Gaussian 09 GINC-KIMIK2022 CBGUSER 000200268 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:13,14,15,16,17,5,11,12,6,7,8,9,10,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:36ONNN2CCCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s5;;s3s8;s1s4s8;s8;s9;s2;s2;s3;s11;s12s16;s5;s5;s6;s6;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25260.inp" -scrdir="/scratch/" chk=000200268.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 000200268 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 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 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 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 7 10 6 13 14 4 9 15 10 6 7 18 19 20 21 22 23 9 10 11 12 16 24 17 25 26 27 28 29 30 31 32 33 34 17 35 36 1.48 1.3486 1.501 1.4929 1.4941 1.3811 1.3931 1.4666 1.3655 1.5363 1.5246 1.1086 1.1094 1.1114 1.1131 1.1035 1.1014 1.4405 1.4454 1.4054 1.4158 1.382 1.0891 1.3796 1.0836 1.1025 1.0993 1.1019 1.1022 1.0993 1.1019 1.1082 1.1047 1.1047 1.4248 1.087 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 7 6 6 13 4 4 9 3 6 6 6 7 7 18 2 2 2 5 5 20 1 1 1 5 5 22 9 9 10 3 3 8 1 1 4 8 8 16 9 9 17 2 2 2 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 11 11 17 12 12 16 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 13 14 14 9 15 15 10 7 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 10 11 11 8 12 12 4 8 8 16 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 16 36 36 116.1324 111.3224 110.2111 110.1504 111.8303 120.1087 128.058 106.0772 111.2114 110.9498 109.7575 109.6431 109.7168 105.3986 110.4795 113.1528 108.1579 109.2456 109.1835 106.479 101.9653 108.4926 108.3621 113.5129 113.8019 110.1685 104.2047 119.9689 135.8264 106.6178 132.2018 121.1803 126.0011 122.7286 111.2698 118.3863 119.551 122.0627 117.0764 120.6357 122.2879 109.0397 115.0099 108.8739 108.3681 106.8802 108.3688 108.8735 115.0764 109.025 108.2103 106.7779 108.5638 110.4114 110.5846 110.5292 108.0368 108.067 109.1354 121.2626 120.3049 118.4325 122.1255 119.7941 118.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 9 15 4 4 15 15 4 4 4 9 9 9 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 3 3 8 8 8 8 24 24 9 9 25 25 11 11 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 16 7 7 7 10 10 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 4 4 9 9 9 9 15 15 15 15 15 15 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 5 22 23 4 8 5 20 21 5 20 21 26 27 28 26 27 28 29 30 31 29 30 31 10 10 8 12 8 12 32 33 34 32 33 34 1 8 2 20 21 2 20 21 2 20 21 1 22 23 1 22 23 1 22 23 3 12 3 12 1 4 1 4 16 24 16 24 17 25 17 25 17 35 17 35 16 36 16 36 12 36 12 36 179.164 -60.7765 58.8318 -1.245 179.0366 -72.6784 50.1679 167.8734 164.7901 -72.3636 45.342 60.1706 -61.757 176.4411 -177.263 60.8095 -60.9924 -177.7775 60.5813 -61.6373 59.0045 -62.6367 175.1447 -0.1003 -179.5159 0.1219 -179.9794 179.4798 -0.6215 -0.0715 119.444 -119.5892 -179.3825 -59.867 61.0998 -179.7077 0.0381 -57.4524 177.4517 61.3741 64.8713 -60.2247 -176.3022 -179.0483 55.8557 -60.2219 -172.3393 71.187 -55.8884 64.5842 -51.8895 -178.9649 -50.7196 -167.1934 65.7313 -0.0906 179.9971 179.9092 -0.0031 179.7889 0.0334 -0.2109 -179.9664 0.0067 -179.9992 -179.9936 0.0005 -179.8888 0.1147 -0.0023 -179.9988 -0.0051 179.9905 -179.9991 -0.0035 0.004 -179.9911 -179.9995 0.0054 -0.0004 179.9948 -179.996 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 216 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= 9870 NPrTT= 49869 LenC2= 8511 LenP2D= 27246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.24D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00352 0.00431 0.00449 0.00568 0.00702 0.00792 0.01273 0.01645 0.01757 0.01788 0.01838 0.01932 0.01948 0.02005 0.02066 0.02104 0.02139 0.02180 0.02216 0.02346 0.03704 0.04278 0.04878 0.05382 0.05631 0.05725 0.06827 0.06890 0.07229 0.07266 0.07292 0.07661 0.08265 0.09533 0.10940 0.11957 0.12941 0.13082 0.14975 0.15930 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16032 0.16057 0.16160 0.16246 0.17832 0.19292 0.21993 0.22083 0.22435 0.23098 0.23553 0.24548 0.24776 0.24992 0.25009 0.25093 0.26822 0.28866 0.29889 0.30960 0.32308 0.32504 0.32681 0.32837 0.32894 0.32961 0.33167 0.33195 0.33315 0.33369 0.33399 0.33444 0.33486 0.33555 0.33740 0.33757 0.34547 0.34757 0.34976 0.35195 0.35512 0.35757 0.36073 0.36646 0.38132 0.41133 0.41312 0.43064 0.44626 0.45499 0.47522 0.49099 0.50661 0.55029 RFO step: Lambda=-5.22561382D-08. 1 2 3 0.00141347 0.00000101 0.00000000 0.00000048 0.00000004 0.00000004 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 A62 A63 A64 A65 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 2.81434 2.60440 2.80478 2.79068 2.79056 2.67212 2.62232 2.75288 2.56573 2.91680 2.88829 2.08956 2.09109 2.12084 2.09345 2.08661 2.09252 2.71832 2.72515 2.67677 2.67978 2.65930 2.06832 2.65916 2.06894 2.08511 2.11768 2.08729 2.08783 2.11769 2.08774 2.07814 2.09056 2.09059 2.70349 2.06976 2.07142 2.02400 1.97640 1.95123 1.95051 1.94906 2.08674 2.24738 1.82985 1.95527 1.93935 1.89415 1.90792 1.90605 1.85829 1.98176 1.94675 1.87130 1.89512 1.90166 1.86305 1.85255 1.90987 1.90125 1.95885 1.95588 1.88454 1.82023 2.09908 2.36387 1.86423 2.29565 2.12330 2.15558 2.16619 1.96140 2.06337 2.10216 2.11766 2.04312 2.12546 2.11460 1.92874 1.97329 1.90903 1.88505 1.87868 1.88622 1.91417 1.97988 1.91511 1.88279 1.88480 1.88448 1.87684 1.94250 1.94298 1.90066 1.90114 1.89886 2.11134 2.09293 2.07892 2.12616 2.08012 2.07691 3.13142 -1.03436 1.02228 -0.01675 3.12798 -1.13801 1.01005 3.04380 2.92314 -1.21199 0.82177 1.04916 -1.06608 3.11442 -3.01161 1.15633 -0.94635 -3.05905 1.11780 -0.99138 0.98822 -1.11811 3.05590 0.00036 -3.13923 -0.00013 -3.14064 3.13923 -0.00128 0.00499 2.08532 -2.07620 -3.13422 -1.05389 1.06777 -3.13924 -0.00045 -0.97119 3.13585 1.11295 1.16858 -1.00756 -3.03047 -3.07706 1.02999 -0.99292 -3.10151 1.09603 -1.02800 1.02416 -1.06149 3.09766 -1.00256 -3.08820 1.07095 -0.00014 3.14050 -3.14064 0.00000 3.13915 0.00038 -0.00379 3.14063 0.00024 -3.14151 -3.13985 0.00159 3.14019 -0.00161 -0.00018 3.14120 -0.00030 3.14126 3.14145 -0.00018 0.00012 3.14152 -3.14126 0.00014 0.00012 -3.14128 -3.14143 0.00035 0.00000 0.00007 0.00002 0.00004 0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00003 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0.00005 0.00010 0.00006 0.00004 -0.00008 -0.00003 -0.00004 0.00010 0.00009 0.00023 0.00024 0.00020 0.00009 0.00010 0.00006 0.00010 -0.00003 -0.00021 -0.00019 -0.00021 -0.00024 -0.00022 -0.00024 -0.00024 -0.00022 -0.00025 -0.00060 -0.00073 -0.00069 -0.00061 -0.00073 -0.00069 -0.00064 -0.00076 -0.00072 0.00001 0.00002 -0.00003 -0.00002 -0.00012 0.00002 -0.00007 0.00007 0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00008 0.00009 0.00017 0.00009 -0.00005 0.00005 0.00003 0.00006 -0.00008 0.00006 -0.00002 -0.00002 0.00005 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00007 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00010 -0.00006 0.00000 0.00008 -0.00008 0.00001 -0.00005 -0.00003 -0.00011 0.00003 0.00011 0.00006 -0.00008 -0.00011 0.00011 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-0.00075 0.00100 0.00082 -0.00020 -0.00031 -0.00030 0.00005 -0.00006 -0.00005 0.00017 0.00020 0.00027 -0.00005 -0.00003 0.00004 0.00002 0.00013 0.00018 0.00021 0.00032 0.00037 -0.00046 -0.00065 0.00037 0.00017 0.00058 0.00038 0.00112 0.00111 0.00104 0.00089 0.00089 0.00081 0.00022 0.00037 -0.00078 -0.00058 -0.00071 -0.00084 -0.00063 -0.00076 -0.00085 -0.00064 -0.00077 -0.00158 -0.00165 -0.00159 -0.00153 -0.00160 -0.00154 -0.00171 -0.00179 -0.00173 -0.00013 0.00005 -0.00018 -0.00001 -0.00001 -0.00016 0.00006 -0.00009 0.00002 -0.00001 -0.00006 -0.00008 0.00022 0.00014 -0.00001 -0.00008 -0.00002 0.00002 0.00001 0.00004 0.00001 -0.00004 0.00008 0.00003 0.00000 0.00005 -0.00003 0.00002 2.81434 2.60447 2.80484 2.79081 2.79062 2.67207 2.62236 2.75290 2.56579 2.91674 2.88832 2.08955 2.09106 2.12089 2.09343 2.08660 2.09253 2.71824 2.72511 2.67679 2.67975 2.65934 2.06832 2.65922 2.06896 2.08508 2.11780 2.08726 2.08781 2.11779 2.08770 2.07814 2.09054 2.09060 2.70349 2.06978 2.07142 2.02398 1.97639 1.95115 1.95038 1.94905 2.08683 2.24730 1.82986 1.95517 1.93936 1.89399 1.90793 1.90623 1.85835 1.98182 1.94657 1.87130 1.89511 1.90171 1.86314 1.85260 1.90996 1.90117 1.95872 1.95597 1.88451 1.82027 2.09911 2.36381 1.86424 2.29560 2.12335 2.15548 2.16633 1.96137 2.06331 2.10222 2.11765 2.04309 2.12553 2.11456 1.92880 1.97316 1.90902 1.88507 1.87873 1.88624 1.91416 1.97973 1.91514 1.88278 1.88492 1.88450 1.87684 1.94241 1.94304 1.90070 1.90118 1.89882 2.11137 2.09293 2.07888 2.12614 2.08013 2.07692 3.13077 -1.03509 1.02153 -0.01575 3.12880 -1.13821 1.00974 3.04350 2.92319 -1.21205 0.82171 1.04933 -1.06588 3.11469 -3.01167 1.15631 -0.94631 -3.05903 1.11793 -0.99120 0.98844 -1.11779 3.05627 -0.00009 -3.13988 0.00023 -3.14048 3.13981 -0.00091 0.00611 2.08644 -2.07516 -3.13333 -1.05300 1.06859 -3.13902 -0.00008 -0.97197 3.13528 1.11224 1.16774 -1.00820 -3.03123 -3.07791 1.02934 -0.99369 -3.10309 1.09438 -1.02959 1.02263 -1.06309 3.09612 -1.00427 -3.08999 1.06922 -0.00026 3.14055 -3.14082 0.00000 3.13914 0.00022 -0.00373 3.14054 0.00026 -3.14152 -3.13991 0.00150 3.14041 -0.00146 -0.00019 3.14112 -0.00032 3.14127 3.14146 -0.00013 0.00013 3.14149 -3.14118 0.00017 0.00012 -3.14123 -3.14147 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.005631 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057642e-07 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 1 1 2 2 2 3 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 7 10 6 13 14 4 9 15 10 6 7 18 19 20 21 22 23 9 10 11 12 16 24 17 25 26 27 28 29 30 31 32 33 34 17 35 36 1.4893 1.3782 1.4842 1.4768 1.4767 1.414 1.3877 1.4568 1.3577 1.5435 1.5284 1.1057 1.1066 1.1223 1.1078 1.1042 1.1073 1.4385 1.4421 1.4165 1.4181 1.4072 1.0945 1.4072 1.0948 1.1034 1.1206 1.1045 1.1048 1.1206 1.1048 1.0997 1.1063 1.1063 1.4306 1.0953 1.0961 -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|-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 A62 A63 A64 A65 7 6 6 13 4 4 9 3 6 6 6 7 7 18 2 2 2 5 5 20 1 1 1 5 5 22 9 9 10 3 3 8 1 1 4 8 8 16 9 9 17 2 2 2 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 11 11 17 12 12 16 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 10 13 14 14 9 15 15 10 7 18 19 18 19 19 5 20 21 20 21 21 5 22 23 22 23 23 10 11 11 8 12 12 4 8 8 16 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 35 16 36 36 115.9667 113.2396 111.7971 111.7558 111.673 119.5613 128.7656 104.8425 112.0285 111.1166 108.5266 109.3158 109.2084 106.4719 113.5466 111.5408 107.2179 108.5823 108.9569 106.7447 106.1432 109.4273 108.9334 112.234 112.0638 107.9761 104.2916 120.2687 135.4397 106.8127 131.5312 121.6562 123.5059 124.1137 112.3802 118.2222 120.4451 121.3327 117.0624 121.7798 121.1578 110.5087 113.0611 109.3791 108.0057 107.6406 108.0725 109.6739 113.4385 109.7279 107.8757 107.991 107.9725 107.5353 111.2973 111.3244 108.8997 108.9271 108.7968 120.9708 119.916 119.1132 121.8198 119.1822 118.9981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 13 13 13 14 14 14 6 6 6 14 14 14 6 6 6 13 13 13 9 15 4 4 15 15 4 4 4 9 9 9 3 3 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 10 10 11 11 9 9 11 11 9 9 10 10 3 3 8 8 8 8 24 24 9 9 25 25 11 11 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 16 16 16 7 7 7 10 10 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 4 4 9 9 9 9 15 15 15 15 15 15 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 5 22 23 4 8 5 20 21 5 20 21 26 27 28 26 27 28 29 30 31 29 30 31 10 10 8 12 8 12 32 33 34 32 33 34 1 8 2 20 21 2 20 21 2 20 21 1 22 23 1 22 23 1 22 23 3 12 3 12 1 4 1 4 16 24 16 24 17 25 17 25 17 35 17 35 16 36 16 36 12 36 12 179.417 -59.2646 58.5721 -0.9596 179.2199 -65.2031 57.8713 174.3969 167.4837 -69.4419 47.0838 60.1125 -61.0818 178.4431 -172.5527 66.253 -54.2221 -175.2709 64.045 -56.8019 56.6211 -64.063 175.0901 0.0207 -179.8648 -0.0077 -179.9457 179.8646 -0.0734 0.286 119.4803 -118.9575 -179.5775 -60.3833 61.179 -179.8652 -0.026 -55.6453 179.671 63.7671 66.9545 -57.7292 -173.6331 -176.3024 59.0138 -56.89 -177.7033 62.7981 -58.9002 58.6799 -60.8186 177.4831 -57.4423 -176.9409 61.3608 -0.0078 179.9377 -179.9452 0.0002 179.8598 0.0217 -0.2172 179.9448 0.0136 -179.9955 -179.9001 0.0908 179.9199 -0.0922 -0.0103 179.9776 -0.0172 179.9808 179.992 -0.01 0.0068 179.996 -179.9812 0.008 0.0071 -179.9822 -179.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:13,14,15,16,17,5,11,12,6,7,8,9,10,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:36ONNN2CCCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s5;;s3s8;s1s4s8;s8;s9;s2;s2;s3;s11;s12s16;s5;s5;s6;s6;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.310979 0.000000 3.507460 6.771303 0.000000 2.418289 5.407439 1.381109 0.000000 2.334615 2.495371 5.588885 4.283756 0.000000 3.735899 1.501019 6.652702 5.282825 1.536294 0.000000 1.480046 2.945328 4.160072 2.812187 1.524563 2.525734 0.000000 2.452747 6.639137 2.272371 2.320721 4.781749 6.177669 3.770232 0.000000 3.577316 7.447758 1.393084 2.297620 5.881316 7.152750 4.643368 1.440540 0.000000 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 36 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|36 H 1S|2S 1.13229 0.85937 0.94552 0.88535 0.97821 1.16557 1.30919 0.14180 0.37399 0.45530 1.15954 0.83079 0.84216 0.76309 1.05250 1.02279 0.89221 0.26191 0.21420 0.06602 1.15916 0.83105 0.82242 0.72040 0.91111 0.97495 1.18418 0.07690 0.08573 0.40894 1.15991 0.83015 0.89358 0.80337 0.91537 0.99925 0.94507 0.07903 0.14846 0.33269 1.17426 0.81415 0.72440 0.63111 0.86331 0.88195 0.92760 0.07232 0.13572 0.22354 1.17437 0.81419 0.73110 0.62776 0.88606 0.88027 0.85067 0.12314 0.16057 0.11705 1.17444 0.81410 0.75284 0.61835 0.69761 0.89674 0.98393 0.00007 0.07868 0.22653 1.17424 0.81385 0.74758 0.46539 0.88815 0.92477 0.83655 -0.05112 -0.06419 0.24013 1.17432 0.81394 0.76009 0.32843 0.92850 0.84186 0.82945 -0.12869 -0.04630 0.20347 1.17427 0.81403 0.77503 0.22834 0.85697 0.85080 0.86478 0.00661 0.11882 0.21071 1.17435 0.81403 0.75373 0.52695 0.93697 0.93464 0.75798 0.08868 0.12987 0.23019 1.17430 0.81413 0.74989 0.49753 0.90515 0.94635 0.79794 0.07878 0.12349 0.25951 1.17429 0.81433 0.73438 0.68722 0.94069 0.90920 0.83101 0.21715 0.19867 0.12420 1.17430 0.81431 0.73582 0.67757 0.84368 0.89909 0.93440 0.13742 0.17765 0.22419 1.17423 0.81442 0.73555 0.69947 0.96638 0.77137 0.95682 0.22004 0.09639 0.19401 1.17436 0.81417 0.75210 0.51069 0.91831 0.92878 0.78178 -0.00589 0.12259 0.25456 1.17439 0.81414 0.75563 0.51219 0.93988 0.91457 0.76173 0.13615 -0.05499 0.24633 0.51316 0.26720 0.50947 0.26726 0.51545 0.28473 0.51350 0.27692 0.51186 0.23773 0.51561 0.26998 0.51656 0.22809 0.51983 0.23782 0.51546 0.25152 0.51576 0.28542 0.51407 0.25876 0.51421 0.26251 0.51618 0.28694 0.51476 0.25677 0.50357 0.23564 0.51096 0.25841 0.51102 0.25857 0.51980 0.25324 0.51862 0.25729 0.9049 -0.9296 -0.0009 1.2973 -80.9636 -92.7851 -103.6122 7.6049 -1.0166 0.2473 11.4900 -0.3315 -11.1586 7.6049 -1.0166 0.2473 -28.9147 -7.3653 -2.7570 -47.5779 -5.3303 5.7568 4.6752 -0.5461 -0.5588 1.8190 -6830.2089 -1121.6791 -316.7380 -83.8348 -67.0435 -56.7108 -3.3732 -61.9902 -2.5892 -1341.8388 -1322.5787 -266.6102 3.0983 -25.9041 -23.3544 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 0 214.15859999999992 AuxInfo=1/0/N:13,14,15,16,17,5,11,12,6,7,8,9,10,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:36ONNN2CCCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s5;;s3s8;s1s4s8;s8;s9;s2;s2;s3;s11;s12s16;s5;s5;s6;s6;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.381475 0.000000 3.533323 6.749496 0.000000 2.410125 5.363710 1.414024 0.000000 2.412425 2.532933 5.639480 4.286042 0.000000 3.813367 1.484226 6.662366 5.252317 1.543505 0.000000 1.489283 3.004247 4.171906 2.787523 1.528417 2.547180 0.000000 2.491646 6.702924 2.269265 2.326803 4.903262 6.281224 3.804648 0.000000 3.609944 7.462682 1.387671 2.318278 5.971101 7.210361 4.664505 1.438472 0.000000 1.378187 5.329297 2.196923 1.357724 3.696959 4.963132 2.432024 1.442086 2.274418 0.000000 3.227646 7.551424 3.610181 3.724297 5.490633 6.985217 4.698894 1.416485 2.475830 2.645171 0.000000 4.913801 8.863005 2.558518 3.710352 7.311702 8.597534 6.056659 2.494247 1.418077 3.637117 2.896741 0.000000 4.760893 1.476767 7.232179 5.916495 3.071538 2.472544 3.657429 6.981998 7.812094 5.734426 7.692636 9.152850 0.000000 5.728235 1.476703 7.827478 6.461445 3.832538 2.451789 4.279283 8.014410 8.672564 6.601350 8.931993 10.084902 2.445012 0.000000 4.843502 7.472831 1.456762 2.480752 6.736085 7.561877 5.215186 3.700044 2.565007 3.578699 4.983578 3.240877 8.025940 8.377264 0.000000 4.603113 8.913968 4.168943 4.685795 6.896116 8.384286 6.052917 2.423225 2.807029 3.839188 1.407240 2.479849 9.027266 10.287050 5.338732 0.000000 5.282953 9.486263 3.758107 4.673663 7.680674 9.089025 6.616290 2.813368 2.409727 4.214658 2.469622 1.407169 9.671704 10.795069 4.622224 1.430625 0.000000 2.628965 2.870847 5.970895 4.693618 1.105749 2.198827 2.162589 4.987717 6.151437 3.939525 5.396907 7.428086 2.841953 4.272766 7.142374 6.787022 7.671801 0.000000 2.617197 3.462925 5.950304 4.672950 1.106559 2.166168 2.161808 4.975223 6.134627 3.924217 5.390898 7.412566 4.070462 4.601524 7.119965 6.780597 7.660762 1.772295 0.000000 4.589552 2.164643 7.670285 6.272139 2.178531 1.122299 3.503732 7.080839 8.116707 5.845119 7.628854 9.475119 2.751319 2.817920 8.631402 9.036019 9.856461 2.512296 2.481555 0.000000 4.132678 2.098468 6.684120 5.290284 2.172692 1.107807 2.815421 6.503806 7.329377 5.154327 7.296195 8.723480 3.399160 2.568199 7.481110 8.671194 9.294247 3.099656 2.466287 1.789747 0.000000 2.128642 2.726669 4.095834 2.736892 2.198290 2.851539 1.104188 4.088366 4.754567 2.711514 5.100035 6.148112 3.193675 4.002424 4.981088 6.390490 6.825068 2.537478 3.099529 3.863877 3.249371 0.000000 2.124683 3.341679 4.073946 2.709256 2.198567 2.819658 1.107316 4.084529 4.743018 2.700235 5.105449 6.139719 4.327217 4.344746 4.954701 6.395422 6.823922 3.101350 2.538892 3.838125 2.637158 1.788874 0.000000 3.095483 7.295098 4.454090 4.273047 5.067497 6.605548 4.572172 2.185302 3.470976 2.999367 1.094509 3.991247 7.362995 8.707307 5.882420 2.186354 3.468494 4.860880 4.860612 7.113370 6.994696 5.088895 5.100154 0.000000 5.810033 9.548911 2.916748 4.260974 8.168536 9.375049 6.830111 3.493571 2.201122 4.471968 3.991552 1.094836 9.877153 10.700859 3.083624 3.474900 2.184722 8.334681 8.317023 10.305018 9.445927 6.834501 6.822496 5.086061 0.000000 4.044631 2.130745 6.598600 5.341937 2.735254 2.742419 3.206819 6.151282 7.041275 5.009129 6.776514 8.334754 1.103393 3.401676 7.503886 8.086876 8.771566 2.215227 3.758867 3.110802 3.756679 2.725695 4.088633 6.431276 9.101445 0.000000 5.471293 2.175579 8.213282 6.884588 3.520771 2.796422 4.443483 7.768021 8.705686 6.571020 8.345657 10.030858 1.120628 2.805703 9.074244 9.696706 10.450856 3.162824 4.349613 2.603733 3.761826 4.158740 5.122526 7.891712 10.807981 1.799364 0.000000 5.470604 2.117394 7.520736 6.275352 4.047366 3.418522 4.363141 7.515085 8.201334 6.272291 8.311484 9.520973 1.104546 2.647792 8.162424 9.593585 10.128409 3.835974 5.091966 3.766028 4.207039 3.670004 4.972816 8.078335 10.163552 1.782181 1.801055 0.000000 6.296711 2.121284 8.055458 6.755182 4.633642 3.405596 4.869549 8.441579 8.982474 7.035849 9.427900 10.375707 2.671027 1.104830 8.470619 10.742811 11.160398 4.965541 5.511765 3.825101 3.581697 4.359890 4.968591 9.279610 10.921343 3.651489 3.139957 2.393821 0.000000 6.431275 2.180123 8.807285 7.418581 4.286322 2.799037 5.036318 8.815428 9.576693 7.430639 9.629326 10.987023 2.793697 1.120631 9.427899 11.011468 11.616974 4.623980 4.925526 2.706092 2.974746 4.879740 5.159321 9.298731 11.654064 3.826313 2.692497 3.083525 1.799040 0.000000 5.811963 2.121932 7.690464 6.344239 4.046944 2.678595 4.327383 8.033937 8.610469 6.598025 9.022073 10.026076 3.398608 1.104785 8.153654 10.360317 10.800947 4.725197 4.669593 3.174104 2.313208 4.183439 4.108803 8.859518 10.595778 4.230091 3.822293 3.644914 1.787515 1.800109 0.000000 4.885307 6.868907 2.072885 2.492322 6.455265 7.079146 4.932635 4.297228 3.405704 3.802398 5.672176 4.277365 7.514147 7.636333 1.099705 6.212490 5.627684 6.948246 6.926339 8.183148 6.931527 4.595071 4.565346 6.462379 4.182342 7.122180 8.590473 7.580414 7.668032 8.716761 7.359485 0.000000 5.488405 8.044539 2.125247 3.218236 7.418502 8.261080 5.912579 4.158721 2.927410 4.208296 5.334123 3.298500 8.441315 8.971495 1.106276 5.524424 4.667511 7.701631 7.883428 9.323888 8.280603 5.538033 5.796484 6.280591 2.942129 7.866552 9.505351 8.477172 8.964137 10.033521 8.839602 1.794805 0.000000 5.486558 8.273342 2.125594 3.215402 7.413890 8.246104 5.913965 4.162213 2.932453 4.208287 5.339650 3.307520 8.931734 9.130089 1.106292 5.532556 4.677121 7.900039 7.672552 9.306474 8.056415 5.824992 5.515830 6.285241 2.952090 8.435887 9.961735 9.119777 9.279084 10.170509 8.805853 1.795126 1.799004 0.000000 5.374300 9.667212 5.263239 5.728123 7.540961 9.064932 6.856627 3.422067 3.901934 4.784684 2.171942 3.457313 9.706500 11.069860 6.425493 1.095270 2.184269 7.344991 7.342182 9.623144 9.396400 7.246163 7.255147 2.522678 4.361291 8.732921 10.293308 10.316628 11.563605 11.731448 11.182320 7.307554 6.578076 6.586784 0.000000 6.373344 10.575929 4.694221 5.712280 8.765403 10.182118 7.712434 3.909232 3.408697 5.308544 3.450257 2.164680 10.735999 11.885108 5.371762 2.183729 1.096148 8.733818 8.723189 10.939112 10.384669 7.908584 7.908073 4.360293 2.508182 9.819398 11.510054 11.174108 12.235464 12.710599 11.888723 6.429971 5.296714 5.307399 2.494905 0.000000 1.0415216 0.1809325 0.1614673 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= 200 200 200 200 200 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 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= 9870 NPrTT= 49869 LenC2= 8497 LenP2D= 27190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.933189046840 -744.986389445409 -0.053200398568 -745.140768972386 -0.154379526977 -744.513018490470 0.627750481916 -745.145620208600 -0.632601718131 -745.218627768976 -0.073007560376 -745.220838914501 -0.002211145525 -745.221027650907 -0.000188736406 -745.221061313654 -0.000033662747 -745.221066422362 -0.000005108707 -745.221209323048 -0.000142900686 -745.221209568291 -0.000000245243 -745.221209433808 0.000000134483 -745.221209628636 -0.000000194828 -745.221209639657 -0.000000011021 -745.221209639788 -0.000000000131 -745.221209639824 -0.000000000036 -745.221209639828 -0.000000000004 -745.221209640 18 7.418637313798e+02 -4.052775232181e+03 1.406881348117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.56019531e-01 -3.65739969e-01 -3.56358958e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007321135 0.004929724 -0.000741408 0.015889174 0.008379808 -0.005852129 -0.016619186 -0.006950258 0.001723362 0.024400782 0.009708197 -0.001951881 0.007137521 0.001338769 -0.002220001 -0.004593312 -0.006002122 0.001508222 -0.002771939 0.011421692 0.003689913 0.003737425 -0.016508804 -0.000079189 0.004554158 0.000921091 -0.000593267 -0.028250678 -0.011194189 0.002444260 0.016588217 0.004608138 -0.001312766 0.012369903 -0.017814935 -0.000650196 -0.013958729 -0.011392053 0.000533578 -0.013725253 -0.009010842 0.005009056 0.001751667 0.000461450 -0.000265970 -0.015508447 0.003447068 0.001140244 -0.011184628 0.016129023 0.000679460 -0.000536327 -0.001980493 -0.001126500 0.000037450 -0.003304576 -0.000152015 0.004928740 0.002359202 0.001456611 -0.000034720 0.000143794 0.003874559 0.002853583 -0.001564856 -0.002212176 0.002969994 -0.002801997 -0.001627737 0.001264177 0.003987603 -0.000161406 -0.005992557 -0.005540292 0.000505883 0.000179444 0.001133120 0.000913362 0.008224081 0.006966952 -0.003802182 0.001274539 -0.001437719 0.000976792 0.001186541 -0.000546725 0.002055530 0.007226627 0.008330511 -0.001858550 -0.000308323 0.000019611 -0.002473967 -0.001817937 0.007693655 -0.000040199 -0.001201549 -0.000367902 0.000387084 -0.001270609 -0.000475592 -0.000162246 -0.002190913 0.005366847 0.000089400 -0.003930055 -0.000452900 0.000296468 0.028250678 0.007179552 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.228101628193 -745.228112660850 -0.000011032657 -745.228112626254 0.000000034596 -745.228112742975 -0.000000116721 -745.228112748271 -0.000000005296 -745.228112749936 -0.000000001665 -745.228112750141 -0.000000000206 -745.228112750180 -0.000000000039 -745.228112750182 -0.000000000002 -745.228112750 9 7.415276302054e+02 -4.042705180211e+03 1.401998771850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 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 -18.784117 -14.058188 -14.013112 -13.987740 -9.968409 -9.938996 -9.935874 -9.932940 -9.919758 -9.908447 -9.907725 -9.907514 -9.905872 -9.905320 -9.905133 -9.897749 -9.892309 -0.973232 -0.937578 -0.833636 -0.771482 -0.766102 -0.705759 -0.688997 -0.675857 -0.636445 -0.633484 -0.610267 -0.568912 -0.555597 -0.541861 -0.511211 -0.503436 -0.472515 -0.455805 -0.435956 -0.428453 -0.419624 -0.414098 -0.403468 -0.399178 -0.394057 -0.388604 -0.383022 -0.365554 -0.358838 -0.357217 -0.343752 -0.331429 -0.326561 -0.321512 -0.315618 -0.306239 -0.302093 -0.298012 -0.291439 -0.283918 -0.273254 -0.236737 -0.227404 -0.210202 -0.167743 -0.158797 -0.052257 -0.013144 0.033565 0.050355 0.074299 0.091684 0.094648 0.096534 0.101604 0.106691 0.118345 0.120945 0.121566 0.125019 0.133611 0.135740 0.141547 0.149657 0.152935 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22.519062 22.540430 22.542614 22.579735 22.595779 22.608472 22.619890 22.665650 22.681078 22.710197 22.791043 31.498580 31.520399 31.554935 41.571840 29.116130 22.045808 22.048048 22.050302 15.954076 15.953401 15.958844 15.957320 15.958972 15.957797 15.955414 15.957810 15.951611 15.956740 15.955519 15.956471 15.956539 2.311233 2.133960 1.743384 1.604606 1.878816 1.514268 1.707409 1.643172 1.586536 1.469119 1.686933 1.581281 1.531254 1.625749 1.497381 1.396254 1.434295 1.471773 1.032859 1.627658 1.110462 1.125735 1.375024 1.142480 1.239907 1.266813 1.359570 1.178488 1.161577 1.162659 1.052875 1.187683 1.453282 1.164462 1.454809 1.363522 1.370062 1.480920 1.276229 1.965464 1.435564 1.954611 1.443058 1.369338 1.827366 1.673114 1.581601 1.582416 1.966711 2.112027 1.461711 1.458807 1.299730 1.238393 1.185877 1.319526 1.409468 1.649514 1.410414 1.362200 1.154962 1.140360 1.261912 1.280022 1.249905 1.001244 1.268576 1.140954 1.280144 1.291385 1.490604 1.562926 1.465208 1.325607 1.159287 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57.394336 57.382813 80.091100 80.072815 80.047328 105.842129 7.415276302054D+02 PT1866.500S Sun Nov 5 11:12:47 2017 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.246583 -0.105215 -0.174851 -0.106885 -0.448363 -0.365198 -0.243292 0.024634 0.294937 0.099632 -0.347396 -0.347071 -0.631122 -0.618435 -0.628680 -0.251454 -0.200025 0.219646 0.223268 0.199822 0.209583 0.250411 0.214409 0.255353 0.242344 0.233026 0.198822 0.227173 0.223282 0.196883 0.228465 0.260786 0.230629 0.230418 0.226957 0.224086 0.00000 -9.93900 -9.93587 -9.93294 -9.91976 -9.90845 -9.90773 -9.90751 -9.90587 -9.90532 -9.90513 -9.89775 -9.89231 -0.97323 -0.93758 -0.83364 -0.77148 -0.76610 -0.70576 -0.68900 -0.67586 -0.63644 -0.63348 -0.61027 -0.56891 -0.55560 -0.54186 -0.51121 -0.50344 -0.47251 -0.45581 -0.43596 -0.42845 -0.41962 -0.41410 -0.40347 -0.39918 -0.39406 -0.38860 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188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -18.78412 -14.05819 -14.01311 -13.98774 -9.96841 -9.93900 -9.93587 -9.93294 -9.91976 -9.90845 -9.90773 -9.90751 -9.90587 -9.90532 -9.90513 -9.89775 -9.89231 -0.97323 -0.93758 -0.83364 -0.77148 -0.76610 -0.70576 -0.68900 -0.67586 -0.63644 -0.63348 -0.61027 -0.56891 -0.55560 -0.54186 -0.51121 -0.50344 -0.47251 -0.45581 -0.43596 -0.42845 -0.41962 -0.41410 -0.40347 -0.39918 -0.39406 -0.38860 -0.38302 -0.36555 -0.35884 -0.35722 -0.34375 -0.33143 -0.32656 -0.32151 -0.31562 -0.30624 -0.30209 -0.29801 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 36 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|36 H 1S|2S 1.13232 0.85936 0.94583 0.89500 0.96613 1.15920 1.30858 0.15616 0.38363 0.45891 1.15940 0.83095 0.83275 0.73060 1.06750 1.04619 0.89416 0.25963 0.22159 0.05247 1.15918 0.83103 0.82211 0.72645 0.90501 0.97488 1.18306 0.09632 0.08124 0.41029 1.15999 0.83007 0.89917 0.81304 0.90680 0.98772 0.94286 0.09420 0.13736 0.33236 1.17426 0.81417 0.72355 0.63497 0.85590 0.88647 0.93138 0.06301 0.14143 0.22604 1.17437 0.81421 0.73148 0.62273 0.88490 0.88067 0.85169 0.12617 0.15354 0.11345 1.17443 0.81414 0.74913 0.61939 0.70361 0.89241 0.98043 -0.00151 0.08701 0.21737 1.17425 0.81386 0.74741 0.46898 0.88511 0.92285 0.83911 -0.05746 -0.07219 0.23855 1.17432 0.81394 0.76118 0.32286 0.92445 0.84838 0.82735 -0.13811 -0.04869 0.19902 1.17431 0.81402 0.77529 0.24860 0.85330 0.84596 0.85947 0.00825 0.10619 0.20819 1.17439 0.81405 0.75319 0.54624 0.92477 0.93039 0.75257 0.08465 0.13108 0.23320 1.17433 0.81416 0.74809 0.51745 0.89866 0.93575 0.79618 0.07098 0.12553 0.26372 1.17429 0.81436 0.73327 0.69033 0.94130 0.91048 0.82393 0.22415 0.20012 0.11219 1.17431 0.81433 0.73489 0.67932 0.83423 0.89761 0.93932 0.12883 0.17590 0.22733 1.17422 0.81442 0.73618 0.69859 0.97536 0.76978 0.95612 0.21876 0.09132 0.19649 1.17439 0.81420 0.75167 0.52392 0.90836 0.92323 0.77810 0.00448 0.11342 0.25760 1.17443 0.81417 0.75590 0.52519 0.93448 0.90516 0.75581 0.13425 -0.04712 0.24957 0.51359 0.26460 0.51101 0.26831 0.51132 0.29620 0.51575 0.27484 0.51154 0.24143 0.51332 0.27645 0.51383 0.23337 0.51459 0.24850 0.51502 0.24929 0.50831 0.30322 0.51309 0.26467 0.51316 0.26493 0.50864 0.30515 0.51369 0.26149 0.50701 0.23157 0.51032 0.26039 0.51036 0.26042 0.51582 0.26093 0.51591 0.26257 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.265130 -0.095244 -0.189558 -0.103567 -0.451184 -0.353223 -0.236405 0.039530 0.315306 0.106416 -0.344538 -0.344843 -0.624414 -0.606059 -0.631249 -0.249367 -0.201843 0.221807 0.220690 0.192476 0.209414 0.247029 0.210230 0.252802 0.236906 0.235693 0.188464 0.222240 0.221913 0.186208 0.224828 0.261417 0.229287 0.229216 0.223243 0.221512 0.00000 2.73257021e-01 -4.27483328e-01 3.59901505e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6946 -1.0866 0.0915 1.2928 -81.9894 -93.2919 -103.7200 6.5275 -1.2782 -0.0253 11.0110 -0.2915 -10.7196 6.5275 -1.2782 -0.0253 -39.8674 -9.7091 -3.3580 -47.4249 -8.4480 7.3814 6.1765 -2.3927 0.2083 0.6191 -6952.5518 -1117.7904 -334.7887 -78.1085 -56.7997 -37.4680 5.9961 -34.4892 4.6766 -1353.0268 -1337.8547 -267.3385 1.6158 -17.3119 -15.6385 0 -745.2281128 3.474E-9 2.322E-5 8.1864366,-0.2166918,-7.9697448,4.8530256,-0.9502772,-0.0188124 C01 [X(C13H19N3O1)] 0.273257 -0.4274833 0.0359902 @ 0.000067136 0.000042556 -0.000001537 -0.000012112 -0.000012776 -0.000012013 0.000037317 -0.000020246 -0.000008001 -0.000001092 -0.000026588 0.000024939 -0.000011670 0.000028419 0.000012416 -0.000046776 -0.000003411 -0.000050602 0.000012831 -0.000012475 0.000000040 -0.000014538 -0.000058317 -0.000004407 -0.000017320 0.000064040 0.000022664 -0.000088565 0.000023826 -0.000007212 0.000040231 0.000017907 -0.000013552 0.000046106 -0.000050633 0.000000569 -0.000029603 -0.000015274 0.000059452 -0.000004393 -0.000065306 -0.000008144 -0.000006488 -0.000009859 -0.000007360 -0.000014411 -0.000027087 0.000000897 -0.000015622 0.000043654 0.000001062 0.000001095 -0.000000681 -0.000006192 0.000017434 -0.000012640 -0.000003395 0.000015313 0.000006396 0.000009223 -0.000001878 -0.000005332 0.000009066 0.000001442 -0.000008964 -0.000012478 -0.000007250 -0.000007922 0.000004438 -0.000009098 0.000000467 -0.000001471 -0.000012003 0.000005405 0.000002912 0.000010373 0.000003575 -0.000009696 0.000025758 0.000029428 -0.000010948 0.000003719 0.000008461 -0.000010881 -0.000001424 0.000014430 0.000004343 0.000021826 0.000028071 -0.000000616 0.000000561 0.000015840 0.000009454 0.000001603 0.000001781 0.000010562 -0.000008010 0.000010345 -0.000001510 -0.000000569 -0.000006636 0.000005199 -0.000001124 0.000003503 -0.000004993 0.000001203 -0.000003955 -0.000002226 214.15859999999992 AuxInfo=1/0/N:13,14,15,16,17,5,11,12,6,7,8,9,10,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:36ONNN2CCCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s5;;s3s8;s1s4s8;s8;s9;s2;s2;s3;s11;s12s16;s5;s5;s6;s6;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000200268 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:13,14,15,16,17,5,11,12,6,7,8,9,10,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:36ONNN2CCCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s5;;s3s8;s1s4s8;s8;s9;s2;s2;s3;s11;s12s16;s5;s5;s6;s6;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19667.inp" -scrdir="/scratch/" chk=000200268-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 000200268 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 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 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| 0.000119 0.000029 0.148932 0.028833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.952063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.9506751494 208 484 208 63 63 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 0 214.15859999999992 AuxInfo=1/0/N:13,14,15,16,17,5,11,12,6,7,8,9,10,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:36ONNN2CCCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s5;;s3s8;s1s4s8;s8;s9;s2;s2;s3;s11;s12s16;s5;s5;s6;s6;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.381474 0.000000 3.533323 6.749496 0.000000 2.410124 5.363709 1.414024 0.000000 2.412425 2.532933 5.639480 4.286041 0.000000 3.813367 1.484226 6.662366 5.252316 1.543505 0.000000 1.489283 3.004246 4.171906 2.787523 1.528417 2.547180 0.000000 2.491646 6.702924 2.269265 2.326803 4.903262 6.281225 3.804648 0.000000 3.609944 7.462682 1.387672 2.318279 5.971101 7.210361 4.664506 1.438472 0.000000 1.378186 5.329296 2.196923 1.357724 3.696958 4.963132 2.432024 1.442087 2.274418 0.000000 3.227646 7.551424 3.610181 3.724297 5.490633 6.985217 4.698893 1.416485 2.475830 2.645171 0.000000 4.913801 8.863004 2.558518 3.710352 7.311702 8.597534 6.056659 2.494247 1.418076 3.637117 2.896741 0.000000 4.760892 1.476766 7.232179 5.916495 3.071538 2.472544 3.657429 6.981998 7.812094 5.734425 7.692635 9.152850 0.000000 5.728234 1.476703 7.827478 6.461444 3.832538 2.451789 4.279283 8.014410 8.672564 6.601350 8.931992 10.084901 2.445012 0.000000 4.843503 7.472831 1.456763 2.480753 6.736085 7.561877 5.215187 3.700044 2.565008 3.578699 4.983579 3.240877 8.025941 8.377264 0.000000 4.603114 8.913968 4.168943 4.685796 6.896116 8.384286 6.052917 2.423226 2.807029 3.839188 1.407240 2.479850 9.027266 10.287050 5.338733 0.000000 5.282953 9.486263 3.758107 4.673663 7.680674 9.089025 6.616289 2.813368 2.409727 4.214658 2.469623 1.407168 9.671703 10.795069 4.622224 1.430625 0.000000 2.628965 2.870847 5.970895 4.693618 1.105749 2.198828 2.162588 4.987717 6.151438 3.939525 5.396907 7.428086 2.841952 4.272766 7.142374 6.787022 7.671801 0.000000 2.617197 3.462925 5.950303 4.672949 1.106558 2.166168 2.161807 4.975222 6.134627 3.924217 5.390897 7.412566 4.070462 4.601524 7.119964 6.780596 7.660761 1.772295 0.000000 4.589552 2.164644 7.670285 6.272139 2.178531 1.122299 3.503732 7.080839 8.116708 5.845119 7.628853 9.475119 2.751319 2.817920 8.631402 9.036019 9.856461 2.512296 2.481555 0.000000 4.132677 2.098469 6.684119 5.290283 2.172692 1.107807 2.815421 6.503806 7.329376 5.154326 7.296194 8.723479 3.399159 2.568199 7.481110 8.671193 9.294246 3.099655 2.466287 1.789747 0.000000 2.128641 2.726669 4.095834 2.736892 2.198290 2.851539 1.104187 4.088366 4.754567 2.711514 5.100035 6.148112 3.193675 4.002424 4.981088 6.390491 6.825068 2.537477 3.099528 3.863877 3.249371 0.000000 2.124683 3.341680 4.073945 2.709255 2.198568 2.819659 1.107316 4.084529 4.743018 2.700235 5.105448 6.139718 4.327218 4.344746 4.954701 6.395422 6.823922 3.101350 2.538891 3.838126 2.637158 1.788874 0.000000 3.095483 7.295098 4.454090 4.273047 5.067497 6.605548 4.572172 2.185303 3.470976 2.999367 1.094509 3.991247 7.362995 8.707307 5.882420 2.186353 3.468494 4.860881 4.860612 7.113370 6.994696 5.088896 5.100154 0.000000 5.810032 9.548911 2.916748 4.260974 8.168536 9.375049 6.830111 3.493571 2.201122 4.471968 3.991552 1.094835 9.877153 10.700859 3.083624 3.474900 2.184722 8.334681 8.317022 10.305018 9.445926 6.834501 6.822495 5.086061 0.000000 4.044630 2.130745 6.598600 5.341936 2.735254 2.742419 3.206818 6.151282 7.041275 5.009129 6.776514 8.334753 1.103393 3.401676 7.503886 8.086875 8.771565 2.215227 3.758866 3.110802 3.756678 2.725694 4.088633 6.431276 9.101444 0.000000 5.471292 2.175578 8.213281 6.884587 3.520771 2.796422 4.443482 7.768021 8.705686 6.571019 8.345657 10.030857 1.120627 2.805703 9.074244 9.696705 10.450855 3.162824 4.349612 2.603733 3.761826 4.158739 5.122526 7.891712 10.807980 1.799363 0.000000 5.470603 2.117393 7.520736 6.275352 4.047366 3.418522 4.363141 7.515085 8.201335 6.272291 8.311484 9.520973 1.104546 2.647792 8.162424 9.593586 10.128409 3.835974 5.091966 3.766029 4.207038 3.670004 4.972816 8.078335 10.163552 1.782182 1.801054 0.000000 6.296710 2.121283 8.055457 6.755181 4.633642 3.405596 4.869548 8.441578 8.982474 7.035848 9.427899 10.375706 2.671027 1.104830 8.470618 10.742811 11.160397 4.965540 5.511764 3.825101 3.581697 4.359889 4.968591 9.279610 10.921342 3.651489 3.139957 2.393821 0.000000 6.431275 2.180124 8.807286 7.418580 4.286323 2.799036 5.036318 8.815428 9.576694 7.430639 9.629326 10.987023 2.793697 1.120632 9.427900 11.011469 11.616974 4.623980 4.925527 2.706092 2.974746 4.879740 5.159321 9.298732 11.654064 3.826313 2.692497 3.083525 1.799040 0.000000 5.811962 2.121932 7.690463 6.344238 4.046944 2.678594 4.327382 8.033936 8.610469 6.598025 9.022073 10.026075 3.398608 1.104785 8.153653 10.360317 10.800946 4.725197 4.669593 3.174105 2.313209 4.183438 4.108803 8.859518 10.595778 4.230091 3.822293 3.644914 1.787514 1.800110 0.000000 4.885307 6.868907 2.072886 2.492324 6.455266 7.079147 4.932636 4.297229 3.405705 3.802398 5.672176 4.277365 7.514148 7.636334 1.099705 6.212491 5.627683 6.948247 6.926339 8.183148 6.931527 4.595072 4.565346 6.462380 4.182342 7.122181 8.590473 7.580415 7.668032 8.716761 7.359485 0.000000 5.488405 8.044539 2.125247 3.218237 7.418502 8.261080 5.912579 4.158721 2.927411 4.208296 5.334123 3.298500 8.441315 8.971495 1.106276 5.524425 4.667511 7.701631 7.883427 9.323888 8.280603 5.538033 5.796484 6.280592 2.942129 7.866551 9.505350 8.477173 8.964136 10.033521 8.839601 1.794805 0.000000 5.486558 8.273342 2.125594 3.215402 7.413890 8.246105 5.913966 4.162212 2.932453 4.208288 5.339650 3.307519 8.931735 9.130089 1.106292 5.532556 4.677121 7.900039 7.672551 9.306474 8.056415 5.824993 5.515830 6.285242 2.952090 8.435887 9.961734 9.119778 9.279084 10.170509 8.805853 1.795126 1.799005 0.000000 5.374300 9.667212 5.263239 5.728123 7.540960 9.064932 6.856627 3.422067 3.901934 4.784684 2.171942 3.457313 9.706500 11.069860 6.425493 1.095269 2.184269 7.344991 7.342181 9.623144 9.396399 7.246162 7.255146 2.522677 4.361291 8.732921 10.293307 10.316628 11.563604 11.731447 11.182319 7.307555 6.578076 6.586784 0.000000 6.373345 10.575930 4.694221 5.712281 8.765403 10.182119 7.712434 3.909233 3.408697 5.308544 3.450258 2.164680 10.736000 11.885109 5.371763 2.183729 1.096149 8.733819 8.723189 10.939113 10.384669 7.908584 7.908073 4.360293 2.508182 9.819398 11.510054 11.174108 12.235464 12.710599 11.888723 6.429972 5.296714 5.307399 2.494906 0.000000 C13H19N3O 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 0 214.15859999999992 AuxInfo=1/0/N:13,14,15,16,17,5,11,12,6,7,8,9,10,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.3,8.3,11.3,12.3,13.3,14.2/rA:36ONNN2CCCC3C3C3C3C3CCCC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2s5;s1s5;;s3s8;s1s4s8;s8;s9;s2;s2;s3;s11;s12s16;s5;s5;s6;s6;s7;s7;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0415216 0.1809325 0.1614673 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= 9870 NPrTT= 49869 LenC2= 8497 LenP2D= 27190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 201 201 201 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -744.953572831555 -745.004177567440 -0.050604735885 -745.152796410655 -0.148618843215 -744.527680504951 0.625115905704 -745.151734307460 -0.624053802509 -745.225660326056 -0.073926018596 -745.227839021957 -0.002178695901 -745.228010594091 -0.000171572134 -745.228040622709 -0.000030028618 -745.228046881661 -0.000006258953 -745.228093808996 -0.000046927334 -745.228093981345 -0.000000172349 -745.228093913316 0.000000068029 -745.228094072875 -0.000000159559 -745.228094087369 -0.000000014494 -745.228094088007 -0.000000000638 -745.228094088036 -0.000000000029 -745.228094088018 0.000000000018 -745.228094088 18 7.415276996811e+02 -4.042705342742e+03 1.401998873823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812883. 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= 21736 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= 9.14D-15 1.00D-09 XBig12= 3.77D+02 1.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.95D+02 3.21D+00. 108 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 9.43D-01 9.08D-02. 108 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 2.48D-04 2.12D-03. 61 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 1.78D-08 1.60D-05. 6 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.48D-12 9.00D-08. 2 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 6.02D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 5.62D-15 Solved reduced A of dimension 501 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.227 -9.690 175.097 8.925 -0.645 102.898 360.176 -18.251 359.910 21.924 -2.808 162.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069.500S Sun Nov 5 11:21:39 2017 -18.78412 -14.05819 -14.01311 -13.98774 -9.96841 -9.93899 -9.93587 -9.93294 -9.91976 -9.90845 -9.90772 -9.90751 -9.90587 -9.90532 -9.90513 -9.89775 -9.89230 -0.97323 -0.93758 -0.83364 -0.77148 -0.76610 -0.70576 -0.68900 -0.67586 -0.63644 -0.63348 -0.61027 -0.56891 -0.55560 -0.54186 -0.51121 -0.50343 -0.47251 -0.45580 -0.43595 -0.42845 -0.41962 -0.41410 -0.40347 -0.39918 -0.39406 -0.38860 -0.38302 -0.36555 -0.35884 -0.35722 -0.34375 -0.33143 -0.32656 -0.32151 -0.31562 -0.30624 -0.30209 -0.29801 -0.29144 -0.28392 -0.27325 -0.23674 -0.22740 -0.21020 -0.16774 -0.15880 -0.05226 -0.01314 0.03357 0.05036 0.07430 0.09169 0.09465 0.09653 0.10161 0.10669 0.11835 0.12095 0.12157 0.12502 0.13362 0.13574 0.14155 0.14966 0.15294 0.15545 0.17114 0.17627 0.17763 0.17992 0.18155 0.19122 0.19489 0.19802 0.21076 0.21580 0.22484 0.22862 0.23259 0.24159 0.24323 0.24848 0.25264 0.25531 0.25848 0.27394 0.28139 0.28383 0.29414 0.29976 0.30840 0.31065 0.32724 0.33339 0.33503 0.34183 0.34479 0.35380 0.35986 0.36908 0.37259 0.37924 0.38843 0.39036 0.40403 0.40782 0.40967 0.41259 0.41291 0.42888 0.44530 0.45359 0.46886 0.47229 0.48839 0.49438 0.50893 0.51045 0.52218 0.53176 0.55001 0.59304 0.60818 0.61218 0.63085 0.63545 0.66515 0.67866 0.68387 0.71022 0.73046 0.75505 0.76295 0.82981 0.84388 0.86201 0.86832 0.87078 0.89141 0.90182 0.92488 0.93790 0.94107 0.96732 0.97721 0.98476 0.99917 1.02580 1.03466 1.05338 1.05405 1.06741 1.07276 1.09643 1.10419 1.12216 1.13099 1.13788 1.14628 1.15210 1.15884 1.18356 1.20038 1.22851 1.25308 1.27168 1.28945 1.30044 1.40696 1.43584 1.46357 1.48422 1.54015 1.80891 22.29062 22.50306 22.51906 22.54043 22.54261 22.57973 22.59578 22.60847 22.61989 22.66565 22.68108 22.71020 22.79104 31.49858 31.52040 31.55494 41.57184 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.265149 -0.095298 -0.189593 -0.103573 -0.451041 -0.353196 -0.236418 0.039536 0.315358 0.106425 -0.344547 -0.344856 -0.624385 -0.606027 -0.631245 -0.249374 -0.201848 0.221761 0.220653 0.192467 0.209394 0.247027 0.210225 0.252814 0.236901 0.235683 0.188457 0.222238 0.221908 0.186202 0.224820 0.261410 0.229289 0.229219 0.223248 0.221514 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 O N N N C C C C C C C C C C C C C -0.265149 -0.095298 -0.189593 -0.103573 -0.008627 0.048665 0.220834 0.039536 0.315358 0.106425 -0.091733 -0.107955 0.021993 0.026903 0.088673 -0.026125 0.019666 0.00000 -2.62586010e-01 4.35086831e-01 2.26523800e-02 2.25227458e+02 -9.68959228e+00 1.75097443e+02 8.92508773e+00 -6.45305737e-01 1.02897862e+02 -20.2810 -4.4538 0.0004 0.0005 0.0006 3.5493 9.0964 19.0644 35.2633 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 -20.1530 18.7885 34.7703 48.3215 66.6820 97.2748 119.3178 129.0530 179.7405 192.6240 228.0653 234.1263 237.1079 253.2543 274.0020 294.5117 335.3769 356.6379 370.7288 418.8007 426.2743 511.0099 527.5816 552.7658 569.0385 613.6585 631.2888 655.4443 744.5284 745.7137 753.3254 753.7476 808.9613 814.3495 847.9250 877.4438 942.6908 943.9211 961.1935 971.7032 977.0967 1006.5971 1035.8594 1053.0246 1065.1239 1077.2618 1092.3461 1107.8102 1119.7862 1131.7050 1139.6993 1141.7715 1154.6749 1175.7174 1218.9480 1233.0295 1251.0107 1272.3925 1280.1398 1281.0550 1316.1869 1351.5972 1363.1604 1373.9601 1377.6968 1410.9446 1418.7597 1426.8101 1435.9703 1442.0364 1460.1882 1461.9594 1470.4435 1474.1836 1476.6598 1477.5027 1480.2102 1485.4847 1490.5903 1491.9624 1514.1265 1584.8612 1628.0822 2831.0139 2844.8061 2861.4236 2972.9253 2995.6053 3002.7897 3009.8544 3018.5207 3027.8799 3047.5450 3051.2393 3076.4919 3079.2321 3084.1518 3127.2849 3128.2562 3143.4702 3156.6587 3169.4155 1.1121 3.9242 3.5723 3.1086 3.9697 3.8158 2.4948 2.5523 4.1887 2.3112 1.5667 5.3869 1.3839 2.0061 2.8191 1.8933 2.9311 7.8998 2.3168 2.0779 2.9662 3.7971 5.5281 4.3621 4.3312 5.5617 5.9446 6.1568 2.8823 2.1800 5.0012 1.6766 6.2220 1.6195 1.3936 1.7120 1.3677 4.8102 2.2567 3.3290 1.3012 2.1029 1.5200 4.6429 1.9500 1.6421 1.4408 2.2797 1.2873 1.4611 1.6369 1.9360 1.2991 1.3046 1.7014 2.3472 1.6899 1.6288 1.4879 2.1115 1.2866 2.4223 1.5621 3.1303 1.6606 2.8990 1.1443 4.2417 1.4745 1.1688 1.0597 1.0623 1.0427 1.0593 1.1114 1.2773 1.2586 1.0645 1.1582 1.5164 5.7597 7.1217 7.7728 1.0699 1.0573 1.0579 1.0367 1.0606 1.0732 1.0741 1.0720 1.0722 1.1019 1.0999 1.1025 1.1042 1.1009 1.0955 1.0865 1.0891 1.0958 1.0998 0.0003 0.0008 0.0025 0.0043 0.0104 0.0213 0.0209 0.0250 0.0797 0.0505 0.0480 0.1740 0.0458 0.0758 0.1247 0.0968 0.1942 0.5920 0.1876 0.2147 0.3176 0.5842 0.9066 0.7853 0.8263 1.2340 1.3958 1.5584 0.9414 0.7142 1.6722 0.5612 2.3990 0.6328 0.5903 0.7766 0.7161 2.5251 1.2284 1.8520 0.7319 1.2554 0.9609 3.0333 1.3034 1.1227 1.0129 1.6484 0.9510 1.1026 1.2527 1.4870 1.0205 1.0625 1.4894 2.1026 1.5583 1.5537 1.4366 2.0416 1.3132 2.6072 1.7102 3.4817 1.8571 3.4003 1.3571 5.0877 1.7913 1.4320 1.3312 1.3378 1.3283 1.3563 1.4278 1.6429 1.6248 1.3840 1.5161 1.9887 7.7799 10.5393 12.1390 5.0523 5.0415 5.1034 5.3985 5.6076 5.7015 5.7330 5.7548 5.7915 6.0298 6.0335 6.1481 6.1686 6.1696 6.3126 6.2643 6.3406 6.4332 6.5094 0.2631 0.0813 1.4384 1.0339 1.1247 1.1842 5.8076 1.6252 0.2021 0.3254 0.1736 0.4972 0.2625 2.1815 3.6767 2.5923 17.9082 1.0695 0.1340 0.7951 4.9527 2.3839 4.7093 3.9084 3.7631 5.2652 8.2808 19.2534 36.1770 10.9019 12.5191 57.8425 3.3081 6.6793 0.0593 3.0087 1.5226 80.0263 6.6058 43.5854 0.0137 13.8373 17.6270 47.8699 20.0191 1.3594 14.8406 18.5337 0.4959 5.8322 17.2964 45.9673 3.7953 29.0827 12.9684 45.1896 8.5254 3.5452 4.3555 4.0280 46.0564 52.2617 25.7859 9.7567 36.0880 69.8730 2.8109 40.4526 48.2787 4.1629 7.0539 10.5764 15.2346 17.5029 2.9724 35.2377 5.6365 11.0766 12.5172 37.2006 192.5986 1.1509 45.3830 68.6824 75.1676 284.8749 78.6491 12.8726 14.6520 42.3227 42.5942 34.9620 32.9093 7.5314 2.2085 94.0137 36.2967 5.1199 1.1008 9.7477 24.8985 22.5677 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 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