Gaussian 09 GINC-KIMIK2065 CBGUSER 000201327 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,13,15,12,10,9,11,7,5,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24526.inp" -scrdir="/scratch/" chk=000201327.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201327 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 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 2 2 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 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 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 4 5 17 6 8 18 6 9 7 10 11 8 12 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.2285 1.4236 1.3977 1.0289 1.4173 1.412 1.0361 1.4131 1.4159 1.4063 1.4322 1.416 1.4702 1.4212 1.3909 1.0906 1.3824 1.0878 1.3907 1.0912 1.3839 1.0996 1.3983 1.0888 1.4063 1.0916 1.0891 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 4 4 5 6 6 8 2 2 6 2 2 7 3 3 4 5 5 8 1 1 3 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 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 15 15 15 16 16 16 5 17 17 8 18 18 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 132.2546 113.0766 114.6689 133.274 114.5588 112.1671 127.0711 114.0925 118.8364 127.4458 113.4138 119.1404 126.228 114.9812 118.7908 128.6683 118.3197 113.0119 112.7565 122.1855 125.0579 121.4384 119.6424 118.9192 120.8582 119.7171 119.4247 121.4605 119.4226 119.1169 122.2327 117.7835 119.9838 119.729 119.9939 120.277 120.3318 120.0172 119.651 119.7448 119.9846 120.2706 119.1172 120.6763 120.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 5 5 17 17 4 4 17 17 8 8 18 18 6 6 18 18 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 3 3 4 4 5 5 12 12 5 5 8 8 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 9 9 23 23 10 10 24 24 2 2 2 2 2 2 2 2 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 6 9 6 9 7 10 7 10 4 11 4 11 1 7 1 7 3 11 3 11 13 19 13 19 8 12 8 12 14 20 14 20 15 21 15 21 1 3 1 3 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 26 0.019 -179.9971 -179.9802 0.0038 0.0251 -179.9608 -179.9757 0.0384 -0.0713 179.9176 -179.9415 0.0475 -179.8786 0.2059 -0.0062 -179.9217 -0.0463 179.9651 179.9704 -0.0182 -179.9742 0.0328 0.0112 -179.9818 0.059 -179.9601 -179.9558 0.0251 179.963 -0.0331 -0.0242 179.9797 -179.9785 0.0124 0.0114 -179.9978 179.9032 -0.1889 -0.0786 179.8293 -0.0077 179.9991 179.9761 -0.017 0.0032 -179.9963 179.9963 -0.0033 0.005 -179.9962 -179.999 -0.0002 0.0031 179.9993 -179.9878 0.0084 -0.0114 179.9902 179.9816 -0.0168 -0.0104 179.9934 179.9891 -0.0071 0.0127 -179.9889 -179.9861 0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6260 LenP2D= 21481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.76D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01320 0.01417 0.01493 0.01499 0.01544 0.01665 0.01677 0.01740 0.01779 0.01832 0.01836 0.01963 0.01989 0.02013 0.02034 0.02046 0.02051 0.02140 0.02150 0.02152 0.02163 0.02179 0.02219 0.14514 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16034 0.16223 0.19889 0.22004 0.22024 0.22497 0.22616 0.23568 0.23885 0.24565 0.25010 0.25192 0.30365 0.33790 0.34626 0.34676 0.34753 0.34908 0.34959 0.35071 0.35181 0.35472 0.37866 0.38652 0.39587 0.40377 0.40776 0.41211 0.41973 0.42551 0.42994 0.43504 0.44042 0.44532 0.45358 0.45770 0.46035 0.46795 0.47410 0.50417 0.83769 RFO step: Lambda=-4.48505052D-06. 1 2 3 0.00152197 0.00000361 0.00000000 0.00000364 0.00000181 0.00000181 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 R26 R27 R28 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 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.41007 2.66896 2.65194 1.93150 2.68357 2.63916 1.93927 2.69182 2.68686 2.70315 2.70176 2.68318 2.83353 2.69016 2.65995 2.07555 2.65068 2.07569 2.66142 2.07457 2.65253 2.06874 2.66896 2.06805 2.67668 2.07031 2.06762 2.06725 2.34591 1.96579 1.97149 2.38170 1.99339 1.90809 2.19140 2.02589 2.06590 2.21657 2.00311 2.06350 2.19036 2.02071 2.07211 2.22947 2.06875 1.98497 2.02496 2.10567 2.15255 2.13543 2.06470 2.08305 2.12985 2.06873 2.08460 2.13513 2.06372 2.08434 2.14245 2.02596 2.11477 2.08100 2.09313 2.10906 2.09275 2.08590 2.10454 2.07680 2.09540 2.11099 2.06908 2.10441 2.10970 -0.00008 -3.14146 3.14149 0.00011 0.00022 3.14159 -3.14135 0.00002 -0.00052 3.14117 -3.14103 0.00066 -3.13850 0.00033 0.00204 3.14087 0.00025 -3.14144 -3.14156 -0.00007 3.14148 -0.00009 0.00009 -3.14149 -0.00039 3.14121 3.14143 -0.00015 -3.14132 0.00020 0.00007 -3.14159 3.14149 -0.00004 -0.00001 -3.14154 3.13888 0.00018 -0.00272 -3.14142 0.00018 -3.14151 -3.14141 0.00009 -0.00003 -3.14159 3.14154 -0.00001 0.00000 3.14156 -3.14152 0.00003 0.00007 -3.14156 -3.14159 -0.00002 -0.00011 3.14146 3.14158 -0.00003 -0.00004 3.14158 3.14151 -0.00005 0.00002 -3.14156 -3.14154 0.00007 -0.00003 0.00010 0.00010 -0.00002 0.00047 0.00018 -0.00012 -0.00004 0.00021 0.00004 0.00008 -0.00002 0.00028 0.00034 0.00000 -0.00013 0.00006 -0.00014 0.00010 -0.00011 0.00019 -0.00017 -0.00033 0.00000 -0.00038 0.00001 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00027 -0.00002 0.00029 0.00017 -0.00008 -0.00009 0.00006 -0.00033 0.00027 -0.00009 0.00004 0.00005 -0.00023 -0.00034 0.00057 -0.00046 0.00012 0.00034 -0.00002 0.00013 -0.00011 -0.00012 0.00025 -0.00014 -0.00003 0.00010 -0.00007 0.00004 0.00012 -0.00016 0.00007 -0.00003 -0.00003 0.00005 -0.00005 0.00000 0.00003 0.00002 -0.00005 0.00009 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00009 0.00004 -0.00009 0.00005 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00005 0.00009 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00027 -0.00007 -0.00011 -0.00003 0.00067 -0.00013 -0.00018 0.00013 -0.00008 0.00033 0.00020 0.00030 0.00045 0.00004 0.00001 -0.00012 -0.00001 0.00000 0.00001 -0.00008 -0.00011 0.00017 0.00003 0.00024 0.00004 0.00005 0.00004 -0.00017 -0.00010 0.00027 -0.00010 0.00014 -0.00004 0.00006 -0.00022 0.00016 0.00008 -0.00029 0.00021 0.00021 -0.00011 -0.00010 0.00025 -0.00029 0.00003 -0.00032 0.00066 -0.00034 -0.00005 0.00005 0.00000 -0.00004 -0.00009 0.00013 0.00002 -0.00002 0.00001 0.00012 0.00009 -0.00022 -0.00008 0.00013 -0.00005 -0.00005 0.00021 -0.00016 0.00005 0.00004 -0.00009 0.00004 0.00011 -0.00014 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00005 0.00001 0.00002 -0.00005 -0.00006 0.00001 -0.00001 -0.00016 0.00017 -0.00021 0.00012 -0.00005 -0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00006 0.00004 0.00004 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00017 -0.00017 0.00019 -0.00015 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00071 -0.00026 0.00033 0.00015 0.00113 -0.00071 -0.00006 0.00026 0.00026 0.00026 -0.00037 -0.00034 0.00016 -0.00001 -0.00007 -0.00036 0.00032 -0.00036 0.00021 -0.00033 0.00051 -0.00028 -0.00100 -0.00005 -0.00122 -0.00005 -0.00012 -0.00018 0.00034 0.00013 -0.00048 -0.00080 -0.00062 0.00142 0.00049 0.00007 -0.00056 0.00003 -0.00070 0.00067 -0.00067 0.00031 0.00036 -0.00131 -0.00063 0.00195 -0.00103 -0.00087 0.00192 0.00004 0.00066 -0.00070 -0.00047 0.00157 -0.00111 -0.00013 0.00059 -0.00047 -0.00001 0.00055 -0.00053 0.00033 -0.00031 -0.00002 0.00019 -0.00055 0.00035 -0.00005 0.00011 -0.00007 0.00024 -0.00035 0.00011 -0.00007 -0.00063 0.00059 0.00003 0.00060 0.00105 -0.00006 0.00039 -0.00054 -0.00075 -0.00073 -0.00095 -0.00589 0.00269 -0.00571 0.00288 -0.00081 -0.00059 -0.00024 -0.00002 0.00042 0.00034 -0.00010 -0.00017 0.00105 0.00091 0.00058 0.00044 -0.00067 -0.00045 -0.00026 -0.00004 0.00036 0.00018 0.00016 -0.00002 0.00611 -0.00285 0.00625 -0.00272 -0.00044 -0.00004 -0.00056 -0.00016 0.00008 -0.00001 0.00016 0.00007 0.00003 0.00012 -0.00019 -0.00010 -0.00018 -0.00011 0.00000 0.00007 0.00021 0.00026 -0.00020 -0.00016 0.00006 -0.00001 0.00015 0.00007 -0.00001 -0.00005 -0.00010 -0.00014 0.00030 0.00001 0.00025 0.00004 0.00110 -0.00004 -0.00019 0.00008 0.00039 0.00018 -0.00004 -0.00015 0.00046 0.00044 -0.00002 -0.00035 0.00020 -0.00037 0.00021 -0.00032 0.00044 -0.00038 -0.00083 -0.00002 -0.00099 -0.00001 -0.00008 -0.00014 0.00018 0.00003 -0.00021 -0.00090 -0.00047 0.00138 0.00056 -0.00016 -0.00040 0.00010 -0.00099 0.00089 -0.00045 0.00019 0.00026 -0.00106 -0.00092 0.00198 -0.00136 -0.00023 0.00157 -0.00001 0.00070 -0.00070 -0.00050 0.00148 -0.00098 -0.00011 0.00057 -0.00046 0.00011 0.00064 -0.00075 0.00026 -0.00018 -0.00008 0.00014 -0.00034 0.00019 0.00000 0.00015 -0.00015 0.00028 -0.00024 -0.00004 -0.00007 -0.00065 0.00062 0.00003 0.00063 0.00110 -0.00006 0.00041 -0.00058 -0.00081 -0.00072 -0.00095 -0.00605 0.00286 -0.00591 0.00300 -0.00086 -0.00062 -0.00026 -0.00003 0.00044 0.00037 -0.00010 -0.00018 0.00111 0.00095 0.00063 0.00047 -0.00070 -0.00047 -0.00027 -0.00005 0.00038 0.00019 0.00017 -0.00002 0.00629 -0.00303 0.00644 -0.00287 -0.00045 -0.00004 -0.00059 -0.00017 0.00008 -0.00001 0.00016 0.00007 0.00004 0.00013 -0.00019 -0.00010 -0.00018 -0.00011 0.00000 0.00008 0.00021 0.00026 -0.00022 -0.00018 0.00006 -0.00002 0.00015 0.00007 0.00000 -0.00005 -0.00009 -0.00014 2.41037 2.66896 2.65219 1.93154 2.68467 2.63913 1.93908 2.69190 2.68725 2.70332 2.70172 2.68304 2.83399 2.69060 2.65992 2.07520 2.65088 2.07532 2.66163 2.07425 2.65296 2.06836 2.66813 2.06803 2.67569 2.07031 2.06754 2.06711 2.34609 1.96582 1.97128 2.38080 1.99292 1.90947 2.19195 2.02573 2.06550 2.21668 2.00212 2.06438 2.18991 2.02091 2.07237 2.22841 2.06783 1.98694 2.02360 2.10544 2.15412 2.13543 2.06541 2.08235 2.12935 2.07021 2.08363 2.13501 2.06429 2.08388 2.14256 2.02660 2.11402 2.08125 2.09295 2.10898 2.09289 2.08556 2.10473 2.07680 2.09555 2.11084 2.06936 2.10417 2.10966 -0.00015 3.14108 -3.14108 0.00014 0.00085 -3.14050 -3.14141 0.00043 -0.00110 3.14036 3.14143 -0.00029 3.13864 0.00319 -0.00387 -3.13931 -0.00060 3.14112 3.14137 -0.00009 -3.14126 0.00027 -0.00001 3.14152 0.00073 -3.14102 -3.14112 0.00031 3.14116 -0.00027 -0.00021 3.14155 -3.14131 0.00015 0.00016 -3.14156 -3.13801 -0.00285 0.00373 3.13889 -0.00027 -3.14154 3.14119 -0.00008 0.00005 3.14159 -3.14148 0.00006 0.00004 -3.14150 3.14147 -0.00007 -0.00012 3.14152 -3.14158 0.00005 0.00010 -3.14146 3.14136 -0.00021 0.00001 3.14156 -3.14153 0.00002 0.00002 3.14158 3.14156 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000569 0.000131 0.006442 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.133608e-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 R26 R27 R28 1 2 2 2 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 4 5 17 6 8 18 6 9 7 10 11 8 12 13 19 14 20 15 21 16 22 15 23 16 24 25 26 1.2754 1.4124 1.4033 1.0221 1.4201 1.3966 1.0262 1.4244 1.4218 1.4304 1.4297 1.4199 1.4994 1.4236 1.4076 1.0983 1.4027 1.0984 1.4084 1.0978 1.4037 1.0947 1.4124 1.0944 1.4164 1.0956 1.0941 1.0939 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-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 A41 A42 A43 A44 A45 4 4 5 6 6 8 2 2 6 2 2 7 3 3 4 5 5 8 1 1 3 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 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 15 15 15 16 16 16 5 17 17 8 18 18 6 9 9 7 10 10 4 11 11 8 12 12 3 7 7 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 13 25 25 14 26 26 134.4108 112.6312 112.958 136.4614 114.213 109.3256 125.5578 116.0747 118.3675 127.0003 114.77 118.2297 125.4984 115.7784 118.7232 127.7392 118.5305 113.7302 116.0216 120.6461 123.332 122.3513 118.2987 119.35 122.0314 118.5296 119.439 122.3337 118.2423 119.424 122.7533 116.0791 121.1675 119.2324 119.9276 120.84 119.9056 119.5131 120.5812 118.9919 120.0573 120.9508 118.5494 120.5739 120.8767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 5 5 17 17 4 4 17 17 8 8 18 18 6 6 18 18 2 2 9 9 2 2 6 6 2 2 10 10 2 2 7 7 3 3 4 4 5 5 12 12 5 5 8 8 4 4 19 19 5 5 20 20 6 6 21 21 7 7 22 22 9 9 23 23 10 10 24 2 2 2 2 2 2 2 2 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 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 6 9 6 9 7 10 7 10 4 11 4 11 1 7 1 7 3 11 3 11 13 19 13 19 8 12 8 12 14 20 14 20 15 21 15 21 1 3 1 3 16 22 16 22 15 23 15 23 16 24 16 24 13 25 13 25 14 26 14 26 11 25 11 25 12 26 12 -0.0046 180.0077 -180.0059 0.0063 0.0126 -180.0 -179.9861 0.0013 -0.0298 179.9758 180.0324 0.038 180.1772 0.0187 0.1171 -180.0414 0.0145 180.0087 180.0019 -0.0038 -180.0062 -0.0052 0.0051 180.0062 -0.0221 -180.0218 -180.0091 -0.0087 180.0154 0.0115 0.0039 180.0001 -180.0057 -0.0023 -0.0005 -179.9971 -180.1553 0.0104 -0.1556 180.0101 0.0103 -179.9951 180.0106 0.0052 -0.0019 180.0002 -180.003 -0.0008 0.0 -180.0021 180.0039 0.0018 0.0038 180.002 -179.9997 -0.0014 -0.0064 -180.0074 179.9993 -0.0017 -0.0025 179.9992 -180.0047 -0.003 0.0011 180.0021 180.0032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,13,15,12,10,9,11,7,5,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.396460 0.000000 2.201132 3.108903 0.000000 4.404462 1.423592 2.524469 0.000000 3.686360 1.397663 3.160488 2.579909 0.000000 3.585897 2.539470 1.417282 1.413131 3.216605 0.000000 2.365378 2.514170 2.557412 3.210553 1.406250 3.232624 0.000000 1.228497 3.174903 1.412017 3.222306 2.592837 2.597329 1.470247 0.000000 5.786305 2.382662 3.779944 1.415914 3.750619 2.435535 4.583120 4.625045 0.000000 4.807367 2.365485 4.581906 3.762612 1.432202 4.604361 2.447493 3.858597 4.683982 0.000000 4.541600 3.790880 2.389294 2.435014 4.617804 1.415973 4.613794 3.773967 2.777991 5.982278 0.000000 2.693613 3.762923 3.757535 4.616029 2.427676 4.619675 1.421214 2.411466 5.965048 2.777876 5.970950 0.000000 6.406790 3.686975 4.234901 2.448234 4.994474 2.823417 5.628590 5.361559 1.390908 6.032620 2.412185 7.045349 0.000000 4.956582 3.656383 5.316269 4.993255 2.448096 5.635189 2.826328 4.285471 6.020401 1.382383 7.047133 2.405592 7.343352 0.000000 5.879988 4.238919 3.689824 2.822838 5.347493 2.448332 5.641005 5.014625 2.412210 6.584879 1.390656 7.047675 1.398285 7.789440 0.000000 4.075778 4.216317 4.987714 5.352346 2.827230 5.650853 2.456207 3.720881 6.577192 2.419152 7.051347 1.383873 7.794870 1.406328 8.000601 0.000000 5.400185 1.028852 4.115192 2.057507 2.052402 3.387790 3.376676 4.186495 2.429623 2.426029 4.488104 4.474830 3.820436 3.808089 4.664996 4.661346 0.000000 2.284734 4.128531 1.036100 3.396301 4.173543 2.074329 3.418730 2.042374 4.507318 5.582754 2.469583 4.447915 4.696432 6.233491 3.859949 5.761851 5.122105 0.000000 6.548649 2.560701 4.684947 2.172940 3.943859 3.425008 5.024892 5.341656 1.090593 4.567747 3.868505 6.320893 2.142686 5.948283 3.394827 6.719103 2.144354 5.493926 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.96715 0.85067 1.29655 1.09297 1.02282 0.42891 0.23496 0.37168 1.15905 0.83120 0.81103 0.77713 0.95407 0.97246 1.20593 0.11138 0.20091 0.48718 1.15916 0.83105 0.82114 0.77277 0.96067 0.97233 1.18138 0.10875 0.18391 0.48401 1.17430 0.81402 0.76177 0.27705 0.84108 0.91811 0.84067 -0.03625 -0.14847 0.19705 1.17437 0.81389 0.76666 0.31120 0.84375 0.94810 0.78849 -0.02828 -0.18070 0.17862 1.17430 0.81402 0.76151 0.29178 0.89116 0.87418 0.83696 -0.07592 -0.11009 0.20027 1.17420 0.81393 0.74761 0.42692 0.91835 0.88775 0.85804 -0.03562 -0.09696 0.25406 1.17448 0.81390 0.79489 0.20533 0.85373 0.91589 0.74703 0.09285 0.10534 0.16092 1.17431 0.81409 0.74850 0.54536 0.92297 0.92156 0.79985 0.07420 0.16090 0.26779 1.17429 0.81409 0.74688 0.53152 0.92253 0.91500 0.81146 0.09769 0.16086 0.27143 1.17431 0.81409 0.74939 0.54215 0.90855 0.93768 0.79542 0.04280 0.17508 0.26322 1.17440 0.81398 0.75711 0.55989 0.91319 0.97337 0.72305 0.01916 0.13693 0.21528 1.17436 0.81415 0.75336 0.51057 0.92897 0.92902 0.77309 0.07003 0.04986 0.24207 1.17441 0.81409 0.75990 0.51234 0.93609 0.93985 0.73707 0.04286 0.06017 0.23014 1.17435 0.81415 0.75314 0.51372 0.93994 0.91813 0.77348 0.12312 -0.00587 0.24235 1.17432 0.81415 0.74867 0.52793 0.94633 0.91182 0.78575 0.15180 -0.03064 0.25343 0.49642 0.19713 0.48511 0.18503 0.51936 0.26114 0.52011 0.25897 0.51784 0.25762 0.50658 0.21545 0.51844 0.24859 0.51792 0.25021 0.51814 0.24819 0.51873 0.24298 1.5502 -3.7242 0.0019 4.0339 -80.4680 -86.2186 -98.8997 7.9427 -0.0100 0.0290 8.0608 2.3102 -10.3710 7.9427 -0.0100 0.0290 -6.7513 -47.4687 -0.0282 25.8598 -3.6743 0.0584 -3.5117 6.8432 0.0181 0.0092 -3193.6440 -1189.0582 -106.3160 14.5419 -0.0743 77.4599 0.1747 0.0929 -0.1261 -727.7402 -706.7370 -234.6534 0.1191 -0.0428 -8.2105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,13,15,12,10,9,11,7,5,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.459313 0.000000 2.267109 3.070387 0.000000 4.500859 1.412350 2.528821 0.000000 3.757243 1.403345 3.142582 2.595791 0.000000 3.664145 2.522623 1.420084 1.424448 3.226550 0.000000 2.413378 2.536087 2.549538 3.255313 1.430443 3.261524 0.000000 1.275353 3.193426 1.396586 3.265620 2.630608 2.615812 1.499440 0.000000 5.884039 2.404501 3.787885 1.421825 3.783256 2.444422 4.638712 4.670508 0.000000 4.862025 2.386358 4.560554 3.777168 1.429712 4.613465 2.454579 3.889409 4.722019 0.000000 4.609028 3.782315 2.405511 2.447263 4.632566 1.419880 4.643623 3.784531 2.782364 5.997362 0.000000 2.730205 3.788862 3.763684 4.661245 2.453152 4.653725 1.423574 2.448043 6.021704 2.786659 6.006144 0.000000 6.515442 3.722493 4.267715 2.478860 5.044302 2.852553 5.699750 5.416963 1.407584 6.086830 2.430308 7.118374 0.000000 5.020950 3.700651 5.325645 5.037393 2.477677 5.674441 2.851169 4.340846 6.083012 1.402680 7.090847 2.424238 7.423069 0.000000 5.973509 4.266072 3.725975 2.858313 5.393848 2.477625 5.703773 5.055832 2.432637 6.634177 1.408362 7.113657 1.412351 7.865744 0.000000 4.130749 4.263642 5.009638 5.410466 2.867217 5.701401 2.481727 3.779237 6.649845 2.440275 7.104602 1.403657 7.884800 1.416438 8.085535 0.000000 5.452134 1.022105 4.073412 2.037253 2.032988 3.370070 3.381145 4.196016 2.453408 2.427438 4.482163 4.481509 3.860669 3.829924 4.696988 4.686048 0.000000 2.302574 4.081351 1.026216 3.392711 4.143550 2.065221 3.389375 1.988006 4.507863 5.548200 2.482223 4.432439 4.723067 6.226769 3.890325 5.764459 5.073076 0.000000 6.643231 2.580972 4.687477 2.169923 3.965620 3.433834 5.072430 5.385654 1.098333 4.596691 3.880692 6.368224 2.168674 5.998362 3.426665 6.779749 2.170550 5.491483 0.000000 5.856316 2.561029 5.262827 3.951022 2.179603 5.042220 3.445857 4.796482 4.591437 1.098408 6.341930 3.885065 5.997854 2.165300 6.760979 3.433294 2.139046 6.281625 4.214090 0.000000 4.490245 4.679300 2.575871 3.434672 5.337458 2.167136 5.077399 3.946479 3.880164 6.749715 1.097816 6.338699 3.425147 7.726304 2.169748 7.557219 5.465451 2.191851 4.978486 7.209335 0.000000 2.269445 4.668581 3.934800 5.345578 3.422812 5.066319 2.143644 2.538297 6.752136 3.880776 6.313178 1.094732 7.729537 3.429856 7.540826 2.181566 5.451268 4.375108 7.216054 4.979148 6.462690 0.000000 7.608979 4.576125 5.361992 3.462458 5.949879 3.946762 6.715011 6.500941 2.171626 6.872002 3.430693 8.123703 1.094363 8.245426 2.185652 8.813750 4.521354 5.796111 2.491923 6.642473 4.340761 8.777196 0.000000 6.085933 4.550074 6.407036 5.937150 3.461624 6.686731 3.946589 5.436025 6.862229 2.163751 8.094098 3.424883 8.240218 1.095562 8.791133 2.187586 4.483176 7.318437 6.635615 2.482244 8.772277 4.350887 8.991592 0.000000 6.762433 5.360127 4.579026 3.952305 6.476244 3.461791 6.720204 5.954833 3.432659 7.727491 2.173528 8.115279 2.186635 8.951162 1.094135 9.133476 5.769503 4.550639 4.341404 7.848194 2.495717 8.476275 2.536085 9.883260 0.000000 4.735923 5.357233 5.929913 6.495052 3.961107 6.724224 3.468446 4.621562 7.743438 3.436640 8.112068 2.174636 8.971768 2.189380 9.137515 1.093941 5.755149 6.602361 7.865068 4.342754 8.500883 2.526665 9.906420 2.535221 10.173780 0.000000 1.1291975 0.3779601 0.2831765 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= 176 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6248 LenP2D= 21406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.939676355214 -684.847311902603 0.092364452611 -685.132572945990 -0.285261043387 -685.146589703992 -0.014016758002 -685.223731908392 -0.077142204400 -685.231225895301 -0.007493986909 -685.232183764055 -0.000957868754 -685.232264258523 -0.000080494468 -685.232275166559 -0.000010908036 -685.232244349873 0.000030816686 -685.232243998082 0.000000351791 -685.232244651569 -0.000000653486 -685.232244702238 -0.000000050669 -685.232244723732 -0.000000021494 -685.232244727000 -0.000000003268 -685.232244727111 -0.000000000111 -685.232244727113 -0.000000000002 -685.232244727 17 6.823980565475e+02 -3.593960551284e+03 1.226954181120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09895864e-01 -1.46520627e+00 7.55308514e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.035648076 0.058121526 -0.000104787 0.006954551 0.006314262 -0.000038178 0.001350833 -0.012029850 -0.000046092 -0.008780185 -0.015018204 0.000005859 0.005965906 -0.022838903 0.000019670 -0.001271144 0.010776985 0.000013033 -0.008429310 0.003111765 -0.000030108 0.045141596 -0.023745872 0.000190214 -0.002845625 0.000932078 -0.000009793 0.007337093 0.004736974 -0.000004013 -0.004589248 0.001495461 -0.000007291 0.000542715 0.012229535 -0.000012452 0.010065113 -0.007437097 -0.000005294 -0.012394818 -0.006104012 -0.000000856 0.012976299 0.003040665 0.000010566 -0.011074278 -0.001530089 0.000016766 -0.001158477 0.006948407 0.000008483 -0.008012239 -0.008075114 -0.000010406 -0.002647402 -0.004168726 0.000001370 0.003435745 -0.005507651 0.000000420 -0.001087027 0.004180124 0.000006456 0.003778237 -0.002929224 -0.000006494 0.002916125 -0.002795450 -0.000000961 -0.001389196 -0.002722984 0.000000810 0.003515545 0.001425132 0.000001452 -0.004652731 0.001590264 0.000001626 0.058121526 0.011210973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.240076593565 -685.240125647716 -0.000049054152 -685.240087530562 0.000038117155 -685.240143615578 -0.000056085017 -685.240145033205 -0.000001417626 -685.240145159083 -0.000000125878 -685.240145184662 -0.000000025579 -685.240145185654 -0.000000000992 -685.240145185821 -0.000000000167 -685.240145185860 -0.000000000039 -685.240145186 10 6.818440371748e+02 -3.577585518545e+03 1.219041599330e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S 1.13252 0.85919 0.97101 0.86982 1.27593 1.07040 1.02796 0.43583 0.25646 0.38709 1.15904 0.83122 0.81121 0.76894 0.95512 0.97882 1.20539 0.10216 0.19926 0.48578 1.15914 0.83108 0.82160 0.76029 0.96734 0.98313 1.17426 0.09553 0.17883 0.47656 1.17432 0.81403 0.76266 0.28208 0.84283 0.91602 0.83440 -0.04197 -0.13697 0.19589 1.17439 0.81392 0.76520 0.32513 0.83686 0.94163 0.79019 -0.02775 -0.17951 0.18311 1.17431 0.81404 0.76064 0.30236 0.88299 0.86912 0.84155 -0.07730 -0.10361 0.20299 1.17427 0.81395 0.74636 0.45723 0.91319 0.87402 0.84501 -0.04369 -0.10968 0.25540 1.17453 0.81396 0.79135 0.24548 0.84845 0.89953 0.73792 0.11695 0.09719 0.17176 1.17433 0.81411 0.74722 0.55494 0.91420 0.91641 0.80080 0.06514 0.15594 0.27086 1.17431 0.81411 0.74572 0.54520 0.91583 0.90928 0.81036 0.08962 0.15429 0.27498 1.17434 0.81410 0.74912 0.55350 0.90270 0.93308 0.79112 0.03759 0.16638 0.26437 1.17442 0.81399 0.75774 0.56782 0.90868 0.97298 0.71891 0.01562 0.13795 0.21687 1.17439 0.81417 0.75372 0.52329 0.92140 0.92345 0.76654 0.07044 0.04917 0.24453 1.17444 0.81412 0.75948 0.52425 0.92583 0.93522 0.73544 0.04799 0.05950 0.23432 1.17438 0.81418 0.75244 0.52728 0.93290 0.90941 0.77207 0.12220 -0.00063 0.24689 1.17436 0.81418 0.74873 0.53912 0.93977 0.90434 0.78023 0.14902 -0.02464 0.25640 0.50009 0.19705 0.49007 0.17966 0.51592 0.26999 0.51603 0.27090 0.51504 0.26514 0.50780 0.21146 0.51540 0.25304 0.51568 0.25384 0.51519 0.25191 0.51517 0.24975 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 25 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.286205 -0.496918 -0.447750 0.356710 0.376836 0.332916 0.073942 0.102882 -0.413957 -0.433710 -0.386305 -0.284995 -0.241106 -0.210582 -0.251130 -0.281522 0.302859 0.330271 0.214096 0.213074 0.219823 0.280742 0.231559 0.230481 0.232900 0.235088 0.00000 7.09367969e-01 -1.54355334e+00 6.57000732e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8030 -3.9233 0.0017 4.3178 -80.1265 -87.3498 -99.3756 8.2924 -0.0042 0.0206 8.8242 1.6008 -10.4250 8.2924 -0.0042 0.0206 -4.4397 -52.3791 -0.0867 27.4635 -5.2664 -0.0371 -3.2384 6.6029 -0.0182 0.0022 -3232.5169 -1227.1504 -107.3855 20.4939 0.0684 88.8234 -0.0454 0.1678 -0.2194 -741.9520 -722.4096 -238.9353 0.0577 0.0332 -5.6197 0 -685.2401452 7.526E-9 2.327E-4 6.5605544,1.1901838,-7.7507383,6.1652245,-0.0031265,0.0153492 C01 [X(C13H10N2O1)] 0.709368 -1.5435533 0.000657 @ 0.000237725 0.000070039 0.000172878 -0.000005879 -0.000294594 0.000017435 -0.000195767 0.001043504 0.000069556 -0.000218684 0.000347429 -0.000013979 -0.000341107 0.000403598 0.000002167 0.000467506 -0.000480374 0.000047208 0.000042731 0.000287201 0.000092714 0.000017180 -0.000559153 -0.000384621 -0.000012480 -0.000275537 0.000000786 0.000466585 -0.000436191 -0.000009365 -0.000178992 0.000223344 0.000007104 -0.000153738 0.000093081 0.000023132 0.000051045 0.000324299 0.000000893 -0.000201592 0.000418227 0.000003686 0.000042689 -0.000349597 -0.000008161 -0.000056606 -0.000463128 -0.000008476 0.000001266 0.000015319 0.000001816 0.000104291 -0.000167017 -0.000012190 0.000137709 0.000102318 0.000001016 -0.000224214 0.000087235 -0.000001069 0.000063804 -0.000129629 0.000000729 -0.000088484 -0.000195135 -0.000004037 -0.000000287 -0.000002153 0.000002142 0.000008515 -0.000017814 0.000003226 -0.000005573 -0.000039589 -0.000001115 0.000042358 -0.000005681 -0.000003473 200.1518999999999 AuxInfo=1/0/N:16,14,13,15,12,10,9,11,7,5,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000201327 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,14,13,15,12,10,9,11,7,5,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17156.inp" -scrdir="/scratch/" chk=000201327-Freq.chk nprocshared=4 mem=7GB #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 000201327 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 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 2 2 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 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| 0.001044 0.000233 0.006230 0.001597 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.821066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.4597761977 180 424 180 55 55 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 26 26 26 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 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,13,15,12,10,9,11,7,5,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.459313 0.000000 2.267109 3.070388 0.000000 4.500859 1.412351 2.528821 0.000000 3.757243 1.403345 3.142582 2.595791 0.000000 3.664145 2.522624 1.420085 1.424448 3.226550 0.000000 2.413378 2.536087 2.549539 3.255313 1.430443 3.261524 0.000000 1.275352 3.193427 1.396586 3.265620 2.630608 2.615813 1.499441 0.000000 5.884038 2.404500 3.787885 1.421825 3.783256 2.444421 4.638712 4.670508 0.000000 4.862024 2.386357 4.560554 3.777168 1.429712 4.613465 2.454578 3.889409 4.722019 0.000000 4.609027 3.782315 2.405511 2.447262 4.632565 1.419879 4.643622 3.784531 2.782363 5.997361 0.000000 2.730206 3.788862 3.763684 4.661245 2.453151 4.653725 1.423573 2.448042 6.021703 2.786658 6.006143 0.000000 6.515442 3.722493 4.267715 2.478860 5.044302 2.852553 5.699750 5.416964 1.407584 6.086830 2.430308 7.118374 0.000000 5.020949 3.700651 5.325645 5.037393 2.477677 5.674440 2.851169 4.340845 6.083012 1.402680 7.090846 2.424237 7.423069 0.000000 5.973509 4.266072 3.725975 2.858313 5.393847 2.477625 5.703773 5.055833 2.432636 6.634177 1.408363 7.113657 1.412350 7.865743 0.000000 4.130749 4.263641 5.009638 5.410466 2.867217 5.701401 2.481727 3.779237 6.649844 2.440275 7.104602 1.403657 7.884800 1.416437 8.085535 0.000000 5.452134 1.022104 4.073412 2.037253 2.032988 3.370069 3.381145 4.196017 2.453408 2.427438 4.482162 4.481509 3.860669 3.829924 4.696988 4.686048 0.000000 2.302574 4.081351 1.026216 3.392711 4.143549 2.065221 3.389374 1.988005 4.507862 5.548199 2.482223 4.432439 4.723067 6.226768 3.890326 5.764459 5.073075 0.000000 6.643231 2.580972 4.687477 2.169924 3.965620 3.433834 5.072430 5.385655 1.098334 4.596691 3.880693 6.368223 2.168674 5.998362 3.426664 6.779749 2.170550 5.491483 0.000000 5.856316 2.561028 5.262827 3.951023 2.179604 5.042220 3.445857 4.796482 4.591437 1.098408 6.341930 3.885065 5.997854 2.165299 6.760979 3.433293 2.139046 6.281625 4.214090 0.000000 4.490245 4.679300 2.575871 3.434671 5.337457 2.167136 5.077399 3.946479 3.880164 6.749714 1.097816 6.338699 3.425147 7.726303 2.169748 7.557219 5.465451 2.191852 4.978486 7.209335 0.000000 2.269446 4.668581 3.934800 5.345579 3.422812 5.066320 2.143645 2.538297 6.752136 3.880776 6.313177 1.094733 7.729537 3.429856 7.540826 2.181567 5.451268 4.375108 7.216054 4.979148 6.462690 0.000000 7.608979 4.576125 5.361992 3.462458 5.949879 3.946762 6.715011 6.500942 2.171626 6.872002 3.430693 8.123702 1.094363 8.245426 2.185651 8.813750 4.521354 5.796111 2.491924 6.642473 4.340760 8.777196 0.000000 6.085933 4.550074 6.407036 5.937150 3.461624 6.686731 3.946589 5.436026 6.862229 2.163751 8.094098 3.424882 8.240218 1.095563 8.791133 2.187586 4.483176 7.318437 6.635615 2.482244 8.772277 4.350887 8.991592 0.000000 6.762433 5.360127 4.579026 3.952305 6.476243 3.461791 6.720204 5.954834 3.432659 7.727491 2.173529 8.115279 2.186634 8.951162 1.094135 9.133476 5.769502 4.550640 4.341403 7.848194 2.495717 8.476275 2.536084 9.883260 0.000000 4.735924 5.357233 5.929914 6.495052 3.961108 6.724224 3.468447 4.621562 7.743438 3.436640 8.112068 2.174637 8.971768 2.189380 9.137515 1.093942 5.755150 6.602362 7.865068 4.342754 8.500884 2.526666 9.906420 2.535221 10.173781 0.000000 C13H10N2O 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 0 0 200.1518999999999 AuxInfo=1/0/N:16,14,13,15,12,10,9,11,7,5,4,6,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s5;s1s3s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s2;s3;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1291976 0.3779601 0.2831766 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= 6786 NPrTT= 35346 LenC2= 6248 LenP2D= 21406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.953889287124 -684.805389540306 0.148499746818 -685.135651866609 -0.330262326304 -685.144546740219 -0.008894873609 -685.188263023953 -0.043716283734 -685.239459128803 -0.051196104850 -685.239886736558 -0.000427607755 -685.240131568853 -0.000244832295 -685.240156610471 -0.000025041618 -685.240161997164 -0.000005386693 -685.240143928399 0.000018068765 -685.240144099962 -0.000000171563 -685.240144034390 0.000000065571 -685.240144153533 -0.000000119143 -685.240144167055 -0.000000013521 -685.240144167381 -0.000000000326 -685.240144167463 -0.000000000082 -685.240144167475 -0.000000000012 -685.240144167 18 6.818440482719e+02 -3.577585628874e+03 1.219041660237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 8.36D+02 1.81D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.11D+02 2.41D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 6.53D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 4.30D-04 3.50D-03. 63 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 9.29D-08 3.09D-05. 15 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 1.09D-11 3.07D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 2.31D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.197 3.722 172.316 0.003 -0.005 59.847 551.595 35.245 406.319 0.033 0.025 88.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1381S Sat Nov 4 02:39:52 2017 -18.73826 -14.04678 -14.04210 -10.01299 -9.97306 -9.96855 -9.96664 -9.92615 -9.91888 -9.91836 -9.91803 -9.91599 -9.91360 -9.91171 -9.90888 -9.90427 -0.95629 -0.89571 -0.85935 -0.79149 -0.77011 -0.70609 -0.70088 -0.68843 -0.65915 -0.61084 -0.58623 -0.56239 -0.55503 -0.54377 -0.49306 -0.48687 -0.47585 -0.45153 -0.42752 -0.41899 -0.40701 -0.40156 -0.39672 -0.39163 -0.37838 -0.35941 -0.35864 -0.34794 -0.33780 -0.32686 -0.32535 -0.31210 -0.29640 -0.27702 -0.24184 -0.23265 -0.21297 -0.20842 -0.17018 -0.08716 -0.04865 -0.04291 -0.01099 0.01661 0.04209 0.06261 0.07950 0.09296 0.10313 0.11481 0.12212 0.12801 0.12931 0.13432 0.14541 0.15947 0.16401 0.17753 0.18582 0.20092 0.20808 0.21062 0.21840 0.22565 0.23967 0.25031 0.26483 0.27371 0.27411 0.27710 0.28916 0.29067 0.29961 0.31455 0.31466 0.32494 0.32620 0.33496 0.35115 0.35659 0.36419 0.36649 0.36787 0.36844 0.37105 0.38085 0.39482 0.40040 0.40499 0.41125 0.41695 0.42633 0.42756 0.44223 0.44317 0.44639 0.48441 0.48670 0.50655 0.50854 0.52997 0.53829 0.55927 0.57523 0.59953 0.61174 0.61497 0.62185 0.62650 0.63999 0.64659 0.67042 0.68818 0.69225 0.71564 0.72984 0.78921 0.79849 0.81922 0.84840 0.85535 0.87862 0.90832 0.92032 0.93019 0.94651 0.95811 0.98240 0.98948 1.00464 1.01113 1.04078 1.07435 1.11399 1.13342 1.14061 1.15006 1.17942 1.20877 1.21795 1.23581 1.27368 1.31477 1.43593 1.45789 1.50115 1.50551 1.72267 22.24621 22.32088 22.49848 22.54613 22.56641 22.57138 22.59212 22.64852 22.65433 22.67246 22.68895 22.76758 22.77288 31.51055 31.52259 41.56735 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 25 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.286204 -0.496922 -0.447751 0.356707 0.376833 0.332922 0.073952 0.102883 -0.413959 -0.433712 -0.386309 -0.284994 -0.241105 -0.210582 -0.251129 -0.281523 0.302860 0.330271 0.214096 0.213074 0.219824 0.280740 0.231558 0.230480 0.232900 0.235088 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 15 16 O N N C C C C C C C C C C C C C -0.286204 -0.194061 -0.117480 0.356707 0.376833 0.332922 0.073952 0.102883 -0.199862 -0.220638 -0.166485 -0.004254 -0.009547 0.019898 -0.018229 -0.046436 0.00000 -7.13207028e-01 -1.54178314e+00 -1.21974641e-03 2.78196948e+02 3.72175482e+00 1.72316437e+02 2.71014940e-03 -4.84085287e-03 5.98469049e+01 -21.6010 -2.5316 -2.1153 -0.0004 -0.0004 0.0009 16.6201 74.5243 128.3958 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 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|A|A|A|A|A|A -19.3241 74.5205 128.3903 174.5531 231.3152 232.8872 271.1930 320.2692 327.5493 377.0234 423.1848 458.0164 460.1540 511.1157 539.4282 573.9676 595.2816 613.5025 639.2798 641.6329 659.7475 689.1596 712.1147 722.6740 747.8958 758.7837 777.9169 808.4244 843.4429 861.2370 862.9346 913.4948 917.3470 959.6515 967.3979 1000.0024 1040.8064 1057.2228 1083.9555 1127.7736 1135.3528 1174.6579 1176.1159 1220.2216 1224.6744 1254.9683 1285.5720 1295.5930 1354.7294 1393.1086 1398.4241 1414.1691 1434.8071 1459.4306 1485.4356 1514.4263 1537.5640 1577.7768 1600.0991 1615.9199 1622.5343 1630.1817 3105.5131 3106.3590 3115.6315 3141.7609 3150.2774 3155.0030 3173.3983 3173.6507 3488.1236 3524.5633 4.9282 4.8690 5.3204 4.2610 4.0040 4.7208 4.3310 6.4035 7.2745 10.3328 3.4373 2.9810 8.1084 2.6110 3.4749 6.6002 1.3895 7.0451 2.3016 6.3772 6.5724 6.1603 3.3596 1.8384 1.4224 1.6071 1.9825 5.2203 1.4828 5.5056 1.5004 6.0638 1.3846 1.3126 1.3490 1.3367 3.1361 2.1039 3.0441 1.8495 1.7022 1.0774 1.1131 2.8832 1.9989 1.4523 1.5747 3.8263 3.2510 2.7085 4.0127 2.7181 2.4768 3.0813 2.7252 2.8806 2.5814 3.5194 5.0838 4.7066 4.7198 3.9306 1.0885 1.0889 1.0894 1.0892 1.0905 1.0918 1.1003 1.0999 1.0741 1.0746 0.0011 0.0159 0.0517 0.0765 0.1262 0.1509 0.1877 0.3870 0.4598 0.8654 0.3627 0.3685 1.0116 0.4019 0.5957 1.2811 0.2901 1.5623 0.5542 1.5469 1.6855 1.7238 1.0038 0.5657 0.4688 0.5452 0.7069 2.0101 0.6215 2.4060 0.6583 2.9813 0.6865 0.7122 0.7438 0.7875 2.0016 1.3855 2.1073 1.3860 1.2928 0.8759 0.9072 2.5293 1.7663 1.3476 1.5334 3.7841 3.5153 3.0970 4.6234 3.2027 3.0043 3.8668 3.5428 3.8925 3.5955 5.1620 7.6690 7.2410 7.3209 6.1543 6.1850 6.1907 6.2304 6.3346 6.3765 6.4034 6.5288 6.5269 7.6999 7.8652 0.0005 1.5410 0.1030 0.9180 4.4877 0.0040 3.9441 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