Gaussian 09 GINC-KIMIK2030 CBGUSER 000213194 EM64L-G09RevD.01 17-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 218.2134999999999 0 1 AuxInfo=1/0/N:15,16,12,14,6,11,8,7,5,9,10,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,10.3,11.3,12.3,15.2/rA:29SNN2NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s7;s2s9;s2s7;s9;s1s3s4;s10;s12;s14s15;s5;s6;s6;s8;s8;s11;s2;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12560.inp" -scrdir="/scratch/" chk=000213194.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 000213194 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 32 14 14 14 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 31.9720718 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 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 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 8 13 10 11 23 5 13 13 28 29 6 8 17 7 18 19 9 11 20 21 10 12 14 22 15 24 16 25 16 26 27 1.8227 1.8132 1.4028 1.4124 0.9997 1.4808 1.2951 1.3926 1.0168 1.0125 1.5466 1.5525 1.1234 1.4826 1.1145 1.1093 1.4454 1.3876 1.1042 1.1033 1.4361 1.4078 1.4109 1.075 1.3838 1.0885 1.3828 1.0841 1.4208 1.088 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 5 13 13 28 3 3 3 6 6 8 5 5 5 7 7 18 6 6 9 1 1 1 5 5 20 7 7 10 2 2 9 2 2 7 9 9 15 1 1 3 10 10 16 12 12 16 14 14 15 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 11 23 23 13 28 29 29 6 8 17 8 17 17 7 18 19 18 19 19 9 11 11 5 20 21 20 21 21 10 12 12 9 14 14 7 22 22 15 24 24 3 4 4 16 25 25 16 26 26 15 27 27 91.1539 108.3997 126.1094 125.4778 115.0102 115.7415 116.6571 112.7211 108.6139 110.5312 106.9206 112.0896 109.0797 109.4588 111.5239 108.7341 110.1885 109.9194 111.373 104.8631 125.7598 126.7588 107.4814 106.9666 109.6185 109.598 112.0442 111.3977 107.2113 107.0291 133.9093 119.0609 107.6657 130.3502 121.9841 109.4237 121.3644 129.21 118.7835 119.7744 121.4415 115.4116 116.9407 127.5408 117.1125 120.9975 121.8899 121.3947 120.1131 118.4921 121.6632 119.8772 118.4595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 11 11 23 23 10 10 23 23 13 13 13 5 5 28 28 29 29 3 3 3 8 8 8 17 17 17 3 3 3 6 6 6 17 17 17 5 5 18 18 19 19 6 6 11 11 6 6 9 9 7 7 12 12 7 7 10 10 2 2 9 9 9 9 24 24 10 10 25 25 12 12 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 3 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 8 8 8 13 13 10 10 10 10 11 11 11 11 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 20 21 3 4 9 14 9 14 7 22 7 22 6 8 17 1 4 1 3 1 3 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 9 11 9 11 9 11 10 12 10 12 2 22 2 22 2 14 2 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 -6.7627 -128.4534 114.1362 2.003 178.5328 0.0889 179.9916 178.8308 -1.2665 -0.1697 179.383 -178.9215 0.6312 114.0287 -9.329 -128.3907 4.0252 -172.0726 172.7243 -11.2295 36.5172 -147.4367 170.2856 48.9209 -65.4911 -67.2968 171.3385 56.9264 54.0886 -67.2761 178.3119 10.0116 130.1613 -109.7369 -111.3093 8.8403 128.9421 127.5234 -112.3269 7.7748 -71.9468 108.1093 48.7265 -131.2173 164.4991 -15.4447 179.9249 -0.387 -0.1222 179.5658 -179.8682 0.6247 0.1796 -179.3275 0.0197 -179.8929 -179.7232 0.3642 -179.9864 -0.2555 -0.3277 179.4033 179.954 0.0402 -0.1554 179.9309 0.1027 179.9747 -179.6236 0.2484 -0.0806 -179.9787 179.8323 -0.0658 0.1095 -179.991 -179.7645 0.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7173 LenP2D= 23736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.96D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00311 0.00891 0.01383 0.01464 0.01593 0.01680 0.01722 0.01756 0.01767 0.01841 0.01877 0.01976 0.01983 0.02026 0.02075 0.02136 0.02155 0.02197 0.04064 0.04208 0.04395 0.04893 0.04970 0.05531 0.05562 0.07019 0.09552 0.10309 0.10899 0.13005 0.14569 0.15826 0.15995 0.15999 0.16000 0.16000 0.16006 0.16062 0.16839 0.18617 0.20741 0.21984 0.22230 0.22592 0.22894 0.23094 0.24428 0.24665 0.24916 0.25054 0.25329 0.26880 0.28622 0.31365 0.31986 0.32234 0.32692 0.33271 0.33299 0.34848 0.34969 0.35016 0.35191 0.35323 0.35618 0.36707 0.37057 0.41289 0.41445 0.42462 0.43267 0.43818 0.44997 0.45734 0.46498 0.47132 0.47423 0.47814 0.49488 0.64988 RFO step: Lambda=-1.49966762D-07. 1 2 3 0.00177030 0.00000147 0.00000000 0.00000087 0.00000056 0.00000056 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 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 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 3.58240 3.56783 2.64540 2.65455 1.92221 2.80309 2.45966 2.60199 1.92346 1.91875 2.95468 2.95517 2.08888 2.84656 2.09129 2.09154 2.75105 2.63764 2.08023 2.08108 2.72278 2.68554 2.66958 2.05821 2.66115 2.07137 2.66412 2.07108 2.69694 2.07056 2.07081 1.50500 1.90470 2.18969 2.18868 1.97011 2.06682 2.11605 2.09056 1.90944 1.90842 1.89643 1.96129 1.89355 1.89360 1.98500 1.86193 1.88370 1.92994 1.93194 1.86608 2.21058 2.21571 1.85668 1.84305 1.90613 1.88010 1.95068 1.95379 1.92643 1.87783 2.33059 2.07472 1.86841 2.27790 2.13687 1.91715 2.11264 2.25324 2.07669 2.10514 2.10133 2.04514 2.03982 2.19808 2.04889 2.12471 2.10958 2.11372 2.09043 2.07904 2.11548 2.08440 2.08331 -0.39986 -2.50003 1.69054 0.19677 -2.96176 -0.00085 -3.13809 3.12491 -0.01233 0.00046 3.12498 -3.12531 -0.00078 1.72327 -0.43152 -2.49545 0.10336 -3.01956 -3.05593 0.06705 0.23559 -2.92461 3.00197 0.86957 -1.13054 -1.15798 2.99281 0.99270 0.93571 -1.19668 3.08639 0.54598 2.61671 -1.49517 -1.57783 0.49290 2.66421 2.61168 -1.60077 0.57054 -1.24450 1.87181 0.84986 -2.31701 2.91458 -0.25230 3.11990 -0.03174 -0.00063 3.13092 -3.12033 0.04011 0.00012 -3.12263 0.00091 3.13858 -3.13237 0.00530 -3.13521 -0.00212 -0.00456 3.12854 3.13524 -0.00478 -0.00142 -3.14144 0.00019 3.13980 -3.13292 0.00669 -0.00312 3.14146 3.13691 -0.00169 0.00381 -3.14077 -3.13581 0.00279 -0.00001 0.00007 0.00000 -0.00003 0.00001 0.00010 0.00009 0.00002 0.00001 -0.00001 -0.00006 0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 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 0.00021 0.00002 0.00001 -0.00003 0.00000 -0.00014 -0.00002 0.00003 0.00001 -0.00001 0.00003 0.00014 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00008 -0.00011 -0.00001 0.00006 0.00001 0.00004 0.00007 -0.00006 0.00004 -0.00009 0.00002 -0.00003 -0.00004 0.00002 -0.00003 0.00006 0.00003 -0.00002 -0.00001 -0.00009 -0.00007 -0.00002 -0.00002 0.00005 0.00014 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00011 0.00000 0.00012 0.00002 -0.00014 -0.00008 -0.00006 0.00001 0.00023 0.00004 0.00014 -0.00005 0.00006 0.00011 0.00015 -0.00016 -0.00005 -0.00028 -0.00040 0.00013 0.00002 0.00010 0.00008 0.00005 0.00012 0.00009 0.00006 0.00000 -0.00003 -0.00006 -0.00005 -0.00021 0.00000 -0.00005 -0.00021 0.00000 0.00000 -0.00016 0.00005 0.00028 0.00013 0.00027 0.00013 0.00034 0.00020 0.00000 -0.00006 0.00012 0.00006 -0.00009 0.00012 -0.00021 0.00000 0.00001 -0.00004 0.00007 0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00007 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00038 0.00033 -0.00005 -0.00005 0.00005 0.00052 0.00019 -0.00005 -0.00003 -0.00007 -0.00020 0.00006 0.00001 0.00015 -0.00007 -0.00004 0.00003 0.00009 0.00007 -0.00001 -0.00006 0.00006 0.00002 0.00003 0.00001 0.00000 0.00002 0.00003 0.00005 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00005 -0.00018 -0.00023 0.00001 0.00007 -0.00014 -0.00013 0.00002 0.00007 0.00014 0.00004 -0.00011 -0.00016 0.00001 0.00007 -0.00008 0.00028 -0.00016 0.00026 -0.00011 0.00013 0.00006 0.00046 -0.00026 -0.00005 -0.00028 0.00009 -0.00011 0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00013 0.00010 -0.00004 0.00000 0.00005 0.00000 -0.00009 0.00007 -0.00001 0.00000 0.00001 0.00003 0.00005 -0.00008 -0.00002 0.00006 -0.00004 -0.00053 -0.00033 -0.00029 0.00055 -0.00055 -0.00033 -0.00023 -0.00014 -0.00005 0.00040 0.00004 0.00021 -0.00015 -0.00003 0.00005 0.00006 -0.00042 0.00079 0.00014 -0.00107 0.00130 0.00010 0.00212 0.00221 0.00196 0.00190 0.00199 0.00174 0.00209 0.00218 0.00193 0.00044 0.00045 -0.00017 0.00066 0.00067 0.00006 0.00041 0.00042 -0.00019 -0.00144 -0.00180 -0.00166 -0.00203 -0.00132 -0.00168 -0.00020 -0.00005 0.00010 0.00025 0.00000 0.00041 -0.00031 0.00010 0.00014 0.00005 0.00002 -0.00006 -0.00011 -0.00008 0.00005 0.00007 -0.00008 -0.00002 0.00003 0.00009 0.00000 -0.00001 -0.00003 -0.00003 0.00002 0.00006 -0.00004 0.00000 -0.00003 -0.00008 -0.00003 -0.00007 -0.00016 0.00034 -0.00003 -0.00008 0.00005 0.00038 0.00018 -0.00002 -0.00002 -0.00008 -0.00017 0.00021 0.00002 0.00013 -0.00007 -0.00005 0.00004 0.00010 0.00007 -0.00004 -0.00004 0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00005 0.00003 0.00001 0.00002 0.00000 -0.00006 0.00005 0.00000 -0.00004 -0.00010 -0.00034 0.00000 0.00013 -0.00013 -0.00009 0.00009 0.00001 0.00017 -0.00005 -0.00009 -0.00018 -0.00003 0.00010 -0.00011 0.00033 -0.00013 0.00024 -0.00012 0.00004 -0.00001 0.00044 -0.00028 0.00000 -0.00014 0.00009 -0.00011 0.00002 -0.00005 0.00003 0.00002 0.00003 -0.00013 0.00009 -0.00005 0.00004 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00005 -0.00004 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00001 -0.00054 -0.00022 -0.00030 0.00067 -0.00053 -0.00047 -0.00032 -0.00019 -0.00004 0.00063 0.00007 0.00035 -0.00020 0.00003 0.00016 0.00021 -0.00057 0.00075 -0.00015 -0.00146 0.00144 0.00012 0.00222 0.00228 0.00200 0.00202 0.00208 0.00180 0.00209 0.00215 0.00187 0.00038 0.00024 -0.00016 0.00060 0.00046 0.00006 0.00041 0.00027 -0.00014 -0.00116 -0.00167 -0.00139 -0.00190 -0.00098 -0.00149 -0.00020 -0.00012 0.00022 0.00030 -0.00009 0.00053 -0.00051 0.00010 0.00015 0.00001 0.00009 -0.00005 -0.00005 -0.00004 0.00004 0.00005 -0.00015 -0.00007 0.00003 0.00011 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00008 -0.00007 0.00000 -0.00003 -0.00009 -0.00001 -0.00007 3.58223 3.56817 2.64537 2.65447 1.92226 2.80347 2.45984 2.60197 1.92344 1.91867 2.95451 2.95538 2.08890 2.84669 2.09122 2.09149 2.75109 2.63774 2.08030 2.08104 2.72274 2.68558 2.66957 2.05824 2.66119 2.07136 2.66417 2.07111 2.69695 2.07058 2.07081 1.50494 1.90475 2.18968 2.18864 1.97000 2.06648 2.11606 2.09070 1.90931 1.90833 1.89652 1.96130 1.89372 1.89355 1.98491 1.86175 1.88368 1.93004 1.93184 1.86641 2.21045 2.21595 1.85656 1.84309 1.90612 1.88053 1.95039 1.95379 1.92629 1.87793 2.33048 2.07474 1.86836 2.27793 2.13689 1.91718 2.11251 2.25333 2.07664 2.10518 2.10133 2.04514 2.03977 2.19812 2.04889 2.12476 2.10954 2.11375 2.09044 2.07899 2.11545 2.08442 2.08331 -0.40040 -2.50025 1.69024 0.19744 -2.96229 -0.00132 -3.13840 3.12471 -0.01237 0.00109 3.12505 -3.12495 -0.00099 1.72330 -0.43136 -2.49524 0.10279 -3.01881 -3.05608 0.06558 0.23703 -2.92450 3.00419 0.87186 -1.12853 -1.15596 2.99489 0.99450 0.93780 -1.19453 3.08826 0.54636 2.61695 -1.49533 -1.57723 0.49336 2.66426 2.61209 -1.60050 0.57040 -1.24566 1.87014 0.84848 -2.31891 2.91360 -0.25379 3.11970 -0.03185 -0.00041 3.13122 -3.12042 0.04064 -0.00040 -3.12252 0.00106 3.13859 -3.13228 0.00525 -3.13527 -0.00216 -0.00452 3.12859 3.13510 -0.00484 -0.00139 -3.14133 0.00020 3.13979 -3.13293 0.00666 -0.00311 3.14154 3.13685 -0.00169 0.00378 -3.14086 -3.13583 0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.007791 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.249729e-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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 15 16 8 13 10 11 23 5 13 13 28 29 6 8 17 7 18 19 9 11 20 21 10 12 14 22 15 24 16 25 16 26 27 1.8957 1.888 1.3999 1.4047 1.0172 1.4833 1.3016 1.3769 1.0178 1.0154 1.5636 1.5638 1.1054 1.5063 1.1067 1.1068 1.4558 1.3958 1.1008 1.1013 1.4408 1.4211 1.4127 1.0892 1.4082 1.0961 1.4098 1.096 1.4272 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 10 11 5 13 13 28 3 3 3 6 6 8 5 5 5 7 7 18 6 6 9 1 1 1 5 5 20 7 7 10 2 2 9 2 2 7 9 9 15 1 1 3 10 10 16 12 12 16 14 14 15 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 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 13 11 23 23 13 28 29 29 6 8 17 8 17 17 7 18 19 18 19 19 9 11 11 5 20 21 20 21 21 10 12 12 9 14 14 7 22 22 15 24 24 3 4 4 16 25 25 16 26 26 15 27 27 86.2303 109.1312 125.4597 125.4023 112.8788 118.4201 121.241 119.7805 109.4028 109.3447 108.6574 112.3734 108.4925 108.4952 113.7321 106.6809 107.9283 110.5772 110.6923 106.9184 126.657 126.9507 106.3801 105.5989 109.2134 107.7217 111.7655 111.944 110.3765 107.592 133.5331 118.8726 107.0521 130.514 122.4334 109.8446 121.0456 129.1011 118.9854 120.6155 120.3973 117.1781 116.8729 125.9409 117.3928 121.7371 120.87 121.107 119.7729 119.12 121.2078 119.4273 119.3647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 13 13 13 8 8 11 11 23 23 10 10 23 23 13 13 13 5 5 28 28 29 29 3 3 3 8 8 8 17 17 17 3 3 3 6 6 6 17 17 17 5 5 18 18 19 19 6 6 11 11 6 6 9 9 7 7 12 12 7 7 10 10 2 2 9 9 9 9 24 24 10 10 25 25 12 12 26 1 1 1 1 1 2 2 2 2 2 2 2 2 3 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 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 8 8 8 13 13 10 10 10 10 11 11 11 11 5 5 5 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 20 21 3 4 9 14 9 14 7 22 7 22 6 8 17 1 4 1 3 1 3 7 18 19 7 18 19 7 18 19 1 20 21 1 20 21 1 20 21 9 11 9 11 9 11 10 12 10 12 2 22 2 22 2 14 2 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 -22.9102 -143.2411 96.8608 11.2743 -169.6964 -0.0485 -179.7991 179.0441 -0.7065 0.0264 179.0482 -179.0668 -0.045 98.7362 -24.724 -142.9789 5.9223 -173.0082 -175.092 3.8414 13.4985 -167.568 172.0001 49.8228 -64.775 -66.3475 171.4752 56.8774 53.6125 -68.5648 176.8374 31.2824 149.9267 -85.6667 -90.4031 28.2412 152.6478 149.6385 -91.7172 32.6894 -71.3046 107.2467 48.6937 -132.755 166.993 -14.4557 178.757 -1.8184 -0.0363 179.3882 -178.7819 2.298 0.0068 -178.9133 0.0521 179.8274 -179.4715 0.3038 -179.6346 -0.1215 -0.261 179.2521 179.6362 -0.2737 -0.0813 -179.9911 0.011 179.8975 -179.5032 0.3834 -0.1788 179.9926 179.7319 -0.0967 0.2183 -179.953 -179.669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.2134999999999 AuxInfo=1/0/N:15,16,12,14,6,11,8,7,5,9,10,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,10.3,11.3,12.3,15.2/rA:29SNN2NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s7;s2s9;s2s7;s9;s1s3s4;s10;s12;s14s15;s5;s6;s6;s8;s8;s11;s2;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.295289 0.000000 2.642020 5.972227 0.000000 2.741402 8.031276 2.411337 0.000000 2.717345 4.586766 1.480752 3.691397 0.000000 3.743803 3.725882 2.458937 4.551105 1.546551 0.000000 4.660321 2.285551 3.775813 5.933359 2.504507 1.482634 0.000000 1.822656 4.648879 2.493100 3.942086 1.552538 2.570618 3.097159 0.000000 5.708074 2.291941 4.555314 6.896060 3.283124 2.606123 1.445359 4.000620 0.000000 6.610567 1.402800 5.845704 8.114280 4.476584 3.755402 2.316739 4.846566 1.436121 0.000000 5.121050 1.412395 4.843517 6.765213 3.549217 2.566312 1.387588 3.623031 2.284598 2.283306 0.000000 6.280263 3.615325 4.690333 7.101608 3.651262 3.293534 2.625471 4.645388 1.407764 2.451183 3.677209 0.000000 1.813210 6.718676 1.295068 1.392635 2.343359 3.359539 4.655616 2.596711 5.598948 6.782531 5.501038 5.875722 0.000000 7.838423 2.553721 6.982013 9.315393 5.638346 5.041720 3.666735 6.034479 2.489917 1.410921 3.669300 2.867478 7.978476 0.000000 7.522224 4.153430 6.004082 8.409791 4.960033 4.656555 3.813861 5.830509 2.402637 2.771977 4.618676 1.383794 7.182692 2.448094 0.000000 8.212739 3.740096 7.019921 9.418090 5.807381 5.374301 4.215885 6.427819 2.801830 2.383501 4.613245 2.445765 8.123798 1.382782 1.420755 0.000000 3.529274 4.642570 2.103107 4.396623 1.123435 2.188564 2.711506 2.198761 2.962320 4.212242 3.892234 2.966891 3.105890 5.171573 4.169037 5.123734 0.000000 4.512656 4.343240 2.605305 4.707756 2.177436 1.114536 2.136906 3.518186 2.860083 4.143006 3.334649 3.180954 3.697926 5.298961 4.535031 5.426712 2.556629 0.000000 3.566846 4.086455 2.758779 4.355753 2.192405 1.109343 2.151201 2.799136 3.498490 4.442200 2.733670 4.341007 3.314226 5.806221 5.682245 6.295268 3.113801 1.762707 0.000000 2.427515 3.939288 3.314030 4.705791 2.217316 2.587998 2.760093 1.104207 3.834445 4.423625 2.871178 4.775634 3.418464 5.690649 5.924889 6.310270 2.911113 3.681448 2.594712 0.000000 2.426593 4.869727 3.172204 4.601888 2.208510 3.375490 3.608605 1.103298 4.186300 4.920273 4.108020 4.690455 3.298055 5.938448 5.708194 6.255235 2.333823 4.269173 3.800167 1.776937 0.000000 4.979931 2.175077 5.104144 6.726335 3.940507 2.975695 2.228660 3.753426 3.338780 3.299780 1.074989 4.712413 5.546272 4.644501 5.691891 5.661885 4.515659 3.823165 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74102 1.22739 0.97707 1.00872 1.07626 0.82498 1.79316 1.79957 1.80450 0.21154 0.21063 0.20985 0.63584 0.71537 0.77856 0.40397 0.61622 0.74952 1.15911 0.83118 0.82528 0.72230 0.99608 0.99009 1.14020 0.16720 0.14795 0.43583 1.15968 0.83048 0.87395 0.72444 0.90213 1.03896 0.99928 -0.10203 0.27212 0.29092 1.15918 0.83122 0.83249 0.73426 0.95761 1.08324 1.08582 0.16323 0.34563 0.33996 1.17444 0.81400 0.73788 0.57395 0.85440 0.84919 0.86678 0.05576 0.17451 0.06843 1.17424 0.81411 0.72196 0.68560 0.88334 0.92323 0.88293 0.12699 0.22783 0.13699 1.17426 0.81397 0.74623 0.36207 0.90012 0.89734 0.83430 -0.17141 -0.15945 0.17812 1.17429 0.81411 0.71798 0.80593 0.79647 0.93287 0.94173 0.09802 0.23582 0.26086 1.17428 0.81380 0.74874 0.47449 0.89004 0.92665 0.82302 -0.08412 -0.06595 0.19305 1.17433 0.81394 0.75951 0.31075 0.93901 0.81536 0.83849 -0.05244 0.01320 0.17318 1.17435 0.81413 0.75159 0.52614 0.80603 0.96363 0.83346 0.15271 0.16837 0.25907 1.17433 0.81399 0.75055 0.53943 0.92391 0.92697 0.78771 0.13846 0.11574 0.23585 1.17450 0.81425 0.77919 0.42930 0.88457 0.83198 0.82597 0.03502 0.21085 0.23822 1.17430 0.81413 0.74738 0.51334 0.90300 0.93852 0.80870 0.11530 0.10264 0.24021 1.17436 0.81413 0.75160 0.51504 0.90067 0.93504 0.79176 0.00211 0.15257 0.22916 1.17438 0.81416 0.75407 0.51305 0.91871 0.91454 0.78781 0.13589 -0.03635 0.23743 0.51099 0.22715 0.50673 0.25597 0.51111 0.26278 0.50965 0.20352 0.51205 0.20685 0.52075 0.19996 0.50230 0.19869 0.51908 0.23615 0.52025 0.24667 0.51990 0.25528 0.51918 0.25638 0.49398 0.19232 0.49916 0.19371 -0.1813 1.4296 0.7468 1.6231 -86.0108 -87.4622 -106.1149 -14.4952 -2.3615 -0.4837 7.1851 5.7338 -12.9189 -14.4952 -2.3615 -0.4837 -45.3838 -2.0543 -17.0785 -59.1582 -63.3321 10.2773 -36.8368 -12.5967 -9.4867 1.6010 -4627.6642 -807.3142 -406.2658 -372.2403 -83.3257 9.5499 -16.5337 -9.5196 -6.0873 -918.6405 -1081.7601 -233.7057 12.5536 -37.3347 29.2173 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 0 218.2134999999999 AuxInfo=1/0/N:15,16,12,14,6,11,8,7,5,9,10,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,10.3,11.3,12.3,15.2/rA:29SNN2NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s7;s2s9;s2s7;s9;s1s3s4;s10;s12;s14s15;s5;s6;s6;s8;s8;s11;s2;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.089861 0.000000 2.739278 6.040106 0.000000 2.794748 7.934873 2.386187 0.000000 2.762899 4.658186 1.483333 3.654026 0.000000 3.547341 3.754130 2.487152 4.419410 1.563550 0.000000 4.496243 2.291866 3.843076 5.848011 2.570896 1.506334 0.000000 1.895722 4.726374 2.486474 3.917951 1.563811 2.598384 3.168301 0.000000 5.674286 2.284433 4.661286 6.896230 3.371869 2.647039 1.455794 4.079128 0.000000 6.532305 1.399888 5.948341 8.095170 4.569436 3.801660 2.337362 4.933624 1.440835 0.000000 4.855644 1.404727 4.904429 6.640586 3.617755 2.597113 1.395780 3.704083 2.283330 2.285145 0.000000 6.373021 3.620772 4.819562 7.180886 3.743079 3.338888 2.643653 4.723560 1.421127 2.464355 3.689573 0.000000 1.888013 6.645565 1.301595 1.376914 2.322859 3.231755 4.586163 2.586064 5.617652 6.784494 5.395270 5.971080 0.000000 7.822780 2.554366 7.100777 9.338591 5.739174 5.092951 3.690277 6.124752 2.500995 1.412684 3.671872 2.885175 8.021865 0.000000 7.670646 4.177354 6.159886 8.537898 5.076540 4.727170 3.857488 5.932838 2.437675 2.799426 4.650787 1.408221 7.324512 2.471698 0.000000 8.306843 3.766816 7.168363 9.513995 5.926499 5.445906 4.260910 6.534680 2.834284 2.411596 4.643427 2.469108 8.235996 1.409791 1.427157 0.000000 3.689561 4.712999 2.114531 4.430172 1.105388 2.182420 2.763643 2.182683 3.059169 4.314046 3.946348 3.077873 3.167020 5.290762 4.307955 5.263757 0.000000 4.329789 4.383807 2.608315 4.552050 2.159337 1.106662 2.159987 3.518512 2.912397 4.204385 3.370947 3.235670 3.553526 5.369000 4.617344 5.513555 2.528142 0.000000 3.162007 4.099865 2.748878 4.118377 2.176027 1.106796 2.161538 2.789872 3.527919 4.474558 2.750955 4.382703 3.068204 5.843657 5.748584 6.358733 3.081681 1.778366 0.000000 2.485769 3.873504 3.398324 4.823653 2.221251 2.668622 2.750933 1.100813 3.715370 4.293502 2.908616 4.631358 3.510123 5.521070 5.764541 6.138676 2.757365 3.739220 2.777776 0.000000 2.465256 5.340116 2.978397 4.326885 2.223830 3.516381 3.953992 1.101260 4.589528 5.399876 4.512198 5.040959 3.091988 6.436994 6.115647 6.731063 2.397966 4.341329 3.855184 1.807973 0.000000 4.608614 2.176602 5.155064 6.553540 4.007798 3.009910 2.247678 3.839089 3.352926 3.312038 1.089159 4.740723 5.395031 4.655010 5.738629 5.703483 4.566564 3.861195 2.746100 2.969320 4.737795 0.000000 6.751275 1.017187 6.961241 8.755750 5.578373 4.685169 3.267731 5.479493 3.269000 2.155576 2.159504 4.549872 7.478663 2.918081 4.935744 4.281329 5.670303 5.344331 4.904350 4.527194 6.065768 2.557815 0.000000 6.112193 4.477004 4.168537 6.523772 3.360332 3.158969 2.984172 4.588549 2.192647 3.466718 4.256462 1.096120 5.410371 3.981202 2.178679 3.462426 2.624203 2.813632 4.243376 4.747268 4.883517 5.221519 5.456226 0.000000 8.570924 2.901618 8.072368 10.256089 6.673574 5.996690 4.531394 6.907423 3.498994 2.196740 4.223765 3.981129 8.926445 1.095970 3.467586 2.184997 6.278778 6.339747 6.651336 6.191984 7.207407 5.077813 2.878559 5.077125 0.000000 8.352494 5.272043 6.597745 8.971137 5.673995 5.468572 4.791238 6.630121 3.433529 3.894881 5.692764 2.171637 7.826974 3.452404 1.095694 2.181575 4.797591 5.217698 6.530058 6.594315 6.718602 6.775453 6.026777 2.506946 4.357784 0.000000 9.355098 4.698577 8.187438 10.549391 6.967243 6.533690 5.355140 7.553912 3.929902 3.410111 5.681041 3.451959 9.276659 2.169426 2.184354 1.095827 6.245972 6.565677 7.453472 7.158925 7.677498 6.721961 5.074881 4.354300 2.510563 2.497726 0.000000 3.743211 8.424756 2.630907 1.017849 4.066930 4.750641 6.233884 4.632288 7.181587 8.466802 7.155791 7.306834 2.065415 9.662800 8.643638 9.720075 4.715373 4.645389 4.549071 5.564267 5.021333 7.155340 9.294894 6.535650 10.629492 8.978800 10.732633 0.000000 2.889164 8.535640 3.281220 1.015359 4.409248 5.192512 6.563083 4.364283 7.679148 8.805172 7.219469 8.051134 2.092133 10.077031 9.406738 10.326658 5.222886 5.439188 4.773639 5.218956 4.704179 7.013318 9.296286 7.445653 10.952137 9.874899 11.368724 1.758859 0.000000 1.2093994 0.2282352 0.2055535 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7156 LenP2D= 23643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.56D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1026.18234004892 -1026.07945486264 0.102885186275 -1026.34359317375 -0.264138311114 -1026.41063298019 -0.067039806435 -1026.47207563112 -0.061442650926 -1026.47559698217 -0.003521351050 -1026.47627471950 -0.000677737338 -1026.47639292577 -0.000118206269 -1026.47639794714 -0.000005021363 -1026.47647629114 -0.000078344001 -1026.47647588546 0.000000405671 -1026.47647656964 -0.000000684175 -1026.47647664918 -0.000000079536 -1026.47647668845 -0.000000039277 -1026.47647669148 -0.000000003025 -1026.47647669151 -0.000000000029 -1026.47647669154 -0.000000000031 -1026.47647669153 0.000000000006 -1026.47647669 18 1.022832462246e+03 -4.662434194317e+03 1.486046278507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.13169036e-02 5.62449038e-01 2.93826735e-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 16 7 7 7 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 0.030653417 0.024495773 0.013763147 0.012287971 -0.018024238 -0.003500499 -0.001548000 -0.012919716 -0.008375442 -0.006792691 -0.007382692 0.005359259 -0.000231673 -0.018507698 -0.004454128 0.003716492 -0.005664453 -0.011640670 -0.003743391 0.003724281 -0.003572160 -0.018558429 0.005264601 0.012440512 -0.001291189 0.013251109 0.000498715 -0.000437847 0.005199884 0.000627305 -0.013001892 -0.002387643 0.005227514 0.013648123 -0.001087889 -0.004570447 -0.004390888 -0.004482204 -0.006210661 0.008021451 0.016981666 -0.003430204 -0.012670496 -0.007600033 0.004360229 -0.007381944 -0.016855758 0.003086041 0.004428387 0.007934564 -0.006007061 0.001912997 0.000756061 0.005327967 0.001198927 -0.000504202 0.004047850 0.000694160 -0.001830848 -0.001473490 0.001571647 -0.000536647 -0.000768412 0.005153494 0.008162709 -0.002719685 -0.008071065 0.013743720 0.002215199 0.002420292 -0.004722004 -0.000925682 -0.006384288 0.004695742 0.002057407 -0.000984965 -0.005214391 0.000426509 -0.004168720 -0.000760411 0.001473424 -0.003864037 -0.002437302 -0.006990367 0.007814160 0.006708020 0.003727832 0.030653417 0.008450867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1026.48820472846 -1026.48821789727 -0.000013168813 -1026.48821786467 0.000000032594 -1026.48821810682 -0.000000242145 -1026.48821814128 -0.000000034465 -1026.48821815238 -0.000000011096 -1026.48821815271 -0.000000000332 -1026.48821815287 -0.000000000155 -1026.48821815285 0.000000000014 -1026.48821815 9 1.022260522270e+03 -4.646986372742e+03 1.478752947653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74106 1.22733 0.97792 1.00831 1.07795 0.84475 1.79442 1.79588 1.80465 0.21185 0.21159 0.21039 0.64399 0.66207 0.77297 0.51507 0.58427 0.78309 1.15912 0.83117 0.82519 0.72529 0.99273 0.98757 1.14233 0.15460 0.15552 0.43831 1.15972 0.83046 0.87613 0.73209 0.89733 1.05330 0.97977 -0.07589 0.25275 0.29683 1.15904 0.83142 0.81811 0.71482 0.95888 1.05651 1.14319 0.16933 0.29396 0.43085 1.17445 0.81402 0.73701 0.58240 0.85207 0.84545 0.86670 0.06936 0.18199 0.07453 1.17426 0.81412 0.72176 0.68508 0.87555 0.92302 0.88087 0.12092 0.21268 0.13672 1.17430 0.81399 0.74413 0.38805 0.89310 0.89003 0.83067 -0.17620 -0.16036 0.19357 1.17439 0.81410 0.72002 0.80283 0.79215 0.90838 0.92473 0.13824 0.21628 0.22864 1.17430 0.81382 0.74764 0.49548 0.88851 0.92020 0.81682 -0.08669 -0.07401 0.20050 1.17433 0.81395 0.75973 0.31139 0.93741 0.81852 0.83652 -0.06891 0.00861 0.17943 1.17436 0.81415 0.75108 0.53156 0.80777 0.95694 0.83133 0.14971 0.16310 0.26282 1.17437 0.81402 0.74944 0.55994 0.91551 0.92108 0.77860 0.13268 0.11822 0.24215 1.17459 0.81420 0.77440 0.43979 0.87479 0.82097 0.80714 0.02007 0.21922 0.20822 1.17433 0.81416 0.74580 0.53002 0.89911 0.92820 0.80360 0.10263 0.10809 0.24699 1.17440 0.81416 0.75158 0.52514 0.89520 0.92867 0.78410 0.00505 0.14163 0.23954 1.17441 0.81419 0.75376 0.52586 0.91783 0.90302 0.78026 0.13288 -0.03020 0.24490 0.51717 0.22447 0.50968 0.25640 0.51116 0.26632 0.50842 0.21244 0.51212 0.20410 0.51441 0.21271 0.49413 0.20200 0.51575 0.24678 0.51503 0.25898 0.51629 0.26337 0.51619 0.26309 0.48780 0.18587 0.49130 0.18291 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 S N N N 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 0.132424 -0.411830 -0.002488 -0.576121 -0.197974 -0.544974 0.408732 -0.719766 0.103416 0.229011 -0.442812 -0.406010 -0.153389 -0.352942 -0.259469 -0.216917 0.258359 0.233914 0.222520 0.279142 0.283782 0.272878 0.303871 0.237472 0.225995 0.220344 0.220725 0.326323 0.325786 0.00000 1.86347085e-01 7.56067270e-01 -8.22141367e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4736 1.9217 -0.0209 1.9794 -80.8685 -90.1083 -105.1536 -10.8862 -7.0267 0.4487 11.1750 1.9352 -13.1101 -10.8862 -7.0267 0.4487 0.3610 -6.0843 -7.0785 -72.4042 -41.3581 -21.7504 -26.7797 -17.2477 -9.0142 7.9423 -4392.5145 -839.4963 -367.3067 -259.4849 -268.4165 -17.8187 -14.7770 23.1055 -4.1947 -1003.9129 -1062.7310 -230.7181 40.0754 -31.3193 5.7021 0 -1026.4882182 7.448E-9 3.729E-5 8.3083022,1.4387655,-9.7470677,-8.0936602,-5.2241729,0.3335936 C01 [X(C12H13N3S1)] 0.1863471 0.7560673 -0.0082214 @ -0.000031925 0.000076318 0.000005028 0.000023912 -0.000020733 -0.000061971 -0.000002483 -0.000060480 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218.2134999999999 AuxInfo=1/0/N:15,16,12,14,6,11,8,7,5,9,10,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,10.3,11.3,12.3,15.2/rA:29SNN2NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s7;s2s9;s2s7;s9;s1s3s4;s10;s12;s14s15;s5;s6;s6;s8;s8;s11;s2;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000213194 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.2134999999999 0 1 AuxInfo=1/0/N:15,16,12,14,6,11,8,7,5,9,10,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,10.3,11.3,12.3,15.2/rA:29SNN2NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s7;s2s9;s2s7;s9;s1s3s4;s10;s12;s14s15;s5;s6;s6;s8;s8;s11;s2;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29814.inp" -scrdir="/scratch/" chk=000213194-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 000213194 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 32 14 14 14 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 31.9720718 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 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 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 (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| 0.000260 0.000050 0.023195 0.006823 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.371722e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1119.4847089829 194 448 194 61 61 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 29 29 29 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 0 218.2134999999999 AuxInfo=1/0/N:15,16,12,14,6,11,8,7,5,9,10,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,10.3,11.3,12.3,15.2/rA:29SNN2NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s7;s2s9;s2s7;s9;s1s3s4;s10;s12;s14s15;s5;s6;s6;s8;s8;s11;s2;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.089861 0.000000 2.739278 6.040106 0.000000 2.794749 7.934873 2.386187 0.000000 2.762900 4.658186 1.483333 3.654026 0.000000 3.547341 3.754130 2.487152 4.419410 1.563550 0.000000 4.496243 2.291866 3.843076 5.848011 2.570896 1.506334 0.000000 1.895721 4.726374 2.486473 3.917950 1.563811 2.598384 3.168301 0.000000 5.674286 2.284432 4.661286 6.896230 3.371869 2.647039 1.455794 4.079129 0.000000 6.532304 1.399887 5.948340 8.095169 4.569435 3.801659 2.337361 4.933623 1.440835 0.000000 4.855644 1.404727 4.904429 6.640586 3.617754 2.597113 1.395779 3.704083 2.283330 2.285145 0.000000 6.373021 3.620772 4.819562 7.180886 3.743079 3.338888 2.643654 4.723560 1.421128 2.464355 3.689574 0.000000 1.888013 6.645565 1.301595 1.376914 2.322859 3.231755 4.586163 2.586063 5.617652 6.784493 5.395269 5.971079 0.000000 7.822780 2.554365 7.100776 9.338590 5.739174 5.092950 3.690277 6.124752 2.500995 1.412683 3.671872 2.885175 8.021864 0.000000 7.670646 4.177353 6.159885 8.537897 5.076540 4.727169 3.857487 5.932838 2.437675 2.799427 4.650787 1.408220 7.324511 2.471698 0.000000 8.306842 3.766816 7.168363 9.513995 5.926498 5.445906 4.260909 6.534681 2.834284 2.411597 4.643428 2.469107 8.235996 1.409792 1.427157 0.000000 3.689561 4.712999 2.114531 4.430171 1.105388 2.182420 2.763644 2.182683 3.059169 4.314046 3.946348 3.077873 3.167019 5.290762 4.307955 5.263757 0.000000 4.329789 4.383807 2.608315 4.552051 2.159337 1.106662 2.159987 3.518512 2.912396 4.204385 3.370946 3.235670 3.553526 5.368999 4.617343 5.513554 2.528142 0.000000 3.162007 4.099865 2.748878 4.118376 2.176028 1.106797 2.161539 2.789872 3.527920 4.474558 2.750955 4.382704 3.068203 5.843658 5.748584 6.358734 3.081681 1.778366 0.000000 2.485769 3.873504 3.398324 4.823652 2.221252 2.668622 2.750934 1.100813 3.715371 4.293502 2.908616 4.631359 3.510123 5.521070 5.764541 6.138676 2.757365 3.739220 2.777777 0.000000 2.465256 5.340116 2.978397 4.326885 2.223831 3.516381 3.953992 1.101260 4.589528 5.399876 4.512197 5.040960 3.091988 6.436994 6.115647 6.731063 2.397966 4.341329 3.855184 1.807972 0.000000 4.608614 2.176603 5.155063 6.553540 4.007798 3.009910 2.247678 3.839089 3.352926 3.312038 1.089159 4.740724 5.395030 4.655010 5.738629 5.703483 4.566564 3.861195 2.746100 2.969320 4.737795 0.000000 6.751275 1.017188 6.961241 8.755750 5.578373 4.685169 3.267730 5.479493 3.269000 2.155576 2.159504 4.549873 7.478663 2.918081 4.935745 4.281330 5.670304 5.344331 4.904350 4.527194 6.065768 2.557815 0.000000 6.112193 4.477004 4.168536 6.523772 3.360332 3.158969 2.984173 4.588549 2.192648 3.466719 4.256462 1.096120 5.410371 3.981202 2.178679 3.462426 2.624203 2.813632 4.243377 4.747269 4.883517 5.221519 5.456226 0.000000 8.570924 2.901618 8.072368 10.256089 6.673574 5.996690 4.531394 6.907423 3.498994 2.196740 4.223766 3.981130 8.926445 1.095971 3.467587 2.184997 6.278778 6.339746 6.651337 6.191984 7.207408 5.077814 2.878560 5.077125 0.000000 8.352493 5.272042 6.597745 8.971137 5.673994 5.468572 4.791237 6.630120 3.433529 3.894880 5.692764 2.171636 7.826973 3.452403 1.095694 2.181574 4.797590 5.217697 6.530058 6.594314 6.718601 6.775453 6.026777 2.506945 4.357784 0.000000 9.355097 4.698577 8.187438 10.549391 6.967242 6.533690 5.355140 7.553912 3.929902 3.410111 5.681041 3.451959 9.276659 2.169426 2.184354 1.095827 6.245972 6.565676 7.453473 7.158926 7.677498 6.721961 5.074881 4.354300 2.510563 2.497726 0.000000 3.743211 8.424755 2.630907 1.017848 4.066929 4.750641 6.233884 4.632288 7.181587 8.466802 7.155791 7.306834 2.065415 9.662799 8.643638 9.720075 4.715372 4.645389 4.549071 5.564266 5.021332 7.155339 9.294894 6.535650 10.629492 8.978799 10.732632 0.000000 2.889165 8.535641 3.281220 1.015359 4.409248 5.192513 6.563084 4.364283 7.679149 8.805172 7.219469 8.051135 2.092134 10.077031 9.406738 10.326658 5.222886 5.439188 4.773639 5.218956 4.704179 7.013318 9.296286 7.445653 10.952138 9.874899 11.368724 1.758859 0.000000 C12H13N3S 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 0 218.2134999999999 AuxInfo=1/0/N:15,16,12,14,6,11,8,7,5,9,10,13,4,2,3,1/CRV:1.3,2.3,3.3,4.3,6.3,8.3,10.3,11.3,12.3,15.2/rA:29SNN2NCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s6;s1s5;s7;s2s9;s2s7;s9;s1s3s4;s10;s12;s14s15;s5;s6;s6;s8;s8;s11;s2;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2093993 0.2282353 0.2055535 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= 8001 NPrTT= 40277 LenC2= 7156 LenP2D= 23643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.56D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1026.20334845576 -1026.03721303542 0.166135420331 -1026.35066258980 -0.313449554376 -1026.41993576567 -0.069273175870 -1026.48202212113 -0.062086355460 -1026.48721666155 -0.005194540423 -1026.48798182038 -0.000765158823 -1026.48811701870 -0.000135198325 -1026.48812400806 -0.000006989359 -1026.48819378412 -0.000069776062 -1026.48819270389 0.000001080233 -1026.48819416640 -0.000001462515 -1026.48819414560 0.000000020805 -1026.48819419609 -0.000000050492 -1026.48819420136 -0.000000005274 -1026.48819420145 -0.000000000087 -1026.48819420152 -0.000000000068 -1026.48819420148 0.000000000035 -1026.48819420 18 1.022260596631e+03 -4.646986528479e+03 1.478753028663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 4.07D+02 1.11D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.13D+02 2.41D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 7.89D-01 8.51D-02. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 2.85D-04 1.28D-03. 64 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 6.61D-08 2.14D-05. 7 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 6.73D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.30D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 421 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.428 11.502 168.664 -25.136 1.073 94.584 390.676 41.213 390.109 -61.229 1.967 158.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1677.500S 2017-11-17T11:26:14.000+01:00 -88.08070 -14.04093 -14.02110 -13.97409 -9.98758 -9.93493 -9.93422 -9.92914 -9.92196 -9.90329 -9.89891 -9.89794 -9.89771 -9.89725 -9.89338 -9.89334 -7.68170 -5.70443 -5.70069 -5.69103 -0.89409 -0.87929 -0.81444 -0.75864 -0.72646 -0.70028 -0.67391 -0.66372 -0.64643 -0.60568 -0.56173 -0.54838 -0.53270 -0.52248 -0.49963 -0.48435 -0.47454 -0.43350 -0.42398 -0.41683 -0.41026 -0.39983 -0.38119 -0.37834 -0.36856 -0.35794 -0.34947 -0.33612 -0.32908 -0.32625 -0.31522 -0.30619 -0.29248 -0.29123 -0.27902 -0.23968 -0.21123 -0.20893 -0.19775 -0.18748 -0.17387 -0.04206 -0.01763 -0.00844 0.00095 0.02678 0.03284 0.05165 0.07336 0.09796 0.10314 0.10954 0.11962 0.12249 0.12528 0.13135 0.13954 0.14294 0.15548 0.16203 0.16942 0.17617 0.17866 0.18864 0.20316 0.20850 0.21625 0.22848 0.23597 0.24638 0.25591 0.26388 0.27843 0.28331 0.29324 0.29775 0.30523 0.31936 0.33083 0.33439 0.33806 0.34418 0.35374 0.35871 0.36325 0.36745 0.37476 0.38141 0.39103 0.39805 0.40615 0.41068 0.41221 0.42401 0.42654 0.43416 0.44331 0.45657 0.46286 0.46989 0.47897 0.49574 0.51313 0.52263 0.53388 0.53602 0.55414 0.56807 0.57469 0.58545 0.59900 0.60713 0.62109 0.63162 0.63542 0.64836 0.66254 0.68498 0.70335 0.71894 0.74916 0.77458 0.79847 0.81553 0.83123 0.83509 0.87445 0.90815 0.92238 0.92529 0.94087 0.96246 0.97248 0.98338 1.00119 1.02146 1.06360 1.07378 1.09499 1.11161 1.14723 1.15743 1.16794 1.19117 1.21004 1.24334 1.26401 1.29291 1.31362 1.36670 1.42597 1.44001 1.45873 1.48540 5.13233 5.15120 5.21031 7.39799 22.31444 22.43646 22.51487 22.54524 22.57896 22.58784 22.63001 22.65890 22.68306 22.69236 22.75139 22.80015 31.45182 31.49844 31.54370 191.64105 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 S N N N 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 0.132450 -0.411830 -0.002504 -0.576121 -0.197803 -0.545104 0.408768 -0.719849 0.103403 0.229013 -0.442831 -0.405981 -0.153402 -0.352906 -0.259493 -0.216891 0.258321 0.233919 0.222539 0.279141 0.283795 0.272882 0.303869 0.237461 0.225983 0.220351 0.220715 0.326323 0.325786 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 S N N N C C C C C C C C C C C C 0.132450 -0.107961 -0.002504 0.075988 0.060517 -0.088647 0.408768 -0.156913 0.103403 0.229013 -0.169949 -0.168520 -0.153402 -0.126923 -0.039142 0.003824 0.00000 1.52617175e-01 7.62930532e-01 -3.33837183e-02 2.28427803e+02 1.15016191e+01 1.68663710e+02 -2.51358152e+01 1.07316141e+00 9.45844797e+01 -5.3618 -2.9241 -0.0008 0.0006 0.0016 2.6736 27.7902 38.6300 61.7386 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 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 27.5998 38.6021 61.7305 88.8188 129.4268 177.4167 220.5742 243.9782 303.4289 330.1988 349.5099 362.7843 415.6168 424.9594 444.7914 458.9493 503.8146 511.2827 534.6855 539.4589 574.8472 577.4267 583.6956 623.0606 648.8698 714.1110 749.1472 750.7443 756.9399 772.9691 795.9828 831.4858 851.2600 864.9990 868.2606 932.2005 933.6932 971.1348 998.3738 1011.3918 1023.1591 1066.5236 1093.8135 1118.1819 1129.0099 1146.3135 1168.5330 1183.3159 1232.1763 1240.2836 1247.3777 1256.6339 1286.0199 1296.4769 1310.2196 1331.0643 1350.8188 1390.0586 1420.6390 1447.0538 1459.0653 1463.1904 1482.1569 1562.4846 1586.5270 1600.7134 1631.2580 1674.0722 2990.0205 3021.1728 3041.6677 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