Gaussian 09 GINC-KIMIK2133 CBGUSER 000073709 EM64L-G09RevD.01 6-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:14,12,11,9,8,6,10,5,13,4,3,7,2,1/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;s4;s1s5;s3;s4;s6s7;s8;s9s11;s1s2;s13;s5;s6;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11580.inp" -scrdir="/scratch/" chk=000073709.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073709 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 8 8 9 9 10 11 11 12 13 14 14 14 7 13 13 4 5 8 6 9 7 15 10 16 10 11 17 12 18 19 12 20 21 14 22 23 24 1.3611 1.4047 1.2238 1.4152 1.4043 1.4045 1.4045 1.4044 1.3951 1.0886 1.395 1.088 1.3918 1.3952 1.0881 1.3952 1.0881 1.0866 1.3917 1.0861 1.0861 1.4999 1.0928 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 6 3 3 7 4 4 10 1 1 5 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 1 2 13 13 13 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 13 5 8 8 6 9 9 7 15 15 10 16 16 5 10 10 11 17 17 12 18 18 7 19 19 12 20 20 11 21 21 2 14 14 22 23 24 23 24 24 114.1136 119.277 119.2752 121.4478 119.2752 119.2798 121.445 120.6792 120.1391 119.1817 120.6786 120.5307 118.7907 119.9771 119.9767 120.0463 120.6751 120.5429 118.782 120.6777 120.5404 118.7819 120.0437 119.5645 120.3918 120.0518 119.9463 120.0018 120.0404 119.9525 120.0071 125.7568 110.0249 124.2182 109.7281 109.3797 109.7288 108.6335 110.6683 108.673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 13 13 7 7 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 15 15 4 4 16 16 1 1 5 5 3 3 17 17 4 4 18 18 8 8 20 20 1 1 1 2 2 2 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 11 11 11 11 13 13 13 13 13 13 7 7 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 5 10 2 14 6 9 6 9 7 15 7 15 11 17 11 17 10 16 10 16 12 18 12 18 1 10 1 10 7 19 7 19 6 19 6 19 12 20 12 20 11 21 11 21 9 21 9 21 22 23 24 22 23 24 90.0029 -90.0017 -0.1119 -179.993 -0.0061 -179.994 180.0 0.0121 0.0 179.962 179.9938 -0.0442 -0.0046 179.9882 -179.9984 -0.0056 0.0077 -179.9928 179.9954 -0.0052 -0.0105 179.9983 -179.9981 0.0106 -180.0 0.0046 0.0377 -179.9578 -0.0032 -179.9607 179.9973 0.0399 -179.9984 -0.0413 -0.003 179.9541 -0.0048 179.9991 -179.9977 0.0062 0.0012 -179.9924 179.9926 -0.001 0.0065 -179.9999 -179.9974 -0.0039 -60.5837 -179.6595 61.216 119.533 0.4572 -118.6673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 129 144 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= 5036 LenP2D= 17418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.09D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00518 0.01382 0.01938 0.01985 0.02000 0.02032 0.02081 0.02088 0.02093 0.02099 0.02133 0.02159 0.02169 0.02173 0.02227 0.02307 0.02787 0.04479 0.06410 0.07435 0.12611 0.13275 0.15542 0.15795 0.15894 0.15998 0.16000 0.16034 0.16146 0.16548 0.17120 0.20855 0.21867 0.22004 0.22453 0.23079 0.24206 0.24640 0.24800 0.32634 0.33708 0.34449 0.34496 0.34806 0.34939 0.35032 0.35036 0.35156 0.35262 0.35300 0.35453 0.37437 0.39540 0.41158 0.41446 0.41947 0.43222 0.44336 0.44979 0.45799 0.46087 0.46882 0.50355 0.68424 0.72687 RFO step: Lambda=-8.24041398D-09. 1 2 0.00020212 0.00000006 0.00000010 0.00000010 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 D54 2.70560 2.66759 2.35770 2.74021 2.70149 2.71289 2.70700 2.71003 2.63783 2.06894 2.63893 2.07189 2.70806 2.63849 2.07205 2.63903 2.07227 2.05947 2.70760 2.07033 2.07006 2.85911 2.08571 2.07732 2.08580 2.19502 2.07748 2.07625 2.12946 2.07025 2.07830 2.13463 2.09987 2.10239 2.08093 2.12921 2.07439 2.07959 1.97959 2.18136 2.12224 2.10532 2.07698 2.10088 2.10696 2.07506 2.10116 2.06733 2.11801 2.09784 2.10168 2.09604 2.08546 2.09785 2.09873 2.08660 2.18265 1.89586 2.20468 1.92263 1.91147 1.92265 1.91744 1.87220 1.91717 -3.13304 0.01004 -0.00031 3.14123 0.00016 -3.14132 -3.14134 0.00037 -0.00004 -3.14120 3.14145 0.00030 -0.00031 3.14104 3.14138 -0.00046 -0.00010 -3.14120 3.14138 0.00027 -0.00011 3.14110 -3.14159 -0.00038 -3.14030 -0.00014 0.00086 3.14101 -0.00008 -3.14086 3.14102 0.00024 3.14019 -0.00221 0.00021 3.14099 0.00000 3.14149 -3.14135 0.00014 -0.00020 3.14122 -3.14141 0.00001 0.00026 -3.14116 -3.14123 0.00054 -1.02879 -3.13956 1.03317 2.11275 0.00198 -2.10847 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00038 -0.00047 0.00019 0.00013 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00007 0.00001 -0.00007 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00009 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00008 0.00009 0.00008 0.00002 0.00003 0.00003 0.00000 0.00010 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00007 -0.00001 -0.00002 0.00013 -0.00007 -0.00006 -0.00004 -0.00002 0.00006 0.00006 0.00003 0.00003 0.00004 -0.00002 0.00008 0.00002 0.00002 -0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00006 0.00000 0.00006 0.00000 0.00005 -0.00007 0.00011 -0.00001 -0.00012 -0.00001 -0.00006 0.00006 -0.00004 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00048 0.00047 0.00051 0.00063 0.00063 0.00066 -0.00002 0.00013 -0.00001 0.00001 -0.00003 0.00003 -0.00004 0.00003 0.00004 0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00007 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00003 -0.00003 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00045 -0.00047 0.00017 0.00027 -0.00006 -0.00006 -0.00003 -0.00003 0.00004 0.00005 0.00001 0.00002 0.00004 -0.00001 0.00007 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 -0.00007 0.00007 -0.00004 -0.00003 0.00007 -0.00006 0.00005 -0.00003 -0.00002 0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00056 0.00056 0.00059 0.00066 0.00065 0.00069 2.70558 2.66773 2.35769 2.74022 2.70145 2.71292 2.70696 2.71006 2.63787 2.06895 2.63896 2.07189 2.70804 2.63847 2.07205 2.63901 2.07227 2.05947 2.70764 2.07032 2.07006 2.85910 2.08570 2.07732 2.08580 2.19499 2.07748 2.07624 2.12946 2.07025 2.07830 2.13464 2.09989 2.10240 2.08090 2.12921 2.07442 2.07956 1.97957 2.18142 2.12220 2.10533 2.07697 2.10089 2.10697 2.07504 2.10117 2.06735 2.11801 2.09782 2.10168 2.09608 2.08543 2.09785 2.09877 2.08657 2.18262 1.89582 2.20474 1.92262 1.91149 1.92264 1.91744 1.87224 1.91714 -3.13349 0.00957 -0.00014 3.14150 0.00010 -3.14138 -3.14137 0.00034 0.00000 -3.14115 3.14146 0.00031 -0.00027 3.14103 3.14145 -0.00043 -0.00008 -3.14122 3.14140 0.00026 -0.00011 3.14111 -3.14158 -0.00037 -3.14030 -0.00013 0.00085 3.14103 -0.00005 -3.14093 3.14109 0.00021 3.14016 -0.00213 0.00015 3.14104 -0.00003 3.14148 -3.14133 0.00017 -0.00020 3.14123 -3.14140 0.00003 0.00027 -3.14117 -3.14124 0.00052 -1.02823 -3.13901 1.03376 2.11341 0.00263 -2.10778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000006 0.000806 0.000202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361720e-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 8 8 9 9 10 11 11 12 13 14 14 14 7 13 13 4 5 8 6 9 7 15 10 16 10 11 17 12 18 19 12 20 21 14 22 23 24 1.4317 1.4116 1.2476 1.4501 1.4296 1.4356 1.4325 1.4341 1.3959 1.0948 1.3965 1.0964 1.433 1.3962 1.0965 1.3965 1.0966 1.0898 1.4328 1.0956 1.0954 1.513 1.1037 1.0993 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 5 3 3 6 3 3 7 4 4 10 1 1 5 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 1 2 13 13 13 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 13 5 8 8 6 9 9 7 15 15 10 16 16 5 10 10 11 17 17 12 18 18 7 19 19 12 20 20 11 21 21 2 14 14 22 23 24 23 24 24 125.7655 119.0306 118.9604 122.0091 118.6167 119.0778 122.3055 120.3136 120.4581 119.2283 121.9946 118.8536 119.1518 113.4223 124.9825 121.5952 120.6261 119.0023 120.3716 120.7201 118.8922 120.3877 118.4495 121.3531 120.1974 120.4174 120.0943 119.4883 120.1982 120.2483 119.5535 125.0566 108.6246 126.3187 110.1583 109.5191 110.1599 109.8613 107.2694 109.8457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 13 13 7 7 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 6 6 3 3 15 15 4 4 16 16 1 1 5 5 3 3 17 17 4 4 18 18 8 8 20 20 1 1 1 2 2 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 11 11 11 11 13 13 13 13 13 7 7 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 5 10 2 14 6 9 6 9 7 15 7 15 11 17 11 17 10 16 10 16 12 18 12 18 1 10 1 10 7 19 7 19 6 19 6 19 12 20 12 20 11 21 11 21 9 21 9 21 22 23 24 22 23 -179.5102 0.5754 -0.0178 179.9794 0.0094 -179.9842 -179.9853 0.0211 -0.0026 -179.9774 179.9919 0.017 -0.018 179.9683 179.9876 -0.0261 -0.0057 -179.9777 179.9877 0.0157 -0.0065 179.9716 -179.9999 -0.0217 -179.926 -0.0083 0.0492 179.9669 -0.0048 -179.9579 179.9671 0.014 179.9198 -0.1265 0.012 179.9657 0.0 179.9943 -179.9862 0.0082 -0.0116 179.9784 -179.9895 0.0005 0.0151 -179.9749 -179.9792 0.0307 -58.9454 -179.8838 59.1961 121.0518 0.1134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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-63.8679 -70.1919 -90.6862 0.5124 5.5368 2.5876 11.0475 4.7234 -15.7709 0.5124 5.5368 2.5876 -21.2098 4.7571 -4.8024 6.6339 -5.8956 -1.0861 9.3509 1.1827 -1.1248 0.7130 -2933.3114 -553.2841 -245.3562 4.4730 48.2570 -12.4835 8.1193 -1.9289 -4.8704 -614.9541 -682.1239 -151.7571 8.5607 5.3676 0.0686 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:14,12,11,9,8,6,10,5,13,4,3,7,2,1/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;s4;s1s5;s3;s4;s6s7;s8;s9s11;s1s2;s13;s5;s6;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360623 0.000000 3.702598 5.372151 0.000000 4.265645 5.347482 1.450057 0.000000 2.363731 4.331538 1.429565 2.481578 0.000000 3.779645 4.261848 2.478787 1.432481 2.829883 0.000000 1.431744 2.968393 2.450820 2.838484 1.395879 2.431130 0.000000 4.867945 6.737560 1.435601 2.485872 2.506043 3.786046 3.774812 0.000000 5.698157 6.696679 2.486070 1.434088 3.786337 2.510855 4.272356 2.842145 0.000000 2.540896 2.905719 2.868250 2.474247 2.469437 1.396463 1.433044 4.303555 3.792035 0.000000 6.127371 7.811500 2.460214 2.849806 3.776611 4.281869 4.910945 1.396229 2.452770 5.140018 0.000000 6.479798 7.795418 2.852995 2.460291 4.282281 3.781566 5.114021 2.455217 1.396516 4.934535 1.432802 0.000000 1.411630 1.247643 4.964781 5.277250 3.713783 4.467709 2.530835 6.214490 6.698036 3.078556 7.420783 7.631546 0.000000 2.376127 2.466117 6.070853 6.600203 4.695486 5.920003 3.768071 7.171399 8.033789 4.549012 8.472082 8.855180 1.512976 0.000000 2.525156 4.800490 2.197520 3.481068 1.094838 3.924421 2.153977 2.759091 4.678673 3.453185 4.148258 4.941618 3.934345 4.586689 0.000000 4.685399 4.714125 3.470151 2.184014 3.926280 1.096398 3.427284 4.665550 2.739597 2.154960 4.922258 4.129486 5.161689 6.661270 5.020783 0.000000 4.962739 7.065540 2.188521 3.476802 2.736712 4.663616 4.125685 1.096482 3.938628 4.943165 2.167911 3.452615 6.366043 7.119345 2.534122 5.620220 0.000000 6.336287 6.994290 3.476057 2.186046 4.663838 2.740975 4.909030 3.938741 1.096598 4.133087 3.451135 2.168435 7.180601 8.595631 5.630742 2.511838 5.035223 0.000000 2.811578 2.216986 3.957919 3.466328 3.449423 2.172911 2.193719 5.393321 4.681230 1.089822 6.206757 5.909951 2.811676 4.322134 4.340390 2.497737 6.014300 4.841678 0.000000 7.030164 8.826471 3.454333 3.945293 4.666707 5.377429 5.889879 2.164198 3.438235 6.211562 1.095569 2.190566 8.365455 9.333734 4.857446 6.000191 2.499964 4.348033 7.285292 0.000000 7.563486 8.800919 3.948333 3.454855 5.377687 4.673178 6.185013 3.440195 2.165981 5.911634 2.191161 1.095429 8.691028 9.937161 6.019614 4.838907 4.348633 2.503049 6.838267 2.512395 0.000000 2.632127 3.176078 6.140894 6.800794 4.746838 6.253924 4.008669 7.134212 8.222069 4.938175 8.464590 8.949725 2.158288 1.103709 4.488978 7.058655 6.983395 8.850546 4.840498 9.269518 10.036244 0.000000 3.326999 2.619396 7.022133 7.420486 5.686577 6.592276 4.636886 8.183907 8.843822 5.196513 9.454325 9.750882 2.146833 1.099272 5.655996 7.214792 8.182643 9.318114 4.758795 10.348041 10.819248 1.803048 0.000000 2.634148 3.174930 6.146618 6.802576 4.753661 6.251841 4.010605 7.142598 8.223950 4.934996 8.471955 8.954226 2.158346 1.103760 4.499846 7.054427 6.994320 8.850415 4.833530 9.278265 10.040559 1.777571 1.802918 0.000000 2.2094559 0.3386064 0.2941551 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 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 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= 4975 LenP2D= 17119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.50D-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 -612.658922127144 -612.611378024390 0.047544102754 -612.812181368470 -0.200803344080 -612.798090076180 0.014091292290 -612.904292926809 -0.106202850629 -612.930771046126 -0.026478119317 -612.931037853151 -0.000266807024 -612.931224397406 -0.000186544255 -612.931234685252 -0.000010287845 -612.931231319495 0.000003365757 -612.931229797847 0.000001521648 -612.931231669084 -0.000001871237 -612.931231671445 -0.000000002362 -612.931231686335 -0.000000014889 -612.931231689442 -0.000000003108 -612.931231689629 -0.000000000186 -612.931231689638 -0.000000000009 -612.931231689647 -0.000000000009 -612.931231690 18 6.108365967658e+02 -3.048059576863e+03 1.014779993107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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. -5.91622244e-02 2.76633757e-02 -4.99521745e-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 -0.036680032 -0.006869982 -0.007710148 0.019540604 0.001760028 0.025379703 -0.005644171 -0.008993228 -0.002897972 0.004904673 0.011620797 0.002561734 -0.020584657 -0.001806767 -0.005227634 -0.018535291 0.011924829 -0.002300074 0.049932705 -0.014369045 0.000019714 0.017110274 -0.015853994 0.000802001 0.022626701 0.001443897 0.004404121 0.009978369 0.026213524 0.004594238 -0.009286116 -0.023972045 -0.004957946 0.006985384 0.025191009 0.004702608 -0.032516816 -0.005779372 -0.012632971 -0.002432150 -0.000573012 0.003438009 -0.001591882 -0.004864829 -0.000629280 0.003209400 0.004227370 0.001218906 -0.003905804 -0.004432422 -0.001293973 -0.000637619 0.006005432 0.000765534 -0.005422335 0.003149839 -0.000387277 0.003868621 -0.005067256 0.000062221 0.006066900 0.001630773 0.001344929 -0.003273613 0.002726311 -0.007350430 -0.001580720 -0.000763479 0.003875399 -0.002132424 -0.002548381 -0.007781411 0.049932705 0.012567367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.946989544884 -612.947000835858 -0.000011290974 -612.947000745653 0.000000090205 -612.947000899853 -0.000000154200 -612.947000935198 -0.000000035345 -612.947000936780 -0.000000001582 -612.947000936806 -0.000000000026 -612.947000936819 -0.000000000014 -612.947000937 8 6.099275301701e+02 -3.005076010356e+03 9.938457207349e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 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 -18.822023 -18.772313 -10.044831 -9.977666 -9.924821 -9.921212 -9.914302 -9.914138 -9.912880 -9.911959 -9.911796 -9.911159 -9.910897 -9.910797 -1.020064 -0.950664 -0.801292 -0.754849 -0.712944 -0.700659 -0.671672 -0.658834 -0.589826 -0.572901 -0.545018 -0.524927 -0.467672 -0.463315 -0.442654 -0.428787 -0.426859 -0.411443 -0.401647 -0.388386 -0.377929 -0.374451 -0.370568 -0.367161 -0.346341 -0.345082 -0.316796 -0.315696 -0.310590 -0.296738 -0.279540 -0.258614 -0.235174 -0.221637 -0.196856 -0.077941 -0.061607 -0.035105 -0.014961 0.048310 0.054508 0.098200 0.103528 0.114821 0.120542 0.125484 0.128148 0.130804 0.134919 0.147627 0.154559 0.168642 0.178025 0.182795 0.200892 0.213277 0.219254 0.236659 0.239952 0.241403 0.257881 0.259172 0.261690 0.266479 0.278032 0.291805 0.301691 0.316119 0.321744 0.343839 0.346738 0.356222 0.357301 0.358429 0.367544 0.372737 0.374045 0.383526 0.395967 0.401364 0.407934 0.409747 0.413554 0.422326 0.442570 0.448575 0.455144 0.475837 0.496018 0.496801 0.539659 0.546770 0.560707 0.568101 0.610437 0.615901 0.630886 0.640626 0.674439 0.685155 0.695065 0.700397 0.744131 0.767479 0.797102 0.804060 0.812236 0.859125 0.884448 0.902229 0.922899 0.944484 0.961807 0.977495 0.992622 1.021652 1.045698 1.046527 1.066154 1.086764 1.121985 1.142846 1.179572 1.215100 1.250909 1.283130 1.306667 1.371339 1.422973 1.458644 1.647829 1.698611 22.252329 22.363251 22.456349 22.543031 22.563601 22.578242 22.603429 22.672082 22.686474 22.735045 22.756826 22.781986 41.502993 41.515153 29.115018 29.116824 15.958656 15.957157 15.953931 15.953675 15.954793 15.954173 15.952933 15.955728 15.954197 15.954473 15.955124 15.955642 2.515014 2.808820 1.509062 1.575279 1.621791 1.584090 1.661945 1.642666 1.750974 1.535971 1.335800 1.710583 1.149136 1.417543 1.737892 1.315869 1.502604 1.590069 1.468640 1.458992 1.336705 1.382797 1.162208 1.269713 1.163214 1.508892 1.899957 1.637360 1.767540 1.491432 1.417421 1.214051 2.450714 1.333869 1.342828 1.497677 1.891573 1.801423 1.414904 1.728798 2.317869 1.378128 1.186338 1.169125 1.633008 1.696140 1.134192 1.156897 1.157453 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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 1.13233 0.85935 0.94704 0.89010 0.98049 1.21998 1.23847 0.14628 0.40090 0.46775 1.13254 0.85916 0.97758 0.85709 1.31685 1.05033 1.01035 0.43505 0.22313 0.36548 1.17436 0.81385 0.75591 0.43909 0.91999 0.90272 0.78281 -0.09710 -0.25208 0.16462 1.17435 0.81386 0.75575 0.44476 0.92503 0.89813 0.78588 -0.08375 -0.25705 0.16275 1.17431 0.81397 0.74622 0.59094 0.91467 0.92443 0.79651 0.15487 0.23450 0.24745 1.17438 0.81398 0.75144 0.57212 0.92070 0.92077 0.77000 0.09012 0.15044 0.24128 1.17447 0.81400 0.77298 0.32719 0.74530 0.93943 0.84017 -0.08235 -0.08283 0.18314 1.17438 0.81403 0.75310 0.54683 0.92118 0.91626 0.77550 0.08208 0.17938 0.24518 1.17438 0.81402 0.75354 0.54740 0.91351 0.92569 0.77221 0.06361 0.19703 0.24507 1.17435 0.81406 0.75035 0.55489 0.95183 0.89788 0.77766 0.06731 0.11819 0.23212 1.17442 0.81415 0.75482 0.53168 0.93179 0.90554 0.76584 0.06555 0.06824 0.22873 1.17441 0.81416 0.75428 0.53233 0.94122 0.89553 0.76824 0.14112 -0.00310 0.22447 1.17471 0.81402 0.81345 0.23965 0.83455 0.85191 0.72927 0.07393 0.05848 0.15118 1.17417 0.81432 0.72737 0.71753 0.88636 0.92188 0.93703 0.16230 0.19712 0.21187 0.51126 0.22578 0.51486 0.24599 0.51578 0.24473 0.51571 0.24345 0.50628 0.18958 0.51596 0.25496 0.51588 0.25498 0.50259 0.24497 0.50516 0.24826 0.50256 0.24502 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 -0.282691 -0.227540 0.395846 0.380290 -0.597881 -0.405223 0.368507 -0.407917 -0.406475 -0.338636 -0.240752 -0.242655 0.258853 -0.749942 0.262957 0.239151 0.239483 0.240834 0.304139 0.229082 0.229141 0.252434 0.246573 0.252422 0.00000 1.92699593e-01 -6.71273212e-01 -1.97736679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4898 -1.7062 -0.5026 1.8449 -67.7654 -76.9390 -84.4208 8.4902 2.8103 2.8050 8.6097 -0.5639 -8.0458 8.4902 2.8103 2.8050 7.8559 -18.5284 -3.3765 29.1464 -42.1835 -11.8420 -6.7826 -5.1110 -1.4407 11.2779 -3432.6377 -616.2468 -154.5387 240.6672 51.6428 125.0329 -60.5863 7.1166 -91.7452 -784.7270 -709.7060 -136.3609 -21.4016 1.7527 42.0896 0 -612.9470009 9.137E-9 1.34E-5 6.4010972,-0.4192765,-5.9818206,6.3122201,2.0894226,2.0854462 C01 [X(C12H10O2)] 0.1926996 -0.6712732 -0.1977367 @ 0.000047154 -0.000042023 -0.000020531 0.000004212 -0.000004431 0.000011313 -0.000014157 0.000002246 -0.000001990 -0.000016055 0.000003499 0.000006886 0.000014602 -0.000004381 -0.000002642 0.000011826 -0.000004246 0.000003761 -0.000024072 0.000022233 0.000009067 0.000011629 0.000000598 -0.000008588 0.000012960 -0.000009668 0.000003675 0.000013916 -0.000005170 -0.000004640 -0.000011827 -0.000015228 -0.000006186 -0.000003046 0.000018853 0.000006304 -0.000047969 0.000040605 0.000004378 0.000009561 -0.000001944 -0.000004504 -0.000002183 0.000001683 -0.000006403 -0.000003303 -0.000003948 0.000011334 -0.000001007 0.000002276 -0.000007952 -0.000000555 -0.000003119 0.000007820 -0.000002637 -0.000002814 0.000010767 0.000001962 0.000003358 -0.000005519 0.000001044 -0.000005857 0.000002055 0.000000823 0.000004228 -0.000003109 0.000001512 0.000001249 -0.000004165 -0.000004389 0.000002000 -0.000001128 176.12719999999996 AuxInfo=1/0/N:14,12,11,9,8,6,10,5,13,4,3,7,2,1/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;s4;s1s5;s3;s4;s6s7;s8;s9s11;s1s2;s13;s5;s6;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000073709 EM64L-G09RevD.01 6-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:14,12,11,9,8,6,10,5,13,4,3,7,2,1/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;s4;s1s5;s3;s4;s6s7;s8;s9s11;s1s2;s13;s5;s6;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4942.inp" -scrdir="/scratch/" chk=000073709-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073709 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| 0.000112 0.000042 0.026309 0.005809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.764530e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.3558042076 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:14,12,11,9,8,6,10,5,13,4,3,7,2,1/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;s4;s1s5;s3;s4;s6s7;s8;s9s11;s1s2;s13;s5;s6;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360622 0.000000 3.702598 5.372151 0.000000 4.265645 5.347482 1.450057 0.000000 2.363731 4.331538 1.429565 2.481578 0.000000 3.779645 4.261848 2.478787 1.432480 2.829883 0.000000 1.431743 2.968393 2.450820 2.838484 1.395880 2.431130 0.000000 4.867944 6.737560 1.435601 2.485872 2.506042 3.786046 3.774813 0.000000 5.698157 6.696679 2.486070 1.434089 3.786337 2.510855 4.272356 2.842145 0.000000 2.540895 2.905719 2.868249 2.474246 2.469437 1.396463 1.433043 4.303555 3.792035 0.000000 6.127370 7.811499 2.460214 2.849806 3.776610 4.281869 4.910945 1.396229 2.452770 5.140017 0.000000 6.479797 7.795417 2.852995 2.460291 4.282280 3.781566 5.114021 2.455216 1.396515 4.934535 1.432801 0.000000 1.411630 1.247642 4.964780 5.277250 3.713783 4.467709 2.530834 6.214489 6.698036 3.078556 7.420782 7.631546 0.000000 2.376127 2.466116 6.070853 6.600203 4.695486 5.920003 3.768070 7.171399 8.033789 4.549012 8.472082 8.855180 1.512976 0.000000 2.525156 4.800490 2.197520 3.481068 1.094838 3.924421 2.153978 2.759090 4.678672 3.453185 4.148257 4.941617 3.934345 4.586690 0.000000 4.685399 4.714125 3.470151 2.184014 3.926280 1.096398 3.427284 4.665550 2.739597 2.154960 4.922258 4.129486 5.161689 6.661271 5.020783 0.000000 4.962738 7.065539 2.188521 3.476802 2.736711 4.663616 4.125686 1.096483 3.938628 4.943165 2.167911 3.452615 6.366042 7.119345 2.534122 5.620220 0.000000 6.336286 6.994290 3.476057 2.186046 4.663838 2.740975 4.909030 3.938741 1.096598 4.133087 3.451135 2.168435 7.180601 8.595631 5.630742 2.511838 5.035223 0.000000 2.811578 2.216987 3.957919 3.466327 3.449424 2.172910 2.193719 5.393320 4.681230 1.089822 6.206756 5.909950 2.811676 4.322135 4.340390 2.497736 6.014300 4.841678 0.000000 7.030163 8.826471 3.454333 3.945294 4.666706 5.377429 5.889879 2.164198 3.438235 6.211562 1.095569 2.190565 8.365455 9.333734 4.857445 6.000191 2.499964 4.348033 7.285292 0.000000 7.563485 8.800918 3.948333 3.454855 5.377687 4.673177 6.185013 3.440195 2.165981 5.911634 2.191161 1.095429 8.691028 9.937161 6.019613 4.838906 4.348633 2.503049 6.838266 2.512395 0.000000 2.632127 3.176077 6.140894 6.800794 4.746838 6.253924 4.008669 7.134212 8.222069 4.938174 8.464590 8.949725 2.158288 1.103710 4.488978 7.058655 6.983395 8.850546 4.840499 9.269517 10.036244 0.000000 3.326999 2.619395 7.022133 7.420486 5.686577 6.592275 4.636885 8.183907 8.843821 5.196512 9.454324 9.750881 2.146833 1.099272 5.655996 7.214792 8.182642 9.318114 4.758795 10.348040 10.819247 1.803048 0.000000 2.634149 3.174929 6.146618 6.802576 4.753662 6.251841 4.010605 7.142598 8.223951 4.934996 8.471955 8.954226 2.158345 1.103760 4.499847 7.054427 6.994320 8.850415 4.833530 9.278266 10.040559 1.777572 1.802917 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:14,12,11,9,8,6,10,5,13,4,3,7,2,1/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;s4;s1s5;s3;s4;s6s7;s8;s9s11;s1s2;s13;s5;s6;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2094562 0.3386064 0.2941552 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= 4975 LenP2D= 17119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.50D-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 -612.689896291904 -612.627059756875 0.062836535029 -612.829231286652 -0.202171529776 -612.827037172988 0.002194113664 -612.907317781643 -0.080280608655 -612.945760006971 -0.038442225328 -612.946570749983 -0.000810743013 -612.946987865743 -0.000417115760 -612.947011731334 -0.000023865591 -612.947013361013 -0.000001629679 -612.947024260078 -0.000010899065 -612.947024100056 0.000000160022 -612.947024407980 -0.000000307924 -612.947024433260 -0.000000025280 -612.947024454734 -0.000000021474 -612.947024455805 -0.000000001071 -612.947024455818 -0.000000000013 -612.947024455835 -0.000000000017 -612.947024456 18 6.099272900512e+02 -3.005075352244e+03 9.938452335292e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 4160749568 MDV= 4077698027 LenX= 4077698027 LenY= 4077671986 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= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 6.02D+02 1.57D+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= 1.27D+02 2.50D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 7.81D-01 1.19D-01. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 2.26D-04 1.96D-03. 55 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 4.03D-08 2.31D-05. 10 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 4.00D-12 2.60D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 1.14D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.539 -7.547 137.488 -0.069 0.018 57.742 439.106 -34.300 316.784 -0.153 -0.034 85.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT694.100S Tue Jun 6 23:52:10 2017 -18.82204 -18.77233 -10.04485 -9.97767 -9.92483 -9.92122 -9.91430 -9.91415 -9.91289 -9.91197 -9.91180 -9.91117 -9.91090 -9.91080 -1.02008 -0.95067 -0.80129 -0.75485 -0.71295 -0.70066 -0.67168 -0.65884 -0.58983 -0.57290 -0.54502 -0.52493 -0.46767 -0.46332 -0.44266 -0.42880 -0.42686 -0.41145 -0.40165 -0.38839 -0.37793 -0.37445 -0.37058 -0.36716 -0.34635 -0.34509 -0.31680 -0.31570 -0.31059 -0.29674 -0.27955 -0.25862 -0.23518 -0.22164 -0.19686 -0.07794 -0.06161 -0.03511 -0.01496 0.04831 0.05450 0.09819 0.10350 0.11482 0.12054 0.12548 0.12814 0.13079 0.13491 0.14760 0.15453 0.16863 0.17802 0.18278 0.20089 0.21325 0.21925 0.23663 0.23993 0.24139 0.25779 0.25917 0.26168 0.26648 0.27796 0.29178 0.30166 0.31605 0.32173 0.34384 0.34671 0.35621 0.35728 0.35834 0.36755 0.37270 0.37401 0.38344 0.39592 0.40134 0.40793 0.40975 0.41356 0.42233 0.44257 0.44857 0.45519 0.47583 0.49601 0.49682 0.53964 0.54677 0.56071 0.56809 0.61046 0.61591 0.63088 0.64060 0.67441 0.68516 0.69506 0.70040 0.74413 0.76752 0.79717 0.80407 0.81228 0.85912 0.88445 0.90221 0.92289 0.94446 0.96176 0.97748 0.99258 1.02164 1.04570 1.04651 1.06614 1.08676 1.12195 1.14282 1.17952 1.21507 1.25089 1.28308 1.30666 1.37133 1.42298 1.45865 1.64779 1.69861 22.25232 22.36323 22.45634 22.54302 22.56359 22.57824 22.60343 22.67207 22.68647 22.73504 22.75682 22.78198 41.50298 41.51514 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 -0.282635 -0.227459 0.395773 0.380149 -0.597805 -0.405170 0.368667 -0.407860 -0.406397 -0.338661 -0.240762 -0.242645 0.258610 -0.749941 0.262956 0.239139 0.239470 0.240823 0.304077 0.229092 0.229143 0.252436 0.246576 0.252425 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 -0.282635 -0.227459 0.395773 0.380149 -0.334850 -0.166031 0.368667 -0.168391 -0.165575 -0.034583 -0.011670 -0.013502 0.258610 0.001496 0.00000 2.35227545e-01 -6.86519435e-01 5.84141774e-03 2.34539340e+02 -7.54679513e+00 1.37487924e+02 -6.88808710e-02 1.77778697e-02 5.77423666e+01 -3.9190 0.0004 0.0004 0.0006 6.8190 11.9513 24.9500 55.1567 76.4712 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 24.7710 55.0715 76.4689 134.2169 149.0394 183.0511 251.3944 290.8569 310.6148 401.5416 405.0976 478.7318 479.5304 513.3926 529.8958 552.8624 608.8016 625.2498 649.2623 708.1014 758.9213 759.3961 779.4427 813.7324 834.7942 875.6739 912.3808 917.3155 952.7394 963.5378 987.1870 993.3991 996.5026 1022.3791 1039.2898 1115.6033 1144.9576 1159.6078 1173.5354 1180.0529 1234.2385 1245.2720 1273.2276 1354.1567 1383.1902 1406.0215 1423.4778 1438.4120 1451.8782 1454.0094 1457.7656 1510.4997 1578.7051 1602.5518 1642.7993 1657.3500 3008.5897 3096.7189 3121.5985 3127.0986 3133.8618 3143.9761 3144.5365 3153.9123 3162.8897 3211.2662 6.3554 2.3281 1.3298 4.6364 5.2936 3.7240 8.3355 3.9215 5.0051 4.0994 3.1909 2.4822 5.0120 6.7541 3.5601 3.1830 5.8152 6.3732 3.0532 6.9214 4.9480 1.2945 2.5026 6.3748 1.2974 1.5250 1.7286 5.3823 4.1258 1.3822 1.3319 1.3503 1.9020 2.2534 1.6391 1.9226 1.6727 1.3958 1.0835 3.1613 2.6670 1.4550 1.7556 1.8216 1.2352 5.6261 3.5161 3.5580 1.0947 1.0466 2.3034 3.7293 7.4503 5.7806 7.0218 9.5259 1.0367 1.0974 1.0856 1.0890 1.0908 1.0952 1.1011 1.0922 1.1004 1.0944 0.0023 0.0042 0.0046 0.0492 0.0693 0.0735 0.3104 0.1955 0.2845 0.3894 0.3085 0.3352 0.6790 1.0489 0.5890 0.5732 1.2699 1.4680 0.7583 2.0447 1.6791 0.4398 0.8958 2.4870 0.5327 0.6890 0.8478 2.6684 2.2065 0.7560 0.7647 0.7851 1.1128 1.3877 1.0431 1.4098 1.2920 1.1058 0.8791 2.5937 2.3937 1.3293 1.6768 1.9681 1.3924 6.5530 4.1977 4.3373 1.3595 1.3037 2.8840 5.0132 10.9402 8.7468 11.1653 15.4165 5.5286 6.2004 6.2326 6.2740 6.3119 6.3780 6.4150 6.4011 6.4859 6.6495 2.5819 2.6316 0.3610 3.6827 0.0779 2.0142 2.6200 0.5524 1.3843 1.0462 0.2023 25.7379 10.2093 0.5567 0.0003 1.2764 1.7418 7.4600 0.4321 6.6726 5.0572 47.3363 0.2023 16.7460 36.8634 56.5556 18.5093 9.2241 33.1319 10.9191 0.1023 0.0404 148.2820 1.2094 9.3964 52.9558 106.6294 21.7372 1.3156 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