Gaussian 09 GINC-KIMIK2019 CBGUSER 000241002 EM64L-G09RevD.01 21-Jan-2018 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 280.1967999999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,7,8,13,14,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s1s9;s2s10;s3s9;s4s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16935.inp" -scrdir="/scratch/" chk=000241002.chk nprocshared=4 mem=7GB #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 000241002 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 11 6 12 7 13 8 14 6 8 23 24 25 26 11 13 15 12 14 16 17 18 27 28 19 29 20 30 21 31 22 32 21 33 22 34 35 36 1.3993 1.4201 1.4018 1.4157 1.4659 1.2908 1.4753 1.291 1.2143 1.5449 1.1175 1.1208 1.1174 1.1119 1.4115 1.4805 1.4024 1.4121 1.4807 1.3988 1.3934 1.3926 1.1048 1.1056 1.3995 1.0943 1.401 1.0919 1.3991 1.089 1.4002 1.0893 1.3987 1.0898 1.3978 1.0894 1.09 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 6 7 8 1 2 3 3 3 8 8 23 4 4 4 7 7 25 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 13 14 6 5 8 23 24 23 24 24 7 25 26 25 26 26 13 15 15 14 16 16 9 17 17 10 18 18 9 27 27 10 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36 111.1263 111.8885 122.8196 119.6861 120.2084 119.7871 118.502 105.694 107.6087 108.6856 109.7146 105.8931 109.7714 106.4165 115.1961 108.6959 110.3094 106.1491 119.3924 117.2047 123.4024 119.0523 117.7755 123.1715 115.2518 121.2804 123.2866 113.2931 123.7055 122.9203 119.9923 126.7387 113.2632 119.8022 126.8746 113.2966 120.4872 119.073 120.4367 120.2172 119.3423 120.4343 118.0182 120.3356 121.6461 117.9776 120.5763 121.4442 120.7409 119.4834 119.7749 120.6436 119.4975 119.857 120.2438 119.6711 120.085 120.4623 119.4977 120.0398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 5 5 12 6 6 13 13 13 7 7 14 14 14 8 8 1 3 3 3 23 23 23 24 24 24 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 2 2 10 10 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 15 15 33 33 16 16 34 34 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 11 11 6 12 12 7 7 7 13 13 8 8 8 14 14 6 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 9 17 5 10 18 8 23 24 9 27 7 25 26 10 28 2 4 25 26 4 25 26 4 25 26 1 17 1 17 3 27 3 27 19 29 19 29 2 18 2 18 4 28 4 28 20 30 20 30 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18 36 151.6592 -117.0215 67.7166 -151.9084 134.82 -48.3746 -26.609 -148.6987 98.4955 -177.6724 1.3859 -121.7479 120.7999 3.4732 177.7028 -0.2901 -0.1481 88.6804 -155.2991 -39.3012 -150.7506 -34.7301 81.2678 -35.3926 80.6279 -163.3743 6.7249 -178.1194 -173.4873 1.6684 171.4302 -7.7484 -8.3437 172.4777 -0.9178 179.7189 178.8608 -0.5025 -3.3253 179.8407 176.3834 -0.4507 -132.1144 46.1376 48.1935 -133.5545 -0.0868 179.0173 179.609 -1.2869 173.518 -6.617 -1.3547 178.5104 -175.8245 4.6613 0.6796 -178.8345 -0.0713 -179.7412 179.2833 -0.3866 0.3732 179.8724 -178.721 0.7782 0.2789 -179.7386 -179.5843 0.3983 -0.3748 179.7828 179.1349 -0.7076 0.4096 -179.5729 -179.9216 0.096 -0.1373 179.7043 -179.6348 0.2069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11190 LenP2D= 35641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.46D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00422 0.00628 0.00934 0.01453 0.01647 0.01719 0.01801 0.01901 0.01991 0.02073 0.02083 0.02092 0.02093 0.02098 0.02101 0.02103 0.02106 0.02121 0.02124 0.02134 0.02144 0.02155 0.02320 0.02537 0.02702 0.03109 0.04006 0.05103 0.05549 0.05878 0.05927 0.07191 0.11318 0.11511 0.12432 0.14166 0.15444 0.15937 0.15947 0.15996 0.15999 0.16000 0.16000 0.16003 0.16021 0.16133 0.16296 0.19299 0.20803 0.21938 0.21985 0.22392 0.22463 0.22684 0.23327 0.24168 0.24302 0.24530 0.24698 0.24949 0.25123 0.25538 0.26051 0.27984 0.29363 0.31591 0.31827 0.31974 0.32466 0.33134 0.33445 0.34153 0.34318 0.34593 0.34725 0.34794 0.34825 0.34863 0.34890 0.34928 0.35082 0.35313 0.36571 0.38701 0.40155 0.41709 0.41819 0.41915 0.42217 0.43296 0.44534 0.45112 0.45555 0.45692 0.45811 0.46334 0.46465 0.49046 0.68937 0.70232 1.07021 RFO step: Lambda=-7.00509145D-07. 1 2 3 0.00176488 0.00000260 0.00000000 0.00000244 0.00000159 0.00000159 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.86884 2.70875 2.89204 2.70648 2.79494 2.46526 2.80280 2.46738 2.37301 2.93903 2.09426 2.09448 2.09158 2.11018 2.69041 2.80075 2.68456 2.69025 2.79709 2.68216 2.66112 2.65998 2.07959 2.09758 2.66215 2.06872 2.66483 2.06867 2.66702 2.06709 2.66911 2.06671 2.67960 2.06939 2.67830 2.06925 2.06962 2.06964 1.92200 1.91940 2.11845 2.05231 2.02919 2.01844 2.10305 1.84749 1.86262 1.89216 1.89442 1.84886 1.96513 1.86360 1.97344 1.85776 1.91810 1.87923 2.09989 2.05256 2.13069 2.08549 2.05794 2.13961 2.02194 2.12516 2.13595 2.00952 2.13924 2.13436 2.12345 2.16092 1.99879 2.14637 2.13188 2.00490 2.10910 2.04996 2.12408 2.10493 2.05859 2.11966 2.07258 2.09071 2.11981 2.07041 2.09224 2.12030 2.09738 2.09390 2.09190 2.09735 2.09358 2.09225 2.09875 2.08704 2.09739 2.10135 2.08611 2.09572 2.73835 -2.24778 0.91079 -2.49604 2.25907 -0.87129 -0.09831 -2.24945 2.06962 3.13360 -0.01591 -2.00518 2.24531 0.18181 -3.13341 0.01700 0.02324 1.41558 -2.83144 -0.80122 -2.73798 -0.70181 1.32840 -0.73725 1.29892 -2.95405 0.01863 -3.14006 -3.11300 0.01149 2.88768 -0.24669 -0.26434 2.88449 -0.00817 -3.13972 -3.13961 0.01202 0.03193 -3.12086 -3.12742 0.00297 -2.67370 0.45966 0.48652 -2.66330 -0.00435 3.13553 3.11889 -0.02442 3.11490 -0.04088 -0.00860 3.11881 3.13235 0.01402 0.00279 -3.11554 0.00227 -3.14013 3.13339 -0.00902 0.00000 -3.13953 -3.13982 0.00384 0.00220 -3.13978 -3.12495 0.01625 -0.00726 3.13959 3.11069 -0.02565 0.00085 -3.14035 -3.13993 0.00205 0.00596 -3.14092 -3.13770 -0.00139 0.00009 0.00007 0.00032 -0.00008 -0.00003 -0.00002 0.00005 0.00002 -0.00046 -0.00007 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00004 0.00004 0.00009 -0.00005 -0.00004 0.00001 -0.00004 -0.00002 -0.00002 -0.00009 0.00000 -0.00003 0.00000 -0.00007 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00006 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00006 -0.00002 -0.00002 0.00003 -0.00001 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0.00005 -0.00003 0.00013 0.00026 0.00017 -0.00011 -0.00032 0.00004 -0.00016 0.00521 0.00548 0.00505 0.00531 -0.00005 -0.00029 0.00011 -0.00013 0.00012 0.00000 0.00024 0.00012 -0.00079 -0.00142 -0.00092 -0.00155 0.00007 0.00009 0.00019 0.00021 0.00003 0.00015 0.00024 0.00035 -0.00028 -0.00035 -0.00015 -0.00021 0.00018 0.00024 0.00043 0.00049 -0.00023 -0.00020 -0.00024 -0.00022 -0.00010 -0.00007 -0.00022 -0.00018 -0.00001 0.00000 0.00006 0.00006 -0.00010 -0.00014 -0.00016 -0.00019 0.00020 0.00019 0.00017 0.00017 2.86928 2.70932 2.89467 2.70640 2.79502 2.46534 2.80305 2.46749 2.37278 2.93873 2.09432 2.09454 2.09167 2.11012 2.69026 2.80055 2.68480 2.69050 2.79684 2.68214 2.66118 2.65996 2.07945 2.09753 2.66187 2.06872 2.66473 2.06867 2.66682 2.06707 2.66903 2.06668 2.67974 2.06939 2.67824 2.06923 2.06959 2.06963 1.92125 1.91836 2.11800 2.05211 2.02987 2.01837 2.10288 1.84709 1.86281 1.89194 1.89501 1.84888 1.96559 1.86349 1.97332 1.85776 1.91780 1.87928 2.10007 2.05238 2.13070 2.08544 2.05794 2.13966 2.02238 2.12452 2.13615 2.00977 2.13913 2.13422 2.12347 2.16101 1.99868 2.14642 2.13193 2.00480 2.10910 2.04971 2.12434 2.10496 2.05851 2.11972 2.07251 2.09057 2.12002 2.07050 2.09219 2.12026 2.09749 2.09399 2.09171 2.09735 2.09367 2.09216 2.09869 2.08725 2.09725 2.10137 2.08616 2.09564 2.73765 -2.24437 0.91441 -2.49546 2.25671 -0.87352 -0.10174 -2.25210 2.06704 3.13334 -0.01646 -2.00578 2.24452 0.18108 -3.13376 0.01733 0.02304 1.41638 -2.83051 -0.80038 -2.73806 -0.70176 1.32837 -0.73712 1.29918 -2.95387 0.01852 -3.14038 -3.11296 0.01133 2.89289 -0.24121 -0.25929 2.88980 -0.00822 -3.14001 -3.13950 0.01189 0.03205 -3.12086 -3.12718 0.00309 -2.67450 0.45824 0.48560 -2.66485 -0.00428 3.13562 3.11909 -0.02420 3.11493 -0.04074 -0.00836 3.11916 3.13207 0.01367 0.00264 -3.11576 0.00245 -3.13990 3.13382 -0.00853 -0.00023 -3.13974 -3.14006 0.00362 0.00210 -3.13985 -3.12517 0.01607 -0.00727 3.13959 3.11074 -0.02559 0.00075 -3.14048 -3.14009 0.00186 0.00615 -3.14073 -3.13753 -0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000461 0.000049 0.009978 0.001765 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082173e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 7 7 7 8 8 9 9 9 10 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 11 6 12 7 13 8 14 6 8 23 24 25 26 11 13 15 12 14 16 17 18 27 28 19 29 20 30 21 31 22 32 21 33 22 34 35 36 1.5181 1.4334 1.5304 1.4322 1.479 1.3046 1.4832 1.3057 1.2557 1.5553 1.1082 1.1083 1.1068 1.1167 1.4237 1.4821 1.4206 1.4236 1.4802 1.4193 1.4082 1.4076 1.1005 1.11 1.4087 1.0947 1.4102 1.0947 1.4113 1.0939 1.4124 1.0937 1.418 1.0951 1.4173 1.095 1.0952 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 6 7 8 1 2 3 3 3 8 8 23 4 4 4 7 7 25 11 11 13 12 12 14 1 1 9 2 2 10 3 3 9 4 4 10 9 9 19 10 10 20 11 11 21 12 12 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 13 14 6 5 8 23 24 23 24 24 7 25 26 25 26 26 13 15 15 14 16 16 9 17 17 10 18 18 9 27 27 10 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36 110.1226 109.9738 121.378 117.5884 116.2642 115.6483 120.4958 105.8532 106.7205 108.4127 108.5425 105.9322 112.5935 106.7762 113.0696 106.4416 109.8992 107.6718 120.3147 117.603 122.0798 119.4898 117.9114 122.5906 115.8487 121.7629 122.3809 115.1373 122.5695 122.29 121.6646 123.8116 114.5223 122.9782 122.1477 114.8724 120.8427 117.454 121.7008 120.6037 117.9484 121.4478 118.7501 119.7887 121.4561 118.6259 119.8763 121.484 120.171 119.9718 119.8572 120.1693 119.9534 119.8772 120.2496 119.5786 120.1718 120.3983 119.5252 120.0758 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 5 5 12 6 6 13 13 13 7 7 14 14 14 8 8 1 3 3 3 23 23 23 24 24 24 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 2 2 10 10 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 15 15 33 33 16 16 34 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 11 11 6 12 12 7 7 7 13 13 8 8 8 14 14 6 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 9 17 5 10 18 8 23 24 9 27 7 25 26 10 28 2 4 25 26 4 25 26 4 25 26 1 17 1 17 3 27 3 27 19 29 19 29 2 18 2 18 4 28 4 28 20 30 20 30 21 31 21 31 22 32 22 32 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18 156.8959 -128.7885 52.1846 -143.0124 129.4354 -49.921 -5.6328 -128.8838 118.5806 179.5422 -0.9115 -114.8886 128.6471 10.4169 -179.5309 0.9741 1.3314 81.1065 -162.2295 -45.9068 -156.8747 -40.2107 76.112 -42.2412 74.4228 -169.2544 1.0674 -179.9123 -178.3618 0.6586 165.4516 -14.1341 -15.1454 165.2689 -0.4682 -179.8928 -179.8866 0.6888 1.8294 -178.8122 -179.1882 0.1702 -153.192 26.3367 27.8754 -152.596 -0.2491 179.6525 178.6995 -1.3989 178.4706 -2.3425 -0.4925 178.6944 179.4707 0.8033 0.1599 -178.5075 0.1299 -179.9164 179.5298 -0.5166 -0.0002 -179.882 -179.8983 0.2199 0.1262 -179.8961 -179.0466 0.9311 -0.4158 179.8852 178.2293 -1.4697 0.0489 -179.9287 -179.9047 0.1177 0.3413 -179.9614 -179.7768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,7,8,13,14,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s1s9;s2s10;s3s9;s4s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.614776 0.000000 4.036352 5.022243 0.000000 4.729891 3.774850 3.321279 0.000000 1.399286 2.265169 4.853627 5.089759 0.000000 2.267697 1.401827 5.266696 4.708214 1.214320 0.000000 4.979508 5.283875 1.465885 2.470829 5.678752 5.808492 0.000000 4.953608 4.687643 2.587803 1.475287 5.653667 5.551064 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2.184298 10.712307 1.095193 10.296963 8.152452 8.147564 9.413458 8.023236 5.952793 7.701002 4.362564 10.531824 2.522879 8.930071 2.513599 11.709297 0.000000 7.027873 4.655767 8.714717 6.254818 6.179145 4.968098 8.527661 7.685697 8.695040 3.940223 8.204539 3.418812 8.119984 5.419508 9.975115 3.442419 9.057225 2.172350 10.697426 2.182660 10.281281 1.095209 9.573508 8.346288 8.210484 7.946696 7.358954 5.944959 10.488769 4.359963 8.894423 2.523529 11.710829 2.511622 11.027544 0.000000 0.4503743 0.1900576 0.1402655 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11174 LenP2D= 35496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.825430806624 -985.300832866429 0.524597940195 -985.847881058216 -0.547048191787 -986.059763722726 -0.211882664510 -986.081313288117 -0.021549565391 -986.093078389041 -0.011765100924 -986.095219098889 -0.002140709848 -986.095605651250 -0.000386552360 -986.095667832731 -0.000062181482 -986.095701240836 -0.000033408105 -986.095713748936 -0.000012508100 -986.095716517719 -0.000002768783 -986.095768385028 -0.000051867309 -986.095768392552 -0.000000007524 -986.095768791941 -0.000000399389 -986.095768969340 -0.000000177399 -986.095769020869 -0.000000051529 -986.095769026028 -0.000000005159 -986.095769026254 -0.000000000227 -986.095769026364 -0.000000000110 -986.095769026361 0.000000000003 -986.095769026 21 9.824888901823e+02 -5.668257751878e+03 2.015062544388e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28488966e-01 -1.79278119e-01 -3.25005691e-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 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004451213 -0.032772010 -0.030251111 0.006638488 -0.032457938 -0.027879876 -0.003328053 -0.008974851 0.009902365 -0.002404502 -0.009285968 0.000903117 -0.056943353 0.039867563 0.025010057 0.054243179 0.039958725 0.031171256 -0.004244737 -0.014129695 0.002691172 0.007981035 -0.008297887 0.001893897 0.008852610 -0.000282100 -0.002631097 -0.004037779 0.002624731 -0.003533472 -0.001550033 -0.003174733 -0.004753674 0.004415196 -0.006014934 -0.006527210 -0.001637115 0.012020250 -0.007013497 0.008084812 0.011202490 -0.001811834 -0.007962072 -0.009807049 0.005792494 0.005090012 -0.008871823 0.004723543 0.002581853 0.006719070 -0.002197233 -0.003670398 0.009005809 -0.001385701 -0.007914829 -0.007785007 0.004136002 0.009245310 -0.006376398 0.004445791 -0.006411482 0.010413256 -0.000357959 0.005363310 0.008788149 0.003419342 0.002937044 0.005154719 0.000679366 -0.000986123 -0.000917854 -0.007542554 -0.003577026 0.004323080 0.002916019 -0.001084172 0.003787666 -0.001590939 0.000419950 -0.005175444 0.001509315 -0.006731923 -0.005216980 -0.001690382 0.002484676 -0.000545151 -0.000211930 -0.000618409 -0.001912592 -0.000543520 0.001025215 0.002646120 -0.001666625 -0.001355707 0.002376720 -0.000383671 -0.003586843 -0.000910317 0.000660890 0.003640219 -0.000799513 0.001238405 -0.002603006 0.002440360 -0.000149219 0.002095865 0.002379536 0.001028471 0.056943353 0.012731924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -986.119069762533 -986.119123522397 -0.000053759864 -986.119121301664 0.000002220733 -986.119124404764 -0.000003103100 -986.119124541317 -0.000000136553 -986.119125640602 -0.000001099285 -986.119125653206 -0.000000012604 -986.119125656006 -0.000000002799 -986.119125656190 -0.000000000185 -986.119125656183 0.000000000007 -986.119125656191 -0.000000000008 -986.119125656 11 9.814299331373e+02 -5.628423401230e+03 1.995928181803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 939524096 MDV= 462638861 LenX= 462638861 LenY= 462576916 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840683 -18.835475 -14.124945 -14.122842 -14.005010 -14.000070 -9.979678 -9.978556 -9.947616 -9.942207 -9.932312 -9.930918 -9.930384 -9.930140 -9.924390 -9.923077 -9.922532 -9.921795 -9.919972 -9.918883 -9.917546 -9.916259 -1.055405 -0.984604 -0.921030 -0.856548 -0.839715 -0.789360 -0.787752 -0.717055 -0.706256 -0.688257 -0.684163 -0.672170 -0.617653 -0.606925 -0.588335 -0.572843 -0.561630 -0.530417 -0.521881 -0.510941 -0.500451 -0.470610 -0.458520 -0.449549 -0.443672 -0.431842 -0.425083 -0.421652 -0.413685 -0.402163 -0.399737 -0.395569 -0.390768 -0.389948 -0.377278 -0.366156 -0.360726 -0.348676 -0.343139 -0.339453 -0.325043 -0.323218 -0.318552 -0.316917 -0.308248 -0.293156 -0.285614 -0.277384 -0.261067 -0.235641 -0.231653 -0.224586 -0.219338 -0.208908 -0.196932 -0.108369 -0.101636 -0.083539 -0.082789 -0.048736 -0.036386 -0.012304 -0.004337 0.032898 0.069065 0.080955 0.086635 0.097450 0.102731 0.107758 0.112492 0.121812 0.127700 0.129746 0.132647 0.137698 0.138890 0.143420 0.145902 0.158398 0.159070 0.179106 0.181797 0.194145 0.197754 0.204184 0.208620 0.219788 0.224200 0.235782 0.242403 0.247811 0.253446 0.254755 0.261418 0.263815 0.267630 0.275004 0.280386 0.296861 0.298499 0.300781 0.321042 0.327615 0.329530 0.335386 0.338107 0.343977 0.348812 0.350201 0.355006 0.356697 0.363594 0.368473 0.368969 0.379142 0.383069 0.384157 0.388799 0.390617 0.391180 0.396092 0.402210 0.405780 0.414231 0.432343 0.435560 0.436733 0.442691 0.452572 0.454452 0.463254 0.465397 0.466049 0.477233 0.500651 0.504432 0.511805 0.527769 0.537422 0.549960 0.555136 0.562227 0.572754 0.591044 0.599191 0.611659 0.615416 0.623682 0.629636 0.636666 0.645684 0.654290 0.668620 0.682597 0.686756 0.699539 0.708495 0.714274 0.723857 0.737526 0.748927 0.798321 0.830417 0.870151 0.873856 0.885140 0.893100 0.901068 0.909392 0.931603 0.943454 0.953751 0.963942 0.973110 0.980777 0.993553 0.994865 1.017105 1.026893 1.063355 1.078233 1.098090 1.111536 1.115479 1.126561 1.133201 1.149682 1.183660 1.194388 1.206419 1.224701 1.240512 1.267950 1.295795 1.300063 1.347103 1.416455 1.452590 1.460944 1.504046 1.544420 1.670772 1.711142 22.265413 22.291261 22.509187 22.513590 22.521903 22.563774 22.566508 22.586949 22.607401 22.617880 22.655787 22.659262 22.670970 22.688336 22.763314 22.766108 31.167647 31.508794 31.516245 31.532938 41.487551 41.503575 29.116361 29.116496 22.046497 22.046051 22.047119 22.046662 15.955121 15.955104 15.953999 15.953759 15.953262 15.957604 15.953197 15.957847 15.956078 15.956059 15.954374 15.954422 15.954605 15.955919 15.955759 15.954582 2.317701 2.609026 2.559979 1.859907 1.957558 1.591006 1.589135 1.566468 1.659701 1.761982 1.746112 1.683084 1.802078 1.881763 1.503839 1.798476 1.617753 1.699509 1.468091 1.619016 1.445191 1.300234 1.336584 1.293325 1.478685 1.514545 1.452012 1.460644 1.459399 1.403230 1.399269 1.542577 1.371434 1.639131 1.272046 1.281481 1.481498 1.197626 1.454529 1.521668 1.480660 1.459941 1.877633 1.516378 1.778821 1.275090 1.218558 1.885705 2.508691 1.293833 1.336852 1.643970 1.595170 1.738166 1.807328 2.440178 2.662813 1.612160 1.752593 1.586972 1.842368 1.633066 1.630526 3.035640 1.935952 1.524820 1.800245 1.459015 1.806573 1.431475 1.567637 1.368295 1.186704 1.200748 1.650264 1.439634 1.229757 1.537014 2.138089 1.444004 1.358465 1.578791 1.437964 1.667767 1.381732 1.291026 1.153810 1.439766 1.393493 1.333698 1.307264 1.481746 1.286244 1.449149 1.391909 1.345501 1.410783 1.367977 1.282977 1.308559 1.661953 1.876786 2.065671 1.603937 1.602382 1.593386 1.723918 1.901679 1.932369 1.682905 1.627892 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0.19828 1.17443 0.81415 0.75747 0.52967 0.88304 0.92527 0.78959 0.10829 0.04153 0.18443 0.51022 0.26606 0.50589 0.24279 0.51132 0.25872 0.51114 0.30218 0.51622 0.25663 0.51106 0.26741 0.50986 0.21206 0.51104 0.21830 0.51041 0.23372 0.51031 0.23056 0.51497 0.25203 0.51487 0.25175 0.51482 0.25116 0.51479 0.25109 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 27 28 29 30 31 32 33 34 35 36 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.270573 -0.276261 -0.008876 -0.014488 0.051171 0.034900 -0.479142 -0.448665 0.250870 0.267735 0.218576 0.185327 -0.292391 -0.317365 -0.346175 -0.352482 -0.330865 -0.323922 -0.233418 -0.235333 -0.209369 -0.207876 0.223713 0.251328 0.229963 0.186678 0.227148 0.221526 0.278082 0.270665 0.255869 0.259129 0.233001 0.233374 0.234020 0.234125 0.00000 1.18391418e-01 -3.19489833e-02 -1.95071883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3009 -0.0812 -0.4958 0.5857 -105.2887 -116.8282 -131.5041 -1.1575 3.4622 2.4932 12.5850 1.0455 -13.6304 -1.1575 3.4622 2.4932 -16.2749 -13.6274 11.7506 2.8223 56.4740 46.7892 6.7372 -0.8844 -8.8544 7.4731 -6059.3879 -2566.0900 -425.2644 -83.8590 -28.9845 -57.2736 121.5509 -138.1469 131.5033 -1498.4853 -1274.9258 -540.4897 46.1836 -20.1329 -26.8698 0 -986.1191257 3.244E-9 1.004E-4 9.3566222,0.7772736,-10.1338958,-0.8606098,2.5740706,1.8536684 C01 [X(C16H14N4O2)] 0.1183914 -0.031949 -0.1950719 @ 0.000013340 -0.000052993 -0.000099288 0.000199785 -0.000313065 -0.000103443 -0.000057759 -0.000040369 -0.000046171 0.000065221 0.000012517 0.000025034 0.000505524 0.000080188 0.000026393 -0.000602051 0.000237398 0.000152828 0.000106044 0.000073776 -0.000039077 -0.000124232 0.000004043 0.000033767 0.000106510 -0.000032022 -0.000034922 0.000010158 -0.000168914 0.000010918 -0.000105577 -0.000060858 0.000048489 -0.000043117 0.000194106 -0.000057282 0.000033039 0.000001525 0.000011323 -0.000001008 0.000043024 -0.000030366 -0.000120964 0.000090000 0.000049669 -0.000004670 0.000064565 -0.000009392 -0.000065091 0.000030730 0.000003190 -0.000020261 -0.000039906 0.000014944 0.000064708 -0.000092077 0.000001741 -0.000015350 0.000016797 -0.000002236 0.000072827 0.000038150 -0.000039852 -0.000009357 -0.000041159 -0.000002798 -0.000021141 -0.000021795 -0.000004921 -0.000019858 -0.000010553 0.000025869 0.000017849 -0.000026563 -0.000000328 -0.000013345 -0.000002799 0.000025319 -0.000007479 0.000027519 0.000042017 0.000014860 0.000010026 0.000021782 0.000015178 -0.000010557 -0.000012263 -0.000003809 0.000000766 -0.000007289 0.000008544 -0.000017533 -0.000003926 0.000015525 -0.000006979 0.000002133 0.000002208 0.000017984 -0.000002272 -0.000008007 0.000014199 0.000000818 -0.000005956 -0.000017066 0.000002512 -0.000002287 -0.000002105 -0.000002923 280.1967999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,7,8,13,14,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s1s9;s2s10;s3s9;s4s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241002 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,7,8,13,14,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s1s9;s2s10;s3s9;s4s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17640.inp" -scrdir="/scratch/" chk=000241002-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 000241002 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000591 0.000106 0.021529 0.005901 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.192945e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1664.9461747008 248 584 248 77 77 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 36 36 36 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 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,7,8,13,14,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s1s9;s2s10;s3s9;s4s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.590214 0.000000 4.081649 5.263299 0.000000 4.700472 3.989314 3.350981 0.000000 1.518125 2.362770 5.165284 5.345551 0.000000 2.359824 1.530399 5.655843 5.054590 1.255742 0.000000 4.998297 5.550827 1.479018 2.528067 6.025058 6.251703 0.000000 4.890684 4.830430 2.634581 1.483176 5.881822 5.856801 1.555269 0.000000 2.420974 4.607576 2.434832 4.777375 3.549613 4.475227 3.809081 4.436332 0.000000 4.362418 2.410419 5.080872 2.449403 4.367016 3.554848 4.757342 3.790016 5.527827 0.000000 1.433410 3.960097 3.702905 5.326545 2.420052 3.529435 4.940292 5.254399 1.423704 5.454496 0.000000 3.850426 1.432206 5.711681 3.676927 3.478131 2.427090 5.708953 4.863943 5.543648 1.423618 5.106820 0.000000 2.796871 4.238484 1.304558 3.400639 3.980550 4.554138 2.428711 2.958654 1.482092 4.578138 2.520641 4.929594 0.000000 3.916566 2.760957 3.883659 1.305680 4.427180 3.981298 3.465671 2.387114 4.637067 1.480155 4.835474 2.508414 3.468201 0.000000 3.717912 6.004812 2.938729 5.886664 4.711930 5.739522 4.411273 5.369176 1.420608 6.855194 2.432961 6.915330 2.539912 5.929926 0.000000 5.730936 3.711713 5.992359 3.008030 5.609449 4.708705 5.435470 4.466884 6.739977 1.419337 6.760548 2.435757 5.711638 2.543332 7.998832 0.000000 2.482505 4.957192 4.903977 6.719509 2.940461 4.191055 6.237483 6.646982 2.481403 6.687424 1.408202 6.160156 3.828252 6.192860 2.836978 7.981068 0.000000 4.909177 2.490588 7.004991 4.894950 4.164311 2.939006 7.005432 6.183033 6.728471 2.479716 6.157078 1.407599 6.234436 3.817818 8.062995 2.840694 7.045370 0.000000 4.235047 6.710766 4.340873 7.169750 5.004247 6.175729 5.816533 6.732308 2.460638 7.876110 2.803012 7.732729 3.829175 7.081665 1.408749 9.058715 2.453334 8.769059 0.000000 6.494907 4.234203 7.233236 4.401292 6.064673 4.995680 6.777837 5.867003 7.747393 2.457844 7.590976 2.804006 6.869525 3.829655 9.013700 1.410165 8.690618 2.455521 9.964374 0.000000 3.755784 6.268619 5.152247 7.526962 4.273735 5.518399 6.599428 7.280176 2.849731 7.803824 2.426264 7.406840 4.331545 7.193443 2.450134 9.051022 1.411328 8.319442 1.417985 9.819986 0.000000 6.149629 3.760196 7.674027 5.177241 5.452885 4.266340 7.462158 6.597794 7.742756 2.845018 7.330544 2.425138 7.092771 4.324361 9.042837 2.450741 8.277632 1.412433 9.835059 1.417296 9.492396 0.000000 5.828613 6.533617 2.076341 3.428618 6.969457 7.263914 1.108235 2.176208 4.407422 5.760256 5.644769 6.740727 3.150292 4.408796 4.769464 6.396167 6.877367 8.057750 6.165744 7.765659 7.091412 8.502133 0.000000 5.559471 5.907364 2.087865 2.643305 6.379882 6.523548 1.108350 2.177993 4.383682 4.811827 5.495880 5.849853 3.103979 3.740744 4.907186 5.254098 6.756385 7.032118 6.276626 6.535828 7.083495 7.322684 1.769452 0.000000 5.973687 5.743528 3.491045 2.091052 6.956488 6.861428 2.149033 1.106815 5.476094 4.423090 6.342287 5.630850 4.001128 3.128749 6.314222 4.843821 7.728554 6.887542 7.699638 6.249395 8.319567 7.141722 2.334484 2.562199 0.000000 4.460765 4.578623 2.842272 2.178235 5.617520 5.665626 2.201823 1.116661 4.185958 4.013041 4.883798 4.875980 2.813342 2.536494 5.187685 4.920228 6.255843 6.257229 6.490447 6.286188 6.945413 6.852535 2.627000 3.099796 1.795090 0.000000 2.367465 3.336223 2.123829 2.833255 3.568901 3.926326 2.709569 2.609141 2.182089 3.731868 2.681131 4.053874 1.100469 2.593745 3.469344 4.966742 4.083894 5.413861 4.634031 6.126781 4.877978 6.312526 3.528310 3.430846 3.696941 2.270593 0.000000 3.278068 2.410530 3.862495 2.116419 4.018801 3.712464 3.684410 2.610301 4.222535 2.192029 4.285456 2.706268 3.179723 1.109991 5.572986 3.454671 5.625973 4.095561 6.660370 4.619033 6.682814 4.871813 4.531950 4.234722 3.441281 2.264585 2.124231 0.000000 4.575308 6.670128 2.614182 5.877789 5.618384 6.552441 4.003030 5.186700 2.156503 7.195035 3.415959 7.453666 2.727348 6.154793 1.094718 8.241009 3.931387 8.650138 2.191749 9.339783 3.453368 9.523292 4.166829 4.449954 6.013675 5.120499 3.788115 5.900409 0.000000 6.346652 4.569683 5.904529 2.734111 6.405031 5.617934 5.107170 4.125470 7.034271 2.160852 7.260891 3.421181 5.852256 2.744116 8.217200 1.094695 8.549376 3.935191 9.378295 2.190362 9.525713 3.452171 5.973755 4.825324 4.282920 4.746770 5.190990 3.770911 8.317212 0.000000 2.719922 4.919677 5.844736 7.294365 2.751377 3.965162 7.107377 7.360063 3.463421 6.914023 2.170272 6.174154 4.690597 6.602643 3.930583 8.214020 1.093857 6.902039 3.453658 8.783601 2.190801 8.201373 7.803905 7.618044 8.451610 6.925060 4.756044 5.995291 5.024788 8.894080 0.000000 4.976864 2.735663 7.621000 5.819053 3.995427 2.750400 7.784719 7.026621 7.008537 3.462526 6.232823 2.170501 6.726286 4.678768 8.319929 3.933975 6.935867 1.093654 8.869174 3.455078 8.252836 2.191924 8.840333 7.865291 7.797658 7.001384 5.927733 4.777054 9.015154 5.028300 6.626702 0.000000 5.330005 7.796089 5.014515 8.044280 6.066829 7.241957 6.466922 7.519920 3.450549 8.884993 3.898081 8.789485 4.711272 8.056361 2.173738 10.028594 3.443121 9.819168 1.095076 10.948804 2.180818 10.854653 6.687959 6.877646 8.428618 7.318488 5.598269 7.668393 2.531148 10.297271 4.358922 9.924572 0.000000 7.559524 5.329067 8.020322 5.095191 7.119318 6.055045 7.447945 6.552953 8.703884 3.448205 8.615429 3.898997 7.773858 4.714888 9.929912 2.174752 9.720088 3.444976 10.909106 1.094999 10.814363 2.180349 8.393016 7.096132 6.800639 7.069506 7.076571 5.576758 10.193826 2.528067 9.831690 4.359802 11.866861 0.000000 4.648285 7.111658 6.227638 8.601173 4.977300 6.228414 7.683020 8.374307 3.944921 8.768755 3.419990 8.274595 5.426721 8.227864 3.442286 10.013656 2.171921 9.096682 2.184297 10.712306 1.095193 10.296963 8.152451 8.147564 9.413458 8.023236 5.952792 7.701002 4.362564 10.531824 2.522879 8.930070 2.513599 11.709297 0.000000 7.027873 4.655767 8.714718 6.254818 6.179145 4.968099 8.527661 7.685697 8.695040 3.940224 8.204539 3.418812 8.119984 5.419509 9.975115 3.442420 9.057225 2.172350 10.697426 2.182660 10.281282 1.095209 9.573508 8.346288 8.210484 7.946697 7.358955 5.944959 10.488769 4.359964 8.894423 2.523529 11.710830 2.511622 11.027544 0.000000 C16H14N4O2 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 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,7,8,13,14,9,10,11,12,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:36OON2N2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s1s9;s2s10;s3s9;s4s10;s9;s10;s11;s12;s15;s16;s17s19;s18s20;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4503743 0.1900576 0.1402655 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= 12880 NPrTT= 66934 LenC2= 11174 LenP2D= 35496. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.78D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -985.841841663074 -984.592410505682 1.249431157392 -985.684607797230 -1.092197291548 -985.985431056825 -0.300823259595 -986.086468330483 -0.101037273658 -986.110487304767 -0.024018974284 -986.118081968002 -0.007594663236 -986.119069840088 -0.000987872086 -986.119140155249 -0.000070315161 -986.119207105282 -0.000066950033 -986.119222238811 -0.000015133528 -986.119226348765 -0.000004109954 -986.119093305483 0.000133043282 -986.119093213793 0.000000091690 -986.119093585151 -0.000000371358 -986.119093671468 -0.000000086317 -986.119093721803 -0.000000050335 -986.119093724265 -0.000000002462 -986.119093724882 -0.000000000617 -986.119093724854 0.000000000027 -986.119093724864 -0.000000000010 -986.119093725 21 9.814301582749e+02 -5.628423866104e+03 1.995928439403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408939. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.14D+02 1.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.82D+02 4.44D+00. 108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.22D+00 1.43D-01. 108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 9.86D-04 2.41D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.44D-07 5.13D-05. 15 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.73D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.80D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.371 -1.189 257.344 -6.860 -3.788 109.479 558.275 -9.933 572.544 -14.125 -31.634 209.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3291.100S 2018-01-21T20:47:02.000+01:00 -18.84067 -18.83546 -14.12494 -14.12284 -14.00501 -14.00006 -9.97967 -9.97856 -9.94762 -9.94221 -9.93231 -9.93092 -9.93039 -9.93013 -9.92439 -9.92308 -9.92252 -9.92179 -9.91997 -9.91888 -9.91754 -9.91626 -1.05540 -0.98460 -0.92103 -0.85655 -0.83971 -0.78936 -0.78775 -0.71705 -0.70626 -0.68826 -0.68416 -0.67217 -0.61765 -0.60692 -0.58833 -0.57284 -0.56163 -0.53042 -0.52188 -0.51094 -0.50045 -0.47061 -0.45852 -0.44955 -0.44367 -0.43184 -0.42508 -0.42165 -0.41368 -0.40216 -0.39974 -0.39557 -0.39077 -0.38995 -0.37728 -0.36615 -0.36072 -0.34867 -0.34314 -0.33945 -0.32504 -0.32322 -0.31855 -0.31692 -0.30825 -0.29316 -0.28561 -0.27738 -0.26106 -0.23564 -0.23165 -0.22459 -0.21934 -0.20891 -0.19693 -0.10836 -0.10163 -0.08354 -0.08279 -0.04874 -0.03639 -0.01230 -0.00434 0.03290 0.06907 0.08096 0.08664 0.09745 0.10273 0.10773 0.11249 0.12182 0.12770 0.12975 0.13265 0.13770 0.13889 0.14342 0.14590 0.15840 0.15907 0.17911 0.18179 0.19414 0.19775 0.20416 0.20860 0.21979 0.22421 0.23574 0.24239 0.24781 0.25344 0.25476 0.26141 0.26384 0.26763 0.27502 0.28038 0.29689 0.29851 0.30077 0.32103 0.32763 0.32952 0.33537 0.33807 0.34398 0.34882 0.35022 0.35502 0.35670 0.36358 0.36848 0.36897 0.37915 0.38307 0.38416 0.38880 0.39060 0.39116 0.39609 0.40220 0.40579 0.41424 0.43236 0.43557 0.43672 0.44269 0.45256 0.45445 0.46324 0.46542 0.46606 0.47723 0.50067 0.50444 0.51182 0.52777 0.53742 0.54997 0.55514 0.56222 0.57274 0.59107 0.59920 0.61167 0.61541 0.62368 0.62967 0.63667 0.64567 0.65425 0.66865 0.68263 0.68673 0.69955 0.70847 0.71428 0.72385 0.73752 0.74894 0.79831 0.83042 0.87013 0.87386 0.88513 0.89310 0.90107 0.90939 0.93159 0.94343 0.95375 0.96395 0.97311 0.98079 0.99355 0.99482 1.01706 1.02685 1.06336 1.07823 1.09810 1.11155 1.11548 1.12656 1.13321 1.14971 1.18367 1.19439 1.20644 1.22470 1.24049 1.26795 1.29579 1.30007 1.34711 1.41646 1.45259 1.46096 1.50405 1.54442 1.67081 1.71116 22.26541 22.29126 22.50919 22.51359 22.52190 22.56378 22.56651 22.58695 22.60740 22.61788 22.65579 22.65926 22.67097 22.68834 22.76332 22.76611 31.16765 31.50880 31.51625 31.53295 41.48757 41.50359 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 27 28 29 30 31 32 33 34 35 36 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.270537 -0.276266 -0.008809 -0.014426 0.051142 0.034891 -0.479328 -0.448574 0.250915 0.267640 0.218605 0.185326 -0.292413 -0.317296 -0.346219 -0.352511 -0.330913 -0.323838 -0.233432 -0.235323 -0.209335 -0.207907 0.223717 0.251363 0.229939 0.186676 0.227167 0.221512 0.278095 0.270682 0.255865 0.259109 0.233010 0.233354 0.233998 0.234124 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 17 18 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.270537 -0.276266 -0.008809 -0.014426 0.051142 0.034891 -0.004249 -0.031959 0.250915 0.267640 0.218605 0.185326 -0.065247 -0.095784 -0.068125 -0.081829 -0.075048 -0.064730 -0.000422 -0.001968 0.024663 0.026217 0.00000 1.09415649e-01 1.17266919e-02 2.02493244e-01 3.23370913e+02 -1.18933447e+00 2.57343544e+02 -6.85990132e+00 -3.78789465e+00 1.09479349e+02 -10.1403 -6.1294 -4.6865 -0.0006 -0.0001 0.0006 24.9879 54.6295 67.3483 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 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|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 24.9337 54.6132 67.3423 75.8661 93.1704 111.5415 115.3709 133.4075 150.5521 196.3379 205.5850 218.3027 240.6129 283.1146 301.1347 306.7621 324.9994 353.2958 386.3782 431.5169 461.0106 469.7460 474.7433 479.0930 511.5086 520.1506 553.3820 564.0787 574.4765 600.9732 621.9025 632.1459 660.6362 707.9443 737.9319 742.3532 766.1657 768.7157 786.9501 822.0076 835.4831 859.8731 865.3766 873.4700 878.1530 892.2712 946.4212 953.4569 961.4926 982.0142 990.4431 995.1132 1021.5685 1026.8555 1029.6652 1031.6910 1061.7409 1080.9153 1082.6034 1153.9575 1156.7130 1171.2857 1171.9038 1204.1353 1221.7084 1223.6200 1265.7991 1282.7760 1285.5589 1323.3933 1341.3493 1356.2817 1361.2665 1392.8564 1398.7735 1424.8630 1430.8908 1438.4762 1446.0892 1464.4765 1466.2876 1471.2892 1576.5445 1577.7906 1605.1955 1605.8527 1625.0998 1630.8269 2902.4083 2965.2154 2982.9414 3026.1736 3030.8548 3071.3519 3137.4801 3137.9577 3152.2934 3152.5047 3165.7810 3166.9253 3177.0952 3178.3626 6.8398 6.1035 5.9620 6.0241 3.7644 4.6832 5.6687 5.0086 6.6198 3.2104 4.6414 4.3055 3.8101 6.1102 4.0927 3.9448 5.2206 3.3645 4.3152 7.3844 4.2666 3.8664 4.3206 4.2579 3.5937 4.0911 3.5229 5.9017 7.6692 9.2468 5.5330 5.2314 8.9367 5.8312 3.3840 3.4680 1.3925 1.4180 4.2888 3.4557 3.2461 3.1132 2.0787 1.4182 4.6268 2.5888 1.9862 1.3975 1.4582 1.5637 1.3809 1.3573 2.4821 2.8915 2.0798 2.1959 2.5264 2.8975 2.7072 1.8480 1.8436 1.1549 1.1534 1.2616 2.1043 1.6836 1.1169 1.6832 1.6446 1.3299 1.3156 1.8486 2.5313 2.7799 2.2517 1.3917 2.4372 2.0019 3.5968 2.6053 1.1163 3.1925 6.5792 6.6586 7.0349 6.8783 6.6653 6.2810 1.0681 1.0858 1.0608 1.0924 1.0986 1.0859 1.0859 1.0860 1.0905 1.0907 1.0956 1.0959 1.0993 1.0990 0.0025 0.0107 0.0159 0.0204 0.0193 0.0343 0.0445 0.0525 0.0884 0.0729 0.1156 0.1209 0.1300 0.2886 0.2187 0.2187 0.3249 0.2474 0.3796 0.8101 0.5343 0.5027 0.5737 0.5758 0.5540 0.6522 0.6356 1.1064 1.4912 1.9677 1.2608 1.2317 2.2980 1.7219 1.0857 1.1260 0.4816 0.4937 1.5649 1.3757 1.3350 1.3562 0.9172 0.6375 2.1022 1.2144 1.0482 0.7485 0.7943 0.8885 0.7981 0.7919 1.5262 1.7964 1.2992 1.3771 1.6780 1.9946 1.8695 1.4499 1.4534 0.9335 0.9333 1.0777 1.8505 1.4852 1.0544 1.6319 1.6014 1.3723 1.3946 2.0035 2.7637 3.1775 2.5957 1.6647 2.9401 2.4406 4.4316 3.2920 1.4140 4.0717 9.6347 9.7664 10.6798 10.4507 10.3712 9.8422 5.3011 5.6249 5.5613 5.8941 5.9457 6.0354 6.2982 6.3003 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