Gaussian 09 GINC-KIMIK2063 CBGUSER 000225923 EM64L-G09RevD.01 9-Dec-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 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,8,9,10,6,7,5,15,20,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35O1N2NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s6;s7;s9;s10;s1s2s5;s11;s12;s13s16;s14s17;s2s3s4;s5;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7457.inp" -scrdir="/scratch/" chk=000225923.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 000225923 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 16 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 1 15.9949146 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 1.0078250 0 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 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 (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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 10 11 11 12 12 13 13 14 14 16 16 17 17 18 19 15 15 20 20 32 33 20 34 35 6 7 15 21 9 11 10 12 9 10 22 23 13 14 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.2241 1.41 1.3389 1.4128 1.0191 1.0111 1.3993 1.0078 1.0308 1.5112 1.5113 1.5336 1.1258 1.41 1.3992 1.4099 1.3992 1.5032 1.5032 1.1225 1.1072 1.4003 1.4003 1.3983 1.0893 1.3983 1.0895 1.3982 1.0878 1.3982 1.0878 1.3977 1.0877 1.3977 1.0877 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 15 20 20 32 20 20 34 6 6 6 7 7 15 5 5 9 5 5 10 9 9 9 10 10 22 6 6 8 7 7 8 6 6 16 7 7 17 9 9 18 10 10 19 1 1 2 11 11 18 12 12 19 13 13 16 14 14 17 2 2 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 20 32 33 33 34 35 35 7 15 21 15 21 21 9 11 11 10 12 12 10 22 23 22 23 23 8 13 13 8 14 14 16 24 24 17 25 25 18 26 26 19 27 27 2 5 5 18 28 28 19 29 29 16 30 30 17 31 31 3 4 4 123.464 115.1361 117.8931 112.862 120.7993 116.6378 114.8766 112.0496 108.8099 109.0652 108.7035 109.0609 109.1089 119.6253 120.3768 119.9978 119.6196 120.375 120.0053 112.0458 107.8198 111.3584 107.8324 111.359 106.1163 119.2713 119.6352 121.0832 119.2749 119.6304 121.0841 120.0177 120.0596 119.9222 120.013 120.0587 119.9278 120.0665 120.1194 119.814 120.0661 120.1192 119.8147 123.2991 124.6886 112.0123 120.0398 119.8679 120.0923 120.04 119.8632 120.0968 120.2422 119.7735 119.9843 120.2442 119.7735 119.9822 117.2928 126.3302 116.3729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 20 20 15 15 32 32 33 33 34 34 35 35 7 7 15 15 21 21 6 6 15 15 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 10 10 22 22 23 23 9 9 22 22 23 23 6 6 8 8 7 7 8 8 6 6 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 20 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 1 5 3 4 2 4 2 4 2 3 2 3 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 8 13 8 13 16 24 16 24 8 14 8 14 17 25 17 25 6 13 6 13 6 13 7 14 7 14 7 14 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 13 30 13 30 14 31 14 31 1.3868 -178.5171 168.9825 -11.7897 8.9528 -170.3528 146.169 -33.1366 161.0547 -19.7112 13.1801 -167.5859 31.4053 -148.4759 -88.8238 91.2951 152.2539 -27.6272 -31.3978 148.519 88.8931 -91.19 -152.2489 27.6679 60.9176 -119.1802 -61.3597 118.5425 179.8125 -0.2853 1.6213 -179.5374 -178.4971 0.3442 179.6958 -0.5751 -0.1849 179.5442 -1.6346 179.539 178.4482 -0.3782 -179.7022 0.5902 0.2144 -179.4932 -34.7069 146.4691 83.7966 -95.0275 -160.1772 20.9988 34.7138 -146.4774 -83.7822 95.0266 160.1837 -21.0075 -0.2585 179.8515 178.5613 -1.3287 0.2721 -179.8307 -178.5325 1.3647 -0.061 179.9457 -179.7905 0.2162 0.0564 -179.9501 179.7644 -0.2421 0.0138 -179.9605 179.9041 -0.0701 -0.0025 179.9714 -179.9 0.0739 0.1474 -179.8784 -179.8592 0.1149 -0.1633 179.8628 179.8432 -0.1307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10198 LenP2D= 33308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.30D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00428 0.00899 0.01103 0.01253 0.01270 0.01434 0.01582 0.01587 0.01642 0.01667 0.01764 0.01864 0.02098 0.02098 0.02100 0.02102 0.02103 0.02108 0.02113 0.02114 0.02114 0.02116 0.02117 0.02118 0.03931 0.04216 0.04684 0.05677 0.05951 0.06825 0.06840 0.09896 0.10765 0.11102 0.12820 0.13340 0.15366 0.15987 0.15990 0.16000 0.16000 0.16000 0.16000 0.16004 0.16011 0.16015 0.16039 0.19441 0.21063 0.21997 0.21998 0.22166 0.22610 0.22967 0.23619 0.24309 0.24621 0.24848 0.25239 0.25780 0.28994 0.29639 0.29870 0.31049 0.31213 0.31374 0.32122 0.32931 0.34878 0.34906 0.34991 0.35018 0.35055 0.35066 0.35078 0.35207 0.36303 0.38314 0.41060 0.41378 0.41663 0.41691 0.43902 0.44202 0.44564 0.44822 0.45045 0.45710 0.45776 0.45824 0.45919 0.45946 0.46034 0.46284 0.48026 0.52725 0.77781 1.15858 RFO step: Lambda=-2.11524460D-09. 1 2 3 0.00196887 0.00000200 0.00000000 0.00000091 0.00000007 0.00000007 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 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 A61 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 D83 D84 D85 D86 D87 D88 D89 D90 2.44291 2.61982 2.56750 2.60111 1.92281 1.92092 2.58531 1.92449 1.96969 2.88389 2.89402 2.92603 2.08438 2.68287 2.67345 2.68520 2.67358 2.87594 2.87682 2.09666 2.08937 2.67371 2.67427 2.66931 2.07298 2.66914 2.07197 2.67039 2.07319 2.67044 2.07318 2.67214 2.07091 2.67261 2.07088 2.07119 2.07118 2.08835 2.03135 2.15150 2.10032 2.15126 1.97935 2.15257 1.94898 1.94048 1.92128 1.89728 1.90821 1.84444 2.09123 2.10187 2.09008 2.08686 2.10424 2.09202 1.95947 1.88094 1.93150 1.88727 1.93006 1.87118 2.08246 2.08102 2.11970 2.08372 2.07911 2.12034 2.10756 2.08227 2.09335 2.10612 2.08002 2.09704 2.11034 2.08223 2.09061 2.11073 2.08149 2.09097 2.19988 2.10202 1.98111 2.08731 2.09700 2.09885 2.08793 2.09680 2.09843 2.08998 2.09542 2.09776 2.09038 2.09491 2.09787 2.02498 2.17202 2.08618 0.00725 -3.11480 3.13532 -0.00833 -0.00437 3.13917 -3.13995 0.00359 -3.13928 0.00020 0.00308 -3.14063 0.57053 -2.57609 -1.55188 1.58469 2.69348 -0.45314 -0.57036 2.58342 1.57683 -1.55257 -2.70085 0.45293 0.87956 -2.28037 -1.27274 1.85052 2.96385 -0.19608 0.00255 3.13982 -3.13406 0.00322 -3.13047 0.00944 0.00611 -3.13717 -0.00184 -3.13867 3.12765 -0.00918 3.12912 -0.00765 -0.00024 -3.13702 -0.58041 2.56559 1.49606 -1.64112 -2.74623 0.39978 0.57945 -2.56703 -1.49330 1.64341 2.74607 -0.40041 -0.01110 3.13078 3.12608 -0.01522 0.01351 -3.12784 -3.12321 0.01862 -0.00762 3.14064 3.13566 0.00075 0.00554 3.14039 -3.14092 -0.00607 0.00963 -3.14009 -3.13225 0.00121 -0.00830 3.14019 3.13304 -0.00165 -0.00022 -3.13366 3.13469 0.00125 -0.00131 3.13337 -3.13615 -0.00147 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00268 -0.00216 -0.00243 0.00003 0.00002 -0.00003 -0.00004 -0.00003 0.00000 0.00003 0.00006 -0.00001 -0.00001 -0.00006 -0.00005 0.00001 0.00003 0.00005 0.00007 -0.00009 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 0.00007 0.00007 0.00011 0.00010 0.00009 0.00008 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00003 0.00010 0.00018 0.00025 -0.00003 0.00005 -0.00002 0.00000 0.00016 0.00019 -0.00007 -0.00005 -0.00246 -0.00273 -0.00247 -0.00273 -0.00221 -0.00248 0.00003 0.00003 -0.00004 -0.00005 -0.00003 0.00000 0.00004 0.00007 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00003 0.00004 0.00006 -0.00008 -0.00007 -0.00008 -0.00007 -0.00009 -0.00008 0.00007 0.00006 0.00011 0.00010 0.00008 0.00008 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 2.44293 2.61983 2.56752 2.60111 1.92281 1.92091 2.58530 1.92449 1.96970 2.88381 2.89407 2.92604 2.08439 2.68285 2.67344 2.68522 2.67358 2.87594 2.87682 2.09666 2.08937 2.67370 2.67427 2.66931 2.07299 2.66914 2.07196 2.67039 2.07319 2.67044 2.07318 2.67213 2.07090 2.67261 2.07088 2.07119 2.07118 2.08834 2.03134 2.15150 2.10032 2.15125 1.97934 2.15259 1.94899 1.94079 1.92136 1.89699 1.90812 1.84441 2.09125 2.10186 2.09007 2.08682 2.10426 2.09204 1.95946 1.88090 1.93152 1.88731 1.93006 1.87119 2.08243 2.08103 2.11971 2.08372 2.07910 2.12036 2.10757 2.08228 2.09333 2.10610 2.08001 2.09706 2.11034 2.08224 2.09061 2.11073 2.08149 2.09097 2.19988 2.10205 1.98109 2.08731 2.09700 2.09885 2.08794 2.09679 2.09843 2.08998 2.09542 2.09776 2.09039 2.09491 2.09787 2.02497 2.17201 2.08620 0.00737 -3.11439 3.13522 -0.00842 -0.00440 3.13913 -3.14001 0.00352 -3.13925 0.00023 0.00310 -3.14060 0.57055 -2.57598 -1.55170 1.58495 2.69345 -0.45309 -0.57039 2.58342 1.57699 -1.55238 -2.70092 0.45289 0.87710 -2.28309 -1.27521 1.84779 2.96164 -0.19855 0.00258 3.13985 -3.13410 0.00317 -3.13050 0.00944 0.00615 -3.13710 -0.00186 -3.13868 3.12760 -0.00922 3.12913 -0.00762 -0.00021 -3.13696 -0.58050 2.56552 1.49598 -1.64119 -2.74631 0.39970 0.57952 -2.56696 -1.49319 1.64351 2.74615 -0.40033 -0.01108 3.13081 3.12610 -0.01520 0.01352 -3.12782 -3.12319 0.01865 -0.00763 3.14063 3.13562 0.00071 0.00553 3.14038 -3.14095 -0.00610 0.00964 -3.14010 -3.13225 0.00120 -0.00829 3.14020 3.13305 -0.00164 -0.00023 -3.13367 3.13468 0.00124 -0.00132 3.13336 -3.13616 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.011042 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.304167e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 9 10 11 11 12 12 13 13 14 14 16 16 17 17 18 19 15 15 20 20 32 33 20 34 35 6 7 15 21 9 11 10 12 9 10 22 23 13 14 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.2927 1.3864 1.3587 1.3764 1.0175 1.0165 1.3681 1.0184 1.0423 1.5261 1.5314 1.5484 1.103 1.4197 1.4147 1.4209 1.4148 1.5219 1.5223 1.1095 1.1056 1.4149 1.4152 1.4125 1.097 1.4124 1.0964 1.4131 1.0971 1.4131 1.0971 1.414 1.0959 1.4143 1.0959 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 20 20 32 20 20 34 6 6 6 7 7 15 5 5 9 5 5 10 9 9 9 10 10 22 6 6 8 7 7 8 6 6 16 7 7 17 9 9 18 10 10 19 1 1 2 11 11 18 12 12 19 13 13 16 14 14 17 2 2 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 20 32 33 33 34 35 35 7 15 21 15 21 21 9 11 11 10 12 12 10 22 23 22 23 23 8 13 13 8 14 14 16 24 24 17 25 25 18 26 26 19 27 27 2 5 5 18 28 28 19 29 29 16 30 30 17 31 31 3 4 4 119.6534 116.3877 123.2719 120.3395 123.258 113.4086 123.3334 111.6686 111.1813 110.0812 108.7059 109.3322 105.6786 119.8185 120.4281 119.7528 119.5684 120.5638 119.8641 112.2696 107.7701 110.6671 108.1328 110.5841 107.211 119.3162 119.2335 121.4498 119.3886 119.1242 121.4866 120.7545 119.3052 119.9402 120.6716 119.1763 120.1515 120.9138 119.3029 119.7833 120.9361 119.2604 119.8036 126.044 120.4372 113.5094 119.5943 120.1493 120.2553 119.6298 120.1376 120.2314 119.7472 120.0585 120.1926 119.77 120.0296 120.1992 116.0228 124.4478 119.5293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 20 20 15 15 32 32 33 33 34 34 35 35 7 7 15 15 21 21 6 6 15 15 21 21 6 6 7 7 21 21 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 10 10 22 22 23 23 9 9 22 22 23 23 6 6 8 8 7 7 8 8 6 6 24 24 7 7 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 15 15 20 20 20 20 20 20 20 20 20 20 6 6 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 1 5 3 4 2 4 2 4 2 3 2 3 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 8 13 8 13 16 24 16 24 8 14 8 14 17 25 17 25 6 13 6 13 6 13 7 14 7 14 7 14 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 13 30 13 30 14 31 14 0.4152 -178.4647 179.6405 -0.4771 -0.2502 179.8613 -179.9058 0.2057 -179.8673 0.0112 0.1766 -179.9448 32.6888 -147.5989 -88.9161 90.7963 154.3249 -25.9628 -32.6793 148.0192 90.3457 -88.9558 -154.7472 25.9512 50.3951 -130.6554 -72.9224 106.0271 169.8161 -11.2344 0.1458 179.8987 -179.5685 0.1844 -179.3627 0.5409 0.3499 -179.7466 -0.1054 -179.8324 179.2011 -0.5259 179.2855 -0.4384 -0.0139 -179.7379 -33.2553 146.9975 85.7178 -94.0294 -157.3472 22.9056 33.2 -147.0797 -85.56 94.1604 157.338 -22.9417 -0.6362 179.3804 179.1112 -0.8722 0.7741 -179.2119 -178.947 1.0671 -0.4367 179.9457 179.6603 0.0427 0.3173 179.9308 -179.9614 -0.3479 0.552 -179.9142 -179.4647 0.0691 -0.4757 179.9199 179.5101 -0.0943 -0.0124 -179.5456 179.6047 0.0715 -0.0748 179.529 -179.6879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,8,9,10,6,7,5,15,20,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35O1N2NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s6;s7;s9;s10;s1s2s5;s11;s12;s13s16;s14s17;s2s3s4;s5;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319908 0.000000 4.214331 2.350270 0.000000 2.746152 2.443553 2.389712 0.000000 2.446871 2.441540 4.762066 4.462169 0.000000 3.007429 3.475334 5.774799 5.194875 1.511217 0.000000 3.008612 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2.173471 6.249480 3.911298 5.001910 1.097080 5.379346 6.860351 3.439419 6.324296 2.177532 7.381823 5.538923 3.232848 2.466683 6.981808 5.007698 4.878208 0.000000 5.781146 6.093867 7.892778 7.473532 4.731513 3.449193 5.894097 5.459244 3.937529 6.191087 2.179714 6.986634 3.440752 7.479107 5.434193 1.095876 8.154463 2.182199 8.370136 7.050128 4.768600 5.886455 5.952172 2.510444 7.085315 4.347156 7.933767 0.000000 6.022548 5.608377 7.051156 7.176508 4.737713 5.895967 3.448384 5.460919 6.193995 3.938779 6.986433 2.179499 7.481938 3.441006 5.373049 8.155435 1.095865 8.372691 2.182160 6.503144 4.763387 5.892009 5.953313 7.084777 2.513392 7.937411 4.347422 9.035018 0.000000 6.101360 7.242526 9.278539 8.286168 5.456434 3.930362 6.189817 4.740100 3.450653 5.894817 3.438578 7.478442 2.179382 6.991565 6.181867 2.181654 8.372872 1.096028 8.157713 8.174975 5.928419 5.180743 4.789113 4.347167 7.926900 2.507041 7.096917 2.517399 9.382334 0.000000 6.331971 6.839680 8.575409 8.021567 5.460824 6.189261 3.929413 4.740933 5.895960 3.450938 7.475342 3.439043 6.992028 2.179090 6.128728 8.370900 2.181944 8.157425 1.096022 7.709711 5.922841 5.187292 4.788951 7.923837 4.349019 7.098459 2.506920 9.379456 2.517355 9.038613 0.000000 4.672035 2.444427 1.017506 3.268434 4.714244 5.876715 5.516434 7.296704 7.044765 6.747187 6.094250 5.402243 8.190345 7.690412 3.828969 7.391066 6.546000 8.346793 7.609357 2.043248 4.264631 7.074887 8.396079 5.452340 4.663952 9.114761 8.669140 7.798827 6.789799 9.360094 8.538390 0.000000 4.879851 3.269575 1.016505 2.630538 5.725326 6.790958 6.491248 7.908471 7.785142 7.524737 7.088603 6.519106 8.889208 8.443949 4.469563 8.285381 7.561552 9.115825 8.464637 2.112604 5.550514 7.445997 8.990421 6.580796 5.958820 9.725551 9.321429 8.718942 7.853467 10.087778 9.351678 1.764511 0.000000 3.542381 3.339534 2.627883 1.018398 5.376307 6.184154 6.058032 6.732282 6.801266 6.685564 6.713372 6.480687 7.810882 7.614372 3.837868 7.731245 7.431628 8.232461 7.953532 2.106408 5.681972 5.992929 7.722836 6.568456 6.323764 8.461188 8.281266 8.323358 7.974196 9.140110 8.825999 3.632592 2.478737 0.000000 1.771436 2.555981 3.270324 1.042316 3.925363 4.592706 4.580855 4.944475 5.051479 5.039075 5.300615 5.274052 6.075295 6.054390 2.403079 6.281690 6.248463 6.624105 6.594168 2.022654 4.486179 4.195023 5.925999 5.380180 5.346911 6.685262 6.667147 7.009876 6.972007 7.551215 7.518376 4.060776 3.651989 1.813879 0.000000 0.3868993 0.3038405 0.2010126 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10190 LenP2D= 33232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.725064047183 -856.747443430709 -0.022379383526 -856.974071855898 -0.226628425189 -856.962796127743 0.011275728155 -857.074100878731 -0.111304750988 -857.082851979476 -0.008751100745 -857.084481019416 -0.001629039940 -857.084717331976 -0.000236312560 -857.084731896111 -0.000014564134 -857.084720395052 0.000011501059 -857.084720005469 0.000000389583 -857.084720868015 -0.000000862547 -857.084721000491 -0.000000132475 -857.084721045142 -0.000000044651 -857.084721046660 -0.000000001518 -857.084721046874 -0.000000000214 -857.084721046886 -0.000000000012 -857.084721046890 -0.000000000005 -857.084721047 18 8.535058391780e+02 -4.932884271976e+03 1.754377536883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.73630496e+00 -4.92351969e-01 3.26599584e-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 8 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 1 -0.021452950 0.010206667 0.071473165 0.003353593 -0.005191606 -0.011136752 -0.010615392 0.014203290 0.004034603 -0.012886079 -0.003713942 -0.009207736 0.004107007 -0.001792854 -0.013647660 -0.003095770 -0.002800499 -0.000895924 -0.000706640 0.003979263 -0.001223445 0.000028357 0.000583984 0.015937165 -0.001137121 -0.001662017 0.003757019 0.000243685 0.002156380 0.003555751 0.004264137 -0.000119989 -0.003615625 0.003533348 -0.002664206 -0.003596004 -0.002346741 0.001453563 0.001442656 -0.002797512 0.000270544 0.001417611 0.037303468 -0.013763144 -0.061062525 0.006355636 0.006289704 -0.005516345 0.001093643 -0.009222112 -0.005045199 -0.003455144 0.010953253 0.001557949 -0.009406565 -0.006467690 0.002123344 0.003620551 -0.000300543 0.005112357 -0.001310585 0.000952800 0.015832853 -0.003599672 0.001032378 -0.005766464 0.000587413 -0.000247206 -0.001592567 0.003240355 -0.002235001 -0.002792766 0.003808684 -0.000318173 -0.002763178 -0.004697577 0.000750742 0.003468609 -0.004106163 0.002472976 0.003433332 0.002589679 0.004106189 -0.002959356 -0.000517390 -0.004954740 -0.002661520 -0.001248644 0.005204338 0.000019377 -0.004157347 -0.003340763 0.000309842 -0.007721207 -0.001779663 -0.002010224 0.009355901 -0.002454315 0.008933153 0.012608154 -0.005843003 0.002324615 -0.000835109 0.004255393 -0.009240110 0.071473165 0.011534206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -857.101482124297 -857.101552970644 -0.000070846347 -857.101552955819 0.000000014825 -857.101581001253 -0.000028045433 -857.101580249766 0.000000751486 -857.101581535877 -0.000001286111 -857.101581607456 -0.000000071579 -857.101581688847 -0.000000081391 -857.101581688911 -0.000000000065 -857.101581689072 -0.000000000160 -857.101581689089 -0.000000000017 -857.101581689 11 8.528160997956e+02 -4.916290394414e+03 1.746617614566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.733022 -14.038136 -14.025950 -13.977280 -10.032904 -9.987687 -9.902811 -9.901607 -9.900663 -9.899148 -9.898863 -9.893128 -9.892251 -9.891745 -9.890950 -9.890763 -9.890667 -9.889943 -9.889216 -9.887110 -0.944178 -0.906370 -0.821458 -0.799365 -0.782989 -0.758465 -0.711264 -0.697598 -0.661438 -0.654748 -0.633570 -0.604382 -0.582206 -0.548003 -0.531957 -0.530467 -0.521279 -0.519246 -0.488944 -0.466625 -0.449343 -0.445441 -0.431166 -0.420643 -0.396881 -0.393920 -0.386894 -0.383828 -0.383226 -0.376226 -0.359245 -0.356294 -0.348874 -0.335759 -0.330325 -0.314521 -0.309795 -0.303863 -0.294112 -0.288566 -0.273383 -0.267866 -0.245384 -0.235979 -0.213424 -0.210413 -0.206808 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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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13248 0.85924 0.96339 0.87651 1.24967 1.09124 1.04384 0.46100 0.41608 0.23368 1.15964 0.83045 0.87457 0.71196 0.90533 0.96021 1.10499 0.01248 0.28198 0.34526 1.15906 0.83136 0.82300 0.72059 1.01000 1.14931 0.99801 0.23462 0.45509 0.23655 1.15911 0.83131 0.82659 0.72792 1.05572 1.13689 0.95471 0.31009 0.46497 0.16475 1.17422 0.81386 0.71394 0.77826 0.88165 0.87636 0.91058 0.07781 0.11496 0.19907 1.17437 0.81383 0.75014 0.43833 0.85449 0.89034 0.84272 -0.03272 -0.10172 0.01423 1.17438 0.81381 0.75086 0.44147 0.86034 0.88638 0.83755 -0.10523 -0.03250 0.03594 1.17419 0.81409 0.71714 0.74754 0.92888 0.86890 0.90947 0.22294 0.16488 0.20233 1.17439 0.81383 0.75478 0.42261 0.84771 0.91235 0.82136 -0.01487 -0.09195 0.02422 1.17439 0.81384 0.75443 0.41879 0.88351 0.87915 0.81833 -0.09012 -0.01810 0.01696 1.17438 0.81401 0.75203 0.54872 0.85948 0.91532 0.84082 0.23622 0.06342 0.23132 1.17438 0.81401 0.75242 0.54860 0.89448 0.88644 0.83463 0.18939 0.09429 0.23654 1.17438 0.81402 0.75114 0.55177 0.86554 0.91232 0.83851 0.22845 0.06418 0.23172 1.17438 0.81402 0.75133 0.55112 0.89286 0.88955 0.83374 0.18454 0.10057 0.23982 1.17464 0.81385 0.79158 0.34032 0.85896 0.74025 0.84998 0.06686 0.17226 0.05081 1.17441 0.81416 0.75339 0.52774 0.85170 0.92037 0.83511 0.12283 0.07247 0.17376 1.17441 0.81416 0.75330 0.52807 0.87616 0.90239 0.82854 0.03111 0.16494 0.17211 1.17441 0.81415 0.75427 0.53043 0.84837 0.93017 0.82567 0.09931 0.14107 0.12372 1.17441 0.81415 0.75431 0.52982 0.89034 0.89302 0.82074 0.13113 0.09926 0.13461 1.17451 0.81441 0.79068 0.16836 0.86285 0.78420 0.85715 0.03720 0.12207 0.10278 0.51177 0.24317 0.50273 0.22330 0.51357 0.27049 0.51699 0.24253 0.51644 0.23753 0.51709 0.24931 0.51701 0.24870 0.51663 0.26131 0.51660 0.26159 0.51661 0.26119 0.51658 0.26081 0.48392 0.16676 0.49285 0.19351 0.49366 0.20189 0.45057 0.14448 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 O 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 H -0.327137 -0.186856 -0.617581 -0.632044 -0.540722 0.355976 0.336996 -0.750364 0.335567 0.348808 -0.435715 -0.425189 -0.432038 -0.431917 0.140503 -0.245931 -0.245166 -0.241585 -0.241805 0.285786 0.245054 0.273969 0.215942 0.240483 0.246031 0.233592 0.234293 0.222059 0.221812 0.222193 0.222612 0.349323 0.313640 0.304457 0.404956 0.00000 2.03552322e+00 -9.90137511e-01 3.90456910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1738 -2.5167 0.9924 5.8384 -78.3606 -106.9463 -111.8324 -14.9478 0.8093 -0.8672 20.6859 -7.8999 -12.7860 -14.9478 0.8093 -0.8672 163.7406 -13.1941 32.7680 9.0582 -100.5167 64.4090 32.9015 -19.5112 -10.0150 -23.9332 -2409.1181 -3062.8578 -737.4586 -276.9301 -18.0274 129.3703 103.1961 -107.5805 84.6306 -906.6300 -576.9066 -663.3210 -19.5715 -67.7196 12.1025 0 -857.1015817 9.195E-9 4.722E-6 15.3794234,-5.8733631,-9.5060603,-11.1133218,0.6016997,-0.6447415 C01 [X(C16H15N3O1)] 2.0355232 -0.9901375 0.3904569 @ 0.000000621 0.000000156 0.000013087 -0.000005881 0.000003164 -0.000008900 0.000001499 0.000003106 -0.000002720 -0.000002087 0.000001395 -0.000000476 -0.000002708 0.000010710 0.000003321 -0.000007460 0.000000328 0.000002283 0.000001936 -0.000000847 -0.000000991 -0.000004869 -0.000003192 0.000004316 -0.000001616 -0.000002070 0.000001954 0.000000121 -0.000002111 -0.000000042 -0.000002621 0.000002161 0.000004680 0.000002904 -0.000001128 -0.000002859 -0.000002834 -0.000002144 0.000003750 0.000001560 -0.000005131 -0.000003658 0.000004062 -0.000001696 -0.000018977 -0.000004137 0.000001390 0.000005545 0.000004787 -0.000000300 -0.000004589 -0.000004170 -0.000001329 0.000004715 0.000004094 -0.000003014 -0.000005223 0.000014588 0.000000367 0.000014654 0.000001588 0.000001818 0.000002504 0.000000120 -0.000004149 -0.000003128 -0.000002902 -0.000004813 -0.000001056 -0.000002336 0.000004601 0.000002231 0.000003170 0.000002547 -0.000004460 -0.000003644 -0.000004165 0.000003429 0.000001642 -0.000006030 -0.000003382 -0.000004784 0.000002671 0.000006727 0.000005085 0.000000319 -0.000005540 -0.000005772 -0.000001774 0.000006730 0.000004359 -0.000003778 -0.000005767 0.000002652 0.000006564 -0.000000469 0.000001845 0.000006259 -0.000002403 0.000002304 0.000001664 -0.000002445 -0.000001117 -0.000001549 -0.000002838 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,8,9,10,6,7,5,15,20,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35O1N2NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s6;s7;s9;s10;s1s2s5;s11;s12;s13s16;s14s17;s2s3s4;s5;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000225923 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.19069999999988 0 1 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,8,9,10,6,7,5,15,20,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35O1N2NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s6;s7;s9;s10;s1s2s5;s11;s12;s13s16;s14s17;s2s3s4;s5;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13091.inp" -scrdir="/scratch/" chk=000225923-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225923 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 16 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 1 15.9949146 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 1.0078250 0 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 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 (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| 0.000204 0.000051 0.119562 0.029257 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.047669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.7551004789 230 540 230 70 70 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 35 35 35 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 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,8,9,10,6,7,5,15,20,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35O1N2NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s6;s7;s9;s10;s1s2s5;s11;s12;s13s16;s14s17;s2s3s4;s5;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.387924 0.000000 4.193176 2.319815 0.000000 2.608114 2.412567 2.371186 0.000000 2.469149 2.456019 4.766253 4.358642 0.000000 2.972086 3.610485 5.871642 5.189918 1.526089 0.000000 3.107530 3.385237 5.566080 5.075134 1.531447 2.529858 0.000000 3.230606 4.873377 7.088085 5.809249 2.923730 2.539200 2.541595 0.000000 3.312000 4.654724 6.919214 5.842438 2.549361 1.419713 2.901389 1.521883 0.000000 3.432037 4.481746 6.661563 5.739483 2.551878 2.899389 1.420948 1.522346 2.527779 0.000000 3.922533 4.137897 6.183434 5.768755 2.552897 1.414729 3.785572 3.840360 2.451637 4.281170 0.000000 4.114690 3.748750 5.607046 5.561600 2.559394 3.787766 1.414799 3.843257 4.284777 2.454148 4.876690 0.000000 4.432306 5.852170 8.051676 6.898787 3.844640 2.445283 4.282297 2.562208 1.414866 3.787131 2.812772 5.634556 0.000000 4.604666 5.584642 7.619520 6.728764 3.847925 4.281055 2.445238 2.563333 3.787980 1.415164 5.631147 2.814245 4.883066 0.000000 1.292731 1.386350 3.602234 2.819487 1.548387 2.536538 2.502761 3.524371 3.365554 3.338987 3.387185 3.334423 4.602879 4.564858 0.000000 4.905705 5.453290 7.429578 6.834451 3.855820 2.457738 4.931332 4.363402 2.841661 5.131861 1.412536 6.103275 2.445254 6.423373 4.622212 0.000000 5.133146 5.019222 6.718525 6.575366 3.861371 4.932325 2.456711 4.365088 5.134314 2.842919 6.102020 1.412448 6.425565 2.445778 4.564670 7.227684 0.000000 5.118315 6.191739 8.279892 7.341280 4.360419 2.834351 5.130578 3.862220 2.460298 4.931762 2.442863 6.422119 1.413110 6.106924 5.122343 1.414034 7.366462 0.000000 5.337721 5.813686 7.649382 7.102276 4.364820 5.130118 2.833412 3.863367 4.933125 2.460850 6.419225 2.443446 6.107665 1.413137 5.071004 7.364783 1.414286 7.229501 0.000000 2.822467 1.358663 1.376450 1.368088 3.731476 4.770224 4.550458 5.806081 5.691739 5.508152 5.246118 4.849504 6.831131 6.533094 2.373130 6.464932 5.988928 7.169907 6.744981 0.000000 3.310107 2.419308 4.542857 4.694465 1.103008 2.168292 2.163413 3.950518 3.421490 3.418477 2.675845 2.670338 4.586416 4.582187 2.130072 4.071516 4.065780 4.852242 4.846711 3.776219 0.000000 2.625309 4.663684 6.718146 5.141660 3.217999 2.997444 3.003577 1.109505 2.139581 2.144732 4.268765 4.274512 3.083141 3.089998 3.301982 4.812917 4.818708 4.332768 4.339338 5.374888 4.317880 0.000000 4.259871 5.977116 8.182584 6.831081 3.968883 3.429851 3.431174 1.105649 2.174015 2.173373 4.603993 4.606504 2.692743 2.692715 4.628513 4.874911 4.876059 4.092139 4.092403 6.892657 4.945896 1.783091 0.000000 4.243005 3.835420 5.668880 5.655234 2.748163 2.173482 4.123542 4.711446 3.442056 4.911096 1.096975 4.989093 3.909724 6.244416 3.457400 2.178378 6.312627 3.438004 6.850093 4.932721 2.450193 5.088015 5.557901 0.000000 4.414661 3.407629 5.030086 5.437174 2.751888 4.124858 2.171701 4.712110 4.913214 3.442845 4.989199 1.096437 6.247070 3.910652 3.400428 6.314017 2.180122 6.852814 3.439414 4.503416 2.443431 5.089458 5.559059 4.857567 0.000000 5.062512 6.725943 8.918248 7.584581 4.720999 3.437639 4.916149 2.767073 2.173671 4.129794 3.909832 6.253640 1.097085 5.002929 5.411348 3.438827 6.863452 2.177295 6.326099 7.646027 5.542800 3.226053 2.467477 5.006768 6.985082 0.000000 5.214500 6.495053 8.531058 7.431259 4.723406 4.914185 3.437737 2.767692 4.129854 2.173472 6.249480 3.911299 5.001910 1.097080 5.379347 6.860350 3.439420 6.324296 2.177533 7.381823 5.538923 3.232848 2.466682 6.981808 5.007699 4.878208 0.000000 5.781147 6.093867 7.892778 7.473533 4.731513 3.449193 5.894097 5.459243 3.937530 6.191087 2.179714 6.986635 3.440752 7.479107 5.434193 1.095877 8.154463 2.182198 8.370135 7.050128 4.768600 5.886455 5.952172 2.510444 7.085316 4.347156 7.933767 0.000000 6.022548 5.608377 7.051156 7.176508 4.737713 5.895967 3.448384 5.460919 6.193995 3.938779 6.986433 2.179499 7.481937 3.441006 5.373049 8.155434 1.095864 8.372691 2.182160 6.503144 4.763387 5.892009 5.953313 7.084776 2.513392 7.937411 4.347423 9.035018 0.000000 6.101360 7.242526 9.278540 8.286168 5.456435 3.930362 6.189817 4.740100 3.450654 5.894817 3.438578 7.478443 2.179382 6.991565 6.181867 2.181653 8.372873 1.096029 8.157713 8.174976 5.928419 5.180743 4.789113 4.347167 7.926900 2.507042 7.096917 2.517399 9.382335 0.000000 6.331971 6.839680 8.575409 8.021567 5.460823 6.189261 3.929413 4.740933 5.895960 3.450939 7.475342 3.439044 6.992028 2.179091 6.128729 8.370900 2.181944 8.157426 1.096022 7.709711 5.922841 5.187293 4.788951 7.923837 4.349019 7.098459 2.506921 9.379456 2.517354 9.038613 0.000000 4.672035 2.444427 1.017506 3.268433 4.714244 5.876716 5.516433 7.296704 7.044765 6.747186 6.094250 5.402242 8.190345 7.690412 3.828969 7.391066 6.545999 8.346793 7.609357 2.043247 4.264631 7.074886 8.396079 5.452340 4.663952 9.114761 8.669140 7.798827 6.789799 9.360094 8.538390 0.000000 4.879850 3.269574 1.016504 2.630537 5.725325 6.790958 6.491248 7.908470 7.785142 7.524736 7.088603 6.519105 8.889208 8.443949 4.469563 8.285381 7.561551 9.115824 8.464637 2.112604 5.550514 7.445996 8.990421 6.580796 5.958819 9.725551 9.321429 8.718942 7.853467 10.087778 9.351678 1.764511 0.000000 3.542381 3.339534 2.627883 1.018398 5.376307 6.184154 6.058032 6.732283 6.801266 6.685565 6.713373 6.480687 7.810882 7.614372 3.837869 7.731245 7.431628 8.232461 7.953533 2.106408 5.681972 5.992929 7.722836 6.568456 6.323764 8.461188 8.281267 8.323359 7.974196 9.140110 8.826000 3.632591 2.478737 0.000000 1.771435 2.555981 3.270325 1.042317 3.925362 4.592706 4.580854 4.944474 5.051479 5.039075 5.300614 5.274052 6.075294 6.054390 2.403079 6.281689 6.248463 6.624105 6.594168 2.022654 4.486179 4.195022 5.925999 5.380180 5.346911 6.685261 6.667147 7.009876 6.972007 7.551215 7.518376 4.060776 3.651989 1.813880 0.000000 C16H15N3O 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 0 250.19069999999988 AuxInfo=1/0/N:18,19,16,17,13,14,11,12,8,9,10,6,7,5,15,20,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,19.2,20.1/rA:35O1N2NNCC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;;s6s8;s7s8;s6;s7;s9;s10;s1s2s5;s11;s12;s13s16;s14s17;s2s3s4;s5;s8;s8;s11;s12;s13;s14;s16;s17;s18;s19;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3868993 0.3038405 0.2010126 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= 11325 NPrTT= 58435 LenC2= 10190 LenP2D= 33232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.60D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 225 225 227 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -856.760304104840 -856.738065815490 0.022238289350 -856.948365441640 -0.210299626150 -856.389481582801 0.558883858839 -857.056470937576 -0.666989354775 -857.097919254298 -0.041448316722 -857.101298533016 -0.003379278718 -857.101378478133 -0.000079945117 -857.101428040521 -0.000049562389 -857.101431662256 -0.000003621735 -857.101532131571 -0.000100469315 -857.101532066850 0.000000064721 -857.101532481450 -0.000000414600 -857.101532695166 -0.000000213716 -857.101532728080 -0.000000032914 -857.101532729338 -0.000000001258 -857.101532729463 -0.000000000126 -857.101532729493 -0.000000000030 -857.101532729499 -0.000000000005 -857.101532729 19 8.528164650038e+02 -4.916291009388e+03 1.746617911176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 402653184 MDV= 49609830 LenX= 49609830 LenY= 49556489 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036356. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.83D+02 9.55D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 6.68D+01 2.61D+00. 105 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.71D-01 6.48D-02. 105 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 9.18D-05 9.02D-04. 77 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.87D-08 2.70D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.76D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 1.56D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.404 -6.858 211.671 31.331 6.105 151.515 381.590 -12.614 360.108 108.913 18.467 329.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4897.500S Sat Dec 9 07:19:55 2017 -18.73302 -14.03814 -14.02595 -13.97728 -10.03291 -9.98770 -9.90281 -9.90159 -9.90065 -9.89915 -9.89886 -9.89312 -9.89224 -9.89174 -9.89095 -9.89075 -9.89066 -9.88995 -9.88921 -9.88711 -0.94418 -0.90637 -0.82146 -0.79937 -0.78298 -0.75846 -0.71126 -0.69760 -0.66144 -0.65475 -0.63357 -0.60438 -0.58220 -0.54800 -0.53196 -0.53046 -0.52128 -0.51924 -0.48894 -0.46662 -0.44933 -0.44544 -0.43116 -0.42064 -0.39688 -0.39392 -0.38689 -0.38383 -0.38323 -0.37622 -0.35924 -0.35629 -0.34887 -0.33576 -0.33032 -0.31452 -0.30979 -0.30385 -0.29411 -0.28856 -0.27338 -0.26786 -0.24538 -0.23598 -0.21342 -0.21041 -0.20681 -0.20309 -0.20003 -0.18761 -0.05915 -0.03015 -0.02083 -0.01647 -0.01600 0.03218 0.04206 0.07543 0.09065 0.09943 0.10463 0.11838 0.12163 0.12573 0.12877 0.13764 0.14438 0.14633 0.15060 0.15206 0.15509 0.16142 0.17704 0.18614 0.19089 0.19786 0.19956 0.20753 0.21715 0.23410 0.23835 0.24275 0.25293 0.25603 0.26865 0.27550 0.28462 0.29094 0.29531 0.29567 0.30057 0.30240 0.31673 0.32583 0.32739 0.33991 0.34436 0.35218 0.35930 0.36593 0.37071 0.37763 0.38145 0.38280 0.38586 0.38746 0.39055 0.39504 0.40079 0.40524 0.40854 0.41514 0.41820 0.42746 0.43155 0.43505 0.44436 0.45113 0.47050 0.47594 0.47944 0.48812 0.49423 0.49906 0.50487 0.51552 0.52719 0.53350 0.53772 0.54364 0.55385 0.57142 0.57743 0.58470 0.60680 0.61485 0.63526 0.64092 0.64396 0.67184 0.68464 0.69327 0.69824 0.70779 0.71315 0.72488 0.74532 0.74795 0.75842 0.79458 0.80390 0.82760 0.84002 0.86592 0.87977 0.89672 0.91188 0.92318 0.93101 0.94280 0.94964 0.96037 0.96930 1.00192 1.00459 1.02199 1.03217 1.06476 1.07468 1.09593 1.11687 1.12025 1.13266 1.15153 1.15882 1.18545 1.20558 1.23032 1.24531 1.24818 1.28673 1.31611 1.33213 1.37650 1.41816 1.46941 1.47134 1.50992 1.53330 1.73350 22.29219 22.39358 22.41182 22.51577 22.56812 22.57450 22.59466 22.60519 22.68305 22.69560 22.70542 22.72344 22.73417 22.75276 22.80907 22.81002 31.41227 31.47110 31.55354 41.57638 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 O 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 H -0.327106 -0.186803 -0.617523 -0.632016 -0.540689 0.355987 0.337014 -0.750316 0.335321 0.349014 -0.435722 -0.425239 -0.431924 -0.431987 0.140348 -0.245876 -0.245184 -0.241593 -0.241812 0.285745 0.245069 0.273958 0.215935 0.240521 0.245985 0.233565 0.234300 0.222038 0.221824 0.222185 0.222615 0.349316 0.313630 0.304458 0.404963 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 O N N N C C C C C C C C C C C C C C C C -0.327106 -0.186803 0.045424 0.077406 -0.295620 0.355987 0.337014 -0.260423 0.335321 0.349014 -0.195201 -0.179254 -0.198359 -0.197688 0.140348 -0.023838 -0.023360 -0.019408 -0.019197 0.285745 0.00000 -2.27662532e+00 -2.81754211e-01 1.16362123e-01 2.20404240e+02 -6.85842908e+00 2.11671296e+02 3.13307074e+01 6.10526298e+00 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