Gaussian 09 GINC-KIMIK2064 CBGUSER 000079352 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,11,10,8,7,9,13,4,3,5,6,2,1/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;s1s5;s4;s3;s6s7;s4;s8;s10s11;s2s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4175.inp" -scrdir="/scratch/" chk=000079352.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000079352 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 7 7 8 8 9 10 10 11 11 12 13 14 14 14 6 14 13 4 5 8 7 10 6 13 9 9 15 11 16 17 12 18 12 19 20 21 22 23 24 1.3637 1.4257 1.2296 1.4152 1.4043 1.4045 1.4045 1.4043 1.395 1.4627 1.3917 1.395 1.0882 1.3952 1.0853 1.0868 1.3951 1.0881 1.3917 1.0862 1.0861 1.1005 1.0935 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 7 3 3 6 1 1 5 4 4 9 3 3 11 6 6 7 4 4 12 8 8 12 10 10 11 2 2 5 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 8 8 7 10 10 6 13 13 5 9 9 9 15 15 11 16 16 7 17 17 12 18 18 12 19 19 11 20 20 5 21 21 22 23 24 23 24 24 116.9822 119.2806 119.2776 121.4418 119.2686 119.2765 121.4548 120.6775 121.5475 117.775 121.1267 118.8266 120.0467 120.6752 120.5306 118.7942 120.6708 122.8527 116.4676 120.0514 120.4457 119.5029 120.6791 120.5331 118.7878 120.0468 119.9903 119.9624 120.0491 119.9437 120.0072 122.7687 119.2687 117.9607 108.2386 110.2707 111.1139 108.6063 108.6095 109.9334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 10 10 3 3 7 7 3 3 13 13 3 3 6 6 1 1 5 5 4 4 15 15 3 3 16 16 4 4 18 18 8 8 19 19 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 6 6 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 6 6 6 6 13 13 13 13 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 5 9 22 23 24 7 10 7 10 6 13 6 13 11 16 11 16 9 15 9 15 12 18 12 18 1 9 1 9 2 21 2 21 7 17 7 17 6 17 6 17 12 19 12 19 11 20 11 20 10 20 10 20 90.0026 -89.9683 -175.6553 65.6707 -56.484 0.0013 -179.9996 -179.9999 -0.0008 -0.0025 -179.9511 179.9987 0.0501 -0.0019 -178.8788 179.9968 1.12 -0.0038 -179.9885 179.9972 0.0125 0.0073 179.9817 -179.9937 -0.0192 -179.9645 0.0061 -0.014 179.9566 -150.0301 30.4765 30.0199 -149.4735 179.9628 -0.0658 -0.0085 179.9629 0.0074 -179.9643 179.9924 0.0207 -0.0016 -179.7478 178.9444 -0.8018 -0.0109 179.9358 -179.9858 -0.0391 0.008 -179.9387 179.7543 -0.1924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5129 LenP2D= 17965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.93D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00832 0.01253 0.01807 0.01989 0.02006 0.02057 0.02068 0.02089 0.02093 0.02120 0.02160 0.02165 0.02172 0.02177 0.02210 0.02258 0.04590 0.07068 0.10355 0.10890 0.13222 0.15589 0.15851 0.15984 0.15998 0.16007 0.16027 0.16068 0.16135 0.16775 0.20698 0.21997 0.22350 0.22716 0.23044 0.24415 0.24754 0.25896 0.29071 0.33866 0.34231 0.34305 0.34442 0.34989 0.35029 0.35166 0.35249 0.35278 0.35400 0.36816 0.37262 0.38756 0.41523 0.42541 0.43501 0.44109 0.45119 0.45445 0.45752 0.46470 0.46977 0.49999 0.52632 0.86605 0.88066 RFO step: Lambda=-1.66446537D-06. 1 2 3 0.00177772 0.00000286 0.00000000 0.00000239 0.00000044 0.00000044 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 2.61966 2.78926 2.39920 2.73697 2.77639 2.71326 2.71407 2.70402 2.69895 2.78600 2.71023 2.61849 2.07147 2.64663 2.06578 2.06673 2.63881 2.07203 2.69397 2.07048 2.06894 2.10073 2.08029 2.09013 2.07968 2.13584 2.08807 2.04230 2.15281 2.08013 2.10252 2.10053 2.05841 2.06704 2.14610 2.22830 1.94684 2.10804 2.11284 2.07512 2.09458 2.11987 2.10651 2.05658 2.10704 2.04564 2.13005 2.11077 2.06967 2.10274 2.11144 2.08404 2.08770 2.07934 2.10670 2.09712 2.20945 2.06015 2.01090 1.82166 1.92538 1.91865 1.92835 1.95554 1.91275 0.54016 -2.59869 2.65696 0.58535 -1.52598 0.02090 -3.12255 -3.12505 0.01468 -0.13364 2.84961 3.01261 -0.28733 -0.00732 3.11101 3.12973 -0.03512 0.06179 -3.11824 -3.07794 0.02521 -0.00874 3.13812 3.13097 -0.00536 -2.96936 0.16927 0.33826 -2.80630 -2.82174 0.23910 0.15305 -3.06930 3.04795 -0.06169 -0.09112 3.08242 -0.02847 3.07960 -3.13119 -0.02312 -0.00624 3.13044 -3.12522 0.01146 -0.00505 -3.13904 3.13118 -0.00281 0.01261 -3.13655 -3.12406 0.00996 -0.00028 -0.00014 0.00025 0.00002 -0.00023 0.00003 0.00013 -0.00004 -0.00018 -0.00008 0.00011 -0.00008 0.00003 -0.00010 0.00003 0.00003 -0.00004 0.00002 0.00007 0.00001 0.00000 0.00011 -0.00001 0.00006 0.00001 -0.00019 -0.00004 0.00007 -0.00003 -0.00003 -0.00007 0.00010 0.00013 0.00014 -0.00027 -0.00040 0.00039 0.00001 0.00003 -0.00006 0.00002 -0.00003 -0.00014 0.00016 -0.00010 -0.00003 0.00013 0.00002 -0.00006 0.00004 -0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00012 0.00016 -0.00002 0.00004 -0.00007 0.00007 0.00003 -0.00005 -0.00002 -0.00013 -0.00016 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00005 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00003 -0.00008 -0.00005 -0.00016 0.00001 -0.00014 0.00003 0.00004 0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00079 -0.00058 0.00039 0.00013 -0.00027 0.00000 0.00018 -0.00011 -0.00007 0.00005 0.00025 -0.00014 0.00005 0.00004 0.00003 0.00008 0.00004 0.00005 -0.00001 0.00003 0.00001 0.00010 0.00008 0.00006 0.00000 0.00029 0.00003 0.00005 -0.00008 -0.00022 -0.00009 0.00032 0.00023 0.00048 -0.00078 -0.00001 0.00023 -0.00023 0.00016 -0.00004 -0.00011 0.00001 -0.00023 0.00022 -0.00004 -0.00016 0.00019 0.00007 -0.00013 0.00005 -0.00006 -0.00008 0.00013 0.00003 -0.00011 0.00009 0.00015 0.00006 -0.00018 0.00024 0.00012 0.00014 -0.00029 -0.00018 -0.00002 -0.00400 -0.00333 -0.00364 -0.00350 -0.00364 -0.00079 -0.00041 -0.00107 -0.00069 0.00016 -0.00044 0.00046 -0.00014 0.00063 0.00103 0.00034 0.00074 0.00059 0.00070 0.00021 0.00032 0.00025 0.00024 0.00064 0.00063 0.00137 0.00065 0.00187 0.00115 0.00277 0.00321 0.00224 0.00268 -0.00147 -0.00103 -0.00086 -0.00041 0.00023 -0.00024 0.00012 -0.00035 -0.00012 0.00001 -0.00051 -0.00038 0.00028 0.00010 0.00028 0.00010 -0.00034 -0.00016 -0.00047 -0.00030 -0.00007 0.00025 0.00013 -0.00004 -0.00022 0.00022 0.00015 -0.00006 0.00014 -0.00023 0.00021 -0.00026 0.00007 -0.00032 0.00002 0.00005 -0.00021 0.00004 0.00014 0.00000 -0.00001 0.00014 -0.00002 0.00011 -0.00016 0.00009 -0.00009 0.00004 0.00004 0.00001 -0.00011 0.00010 0.00015 -0.00052 0.00020 -0.00019 0.00022 -0.00003 0.00017 -0.00045 0.00031 0.00001 -0.00087 0.00086 -0.00017 -0.00052 0.00070 0.00007 -0.00039 0.00032 -0.00008 0.00023 -0.00015 0.00007 0.00013 -0.00021 0.00016 0.00022 -0.00031 -0.00001 -0.00075 0.00039 0.00040 -0.00023 0.00019 0.00194 0.00105 0.00110 0.00102 0.00102 -0.00033 -0.00020 -0.00112 -0.00099 0.00058 -0.00055 0.00142 0.00030 0.00087 0.00097 0.00004 0.00015 -0.00025 0.00073 -0.00038 0.00059 0.00046 0.00018 0.00060 0.00031 -0.00122 -0.00026 0.00003 0.00099 -0.00667 -0.00552 -0.00786 -0.00671 0.00052 -0.00004 -0.00030 -0.00086 0.00058 0.00115 -0.00039 0.00017 -0.00021 -0.00013 -0.00029 -0.00020 0.00023 -0.00010 0.00051 0.00019 -0.00036 -0.00003 -0.00044 -0.00012 -0.00086 -0.00033 0.00052 0.00009 -0.00049 0.00022 0.00033 -0.00017 0.00007 -0.00018 0.00046 -0.00040 0.00012 -0.00029 0.00005 0.00012 -0.00016 0.00008 0.00013 0.00003 0.00001 0.00024 0.00006 0.00017 -0.00016 0.00038 -0.00005 0.00009 -0.00004 -0.00021 -0.00020 0.00041 0.00038 -0.00005 -0.00058 -0.00019 0.00045 -0.00025 0.00033 -0.00049 0.00020 0.00002 -0.00110 0.00109 -0.00021 -0.00068 0.00089 0.00014 -0.00051 0.00038 -0.00013 0.00015 -0.00002 0.00010 0.00002 -0.00012 0.00031 0.00029 -0.00049 0.00023 -0.00064 0.00052 0.00011 -0.00041 0.00017 -0.00206 -0.00228 -0.00253 -0.00248 -0.00262 -0.00112 -0.00060 -0.00219 -0.00167 0.00074 -0.00099 0.00188 0.00015 0.00149 0.00200 0.00038 0.00089 0.00034 0.00143 -0.00017 0.00091 0.00071 0.00042 0.00123 0.00095 0.00015 0.00039 0.00190 0.00214 -0.00390 -0.00231 -0.00562 -0.00403 -0.00095 -0.00107 -0.00116 -0.00127 0.00081 0.00090 -0.00027 -0.00018 -0.00033 -0.00012 -0.00080 -0.00058 0.00051 0.00000 0.00080 0.00029 -0.00070 -0.00020 -0.00092 -0.00041 2.61880 2.78893 2.39972 2.73706 2.77590 2.71348 2.71439 2.70385 2.69902 2.78582 2.71069 2.61809 2.07159 2.64635 2.06583 2.06685 2.63864 2.07211 2.69410 2.07051 2.06895 2.10097 2.08034 2.09030 2.07952 2.13622 2.08802 2.04239 2.15277 2.07991 2.10233 2.10095 2.05879 2.06699 2.14552 2.22811 1.94729 2.10778 2.11317 2.07463 2.09478 2.11989 2.10541 2.05767 2.10684 2.04496 2.13093 2.11091 2.06915 2.10311 2.11131 2.08419 2.08768 2.07945 2.10672 2.09700 2.20975 2.06044 2.01041 1.82189 1.92474 1.91918 1.92846 1.95513 1.91292 0.53810 -2.60098 2.65442 0.58287 -1.52860 0.01978 -3.12315 -3.12725 0.01301 -0.13290 2.84862 3.01449 -0.28717 -0.00583 3.11301 3.13011 -0.03424 0.06214 -3.11681 -3.07811 0.02612 -0.00803 3.13854 3.13221 -0.00441 -2.96921 0.16966 0.34016 -2.80415 -2.82564 0.23679 0.14743 -3.07333 3.04700 -0.06276 -0.09228 3.08115 -0.02765 3.08051 -3.13146 -0.02330 -0.00658 3.13032 -3.12602 0.01088 -0.00455 -3.13904 3.13197 -0.00252 0.01190 -3.13675 -3.12498 0.00955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000405 0.000096 0.008227 0.001778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.027939e-06 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 7 7 8 8 9 10 10 11 11 12 13 14 14 14 6 14 13 4 5 8 7 10 6 13 9 9 15 11 16 17 12 18 12 19 20 21 22 23 24 1.3863 1.476 1.2696 1.4483 1.4692 1.4358 1.4362 1.4309 1.4282 1.4743 1.4342 1.3856 1.0962 1.4005 1.0932 1.0937 1.3964 1.0965 1.4256 1.0957 1.0948 1.1117 1.1008 1.106 1.1005 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 6 4 4 5 3 3 7 3 3 6 1 1 5 4 4 9 3 3 11 6 6 7 4 4 12 8 8 12 10 10 11 2 2 5 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 8 8 7 10 10 6 13 13 5 9 9 9 15 15 11 16 16 7 17 17 12 18 18 12 19 19 11 20 20 5 21 21 22 23 24 23 24 24 122.3747 119.6375 117.0152 123.3468 119.1824 120.4658 120.3517 117.9384 118.4327 122.9627 127.6724 111.5458 120.7816 121.057 118.8955 120.0108 121.4594 120.6941 117.8336 120.7246 117.2064 122.0426 120.9381 118.5832 120.478 120.9768 119.4064 119.6162 119.1376 120.7048 120.1561 126.5921 118.0382 115.216 104.3733 110.3163 109.9308 110.4863 112.0443 109.5923 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 6 6 6 5 5 8 8 4 4 8 8 4 4 5 5 3 3 10 10 3 3 7 7 3 3 13 13 3 3 6 6 1 1 5 5 4 4 15 15 3 3 16 16 4 4 18 18 8 8 19 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 6 6 14 14 14 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 10 10 10 10 6 6 6 6 13 13 13 13 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 5 9 22 23 24 7 10 7 10 6 13 6 13 11 16 11 16 9 15 9 15 12 18 12 18 1 9 1 9 2 21 2 21 7 17 7 17 6 17 6 17 12 19 12 19 11 20 11 20 10 20 10 30.9489 -148.8942 152.2325 33.5383 -87.4324 1.1978 -178.9089 -179.0523 0.841 -7.6571 163.2707 172.6096 -16.4626 -0.4197 178.2478 179.3201 -2.0124 3.5406 -178.662 -176.3529 1.4445 -0.5005 179.801 179.3916 -0.3069 -170.1316 9.6986 19.3809 -160.7889 -161.6738 13.6993 8.7693 -175.8577 174.6346 -3.5348 -5.2209 176.6097 -1.631 176.4484 -179.404 -1.3247 -0.3577 179.3608 -179.062 0.6566 -0.2896 -179.8537 179.4032 -0.1609 0.7223 -179.7112 -178.9957 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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:14,12,11,10,8,7,9,13,4,3,5,6,2,1/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;s1s5;s4;s3;s6s7;s4;s8;s10s11;s2s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615173 0.000000 3.684272 3.583592 0.000000 4.171980 4.765427 1.415246 0.000000 2.402621 2.366127 1.404336 2.432937 0.000000 1.363682 2.846369 2.432569 2.808485 1.395041 0.000000 3.649768 5.004094 2.432957 1.404531 2.788771 2.413969 0.000000 4.852439 4.049424 1.404490 2.433033 2.449993 3.723707 3.712318 0.000000 2.372020 4.219478 2.808362 2.432687 2.413935 1.391675 1.395013 4.212782 0.000000 5.576289 5.986707 2.432878 1.404326 3.712068 4.212739 2.450175 2.788851 3.723756 0.000000 6.095521 5.435893 2.432758 2.808513 3.723772 4.865270 4.212971 1.395196 5.060434 2.414026 0.000000 6.397019 6.265040 2.808458 2.432642 4.212724 5.060360 3.723919 2.414071 4.865270 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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 -18.77405 -18.75242 -9.97571 -9.97169 -9.94321 -9.92799 -9.92306 -9.92221 -9.91594 -9.91473 -9.91395 -9.91383 -9.91222 -9.91194 -0.98622 -0.96118 -0.82326 -0.76769 -0.73170 -0.69862 -0.67410 -0.64238 -0.59782 -0.58063 -0.56051 -0.51942 -0.49215 -0.48110 -0.46329 -0.43037 -0.42576 -0.41800 -0.40824 -0.39716 -0.39559 -0.37854 -0.37437 -0.35895 -0.35299 -0.34175 -0.32239 -0.31442 -0.31325 -0.28586 -0.26778 -0.23284 -0.23011 -0.20442 -0.18597 -0.10205 -0.06041 -0.04694 0.00032 0.04322 0.06937 0.08734 0.10324 0.11169 0.11662 0.12149 0.13073 0.13708 0.15034 0.16170 0.16959 0.17666 0.18485 0.19308 0.20159 0.20441 0.21728 0.23283 0.23706 0.25259 0.25567 0.26714 0.27036 0.29016 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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 1.13216 0.85958 0.93144 0.89181 1.00387 1.39200 1.09248 0.17163 0.46303 0.30893 1.13251 0.85915 0.97836 0.85872 1.04882 1.31941 1.00870 0.21983 0.41340 0.31872 1.17426 0.81367 0.75626 0.42496 0.93556 0.93628 0.78000 -0.08851 -0.20877 0.19727 1.17425 0.81376 0.75876 0.38838 0.94103 0.92833 0.78839 -0.11975 -0.31759 0.19638 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-74.1158 -84.3882 -7.6479 -8.3218 -2.8390 1.6930 4.2897 -5.9827 -7.6479 -8.3218 -2.8390 33.7291 15.7303 -7.8761 24.9243 22.2420 27.0419 -7.9158 -1.9106 2.2604 1.9420 -2224.0653 -885.4073 -164.1042 -58.9218 -56.2201 -33.5978 -18.4930 16.2940 6.7399 -573.1664 -463.5622 -197.7001 -9.1453 -4.6016 5.0042 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:14,12,11,10,8,7,9,13,4,3,5,6,2,1/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;s1s5;s4;s3;s6s7;s4;s8;s10s11;s2s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029763 0.000000 3.805130 3.714486 0.000000 4.229329 4.912000 1.448343 0.000000 2.526177 2.452954 1.469205 2.522065 0.000000 1.386265 3.018256 2.482870 2.859541 1.428225 0.000000 3.628867 5.151242 2.487761 1.436223 2.875386 2.451034 0.000000 5.056611 4.238215 1.435794 2.459339 2.557195 3.821413 3.776302 0.000000 2.332150 4.394342 2.859318 2.456846 2.488631 1.434191 1.385645 4.292272 0.000000 5.655064 6.162436 2.499349 1.430906 3.835810 4.289525 2.487396 2.826452 3.757621 0.000000 6.267073 5.620970 2.474258 2.826236 3.835702 4.953694 4.262390 1.400538 5.118916 2.433265 0.000000 6.532145 6.465564 2.883619 2.460065 4.352245 5.156153 3.768589 2.459482 4.915595 1.396396 1.425585 0.000000 3.105619 1.269602 2.528774 3.837760 1.474289 2.550422 4.319988 2.983450 3.835900 5.012335 4.375334 5.237040 0.000000 1.476013 2.784608 4.505226 5.229506 3.116718 2.508302 4.868850 5.514974 3.672730 6.628345 6.826374 7.320817 3.152161 0.000000 4.484660 6.217026 3.476582 2.187655 3.971207 3.445642 1.096175 4.644872 2.154302 2.703129 4.885179 4.095647 5.410572 5.782795 0.000000 5.280876 3.863126 2.204290 3.464770 2.816381 4.219526 4.681806 1.093166 4.974954 3.918548 2.141542 3.433008 2.683963 5.475911 5.623571 0.000000 2.464723 5.044674 3.951956 3.460761 3.455052 2.165009 2.173509 5.385003 1.093666 4.656092 6.189717 5.896686 4.690727 3.849539 2.514346 6.048650 0.000000 6.211292 7.065029 3.482048 2.179681 4.700171 4.902604 2.695457 3.922806 4.076169 1.096469 3.435322 2.169180 5.968750 7.299086 2.446116 5.014975 4.792675 0.000000 7.199959 6.228022 3.460258 3.921819 4.715574 5.929924 5.357917 2.160751 6.189484 3.424104 1.095652 2.185528 5.014687 7.635978 5.963366 2.448964 7.266918 4.340590 0.000000 7.600930 7.533393 3.978383 3.456163 5.447065 6.223626 4.655470 3.447063 5.887529 2.170225 2.190687 1.094838 6.303224 8.403177 4.796913 4.325052 6.819142 2.511578 2.517068 0.000000 4.187395 2.043167 2.676695 4.109638 2.192207 3.503859 4.899989 2.545645 4.670520 5.050516 3.877147 4.970988 1.111661 4.143960 5.971871 1.896326 5.615014 6.093820 4.313388 5.971917 0.000000 2.048699 3.795241 5.480070 6.055936 4.135710 3.305343 5.505479 6.549050 4.219546 7.452454 7.827076 8.236779 4.250424 1.100840 6.306084 6.548508 4.123550 8.031365 8.661801 9.305830 5.240271 0.000000 2.129696 2.990007 4.207363 5.017914 2.973328 2.682207 4.858290 5.069233 3.853252 6.336258 6.348987 6.911746 3.037701 1.106049 5.804245 4.979407 4.202500 7.061994 7.099218 7.972050 3.852725 1.813135 0.000000 2.120664 2.088225 4.759424 5.671477 3.301367 3.009748 5.460344 5.620282 4.316406 7.063323 6.995464 7.637577 2.859109 1.100521 6.432906 5.416635 4.582774 7.816256 7.726617 8.731099 3.808816 1.825486 1.803005 0.000000 1.3696304 0.5061879 0.3842117 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= 158 158 158 158 158 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 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= 5111 LenP2D= 17817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.45D-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 -612.673790245012 -612.738922833601 -0.065132588589 -612.796052218803 -0.057129385202 -610.913699368318 1.882352850485 -612.707137668905 -1.793438300587 -612.865771241086 -0.158633572181 -612.879773036112 -0.014001795026 -612.881853416400 -0.002080380288 -612.882014743730 -0.000161327330 -612.882032218415 -0.000017474685 -612.882128962667 -0.000096744252 -612.882128469383 0.000000493283 -612.882129405352 -0.000000935969 -612.882129434849 -0.000000029498 -612.882129471588 -0.000000036738 -612.882129474513 -0.000000002925 -612.882129474595 -0.000000000082 -612.882129474611 -0.000000000016 -612.882129474624 -0.000000000014 -612.882129475 19 6.109519725571e+02 -3.094273415629e+03 1.037865021199e+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. 1.08974357e+00 8.44336795e-01 1.04485778e+00 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 -0.019235811 0.003260847 -0.023189450 -0.040742617 -0.020200086 -0.018581435 0.000257545 -0.008217458 0.002903792 0.008158182 0.008236441 0.000513848 -0.017047417 -0.007678404 0.001346217 0.005156333 -0.005116804 0.000653213 -0.016702945 0.014078888 -0.002600810 0.020809879 -0.017243528 0.001268744 0.016265707 0.026586295 -0.000219632 0.022178617 0.000180434 0.001009774 -0.010525411 -0.019108170 0.001058925 0.010762362 0.023610625 -0.001003083 0.021361377 0.000893716 0.008971339 -0.010708344 0.001240386 0.011344438 0.004280206 0.003917026 -0.000375213 -0.006022320 -0.003482419 -0.000614656 -0.005524535 0.002470486 -0.000748591 -0.000086482 0.006011428 -0.000704585 0.003192077 -0.005299719 0.000681590 0.006242283 0.001216331 0.000155128 0.008374891 -0.006202461 0.007288315 -0.003674424 -0.001474420 -0.003579048 0.000668796 0.008036139 0.007344014 0.002562051 -0.005715574 0.007077167 0.040742617 0.011300952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -612.906540529936 -612.906636701785 -0.000096171849 -612.906635406484 0.000001295301 -612.906637577311 -0.000002170827 -612.906666827186 -0.000029249874 -612.906666749978 0.000000077208 -612.906667006035 -0.000000256057 -612.906667062512 -0.000000056477 -612.906667078736 -0.000000016224 -612.906667079723 -0.000000000987 -612.906667079851 -0.000000000128 -612.906667079856 -0.000000000005 -612.906667079877 -0.000000000021 -612.906667080 13 6.098837810045e+02 -3.060254140899e+03 1.021465862281e+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. (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 -18.804929 -18.754575 -9.989681 -9.980654 -9.943037 -9.939100 -9.929651 -9.929022 -9.927553 -9.919851 -9.918640 -9.917931 -9.916863 -9.915720 -0.980039 -0.942425 -0.808561 -0.759299 -0.723944 -0.694018 -0.670559 -0.643450 -0.593088 -0.574231 -0.557187 -0.516364 -0.483655 -0.481382 -0.458568 -0.425259 -0.421338 -0.411630 -0.404703 -0.397907 -0.393657 -0.375287 -0.367396 -0.354461 -0.350055 -0.335605 -0.323082 -0.318708 -0.311410 -0.286807 -0.268344 -0.259363 -0.219876 -0.203624 -0.200055 -0.105241 -0.061163 -0.051608 -0.002241 0.029495 0.052434 0.081558 0.095057 0.108883 0.114674 0.117407 0.126387 0.128886 0.141839 0.151214 0.171602 0.175903 0.184261 0.187312 0.197364 0.209542 0.221696 0.233790 0.235525 0.240977 0.256321 0.262999 0.269240 0.285652 0.288733 0.296636 0.312407 0.315409 0.324731 0.338598 0.344259 0.348099 0.353404 0.358560 0.364709 0.365715 0.375614 0.380949 0.394010 0.402342 0.407928 0.418412 0.426406 0.428268 0.435492 0.451968 0.458037 0.490187 0.498449 0.504420 0.523267 0.559323 0.569750 0.578508 0.591745 0.615265 0.626366 0.645598 0.694045 0.702257 0.712330 0.735544 0.750693 0.777416 0.806863 0.834788 0.864802 0.884174 0.897725 0.913728 0.926952 0.938562 0.969002 0.976863 0.988666 0.998966 1.032684 1.077146 1.098413 1.119629 1.140640 1.145296 1.174925 1.198376 1.220932 1.236048 1.261972 1.343142 1.406476 1.455077 1.679337 1.752336 22.237661 22.459139 22.511196 22.531033 22.559980 22.578426 22.585866 22.662274 22.677067 22.721466 22.750326 22.775557 41.532626 41.551764 29.116394 29.117280 15.956481 15.955529 15.958123 15.954457 15.953583 15.953352 15.954084 15.953534 15.955593 15.954200 15.954368 15.955702 2.544175 2.667659 1.507597 1.566980 1.613496 1.679188 1.671176 1.684137 1.581249 1.462193 1.592617 1.570222 1.298238 1.483739 1.386889 1.305287 1.376321 1.422738 1.336858 1.434016 1.293158 1.350868 1.097511 1.998108 1.468440 1.412086 1.543071 1.444537 1.449258 1.647002 1.632756 1.457589 1.411382 1.577005 2.281662 1.797685 1.515723 1.529145 1.647912 1.905870 1.835842 1.307394 1.425238 1.227880 1.262995 1.572093 1.295657 1.361599 1.273957 1.714553 1.533167 0.992129 1.200564 1.488713 1.665411 1.179936 1.076033 1.252650 1.237059 1.417854 1.283600 1.764253 1.598684 1.572175 1.752921 1.407464 1.848270 1.630976 1.809388 1.913258 2.014814 1.598086 1.509484 1.564728 1.755586 1.606000 1.475501 1.785364 1.898702 2.050360 2.207137 2.413450 2.267335 2.064472 1.727280 1.579365 1.886012 2.123668 1.750291 1.603377 2.451110 2.215888 2.303649 2.494193 1.958546 2.673981 3.203516 2.467005 2.666914 2.513242 2.665138 2.111691 2.394903 2.380914 2.292463 2.562739 2.678673 2.590323 3.000991 2.784836 2.957326 2.905261 2.927308 2.934234 3.010039 2.901672 2.731660 2.728345 2.714715 2.686882 2.699684 2.701028 2.694931 3.009732 3.006397 2.893282 2.692850 2.728274 2.871909 2.873395 5.127581 5.372801 57.413140 57.406695 57.393943 57.396183 57.401430 57.401454 57.410000 57.404456 57.403827 57.397613 57.390800 57.375906 105.843994 105.842361 6.098837810045D+02 PT2827.100S 2017-06-12T09:34:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 -0.246923 -0.157624 0.279037 0.448060 0.047280 0.260173 -0.438774 -0.404861 -0.403248 -0.439061 -0.262093 -0.246017 -0.220968 -0.529849 0.246638 0.237394 0.259030 0.247245 0.237930 0.237530 0.169731 0.246545 0.213339 0.219487 0.00000 -9.93910 -9.92965 -9.92902 -9.92755 -9.91985 -9.91864 -9.91793 -9.91686 -9.91572 -0.98004 -0.94243 -0.80856 -0.75930 -0.72394 -0.69402 -0.67056 -0.64345 -0.59309 -0.57423 -0.55719 -0.51636 -0.48365 -0.48138 -0.45857 -0.42526 -0.42134 -0.41163 -0.40470 -0.39791 -0.39366 -0.37529 -0.36740 -0.35446 -0.35005 -0.33561 -0.32308 -0.31871 -0.31141 -0.28681 -0.26834 -0.25936 -0.21988 -0.20362 -0.20005 -0.10524 -0.06116 -0.05161 -0.00224 0.02949 0.05243 0.08156 0.09506 0.10888 0.11467 0.11741 0.12639 0.12889 0.14184 0.15121 0.17160 0.17590 0.18426 0.18731 0.19736 0.20954 0.22170 0.23379 0.23553 0.24098 0.25632 0.26300 0.26924 0.28565 0.28873 0.29664 0.31241 0.31541 0.32473 0.33860 0.34426 0.34810 0.35340 0.35856 0.36471 0.36571 0.37561 0.38095 0.39401 0.40234 0.40793 0.41841 0.42641 0.42827 0.43549 0.45197 0.45804 0.49019 0.49845 0.50442 0.52327 0.55932 0.56975 0.57851 0.59174 0.61526 0.62637 0.64560 0.69405 0.70226 0.71233 0.73554 0.75069 0.77742 0.80686 0.83479 0.86480 0.88417 0.89773 0.91373 0.92695 0.93856 0.96900 0.97686 0.98867 0.99897 1.03268 1.07715 1.09841 1.11963 1.14064 1.14530 1.17492 1.19838 1.22093 1.23605 1.26197 1.34314 1.40648 1.45508 1.67934 1.75234 22.23766 22.45914 22.51120 22.53103 22.55998 22.57843 22.58587 22.66227 22.67707 22.72147 22.75033 22.77556 41.53263 41.55176 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 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0.69757 0.86721 0.91993 0.84050 0.15273 0.17027 0.13637 0.51491 0.24095 0.51820 0.25665 0.51023 0.22773 0.51591 0.24146 0.51580 0.25400 0.51559 0.25078 0.51919 0.31053 0.51381 0.25526 0.51172 0.27248 0.50281 0.20556 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 -0.253574 -0.238992 0.280023 0.408158 0.081392 0.195037 -0.420723 -0.390195 -0.370456 -0.422685 -0.253028 -0.248433 -0.188018 -0.524964 0.244144 0.225153 0.262038 0.242631 0.230201 0.233635 0.170284 0.230933 0.215806 0.291631 0.00000 9.85545983e-01 6.02764984e-01 7.07171148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5050 1.5321 1.7974 3.4428 -75.9929 -76.3242 -83.6503 -4.8136 -6.5614 -4.4093 2.6629 2.3316 -4.9945 -4.8136 -6.5614 -4.4093 33.0857 -0.3340 -17.5650 30.9404 10.4489 18.6451 -10.3081 -7.3832 -6.0629 -2.9327 -2327.7228 -911.5257 -181.2109 -52.0703 -35.9780 -37.9638 13.1682 33.0368 57.9015 -614.2829 -473.0874 -199.4274 -2.2272 9.1862 -0.6665 0 -612.9066671 5.965E-9 1.133E-4 1.9797743,1.733514,-3.7132883,-3.5788291,-4.8782165,-3.2782253 C01 [X(C12H10O2)] 0.985546 0.602765 0.7071711 @ 0.000165751 -0.000206588 0.000140518 -0.000301970 0.000078520 0.000070829 -0.000223447 -0.000022306 0.000079808 0.000141276 0.000060543 -0.000050860 0.000184183 0.000077666 0.000128167 -0.000295262 0.000049605 -0.000040638 -0.000263679 -0.000027661 0.000047599 0.000277764 -0.000100285 0.000005766 0.000310252 0.000149103 -0.000050027 0.000046095 -0.000146266 0.000052151 -0.000126535 -0.000033981 0.000012958 -0.000042855 0.000102976 -0.000022807 0.000129183 0.000062035 -0.000142376 0.000068281 0.000043476 -0.000223827 0.000049990 -0.000000781 -0.000029191 -0.000145731 0.000017260 -0.000048429 -0.000081391 -0.000021773 -0.000018853 -0.000036222 0.000034006 -0.000009224 0.000012319 -0.000000492 0.000002131 0.000002065 -0.000012819 0.000005680 0.000120478 -0.000025144 0.000060931 -0.000021488 -0.000036190 -0.000021848 0.000068013 -0.000027746 0.000019238 -0.000037070 -0.000013158 0.000032303 176.12719999999996 AuxInfo=1/0/N:14,12,11,10,8,7,9,13,4,3,5,6,2,1/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;s1s5;s4;s3;s6s7;s4;s8;s10s11;s2s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000079352 EM64L-G09RevD.01 12-Jun-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:14,12,11,10,8,7,9,13,4,3,5,6,2,1/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;s1s5;s4;s3;s6s7;s4;s8;s10s11;s2s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5108.inp" -scrdir="/scratch/" chk=000079352-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 000079352 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| 0.000307 0.000112 0.034257 0.006017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.321437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.9978037239 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:14,12,11,10,8,7,9,13,4,3,5,6,2,1/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;s1s5;s4;s3;s6s7;s4;s8;s10s11;s2s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029763 0.000000 3.805130 3.714486 0.000000 4.229329 4.912000 1.448342 0.000000 2.526178 2.452954 1.469204 2.522065 0.000000 1.386265 3.018256 2.482869 2.859541 1.428225 0.000000 3.628868 5.151242 2.487761 1.436223 2.875386 2.451034 0.000000 5.056611 4.238215 1.435794 2.459338 2.557195 3.821413 3.776302 0.000000 2.332150 4.394341 2.859318 2.456846 2.488631 1.434191 1.385645 4.292272 0.000000 5.655064 6.162436 2.499349 1.430906 3.835810 4.289525 2.487396 2.826452 3.757621 0.000000 6.267073 5.620970 2.474258 2.826236 3.835702 4.953695 4.262390 1.400539 5.118916 2.433266 0.000000 6.532146 6.465564 2.883619 2.460065 4.352245 5.156153 3.768589 2.459482 4.915595 1.396397 1.425586 0.000000 3.105619 1.269602 2.528774 3.837760 1.474289 2.550422 4.319988 2.983450 3.835899 5.012334 4.375335 5.237040 0.000000 1.476014 2.784608 4.505226 5.229507 3.116719 2.508302 4.868850 5.514975 3.672730 6.628345 6.826375 7.320817 3.152161 0.000000 4.484660 6.217026 3.476582 2.187655 3.971207 3.445642 1.096175 4.644873 2.154302 2.703129 4.885180 4.095647 5.410571 5.782795 0.000000 5.280876 3.863126 2.204290 3.464770 2.816381 4.219526 4.681805 1.093165 4.974953 3.918548 2.141541 3.433008 2.683963 5.475912 5.623571 0.000000 2.464723 5.044674 3.951955 3.460762 3.455052 2.165009 2.173509 5.385004 1.093666 4.656092 6.189718 5.896686 4.690727 3.849539 2.514346 6.048649 0.000000 6.211292 7.065029 3.482048 2.179681 4.700171 4.902605 2.695457 3.922806 4.076170 1.096469 3.435322 2.169180 5.968750 7.299086 2.446117 5.014974 4.792675 0.000000 7.199959 6.228022 3.460258 3.921818 4.715573 5.929924 5.357916 2.160751 6.189484 3.424104 1.095651 2.185528 5.014687 7.635978 5.963366 2.448964 7.266917 4.340590 0.000000 7.600931 7.533393 3.978384 3.456163 5.447065 6.223626 4.655469 3.447064 5.887529 2.170225 2.190687 1.094838 6.303224 8.403177 4.796914 4.325052 6.819142 2.511578 2.517068 0.000000 4.187395 2.043167 2.676695 4.109638 2.192207 3.503858 4.899989 2.545646 4.670520 5.050516 3.877147 4.970988 1.111661 4.143960 5.971871 1.896326 5.615014 6.093820 4.313388 5.971918 0.000000 2.048699 3.795241 5.480070 6.055936 4.135711 3.305344 5.505479 6.549051 4.219546 7.452455 7.827077 8.236780 4.250424 1.100840 6.306084 6.548508 4.123550 8.031365 8.661801 9.305831 5.240271 0.000000 2.129696 2.990007 4.207362 5.017913 2.973328 2.682207 4.858290 5.069233 3.853251 6.336258 6.348987 6.911746 3.037700 1.106049 5.804244 4.979407 4.202500 7.061994 7.099217 7.972050 3.852724 1.813136 0.000000 2.120665 2.088225 4.759423 5.671477 3.301367 3.009748 5.460344 5.620283 4.316405 7.063323 6.995464 7.637577 2.859109 1.100521 6.432906 5.416635 4.582775 7.816256 7.726616 8.731099 3.808815 1.825487 1.803005 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:14,12,11,10,8,7,9,13,4,3,5,6,2,1/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;s1s5;s4;s3;s6s7;s4;s8;s10s11;s2s5;s1;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3696304 0.5061879 0.3842117 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= 5111 LenP2D= 17817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.45D-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 -612.713750100679 -612.771164869759 -0.057414769080 -612.815088924973 -0.043924055214 -612.112420374072 0.702668550900 -612.837302248257 -0.724881874185 -612.895955452086 -0.058653203828 -612.905800959504 -0.009845507418 -612.906528685200 -0.000727725696 -612.906634000313 -0.000105315113 -612.906642737547 -0.000008737234 -612.906653626468 -0.000010888921 -612.906652631929 0.000000994540 -612.906654022987 -0.000001391058 -612.906654047355 -0.000000024368 -612.906654082800 -0.000000035445 -612.906654084388 -0.000000001588 -612.906654084581 -0.000000000193 -612.906654084635 -0.000000000054 -612.906654084619 0.000000000016 -612.906654085 19 6.098838112723e+02 -3.060254107936e+03 1.021465838855e+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=85047408. 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= 6.66D+02 1.72D+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= 1.47D+02 1.84D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 8.97D-01 1.12D-01. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 3.69D-04 1.46D-03. 53 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 6.44D-08 2.43D-05. 8 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 5.91D-12 2.46D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 1.47D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 351 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.335 -4.472 150.328 2.732 -3.781 61.673 464.268 -10.311 352.692 19.658 -9.278 96.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT995.900S 2017-06-12T09:38:37.000+02:00 -18.80493 -18.75458 -9.98968 -9.98065 -9.94303 -9.93910 -9.92965 -9.92902 -9.92756 -9.91985 -9.91863 -9.91793 -9.91686 -9.91572 -0.98004 -0.94242 -0.80856 -0.75930 -0.72394 -0.69402 -0.67056 -0.64345 -0.59309 -0.57423 -0.55719 -0.51636 -0.48365 -0.48138 -0.45857 -0.42526 -0.42134 -0.41163 -0.40470 -0.39791 -0.39366 -0.37529 -0.36740 -0.35446 -0.35005 -0.33560 -0.32308 -0.31871 -0.31141 -0.28681 -0.26835 -0.25937 -0.21988 -0.20362 -0.20006 -0.10524 -0.06116 -0.05161 -0.00224 0.02950 0.05244 0.08157 0.09506 0.10888 0.11468 0.11741 0.12639 0.12889 0.14185 0.15122 0.17161 0.17594 0.18427 0.18732 0.19736 0.20955 0.22168 0.23377 0.23553 0.24097 0.25636 0.26300 0.26926 0.28564 0.28875 0.29667 0.31241 0.31543 0.32472 0.33860 0.34425 0.34808 0.35345 0.35855 0.36472 0.36571 0.37564 0.38097 0.39403 0.40234 0.40793 0.41840 0.42641 0.42828 0.43547 0.45197 0.45804 0.49019 0.49843 0.50440 0.52327 0.55933 0.56975 0.57851 0.59175 0.61526 0.62637 0.64560 0.69405 0.70224 0.71231 0.73554 0.75068 0.77743 0.80686 0.83479 0.86479 0.88416 0.89772 0.91374 0.92695 0.93857 0.96903 0.97685 0.98866 0.99902 1.03267 1.07715 1.09841 1.11967 1.14063 1.14529 1.17492 1.19837 1.22094 1.23605 1.26198 1.34316 1.40649 1.45509 1.67933 1.75233 22.23766 22.45914 22.51120 22.53104 22.55998 22.57842 22.58587 22.66227 22.67706 22.72146 22.75033 22.77556 41.53263 41.55176 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 -0.253586 -0.239028 0.279909 0.408061 0.081410 0.195031 -0.420687 -0.390100 -0.370485 -0.422640 -0.253051 -0.248416 -0.187972 -0.524828 0.244146 0.225140 0.262068 0.242610 0.230213 0.233618 0.170297 0.230921 0.215762 0.291607 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 -0.253586 -0.239028 0.279909 0.408061 0.081410 0.195031 -0.176541 -0.164959 -0.108418 -0.180030 -0.022838 -0.014798 -0.017676 0.213462 0.00000 9.64707169e-01 5.03103280e-01 8.06908098e-01 2.17334723e+02 -4.47223706e+00 1.50328250e+02 2.73229688e+00 -3.78070908e+00 6.16729152e+01 -5.7514 -2.3403 -0.0006 0.0007 0.0010 7.9872 61.5012 83.4164 116.9650 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 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