Gaussian 09 GINC-KIMIK2022 CBGUSER 000255977 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13719999999995 0 1 AuxInfo=1/0/N:15,12,13,9,10,5,8,7,6,14,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s7;s7;s2s3s4;s9;s10;s1s3s8;s12s13;s5;s5;s2;s8;s9;s10;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2947.inp" -scrdir="/scratch/" chk=000255977.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 000255977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 15 14 6 11 18 11 14 11 25 26 6 7 16 17 8 9 10 14 19 12 20 13 21 15 22 15 23 24 1.2081 1.4145 1.4314 1.0204 1.3143 1.4423 1.4187 1.023 1.013 1.5045 1.5053 1.1171 1.1148 1.3554 1.4017 1.4036 1.4753 1.0877 1.3985 1.0883 1.3965 1.0901 1.3978 1.0895 1.3994 1.09 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 11 11 25 6 6 6 7 7 16 2 2 5 5 5 9 6 6 14 7 7 12 7 7 13 2 2 3 9 9 15 10 10 15 1 1 3 12 12 13 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 18 18 14 25 26 26 7 16 17 16 17 17 5 8 8 9 10 10 14 19 19 12 20 20 13 21 21 3 4 4 15 22 22 15 23 23 3 8 8 13 24 24 117.7583 119.7651 121.276 121.1862 113.3955 116.4224 111.4727 113.6163 109.7015 108.7621 108.9162 111.2891 104.1251 116.2727 119.9443 123.7388 120.2871 119.8398 119.872 122.3443 122.4836 115.1717 119.893 120.4259 119.6781 119.941 120.043 120.016 123.4137 115.0934 121.4319 120.2353 119.7866 119.9779 120.1968 119.8293 119.9738 119.6887 125.0959 115.2107 119.8616 120.1146 120.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 18 18 6 6 18 18 14 14 11 11 25 25 26 26 7 7 16 16 17 17 6 6 16 16 17 17 2 2 5 5 5 5 10 10 5 5 9 9 6 6 19 19 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 6 6 6 6 11 11 11 11 11 11 14 14 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 5 8 5 8 3 4 3 4 2 4 1 8 2 3 2 3 2 8 2 8 2 8 9 10 9 10 9 10 14 19 14 19 12 20 12 20 13 21 13 21 1 3 1 3 15 22 15 22 15 23 15 23 13 24 13 24 12 24 12 24 179.5769 -2.7509 11.9329 -170.3949 4.1984 -172.9948 171.6456 -5.5476 -4.1969 172.8239 -178.1237 2.623 -179.2689 3.4768 -47.9421 134.8036 -44.1359 138.2897 -166.3024 16.1232 80.4069 -97.1675 117.9511 -62.4275 -119.4486 60.1727 -5.2185 174.4028 1.5434 -178.721 179.0333 -1.2311 179.4902 0.1246 -0.131 -179.4966 -179.6233 0.3692 -0.0004 179.9921 179.4493 -1.3436 -0.3043 178.9028 0.2065 -179.6534 179.5769 -0.283 0.0572 179.9789 -179.9353 -0.0136 -0.1499 -179.9907 179.7098 -0.1311 0.0176 179.8587 -179.904 -0.0629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5813 LenP2D= 19799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.76D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00242 0.00744 0.01057 0.01346 0.01483 0.01491 0.01748 0.01802 0.01960 0.02032 0.02076 0.02093 0.02103 0.02108 0.02112 0.02114 0.02120 0.02286 0.03689 0.04786 0.06010 0.06401 0.10313 0.13374 0.15323 0.15624 0.15985 0.15998 0.16000 0.16001 0.16007 0.16033 0.16135 0.21185 0.21995 0.22013 0.22290 0.23358 0.23659 0.24035 0.24686 0.24997 0.25081 0.26226 0.31759 0.32039 0.32116 0.32511 0.34673 0.34802 0.34820 0.34875 0.34942 0.34998 0.35117 0.36669 0.40313 0.41631 0.41695 0.42594 0.43988 0.44293 0.44909 0.45369 0.45479 0.45889 0.46088 0.49604 0.51927 0.62676 0.88284 RFO step: Lambda=-3.01482615D-08. 1 2 3 0.00263094 0.00000308 0.00000000 0.00000197 0.00000076 0.00000076 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 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 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 2.39484 2.65574 2.64948 1.93284 2.50529 2.69932 2.61321 1.92236 1.92033 2.87307 2.89047 2.08779 2.09433 2.59477 2.67910 2.68432 2.80329 2.06510 2.67442 2.07386 2.66720 2.07314 2.67002 2.07051 2.67567 2.07045 2.07022 2.08977 2.06578 2.12172 2.09063 2.02666 2.16041 2.09481 1.99134 1.87476 1.90019 1.92873 1.90457 1.85946 2.02511 2.06815 2.18932 2.10748 2.10348 2.07222 2.12056 2.10838 2.05425 2.10769 2.08618 2.08921 2.10539 2.08339 2.09440 2.16286 2.03531 2.08502 2.09515 2.09200 2.09603 2.09819 2.09111 2.09388 2.11625 2.13263 2.03431 2.08771 2.09808 2.09740 -3.10758 -0.00130 0.14879 -3.02812 0.00944 -3.13056 3.03249 -0.10751 -0.01519 3.12477 -3.12917 0.01251 3.13496 -0.00511 -0.06165 3.08146 -0.78538 2.39430 -2.92959 0.25009 1.34656 -1.75694 2.11879 -1.02600 -2.04986 1.08853 -0.01075 3.12765 -0.00034 -3.13920 3.10231 -0.03656 3.13237 0.00621 -0.00608 -3.13224 -3.13275 0.00834 0.00571 -3.13639 3.13664 -0.00504 -0.00760 3.13391 0.00326 -3.13399 3.12940 -0.00785 -0.00253 3.13640 3.13957 -0.00468 0.00004 -3.13854 3.13727 -0.00130 -0.00039 3.13819 -3.13932 -0.00074 -0.00007 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -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 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00004 0.00000 -0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00006 0.00002 -0.00007 0.00002 0.00004 0.00014 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00017 0.00014 0.00008 0.00000 0.00007 -0.00010 0.00036 0.00005 -0.00008 -0.00015 0.00003 -0.00025 -0.00005 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00002 0.00009 -0.00011 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00005 0.00009 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00005 0.00000 -0.00005 -0.00001 0.00000 0.00001 0.00027 0.00010 0.00046 0.00028 -0.00005 0.00008 -0.00026 -0.00013 -0.00015 -0.00028 0.00032 0.00027 -0.00018 -0.00005 -0.00087 -0.00075 0.00113 0.00132 0.00105 0.00124 0.00136 0.00156 0.00204 0.00169 0.00224 0.00189 0.00187 0.00152 0.00004 -0.00014 -0.00016 -0.00034 -0.00043 -0.00058 -0.00008 -0.00023 0.00038 0.00027 0.00004 -0.00007 -0.00028 -0.00022 -0.00010 -0.00004 0.00006 0.00004 0.00021 0.00019 0.00002 -0.00001 0.00013 0.00010 0.00000 0.00001 0.00003 0.00004 -0.00004 -0.00006 -0.00001 -0.00003 -0.00002 0.00003 -0.00009 0.00000 0.00000 -0.00003 -0.00004 -0.00002 0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00005 0.00000 0.00007 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00003 -0.00008 -0.00011 -0.00001 -0.00021 0.00014 -0.00007 -0.00002 0.00019 -0.00004 0.00002 0.00020 0.00000 0.00057 0.00038 -0.00011 -0.00008 -0.00007 -0.00003 -0.00010 -0.00007 0.00125 0.00111 0.00120 0.00106 0.00124 0.00110 -0.00003 -0.00001 -0.00007 -0.00005 -0.00017 -0.00021 -0.00003 -0.00007 0.00015 0.00013 0.00001 -0.00001 0.00006 0.00000 0.00005 -0.00001 0.00001 -0.00003 0.00005 0.00001 0.00003 0.00002 0.00005 0.00004 0.00003 -0.00004 0.00007 0.00000 -0.00005 0.00002 -0.00003 0.00003 -0.00007 0.00012 -0.00006 0.00000 0.00000 -0.00008 -0.00006 0.00001 0.00003 -0.00005 -0.00004 0.00005 0.00002 -0.00007 0.00001 0.00005 0.00016 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00013 0.00013 0.00009 -0.00005 0.00007 -0.00003 0.00037 0.00002 -0.00008 -0.00017 0.00003 -0.00021 -0.00009 0.00000 0.00008 -0.00001 0.00003 -0.00003 0.00000 0.00012 -0.00012 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00011 -0.00005 -0.00006 -0.00001 0.00000 0.00001 0.00034 0.00013 0.00039 0.00018 -0.00006 -0.00013 -0.00012 -0.00020 -0.00017 -0.00009 0.00029 0.00029 0.00002 -0.00005 -0.00030 -0.00037 0.00102 0.00125 0.00098 0.00121 0.00126 0.00148 0.00329 0.00280 0.00345 0.00295 0.00311 0.00262 0.00001 -0.00016 -0.00022 -0.00039 -0.00059 -0.00079 -0.00011 -0.00030 0.00053 0.00040 0.00005 -0.00008 -0.00021 -0.00022 -0.00005 -0.00006 0.00007 0.00000 0.00027 0.00020 0.00005 0.00001 0.00018 0.00014 0.00003 -0.00003 0.00010 0.00004 -0.00009 -0.00003 -0.00005 0.00001 2.39477 2.65586 2.64942 1.93284 2.50528 2.69924 2.61315 1.92237 1.92035 2.87302 2.89043 2.08784 2.09436 2.59470 2.67910 2.68437 2.80346 2.06511 2.67441 2.07386 2.66724 2.07316 2.67006 2.07051 2.67567 2.07045 2.07023 2.08977 2.06565 2.12185 2.09072 2.02661 2.16048 2.09478 1.99171 1.87478 1.90012 1.92855 1.90460 1.85925 2.02503 2.06816 2.18939 2.10747 2.10351 2.07219 2.12056 2.10850 2.05412 2.10771 2.08617 2.08921 2.10540 2.08341 2.09437 2.16283 2.03534 2.08501 2.09517 2.09199 2.09602 2.09819 2.09109 2.09391 2.11636 2.13258 2.03425 2.08770 2.09808 2.09741 -3.10724 -0.00117 0.14917 -3.02794 0.00939 -3.13069 3.03236 -0.10771 -0.01535 3.12468 -3.12889 0.01280 3.13498 -0.00516 -0.06195 3.08109 -0.78436 2.39555 -2.92861 0.25130 1.34782 -1.75546 2.12208 -1.02320 -2.04641 1.09149 -0.00764 3.13027 -0.00033 -3.13936 3.10209 -0.03694 3.13178 0.00542 -0.00618 -3.13255 -3.13222 0.00874 0.00576 -3.13647 3.13643 -0.00525 -0.00765 3.13385 0.00333 -3.13399 3.12966 -0.00765 -0.00248 3.13641 3.13975 -0.00454 0.00007 -3.13857 3.13737 -0.00126 -0.00048 3.13815 -3.13937 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.007886 0.002631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.440328e-08 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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 12 12 13 13 15 14 6 11 18 11 14 11 25 26 6 7 16 17 8 9 10 14 19 12 20 13 21 15 22 15 23 24 1.2673 1.4054 1.402 1.0228 1.3257 1.4284 1.3828 1.0173 1.0162 1.5204 1.5296 1.1048 1.1083 1.3731 1.4177 1.4205 1.4834 1.0928 1.4152 1.0974 1.4114 1.0971 1.4129 1.0957 1.4159 1.0956 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 11 11 11 11 25 6 6 6 7 7 16 2 2 5 5 5 9 6 6 14 7 7 12 7 7 13 2 2 3 9 9 15 10 10 15 1 1 3 12 12 13 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 11 18 18 14 25 26 26 7 16 17 16 17 17 5 8 8 9 10 10 14 19 19 12 20 20 13 21 21 3 4 4 15 22 22 15 23 23 3 8 8 13 24 24 119.7352 118.3606 121.5655 119.7845 116.1189 123.7825 120.0238 114.0955 107.416 108.8729 110.5078 109.1238 106.5392 116.0305 118.4964 125.4385 120.7497 120.5206 118.7294 121.4992 120.801 117.6996 120.7619 119.5293 119.703 120.6302 119.3696 120.0002 123.9227 116.6145 119.4628 120.0433 119.8625 120.0937 120.2175 119.8117 119.9707 121.2522 122.1906 116.5572 119.6169 120.2109 120.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 18 18 6 6 18 18 14 14 11 11 25 25 26 26 7 7 16 16 17 17 6 6 16 16 17 17 2 2 5 5 5 5 10 10 5 5 9 9 6 6 19 19 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 6 6 6 6 11 11 11 11 11 11 14 14 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 5 8 5 8 3 4 3 4 2 4 1 8 2 3 2 3 2 8 2 8 2 8 9 10 9 10 9 10 14 19 14 19 12 20 12 20 13 21 13 21 1 3 1 3 15 22 15 22 15 23 15 23 13 24 13 24 12 24 12 -178.0511 -0.0743 8.5248 -173.4984 0.5411 -179.3676 173.7487 -6.16 -0.8702 179.0361 -179.2884 0.7166 179.62 -0.293 -3.5321 176.5549 -44.9991 137.1834 -167.8533 14.3292 77.1521 -100.6654 121.3977 -58.7857 -117.4482 62.3684 -0.6158 179.2009 -0.0193 -179.863 177.7492 -2.0945 179.4718 0.3556 -0.3481 -179.4643 -179.4931 0.4777 0.3273 -179.702 179.7165 -0.2885 -0.4352 179.5598 0.1866 -179.5643 179.3013 -0.4496 -0.1452 179.7024 179.8842 -0.2682 0.0022 -179.8251 179.7525 -0.0747 -0.0224 179.8049 -179.8698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:15,12,13,9,10,5,8,7,6,14,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s7;s7;s2s3s4;s9;s10;s1s3s8;s12s13;s5;s5;s2;s8;s9;s10;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.058391 0.000000 2.294672 2.418316 0.000000 4.675017 2.404983 2.384240 0.000000 4.905249 2.479538 4.320457 4.880125 0.000000 3.596283 1.414461 2.819488 3.695340 1.504488 0.000000 5.997131 2.910820 5.079330 5.059971 1.505348 2.518757 0.000000 2.384421 2.398289 2.463620 4.171903 2.523053 1.355412 3.698043 0.000000 7.170980 3.651549 6.023295 5.572410 2.521767 3.585202 1.401733 4.868819 0.000000 6.137653 3.444985 5.297483 5.286089 2.517687 3.115285 1.403581 4.064266 2.427905 0.000000 3.482690 1.431409 1.314286 1.418663 3.793221 2.436305 4.283415 2.759856 5.043598 4.587984 0.000000 8.276097 4.642765 6.997640 6.230476 3.805132 4.761609 2.423729 6.042145 1.398460 2.797778 5.932235 0.000000 7.399191 4.480116 6.382754 5.973623 3.801324 4.417688 2.424240 5.414809 2.798753 1.396520 5.548437 2.420736 0.000000 1.208068 2.851029 1.442272 3.714382 3.888382 2.480605 4.916586 1.475326 6.039535 5.136250 2.402211 7.135300 6.388814 0.000000 8.378147 4.993735 7.156732 6.414218 4.306246 5.101465 2.800925 6.272459 2.424479 2.423735 6.154640 1.397778 1.399399 7.287870 0.000000 4.949880 3.404804 4.864669 5.778980 1.117091 2.155118 2.145757 2.652602 3.235316 2.811211 4.580616 4.423800 4.124136 4.121336 4.781926 0.000000 5.386380 2.910783 4.774077 5.239339 1.114829 2.141322 2.174291 3.086154 2.624663 3.447155 4.212557 4.019755 4.596544 4.391149 4.826321 1.760277 0.000000 5.068635 1.020399 3.326570 2.597840 2.637951 2.115412 2.570239 3.311042 2.999939 3.158561 2.146329 3.839791 3.962195 3.862121 4.254577 3.688894 2.995548 0.000000 2.632544 3.404686 3.428506 5.258086 2.795245 2.145645 4.075262 1.087703 5.291018 4.411396 3.845224 6.492367 5.798572 2.173651 6.708196 2.476111 3.310744 4.241962 0.000000 7.383292 3.876864 6.238310 5.797079 2.736037 3.817075 2.166614 5.084393 1.088261 3.417423 5.263767 2.155704 3.886969 6.257041 3.407574 3.491532 2.370737 3.270161 5.489013 0.000000 5.469587 3.513449 4.916748 5.287801 2.722555 2.983477 2.165709 3.602788 3.416277 1.090073 4.449021 3.887850 2.159068 4.590935 3.411257 2.756855 3.803215 3.516871 3.855952 4.320027 0.000000 9.206122 5.439183 7.834203 6.879923 4.677943 5.654042 3.410230 6.966808 2.157899 3.887283 6.705694 1.089513 3.408544 8.044960 2.159329 5.323435 4.696413 4.567057 7.431207 2.478530 4.977354 0.000000 7.764207 5.189962 6.835001 6.459893 4.673287 5.133222 3.411622 5.978801 3.888750 2.157012 6.091692 3.408713 1.089997 6.837217 2.161144 4.877896 5.559885 4.748521 6.328824 4.976961 2.484005 4.309097 0.000000 9.366958 5.965071 8.083756 7.171848 5.395098 6.157507 3.889785 7.318471 3.411220 3.409715 7.051264 2.160245 2.160734 8.282816 1.088861 5.847876 5.894679 5.178330 7.763458 4.305689 4.309249 2.488488 2.488785 0.000000 4.713775 3.303048 2.517646 1.022987 5.770217 4.478537 6.028098 4.718133 6.589796 6.182000 2.052229 7.236556 6.865405 3.954147 7.364110 6.606582 6.135672 3.607332 5.778904 6.809001 6.079623 7.884479 7.267771 8.089539 0.000000 5.442618 2.657223 3.168821 1.012996 5.035175 4.039740 5.135969 4.714210 5.397423 5.542262 2.077918 6.017744 6.144771 4.432068 6.366068 6.036726 5.218177 2.569546 5.793780 5.488609 5.729914 6.529501 6.734967 7.090945 1.682660 0.000000 1.2413206 0.3275265 0.2959351 -9.98183 -9.97498 -9.93305 -9.93111 -9.92154 -9.92108 -9.92028 -9.91947 -9.91877 -9.90252 -0.95614 -0.92586 -0.85000 -0.80936 -0.80339 -0.74538 -0.70777 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1.04050 1.05572 1.08558 1.11157 1.13118 1.15625 1.23726 1.30399 1.31817 1.32922 1.35168 1.43292 1.47468 1.48578 1.72405 22.28490 22.38626 22.42760 22.51615 22.52884 22.54228 22.62560 22.66060 22.67395 22.72204 22.77703 31.43373 31.49571 31.53880 41.58710 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 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 -18.71655 -14.06174 -14.02764 -13.97915 -10.02467 -9.98183 -9.97498 -9.93305 -9.93111 -9.92154 -9.92108 -9.92028 -9.91947 -9.91877 -9.90252 -0.95614 -0.92586 -0.85000 -0.80936 -0.80339 -0.74538 -0.70777 -0.69736 -0.64976 -0.59652 -0.57720 -0.56733 -0.54708 -0.52787 -0.49377 -0.47446 -0.47006 -0.45582 -0.43714 -0.42200 -0.40456 -0.40245 -0.39402 -0.38280 -0.38093 -0.36465 -0.34195 -0.33779 -0.33343 -0.32137 -0.31579 -0.29235 -0.24797 -0.24129 -0.22352 -0.21627 -0.20689 -0.18466 -0.05858 -0.05641 -0.04871 -0.03705 0.03524 0.06509 0.07564 0.08116 0.08590 0.09275 0.10633 0.11187 0.11952 0.12551 0.13257 0.13992 0.14602 0.15559 0.16000 0.16685 0.18544 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85924 0.97347 0.82753 1.15401 1.12245 1.13629 0.29220 0.30808 0.38314 1.15912 0.83115 0.82130 0.75921 0.98765 1.04607 1.08530 0.17564 0.29164 0.29654 1.15970 0.83039 0.88331 0.71303 1.07290 0.91456 0.96215 0.22739 0.01871 0.24180 1.15924 0.83115 0.83413 0.76256 1.08139 0.96288 1.06471 0.34751 0.18833 0.36532 1.17418 0.81411 0.71801 0.73236 0.86323 0.94682 0.90218 0.07910 0.29433 0.16364 1.17444 0.81401 0.76898 0.27584 0.93225 0.82136 0.79797 -0.09262 -0.05157 0.04029 1.17436 0.81397 0.75384 0.38049 0.85850 0.87891 0.86653 -0.00543 -0.10228 -0.07935 1.17428 0.81407 0.74462 0.56166 0.89282 0.90127 0.86501 0.06804 0.22520 0.24922 1.17436 0.81403 0.75164 0.54275 0.86660 0.87896 0.88518 0.13774 0.19032 0.22247 1.17435 0.81401 0.75192 0.54064 0.87474 0.88639 0.87105 0.15160 0.21437 0.08887 1.17447 0.81439 0.78246 0.22619 0.83996 0.86484 0.80746 0.21285 0.07919 0.12289 1.17439 0.81412 0.75634 0.51020 0.86637 0.88608 0.86762 0.13779 0.16147 0.04652 1.17439 0.81412 0.75697 0.51573 0.85857 0.87807 0.88312 0.06438 0.10572 0.17142 1.17447 0.81406 0.79206 0.26273 0.89579 0.82392 0.80484 0.16503 0.09275 0.16490 1.17439 0.81414 0.75571 0.52717 0.87463 0.86877 0.87688 0.17088 0.05821 0.12449 0.50345 0.25350 0.50586 0.25648 0.48852 0.18332 0.51181 0.23254 0.51979 0.23185 0.51691 0.23040 0.51870 0.24654 0.51801 0.24574 0.51833 0.24373 0.48858 0.17647 0.50204 0.20329 -6.8106 -5.2453 -0.2665 8.6005 -111.7463 -79.5765 -83.1833 -15.4130 -2.7774 0.2881 -20.2443 11.9255 8.3187 -15.4130 -2.7774 0.2881 -152.3598 -22.5186 -23.0799 -13.7796 -83.2803 -54.2320 -7.5160 5.2418 -20.3461 10.9087 -4134.0952 -655.0831 -606.5109 -401.0943 -102.9706 -296.0915 -90.5517 -92.6111 -114.6876 -745.4749 -661.8525 -197.3672 -42.0544 -86.6873 -95.1811 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 0 190.13719999999995 AuxInfo=1/0/N:15,12,13,9,10,5,8,7,6,14,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s7;s7;s2s3s4;s9;s10;s1s3s8;s12s13;s5;s5;s2;s8;s9;s10;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.086112 0.000000 2.350473 2.407893 0.000000 4.689284 2.369624 2.339511 0.000000 4.980577 2.482309 4.355657 4.847996 0.000000 3.647397 1.405356 2.841516 3.664091 1.520362 0.000000 6.089785 2.945655 5.130106 5.078693 1.529570 2.559277 0.000000 2.410325 2.387830 2.477039 4.137132 2.572508 1.373095 3.760607 0.000000 7.301567 3.750949 6.119393 5.636612 2.562608 3.665931 1.417716 4.966627 0.000000 6.220523 3.452021 5.327608 5.315061 2.562067 3.147977 1.420482 4.118675 2.442067 0.000000 3.538727 1.402044 1.325741 1.382849 3.786101 2.428030 4.300980 2.755888 5.110458 4.590660 0.000000 8.423042 4.761473 7.109534 6.341780 3.866732 4.858763 2.462779 6.154295 1.415244 2.824525 6.022502 0.000000 7.500181 4.525610 6.436067 6.054422 3.862237 4.476173 2.460255 5.487804 2.821208 1.411422 5.584071 2.445089 0.000000 1.267293 2.818828 1.428419 3.653101 3.929956 2.492888 4.970203 1.483439 6.129112 5.179665 2.383135 7.239207 6.450146 0.000000 8.513084 5.090361 7.251071 6.534086 4.377301 5.190780 2.847754 6.375319 2.449792 2.451217 6.232246 1.412915 1.415905 7.380648 0.000000 4.988581 3.376184 4.871676 5.730999 1.104809 2.130164 2.178127 2.661806 3.270328 2.890112 4.549938 4.489425 4.216121 4.138012 4.871516 0.000000 5.476422 2.886773 4.794188 5.135737 1.108273 2.151709 2.163001 3.152972 2.623141 3.462572 4.169148 4.036366 4.623026 4.436979 4.855514 1.773694 0.000000 5.104704 1.022815 3.323211 2.585260 2.605750 2.094464 2.583685 3.302780 3.077974 3.166867 2.124436 3.955181 4.021335 3.837873 4.361277 3.644791 2.903099 0.000000 2.668622 3.391418 3.458077 5.229670 2.830447 2.148561 4.119403 1.092801 5.363037 4.457453 3.847928 6.578397 5.858534 2.214024 6.789960 2.475427 3.387971 4.224739 0.000000 7.521991 3.994540 6.350188 5.857255 2.764166 3.902509 2.178982 5.187915 1.097441 3.437894 5.344192 2.178640 3.918599 6.355844 3.441801 3.499406 2.358707 3.352891 5.563086 0.000000 5.519655 3.469131 4.905876 5.280805 2.759129 2.981794 2.179422 3.625456 3.436017 1.097061 4.411695 3.921584 2.178091 4.603532 3.444862 2.842368 3.824378 3.484718 3.883931 4.344175 0.000000 9.366343 5.579589 7.964451 7.012221 4.740323 5.761470 3.451983 7.089028 2.178895 3.920174 6.816249 1.095666 3.440058 8.161070 2.179285 5.384207 4.713499 4.702683 7.523997 2.504598 5.017234 0.000000 7.850706 5.219898 6.872369 6.545124 4.735800 5.182982 3.450096 6.040252 3.916832 2.174882 6.117449 3.438723 1.095633 6.886463 2.180627 4.978409 5.591977 4.801838 6.381658 5.014217 2.504655 4.347067 0.000000 9.508818 6.073059 8.186966 7.318209 5.472796 6.254437 3.943260 7.427339 3.443860 3.443873 7.142490 2.180414 2.182690 8.382189 1.095514 5.945278 5.930273 5.302063 7.850314 4.347663 4.349607 2.513546 2.513838 0.000000 4.753920 3.277329 2.494430 1.017267 5.754372 4.466296 6.050307 4.706031 6.650111 6.209924 2.045896 7.335054 6.935068 3.918962 7.468259 6.576769 6.052882 3.593424 5.778178 6.868637 6.076694 8.001922 7.340485 8.216766 0.000000 5.609654 2.609008 3.279016 1.016193 4.945503 4.009423 4.939544 4.748869 5.258986 5.230955 2.123127 5.825114 5.797160 4.500402 6.077491 5.931887 5.148700 2.412311 5.830502 5.456403 5.394079 6.387118 6.341359 6.791279 1.761240 0.000000 1.2460893 0.3180550 0.2892755 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5800 LenP2D= 19727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.04D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -664.065734758506 -663.429874523657 0.635860234849 -664.079557030271 -0.649682506614 -664.364313836374 -0.284756806103 -664.369913059712 -0.005599223337 -664.388671375175 -0.018758315463 -664.389425599723 -0.000754224548 -664.389576857930 -0.000151258207 -664.389651097594 -0.000074239664 -664.389699972737 -0.000048875143 -664.389710672474 -0.000010699737 -664.389575375345 0.000135297129 -664.389575288714 0.000000086631 -664.389576098606 -0.000000809893 -664.389576298005 -0.000000199398 -664.389576320040 -0.000000022035 -664.389576321394 -0.000000001354 -664.389576321596 -0.000000000202 -664.389576321644 -0.000000000048 -664.389576321642 0.000000000003 -664.389576322 20 6.616541789829e+02 -3.365589144084e+03 1.130545496214e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67948730e+00 -2.06364451e+00 -1.04854366e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.057692444 0.056295128 0.015139223 0.018583131 0.009731759 -0.002866653 0.000309478 -0.004594293 -0.007669993 0.006798546 0.008204692 0.012821756 -0.001866416 0.006322697 0.018197724 -0.007260587 -0.015224948 -0.004088527 0.004527985 -0.001402647 0.007776344 0.015503417 0.011669761 0.000642727 -0.000402376 -0.003479333 0.002216866 0.002260918 0.005137756 -0.002704096 -0.014111896 -0.005686431 -0.000594274 -0.007642801 -0.009743090 0.001095614 -0.001308584 0.007451254 -0.008754273 -0.050781670 -0.055218237 -0.015540197 -0.008495550 -0.002544599 -0.006538629 0.005695082 -0.004575918 -0.004298859 -0.001549492 -0.000492650 -0.004826639 -0.001835132 0.000094060 -0.001591960 -0.004866884 0.002056212 0.002713639 0.001824046 -0.002599145 0.004857213 0.003080134 0.003206582 -0.000096355 -0.002706825 -0.003395378 0.000432323 -0.000846269 0.002280330 -0.003015420 -0.003489886 -0.000961451 -0.002759927 0.000644138 0.006406514 -0.000987206 -0.009754950 -0.008938625 0.000439579 0.057692444 0.014187660 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -664.401744780588 -664.401774961066 -0.000030180478 -664.401774884126 0.000000076941 -664.401775037875 -0.000000153749 -664.401775101687 -0.000000063812 -664.401775110945 -0.000000009258 -664.401775111184 -0.000000000239 -664.401775111210 -0.000000000026 -664.401775111193 0.000000000017 -664.401775111 9 6.611727014970e+02 -3.351923014954e+03 1.123990511815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -18.706017 -14.064955 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2.894422 3.912188 3.733901 3.110855 5.193620 57.408435 57.401290 57.402381 57.403121 57.405778 57.406249 57.399757 57.392497 57.392955 57.391241 57.381974 80.072645 80.073869 80.071974 105.843430 6.611727014970D+02 PT2057.699S 2018-02-12T19:31:20.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.188830 -0.453622 -0.023937 -0.597226 -0.687952 0.519055 0.460467 -0.496185 -0.464057 -0.367929 0.075300 -0.220899 -0.222470 0.009445 -0.245267 0.243047 0.237653 0.328157 0.255650 0.248357 0.252688 0.234752 0.236246 0.237940 0.334948 0.294671 0.00000 -9.97793 -9.97562 -9.94026 -9.93513 -9.92818 -9.92768 -9.92659 -9.92622 -9.92483 -9.90480 -0.94367 -0.90691 -0.85470 -0.80715 -0.79902 -0.74283 -0.70452 -0.69481 -0.64948 -0.60478 -0.58066 -0.56675 -0.54877 -0.53705 -0.49452 -0.47853 -0.47461 -0.45708 -0.43642 -0.42338 -0.41017 -0.40077 -0.39336 -0.38495 -0.37953 -0.36937 -0.33961 -0.32660 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13253 0.85917 0.97518 0.85721 1.14114 1.09589 1.13213 0.32416 0.32589 0.40268 1.15907 0.83118 0.82155 0.74141 0.99551 1.05405 1.08934 0.16797 0.28069 0.30505 1.15969 0.83041 0.88156 0.71512 1.06680 0.91333 0.97220 0.22307 0.02180 0.24740 1.15904 0.83139 0.81779 0.72951 1.02746 1.02753 1.10507 0.26123 0.27144 0.39884 1.17420 0.81411 0.71896 0.72869 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0.48316 0.16166 0.49323 0.19520 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.245974 -0.445819 -0.031403 -0.629299 -0.673069 0.506511 0.440438 -0.477462 -0.447781 -0.360291 0.120528 -0.219233 -0.221573 0.015885 -0.242129 0.248322 0.235892 0.318932 0.252039 0.239846 0.247943 0.232265 0.233712 0.234972 0.355174 0.311573 0.00000 -3.09611073e+00 -2.30470326e+00 -5.37301728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8695 -5.8580 -1.3657 9.9051 -116.9521 -81.9930 -80.5561 -15.6854 -4.2432 2.0898 -23.7851 11.1741 12.6110 -15.6854 -4.2432 2.0898 -179.6926 -20.5079 -32.6919 -25.8663 -88.0407 -57.9761 -7.1047 -2.3779 -25.7601 12.0737 -4309.9958 -699.6238 -591.0540 -436.7769 -120.2179 -303.7611 -81.7502 -111.4294 -97.4530 -805.7160 -680.7549 -183.4758 -48.0092 -97.0234 -112.4604 0 -664.4017751 8.365E-9 2.537E-5 -17.6836068,8.3076567,9.3759501,-11.6617422,-3.154685,1.5537149 C01 [X(C11H11N3O1)] -3.0961107 -2.3047033 -0.5373017 @ -0.000060959 -0.000030926 -0.000004386 0.000037691 -0.000041611 -0.000038906 -0.000039552 -0.000006806 0.000016661 0.000000013 0.000009655 0.000010493 0.000008745 -0.000017676 -0.000033720 0.000010538 0.000063933 0.000049320 0.000005554 -0.000010011 0.000016617 -0.000079340 -0.000029236 0.000015661 -0.000009854 0.000000731 0.000006200 0.000009394 0.000001393 -0.000003935 -0.000003002 0.000028905 -0.000006092 -0.000001340 -0.000007774 0.000005476 -0.000006415 0.000004246 -0.000005604 0.000134791 0.000035091 -0.000022369 -0.000005765 0.000001776 -0.000006156 -0.000008408 -0.000006850 0.000013713 0.000006132 -0.000006119 0.000002623 -0.000010941 0.000010916 0.000000190 0.000010495 0.000008411 0.000003775 0.000006862 -0.000009099 -0.000001783 0.000000165 0.000003199 0.000002898 -0.000000494 -0.000005949 -0.000002430 -0.000001353 0.000003814 0.000001338 -0.000003225 -0.000001649 -0.000000904 0.000007980 0.000010036 -0.000007690 -0.000007710 -0.000008399 -0.000010989 190.13719999999995 AuxInfo=1/0/N:15,12,13,9,10,5,8,7,6,14,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s7;s7;s2s3s4;s9;s10;s1s3s8;s12s13;s5;s5;s2;s8;s9;s10;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000255977 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:15,12,13,9,10,5,8,7,6,14,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s7;s7;s2s3s4;s9;s10;s1s3s8;s12s13;s5;s5;s2;s8;s9;s10;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3658.inp" -scrdir="/scratch/" chk=000255977-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 000255977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000215 0.000056 0.088637 0.033818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.959696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 902.3579939406 172 404 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 AuxInfo=1/0/N:15,12,13,9,10,5,8,7,6,14,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s7;s7;s2s3s4;s9;s10;s1s3s8;s12s13;s5;s5;s2;s8;s9;s10;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.086112 0.000000 2.350473 2.407894 0.000000 4.689284 2.369625 2.339511 0.000000 4.980576 2.482309 4.355657 4.847996 0.000000 3.647397 1.405356 2.841516 3.664092 1.520362 0.000000 6.089785 2.945655 5.130107 5.078694 1.529570 2.559277 0.000000 2.410325 2.387830 2.477039 4.137132 2.572508 1.373095 3.760607 0.000000 7.301567 3.750948 6.119393 5.636612 2.562608 3.665931 1.417716 4.966627 0.000000 6.220523 3.452021 5.327608 5.315061 2.562068 3.147978 1.420483 4.118675 2.442068 0.000000 3.538727 1.402044 1.325742 1.382850 3.786101 2.428030 4.300980 2.755888 5.110458 4.590660 0.000000 8.423041 4.761472 7.109534 6.341780 3.866732 4.858762 2.462778 6.154294 1.415244 2.824525 6.022502 0.000000 7.500182 4.525610 6.436067 6.054423 3.862238 4.476174 2.460255 5.487805 2.821209 1.411422 5.584072 2.445089 0.000000 1.267293 2.818828 1.428420 3.653102 3.929955 2.492887 4.970204 1.483438 6.129112 5.179665 2.383136 7.239207 6.450147 0.000000 8.513084 5.090361 7.251072 6.534086 4.377301 5.190780 2.847753 6.375319 2.449792 2.451217 6.232246 1.412915 1.415905 7.380648 0.000000 4.988581 3.376184 4.871676 5.731000 1.104809 2.130164 2.178127 2.661806 3.270328 2.890112 4.549938 4.489425 4.216121 4.138011 4.871516 0.000000 5.476422 2.886773 4.794187 5.135737 1.108273 2.151708 2.163000 3.152972 2.623140 3.462572 4.169147 4.036366 4.623026 4.436979 4.855513 1.773695 0.000000 5.104704 1.022815 3.323212 2.585260 2.605750 2.094464 2.583686 3.302780 3.077974 3.166867 2.124436 3.955181 4.021335 3.837874 4.361278 3.644791 2.903099 0.000000 2.668621 3.391418 3.458077 5.229671 2.830447 2.148561 4.119404 1.092802 5.363038 4.457454 3.847928 6.578397 5.858535 2.214023 6.789961 2.475428 3.387971 4.224740 0.000000 7.521991 3.994540 6.350189 5.857255 2.764167 3.902509 2.178982 5.187916 1.097441 3.437895 5.344191 2.178640 3.918599 6.355844 3.441801 3.499406 2.358707 3.352891 5.563087 0.000000 5.519655 3.469131 4.905876 5.280806 2.759129 2.981795 2.179423 3.625456 3.436018 1.097061 4.411695 3.921584 2.178091 4.603531 3.444862 2.842368 3.824378 3.484718 3.883932 4.344175 0.000000 9.366344 5.579589 7.964451 7.012221 4.740324 5.761471 3.451983 7.089029 2.178896 3.920175 6.816249 1.095667 3.440059 8.161070 2.179285 5.384208 4.713499 4.702684 7.523998 2.504598 5.017235 0.000000 7.850706 5.219898 6.872369 6.545124 4.735801 5.182983 3.450096 6.040253 3.916833 2.174883 6.117450 3.438723 1.095633 6.886463 2.180628 4.978410 5.591977 4.801839 6.381659 5.014218 2.504655 4.347067 0.000000 9.508818 6.073059 8.186966 7.318209 5.472797 6.254437 3.943260 7.427339 3.443860 3.443873 7.142490 2.180414 2.182691 8.382189 1.095514 5.945278 5.930273 5.302064 7.850314 4.347663 4.349607 2.513546 2.513838 0.000000 4.753919 3.277328 2.494429 1.017267 5.754371 4.466296 6.050307 4.706030 6.650111 6.209923 2.045895 7.335054 6.935068 3.918962 7.468259 6.576769 6.052881 3.593424 5.778178 6.868637 6.076694 8.001923 7.340484 8.216766 0.000000 5.609654 2.609008 3.279017 1.016193 4.945504 4.009423 4.939545 4.748870 5.258987 5.230955 2.123127 5.825115 5.797160 4.500403 6.077491 5.931888 5.148700 2.412311 5.830503 5.456403 5.394080 6.387118 6.341359 6.791280 1.761239 0.000000 C11H11N3O 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 0 190.13719999999995 AuxInfo=1/0/N:15,12,13,9,10,5,8,7,6,14,11,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2,15.1/rA:26O1NN2NCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s2s5;s5;s6;s7;s7;s2s3s4;s9;s10;s1s3s8;s12s13;s5;s5;s2;s8;s9;s10;s12;s13;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2460890 0.3180550 0.2892755 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= 6328 NPrTT= 32733 LenC2= 5800 LenP2D= 19727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.04D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -664.080265001947 -663.189241832883 0.891023169063 -664.051774835626 -0.862533002743 -664.387443919982 -0.335669084356 -664.391837084890 -0.004393164908 -664.400187124822 -0.008350039932 -664.400795475505 -0.000608350683 -664.401561053021 -0.000765577516 -664.401756764597 -0.000195711576 -664.401780230681 -0.000023466084 -664.401785672451 -0.000005441771 -664.401832229800 -0.000046557349 -664.401832315815 -0.000000086014 -664.401832387321 -0.000000071506 -664.401832478592 -0.000000091271 -664.401832514722 -0.000000036130 -664.401832515814 -0.000000001092 -664.401832515885 -0.000000000070 -664.401832515900 -0.000000000015 -664.401832515898 0.000000000002 -664.401832516 20 6.611724409030e+02 -3.351922712941e+03 1.123990445582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 3.75D+02 8.95D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.54D+02 2.76D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 8.36D-01 9.15D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 5.70D-04 2.58D-03. 57 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 1.16D-07 3.15D-05. 11 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 1.21D-11 3.68D-07. 1 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.86D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.440 -30.098 126.422 10.512 -3.057 108.220 342.813 -106.936 246.941 42.663 -21.241 217.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1269S 2018-02-12T19:36:52.000+01:00 -18.70602 -14.06495 -14.03374 -13.97765 -10.02852 -9.97793 -9.97562 -9.94026 -9.93513 -9.92819 -9.92769 -9.92659 -9.92622 -9.92483 -9.90480 -0.94367 -0.90692 -0.85470 -0.80716 -0.79904 -0.74283 -0.70452 -0.69481 -0.64948 -0.60478 -0.58066 -0.56675 -0.54877 -0.53705 -0.49454 -0.47854 -0.47462 -0.45709 -0.43642 -0.42338 -0.41017 -0.40077 -0.39335 -0.38494 -0.37953 -0.36937 -0.33961 -0.32660 -0.32219 -0.32149 -0.31712 -0.29780 -0.24803 -0.24267 -0.21726 -0.21352 -0.19796 -0.17317 -0.06243 -0.06131 -0.05119 -0.03047 0.02320 0.06362 0.06956 0.07772 0.08405 0.08799 0.09725 0.10918 0.11440 0.12343 0.13464 0.13725 0.14312 0.15558 0.15882 0.16158 0.18286 0.20129 0.21317 0.21991 0.22732 0.24087 0.24975 0.25234 0.25390 0.26930 0.27286 0.28000 0.30417 0.31073 0.31966 0.32104 0.32690 0.33978 0.34479 0.34821 0.35189 0.35827 0.37108 0.38160 0.38283 0.38955 0.39131 0.40535 0.41251 0.41693 0.42468 0.43794 0.43969 0.46028 0.46437 0.47596 0.49043 0.50475 0.52657 0.54801 0.55459 0.56030 0.58301 0.59894 0.60424 0.62728 0.63571 0.67000 0.68039 0.69230 0.70834 0.72182 0.73964 0.79170 0.80022 0.81711 0.82260 0.83881 0.84426 0.89009 0.90009 0.90570 0.91144 0.91833 0.93487 0.96049 0.99162 1.01022 1.03055 1.03309 1.08489 1.10111 1.11484 1.14441 1.15467 1.22986 1.29554 1.30586 1.32376 1.34526 1.42551 1.46336 1.47243 1.73374 22.27978 22.38360 22.42888 22.50884 22.52246 22.53481 22.61756 22.64989 22.66155 22.71088 22.75480 31.42869 31.49010 31.54095 41.59551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N N C C C C C C C C C C C H H H H H H H H H H H -0.245968 -0.445766 -0.031425 -0.629304 -0.672999 0.506448 0.440336 -0.477481 -0.447696 -0.360302 0.120588 -0.219262 -0.221557 0.015842 -0.242118 0.248312 0.235893 0.318936 0.252041 0.239857 0.247919 0.232277 0.233713 0.234972 0.355176 0.311571 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 O N N N C C C C C C C C C C C -0.245968 -0.126830 -0.031425 0.037443 -0.188795 0.506448 0.440336 -0.225441 -0.207840 -0.112384 0.120588 0.013015 0.012156 0.015842 -0.007145 0.00000 -3.43557871e+00 1.61010773e+00 -8.88508877e-01 1.82440297e+02 -3.00981877e+01 1.26421794e+02 1.05123685e+01 -3.05719054e+00 1.08219963e+02 -9.8406 -2.6553 -0.0003 0.0006 0.0008 5.7566 12.5829 26.8827 55.5651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.8526 26.8654 55.5580 127.1845 167.2539 190.0627 204.1384 243.3050 252.1816 317.9549 345.2035 402.8968 454.3841 502.1163 521.2306 525.9672 530.2309 551.0202 592.2867 604.6911 618.9307 666.0818 686.7916 709.5284 739.7852 759.8078 810.5893 859.9523 865.4891 870.0804 915.8624 933.2987 969.9114 981.9525 990.1613 1001.3292 1011.9186 1026.1270 1080.5968 1093.9798 1148.3784 1173.8013 1181.1038 1189.2265 1209.1154 1229.3998 1294.2044 1323.1520 1334.3652 1381.2443 1396.3074 1431.7607 1440.0420 1457.6036 1483.3323 1565.0203 1591.5763 1593.7774 1612.3232 1638.0526 1655.8677 2985.7292 3051.6802 3117.1976 3123.0963 3136.8728 3148.8684 3166.5696 3180.7360 3516.8411 3552.5981 3705.4468 3.9366 5.4637 5.4755 4.1214 5.3380 4.6469 5.6684 1.1943 5.1690 2.3540 3.2500 2.8198 3.9173 5.0605 1.1353 5.7604 4.6568 5.2256 1.2039 5.5715 6.3280 4.6316 5.4436 1.7524 4.7066 2.0839 3.4306 1.2486 2.3149 2.0585 1.6812 1.7935 2.5986 1.4070 5.9125 1.3515 3.7417 2.2374 1.6775 2.3593 2.1915 1.0647 1.1542 1.1144 2.4284 2.2586 1.7157 1.5024 1.3260 7.4799 3.5451 4.9771 2.0342 1.1808 2.2192 5.4862 3.8471 1.7882 6.0704 2.7558 6.7299 1.0639 1.0969 1.0880 1.0874 1.0906 1.0957 1.1014 1.0934 1.0777 1.0454 1.1052 0.0003 0.0023 0.0100 0.0393 0.0880 0.0989 0.1392 0.0417 0.1937 0.1402 0.2282 0.2697 0.4765 0.7517 0.1817 0.9389 0.7714 0.9348 0.2488 1.2003 1.4282 1.2107 1.5128 0.5198 1.5176 0.7088 1.3281 0.5440 1.0217 0.9182 0.8309 0.9204 1.4403 0.7993 3.4153 0.7984 2.2574 1.3880 1.1541 1.6636 1.7028 0.8643 0.9486 0.9286 2.0917 2.0113 1.6931 1.5497 1.3911 8.4078 4.0723 6.0113 2.4854 1.4781 2.8769 7.9170 5.7417 2.6762 9.2977 4.3567 10.8720 5.5877 6.0187 6.2291 6.2493 6.3230 6.4011 6.5071 6.5177 7.8530 7.7733 8.9409 1.1975 8.6744 0.8223 2.0259 1.4177 7.2656 5.8101 68.9181 4.6176 1.2724 1.0965 0.3431 7.3429 3.7722 257.7536 7.7626 6.5966 3.1907 55.2695 8.5054 0.4106 14.4315 5.6328 62.0263 6.9762 32.6869 10.0444 0.6617 15.6766 20.4454 2.5281 5.9431 12.0358 0.2094 0.8772 0.1028 4.3420 7.8979 13.5057 15.4911 9.7753 0.4403 2.8028 0.8357 1.0739 43.4033 31.1467 37.3166 2.0470 0.4048 10.6923 255.0750 7.4682 18.8296 15.6084 501.9370 1.3756 16.9063 15.7961 296.1344 387.2037 16.4654 6.4902 7.7850 3.3735 6.5765 31.1803 21.0149 3.2038 57.4922 79.9191 41.2629 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.07 0.00 0.04 0.04 0.01 0.03 -0.03 0.04 0.08 0.00 0.08 0.00 0.09 -0.07 0.00 0.04 -0.03 -0.01 0.05 -0.04 -0.02 0.01 -0.03 -0.14 -0.16 -0.03 0.11 0.21 -0.02 0.05 0.00 0.04 -0.16 -0.22 0.00 0.09 0.15 0.00 -0.01 -0.03 0.00 -0.04 -0.07 0.01 -0.01 0.07 -0.13 0.00 0.14 -0.06 0.05 0.07 0.01 -0.04 0.01 -0.06 -0.22 -0.27 -0.03 0.21 0.37 -0.03 -0.26 -0.39 0.01 0.18 0.26 0.01 -0.06 -0.12 0.03 0.08 -0.02 0.11 0.10 0.03 0.08 -0.14 -0.04 0.27 0.05 0.06 -0.14 0.00 -0.01 0.03 0.12 0.03 -0.18 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