496551 6.706668 2.525818 0.000000 2.138019 2.943130 5.131621 5.695902 3.878375 6.197962 5.300118 7.080093 2.775934 4.303144 3.082650 7.471810 7.862851 1.105328 4.063377 6.209829 6.174365 7.676471 4.734625 8.310660 8.926744 0.000000 2.136396 2.261323 5.524930 6.044792 4.224333 6.661195 5.524604 7.475986 2.917408 4.351105 2.934685 7.960183 8.322926 1.098520 4.464637 6.429148 6.645984 8.038461 4.659199 8.826637 9.400572 1.800336 0.000000 2.044556 3.829764 5.711823 6.573814 4.282911 6.562783 6.404216 7.966897 3.344330 5.464786 4.050461 7.941005 8.571408 1.101050 4.086266 7.414223 6.275908 8.699060 6.005247 8.655686 9.663215 1.808437 1.823501 0.000000 C12H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,8,6,7,10,5,4,3,11,9,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:24OO1C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s7;s2s9s10;s6;s8s12;s1;s5;s7;s6;s8;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5562034 0.4369710 0.3454618 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= 5460 NPrTT= 28290 LenC2= 5063 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.06D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.690623471588 -612.687893775153 0.002729696436 -612.544237959991 0.143655815161 -612.693006595472 -0.148768635480 -612.864011373824 -0.171004778353 -612.886054455650 -0.022043081826 -612.892769327027 -0.006714871377 -612.893928500824 -0.001159173797 -612.894093391249 -0.000164890426 -612.894116421921 -0.000023030671 -612.894121629431 -0.000005207510 -612.894066871866 0.000054757564 -612.894065659518 0.000001212348 -612.894067155112 -0.000001495594 -612.894067130197 0.000000024915 -612.894067208279 -0.000000078082 -612.894067211204 -0.000000002924 -612.894067211276 -0.000000000072 -612.894067211307 -0.000000000031 -612.894067211305 0.000000000002 -612.894067211 20 6.098636236880e+02 -3.033262633690e+03 1.008023575750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 1.33D+03 1.77D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 4.97D+02 3.20D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 2.42D+00 1.37D-01. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 9.76D-04 3.15D-03. 55 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 1.35D-07 5.06D-05. 9 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 1.44D-11 5.67D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 3.10D-15 6.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.160 10.844 144.307 -2.487 2.838 59.100 685.183 69.952 319.300 -25.877 6.809 91.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969.700S 2017-12-19T12:25:16.000+01:00 -18.79408 -18.73975 -9.98536 -9.98155 -9.94353 -9.93892 -9.93780 -9.93331 -9.92482 -9.92431 -9.92417 -9.92340 -9.92246 -9.92051 -0.97089 -0.92752 -0.80563 -0.74779 -0.73282 -0.69371 -0.68542 -0.63039 -0.59843 -0.58716 -0.56190 -0.52147 -0.50149 -0.45676 -0.45238 -0.44480 -0.41508 -0.40662 -0.40220 -0.39099 -0.38525 -0.37218 -0.36553 -0.35091 -0.34430 -0.33539 -0.32303 -0.31593 -0.30838 -0.28281 -0.27874 -0.25818 -0.22361 -0.19927 -0.19324 -0.10277 -0.09328 -0.04572 0.00655 0.03837 0.06823 0.08726 0.09491 0.09897 0.10386 0.11717 0.12111 0.12626 0.14721 0.16125 0.17338 0.18406 0.18558 0.19218 0.20456 0.21239 0.22278 0.22927 0.23264 0.23368 0.24365 0.25331 0.26299 0.28154 0.28885 0.29175 0.29875 0.30928 0.32655 0.33313 0.33410 0.34168 0.34810 0.35077 0.35926 0.36618 0.37551 0.38620 0.39103 0.40020 0.40666 0.41522 0.41965 0.43145 0.45399 0.47431 0.48152 0.49373 0.50285 0.51187 0.52685 0.53299 0.56045 0.56400 0.58441 0.61648 0.62006 0.64491 0.70899 0.72477 0.73200 0.74714 0.75036 0.79236 0.81394 0.82365 0.83823 0.87450 0.88766 0.92442 0.92890 0.93454 0.95312 0.97631 1.01357 1.03210 1.03487 1.05320 1.06373 1.09759 1.12183 1.13125 1.17034 1.18101 1.22355 1.25207 1.28612 1.36473 1.40548 1.46477 1.70409 1.74541 22.23058 22.45197 22.51348 22.53172 22.55538 22.55646 22.58694 22.66366 22.67432 22.72934 22.75375 22.76167 41.54719 41.56970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.286824 -0.258411 0.441649 0.447759 -0.508661 -0.402102 -0.382468 -0.414155 0.230120 -0.281492 0.062358 -0.249120 -0.251484 -0.509621 0.239833 0.213129 0.240760 0.241226 0.233852 0.236490 0.237073 0.216605 0.277483 0.226000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.286824 -0.258411 0.441649 0.447759 -0.268828 -0.161342 -0.169338 -0.172929 0.230120 -0.047640 0.062358 -0.012630 -0.014411 0.210466 0.00000 -1.34690003e+00 -3.35448352e-01 5.81831614e-01 2.61159860e+02 1.08435765e+01 1.44307091e+02 -2.48735617e+00 2.83846884e+00 5.90998173e+01 -8.6408 -3.5307 0.0001 0.0004 0.0007 5.8121 48.1584 54.2452 86.6360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1148 54.1980 86.6225 139.9100 172.1451 228.6600 279.1152 319.9354 330.2868 341.8986 361.7854 371.9300 423.1785 500.9080 521.8744 570.5685 585.1675 631.5513 685.7707 714.0193 747.4783 764.8706 778.3238 779.8354 850.9873 879.6166 887.1590 930.8432 945.9703 966.2600 993.2794 1012.6348 1044.1808 1089.0679 1102.1573 1121.1778 1153.0807 1173.7567 1184.4340 1237.3855 1259.2450 1282.2628 1302.7372 1387.2790 1405.8403 1411.7895 1425.2083 1441.0025 1451.8621 1471.8546 1482.9314 1511.2419 1547.0073 1603.3717 1609.7541 1627.8139 2994.7273 3089.1246 3104.0296 3106.6577 3123.9800 3126.6358 3129.7678 3146.3743 3147.7813 3167.9893 4.4613 2.3647 2.3061 2.1482 3.8142 3.5955 5.0950 5.3724 5.6468 3.7269 6.2648 5.0718 3.2649 3.8077 6.3017 3.0904 5.6374 6.3057 6.1033 2.4133 5.1180 1.3966 4.4100 3.6701 1.6050 5.9312 1.5833 1.5241 5.8348 1.4115 1.3604 1.3437 2.4269 3.3515 1.2322 1.9504 1.5564 1.5484 1.2327 1.9632 1.8354 1.8133 1.9289 1.9249 1.7001 3.1451 1.3501 2.4885 1.0933 1.1121 2.2132 4.7024 7.1188 6.2948 5.7840 7.2944 1.0328 1.0859 1.0997 1.0872 1.0875 1.0911 1.0890 1.1048 1.0938 1.1006 0.0061 0.0041 0.0102 0.0248 0.0666 0.1108 0.2339 0.3240 0.3629 0.2567 0.4831 0.4134 0.3445 0.5629 1.0112 0.5928 1.1373 1.4818 1.6911 0.7249 1.6848 0.4814 1.5740 1.3150 0.6848 2.7038 0.7342 0.7780 3.0763 0.7765 0.7908 0.8118 1.5590 2.3420 0.8819 1.4445 1.2192 1.2568 1.0189 1.7710 1.7147 1.7566 1.9288 2.1827 1.9797 3.6934 1.6157 3.0445 1.3578 1.4194 2.8676 6.3276 10.0378 9.5346 8.8307 11.3881 5.4574 6.1054 6.2428 6.1824 6.2529 6.2846 6.2849 6.4439 6.3855 6.5080 5.6019 6.0866 0.5119 6.2658 2.8644 3.0876 3.3786 1.6254 5.8943 5.7215 1.3184 0.8062 6.3998 12.8950 4.6228 0.9061 10.7759 12.1486 1.6494 1.9839 5.8311 59.6686 0.7634 3.0551 23.7560 6.6388 34.0345 11.4544 8.6548 13.1336 0.5674 0.5428 11.3408 100.6610 9.0714 29.7831 35.4621 64.3885 50.5398 87.6870 53.0171 11.4175 22.7981 8.9971 8.0152 1.2908 100.4932 31.0261 15.6901 53.8212 13.7240 205.5313 28.4651 37.9922 6.5791 65.5068 87.9636 9.9811 42.5214 3.2231 4.2338 17.1178 0.8806 6.9818 22.5740 29.7515 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.02 0.00 -0.07 0.06 0.02 0.33 -0.01 0.00 0.03 -0.02 0.01 -0.08 -0.01 0.02 0.02 0.00 -0.01 0.12 -0.03 0.02 -0.15 -0.02 0.00 -0.11 0.00 0.01 0.00 -0.02 0.02 -0.07 0.01 0.02 0.11 0.00 -0.02 0.10 -0.02 -0.01 -0.02 0.06 -0.07 -0.23 0.00 0.02 0.01 -0.04 0.03 -0.26 0.01 -0.02 0.20 -0.03 0.01 -0.20 -0.03 0.02 -0.10 0.00 -0.03 0.18 -0.02 -0.02 -0.04 0.21 0.21 -0.32 0.14 -0.30 -0.44 -0.10 -0.15 -0.04 -0.01 -0.02 0.13 -0.03 -0.03 -0.09 -0.01 0.00 0.04 0.00 0.00 0.03 -0.01 -0.01 0.08 -0.01 0.00 -0.02 0.01 -0.01 0.08 0.00 0.01 -0.02 -0.01 -0.02 0.07 0.01 -0.02 0.07 -0.01 -0.02 0.01 -0.01 0.02 -0.08 -0.01 0.02 -0.09 0.09 0.08 -0.17 -0.02 -0.02 0.11 0.01 -0.01 0.12 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.02 0.10 -0.02 0.02 -0.13 -0.01 0.03 -0.14 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