Gaussian 09 GINC-KIMIK2031 CBGUSER 000271172 EM64L-G09RevD.01 16-Mar-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 242.12079999999986 0 1 AuxInfo=1/0/N:18,17,16,15,13,14,10,12,8,9,11,7,4,5,6,3,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1,14.1,15.1/rA:29OOOO1O1O1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s1;s1s8;s8;s2s4s9;s3s10;s10;s7s13;s12;s14s15;s2;s3;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3678.inp" -scrdir="/scratch/" chk=000271172.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 000271172 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 12 13 13 14 15 15 16 17 17 17 18 18 18 8 9 11 17 12 18 11 7 7 14 9 10 19 11 20 12 13 15 14 21 16 16 22 23 24 25 26 27 28 29 1.4668 1.4537 1.383 1.4547 1.359 1.449 1.2004 1.2214 1.2202 1.4694 1.5141 1.4807 1.0996 1.507 1.0999 1.411 1.4041 1.4232 1.3981 1.1032 1.4148 1.3789 1.0918 1.0975 1.0943 1.0956 1.095 1.1 1.0955 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 6 1 1 9 9 10 1 1 8 8 11 8 8 12 2 2 4 3 3 10 10 10 14 7 7 13 12 12 16 14 14 15 2 2 2 24 24 25 3 3 3 27 27 28 2 3 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 6 14 14 10 19 10 19 19 11 20 11 20 20 12 13 13 4 9 9 10 15 15 14 21 21 13 16 16 16 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.5928 121.8319 124.7507 117.5072 117.7421 116.2443 112.2455 120.0633 119.3734 116.4875 115.4308 114.2541 121.0008 121.5058 113.3913 124.0723 117.705 118.2211 122.5751 108.0259 129.3249 129.2171 109.8242 120.9569 120.6351 119.4081 119.9566 119.8823 119.2899 120.8278 120.0082 118.4352 121.5566 119.3503 119.3276 121.3221 102.8778 110.1197 108.7964 112.0571 111.9996 110.6815 101.109 111.157 110.3958 110.6025 110.7556 112.2939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 11 11 11 18 18 12 12 12 5 5 6 6 10 10 19 19 1 1 9 9 19 19 1 1 8 8 20 20 8 8 13 13 8 8 12 12 3 3 10 10 10 10 21 21 7 7 13 13 12 12 22 22 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 17 17 17 12 12 18 18 18 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 4 9 24 25 26 10 15 27 28 29 13 16 13 16 11 20 11 20 12 13 12 13 12 13 2 4 2 4 2 4 3 15 3 15 14 21 14 21 16 22 16 22 7 16 7 16 15 23 15 23 14 23 14 23 -2.7825 -179.92 170.0387 50.4343 -71.0322 -2.3824 178.1178 178.5299 61.1098 -64.1918 -179.857 0.1248 0.1362 -179.8819 152.9093 -2.8115 -3.6034 -159.3242 -164.608 15.8677 -97.6045 82.8712 59.5629 -119.9615 -102.4212 80.6974 -34.4946 148.6239 123.0501 -53.8313 1.1222 -179.4266 -179.3558 0.0955 179.2802 -0.8984 -0.2727 179.5488 179.6637 -0.3758 0.1156 -179.9239 -179.7738 0.2446 0.4057 -179.5759 179.9899 -0.019 -0.0284 179.9627 -0.1486 179.8606 179.8922 -0.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 174 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= 8515 NPrTT= 44367 LenC2= 7450 LenP2D= 24639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.19D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00153 0.00324 0.00774 0.00915 0.01609 0.01633 0.01678 0.01881 0.02005 0.02058 0.02080 0.02103 0.02162 0.02186 0.02423 0.02812 0.02958 0.04111 0.04268 0.09853 0.10025 0.10175 0.10653 0.10678 0.12805 0.14862 0.15461 0.15691 0.15930 0.15995 0.16003 0.16006 0.16069 0.16115 0.16147 0.16675 0.18664 0.21251 0.22268 0.22762 0.23040 0.24189 0.24479 0.24706 0.24997 0.25013 0.25065 0.25575 0.25930 0.26600 0.29064 0.30599 0.32098 0.33063 0.33399 0.33682 0.33731 0.33913 0.33975 0.34158 0.34210 0.34290 0.34360 0.34535 0.34622 0.35187 0.37870 0.38881 0.39547 0.40144 0.43144 0.44204 0.45230 0.47523 0.48821 0.50317 0.71298 0.74107 0.95019 1.02837 RFO step: Lambda=-2.24678820D-07. 1 2 3 0.00183630 0.00000228 0.00000000 0.00000191 0.00000143 0.00000143 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 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 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 2.82984 2.85472 2.63234 2.80747 2.63821 2.77900 2.36481 2.44555 2.44255 2.78901 2.86428 2.84463 2.06865 2.84023 2.07087 2.70896 2.67244 2.68965 2.65830 2.06600 2.67208 2.64325 2.06629 2.06473 2.07558 2.08397 2.08317 2.07843 2.08574 2.08875 2.01716 2.14176 2.16288 2.05633 2.06398 2.02362 1.94268 2.10725 2.01915 2.07114 2.04585 1.98549 2.13450 2.07630 1.98464 2.17165 2.04951 2.06167 2.16420 1.95403 2.16482 2.22709 1.96035 2.09477 2.10691 2.08309 2.09309 2.08116 2.08139 2.12064 2.11737 2.04861 2.11720 2.06476 2.09090 2.12750 1.82903 1.92335 1.91763 1.94462 1.94003 1.90811 1.82072 1.95546 1.93711 1.90837 1.91070 1.92819 -0.08841 3.07021 -3.12769 1.06153 -1.04207 -0.39953 2.79000 -2.99053 1.23018 -0.93445 -3.13283 0.00902 0.00804 -3.13329 2.63630 -0.03982 -0.06675 -2.74287 -2.90859 0.20378 -1.69984 1.41253 0.99048 -2.18034 -0.91258 2.24605 0.29660 -2.82795 2.99490 -0.12965 -0.00242 3.08795 -3.11460 -0.02423 -3.10065 0.02631 0.01361 3.14056 3.11555 -0.03088 0.01782 -3.12861 -3.13733 0.00400 0.01898 -3.12287 3.13041 -0.00401 -0.01092 3.13784 -0.00009 3.13418 -3.13665 -0.00238 0.00005 -0.00003 -0.00001 0.00001 0.00009 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00007 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00021 -0.00005 0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00015 -0.00012 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00043 -0.00007 -0.00003 0.00003 -0.00013 0.00002 0.00002 0.00003 -0.00008 0.00013 -0.00001 -0.00003 -0.00009 0.00001 0.00000 0.00010 0.00005 -0.00004 -0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00003 0.00045 -0.00009 0.00004 0.00005 0.00006 -0.00018 0.00016 0.00009 -0.00007 0.00024 0.00003 0.00002 -0.00004 -0.00012 0.00030 -0.00018 -0.00011 0.00002 0.00003 -0.00005 0.00046 -0.00043 -0.00001 0.00010 -0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00010 -0.00008 -0.00002 -0.00006 0.00004 0.00002 -0.00005 0.00002 -0.00005 0.00007 0.00001 0.00000 -0.00007 0.00010 -0.00006 -0.00004 -0.00003 0.00008 -0.00025 -0.00018 -0.00129 -0.00136 -0.00134 0.00556 0.00503 -0.00446 -0.00442 -0.00456 -0.00008 0.00004 -0.00017 -0.00005 -0.00023 0.00014 -0.00064 -0.00026 -0.00253 -0.00193 -0.00267 -0.00208 -0.00221 -0.00162 0.00185 0.00192 0.00200 0.00207 0.00166 0.00173 0.00046 0.00101 -0.00015 0.00041 -0.00071 -0.00032 -0.00015 0.00024 0.00009 0.00027 -0.00040 -0.00022 -0.00002 -0.00014 -0.00040 -0.00053 0.00004 0.00001 0.00016 0.00013 0.00011 0.00014 -0.00008 -0.00005 0.00013 0.00005 0.00000 0.00003 0.00012 0.00014 -0.00003 -0.00002 -0.00002 -0.00005 -0.00008 -0.00019 0.00000 0.00008 -0.00004 -0.00003 -0.00013 -0.00008 0.00009 0.00001 0.00002 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00005 -0.00020 -0.00009 0.00005 0.00004 0.00003 -0.00001 0.00005 -0.00011 0.00003 -0.00015 -0.00003 0.00001 0.00016 -0.00006 -0.00049 0.00038 0.00012 -0.00005 0.00001 0.00004 -0.00032 0.00029 0.00002 -0.00007 0.00004 0.00003 0.00001 0.00004 -0.00005 -0.00010 0.00011 -0.00001 0.00009 -0.00007 -0.00002 -0.00005 0.00001 -0.00010 0.00008 -0.00003 0.00008 -0.00010 -0.00003 0.00003 -0.00006 0.00014 0.00002 -0.00054 -0.00048 -0.00190 -0.00197 -0.00202 -0.00404 -0.00381 0.00486 0.00500 0.00498 0.00000 0.00001 0.00013 0.00014 0.00015 -0.00012 0.00022 -0.00004 0.00222 0.00217 0.00226 0.00222 0.00215 0.00211 0.00045 0.00051 0.00045 0.00051 0.00075 0.00081 0.00039 0.00015 0.00043 0.00019 -0.00007 -0.00004 -0.00012 -0.00009 -0.00043 -0.00038 -0.00021 -0.00016 0.00008 0.00006 0.00005 0.00004 -0.00008 0.00008 -0.00007 0.00009 0.00014 -0.00002 0.00009 -0.00007 0.00004 -0.00038 -0.00007 0.00000 0.00015 0.00002 -0.00001 0.00000 0.00001 -0.00014 0.00005 -0.00020 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 0.00006 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00006 0.00003 -0.00002 0.00026 -0.00018 0.00009 0.00009 0.00010 -0.00019 0.00021 -0.00003 -0.00004 0.00009 0.00000 0.00003 0.00012 -0.00018 -0.00019 0.00020 0.00001 -0.00004 0.00004 -0.00001 0.00014 -0.00014 0.00001 0.00003 -0.00002 0.00000 0.00001 0.00005 -0.00006 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00010 0.00003 -0.00016 0.00016 -0.00003 0.00009 -0.00017 0.00007 -0.00003 -0.00010 0.00011 0.00010 -0.00079 -0.00066 -0.00319 -0.00333 -0.00336 0.00152 0.00122 0.00039 0.00058 0.00041 -0.00008 0.00005 -0.00004 0.00009 -0.00009 0.00003 -0.00042 -0.00031 -0.00031 0.00024 -0.00041 0.00014 -0.00006 0.00049 0.00230 0.00243 0.00245 0.00258 0.00241 0.00254 0.00085 0.00116 0.00029 0.00060 -0.00078 -0.00037 -0.00027 0.00014 -0.00034 -0.00011 -0.00061 -0.00038 0.00006 -0.00008 -0.00036 -0.00049 -0.00005 0.00009 0.00009 0.00022 0.00026 0.00012 0.00002 -0.00011 2.82988 2.85434 2.63227 2.80747 2.63836 2.77901 2.36480 2.44555 2.44256 2.78887 2.86434 2.84443 2.06862 2.84022 2.07084 2.70893 2.67242 2.68963 2.65836 2.06600 2.67210 2.64327 2.06628 2.06472 2.07557 2.08395 2.08317 2.07842 2.08568 2.08879 2.01714 2.14202 2.16270 2.05642 2.06407 2.02372 1.94249 2.10746 2.01912 2.07110 2.04594 1.98549 2.13454 2.07642 1.98446 2.17146 2.04971 2.06168 2.16416 1.95407 2.16481 2.22723 1.96021 2.09478 2.10694 2.08307 2.09308 2.08117 2.08144 2.12058 2.11736 2.04864 2.11718 2.06479 2.09088 2.12749 1.82892 1.92338 1.91747 1.94477 1.94000 1.90820 1.82055 1.95553 1.93709 1.90827 1.91081 1.92830 -0.08920 3.06955 -3.13088 1.05820 -1.04543 -0.39801 2.79123 -2.99014 1.23076 -0.93403 -3.13291 0.00906 0.00800 -3.13320 2.63621 -0.03979 -0.06717 -2.74317 -2.90890 0.20402 -1.70025 1.41266 0.99042 -2.17985 -0.91029 2.24848 0.29906 -2.82537 2.99731 -0.12711 -0.00157 3.08911 -3.11431 -0.02363 -3.10143 0.02594 0.01334 3.14071 3.11521 -0.03099 0.01721 -3.12899 -3.13728 0.00392 0.01862 -3.12336 3.13036 -0.00393 -0.01084 3.13806 0.00017 3.13430 -3.13662 -0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000031 0.009112 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.076971e-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 1 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 10 12 13 13 14 15 15 16 17 17 17 18 18 18 8 9 11 17 12 18 11 7 7 14 9 10 19 11 20 12 13 15 14 21 16 16 22 23 24 25 26 27 28 29 1.4975 1.5107 1.393 1.4856 1.3961 1.4706 1.2514 1.2941 1.2925 1.4759 1.5157 1.5053 1.0947 1.503 1.0959 1.4335 1.4142 1.4233 1.4067 1.0933 1.414 1.3988 1.0934 1.0926 1.0984 1.1028 1.1024 1.0999 1.1037 1.1053 -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 = 0.0001|-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 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 11 12 5 5 6 1 1 9 9 10 1 1 8 8 11 8 8 12 2 2 4 3 3 10 10 10 14 7 7 13 12 12 16 14 14 15 2 2 2 24 24 25 3 3 3 27 27 28 2 3 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 6 14 14 10 19 10 19 19 11 20 11 20 20 12 13 13 4 9 9 10 15 15 14 21 21 13 16 16 16 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.5748 122.7139 123.9238 117.8191 118.2571 115.945 111.3076 120.7368 115.6887 118.6674 117.2188 113.7605 122.2981 118.9634 113.7115 124.4266 117.4283 118.1247 123.9996 111.9578 124.0349 127.6027 112.3199 120.0217 120.7172 119.3523 119.9252 119.2415 119.2547 121.5038 121.3162 117.3764 121.3068 118.3021 119.8 121.8965 104.7956 110.1996 109.872 111.4185 111.1555 109.3265 104.3195 112.0399 110.9884 109.3415 109.4748 110.4774 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 17 17 11 11 11 18 18 12 12 12 5 5 6 6 10 10 19 19 1 1 9 9 19 19 1 1 8 8 20 20 8 8 13 13 8 8 12 12 3 3 10 10 10 10 21 21 7 7 13 13 12 12 22 2 2 2 2 2 3 3 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 17 17 17 12 12 18 18 18 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 4 9 24 25 26 10 15 27 28 29 13 16 13 16 11 20 11 20 12 13 12 13 12 13 2 4 2 4 2 4 3 15 3 15 14 21 14 21 16 22 16 22 7 16 7 16 15 23 15 23 14 23 14 -5.0658 175.91 -179.2034 60.8209 -59.7064 -22.8914 159.8555 -171.3446 70.4844 -53.54 -179.4981 0.5165 0.4609 -179.5244 151.0488 -2.2814 -3.8245 -157.1547 -166.6499 11.6756 -97.3937 80.9318 56.7502 -124.9242 -52.2871 128.6891 16.9941 -162.0296 171.5952 -7.4286 -0.1387 176.9263 -178.4534 -1.3885 -177.654 1.5072 0.7799 179.9411 178.5079 -1.7695 1.0213 -179.2562 -179.756 0.229 1.0875 -178.9275 179.3592 -0.23 -0.6258 179.785 -0.005 179.5751 -179.7166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12079999999986 AuxInfo=1/0/N:18,17,16,15,13,14,10,12,8,9,11,7,4,5,6,3,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1,14.1,15.1/rA:29OOOO1O1O1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s1;s1s8;s8;s2s4s9;s3s10;s10;s7s13;s12;s14s15;s2;s3;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.278009 0.000000 4.525789 4.248294 0.000000 3.248877 2.267486 5.917004 0.000000 6.230718 8.752782 6.211632 9.135997 0.000000 4.776540 7.759424 6.299769 7.785498 2.163268 0.000000 5.045559 7.704845 5.596145 8.009380 1.221362 1.220238 0.000000 1.466808 2.823283 3.104732 3.727288 6.024428 5.028845 4.948881 0.000000 1.453650 2.339608 3.948183 2.450518 6.784236 5.633203 5.687452 1.514144 0.000000 2.502951 4.086430 2.502522 5.014006 4.737591 4.140691 3.776116 1.480685 2.594478 0.000000 2.503131 1.383014 4.752952 1.200431 8.286653 7.082514 7.182749 2.629502 1.507022 3.930901 0.000000 3.819332 4.562315 1.358979 5.859849 4.937043 4.941764 4.253467 2.554296 3.559203 1.411028 4.716306 0.000000 2.805356 5.238495 3.722104 5.748742 3.566870 2.737153 2.482101 2.469245 3.349932 1.404121 4.813696 2.415849 0.000000 4.195380 6.476495 4.128688 7.052778 2.304024 2.305923 1.469374 3.766599 4.631013 2.434538 6.111294 2.784095 1.398116 0.000000 4.954052 5.970785 2.276853 7.167818 4.107319 4.715920 3.749747 3.850188 4.809169 2.466244 6.060527 1.423172 2.807122 2.411495 0.000000 5.105343 6.793078 3.568871 7.683921 2.729788 3.578336 2.488929 4.318136 5.244771 2.838648 6.651604 2.426845 2.446160 1.414792 1.378875 0.000000 4.573958 1.454685 5.414365 2.696648 10.204808 9.179398 9.153170 4.243402 3.704947 5.521310 2.414546 5.910400 6.682695 7.924729 7.312945 8.204435 0.000000 4.284421 3.069570 1.448966 5.028197 7.378211 7.134323 6.614112 2.889500 3.517266 3.018877 3.883132 2.454274 4.412690 5.159653 3.659636 4.860097 4.075358 0.000000 2.140532 2.595337 3.203879 3.966483 6.734658 5.784365 5.688748 1.099607 2.266075 2.203157 2.850139 2.965771 3.258988 4.486101 4.306448 4.917436 3.858500 2.680325 0.000000 2.153255 3.133948 4.170213 2.844098 6.519095 5.464438 5.484544 2.289781 1.099915 2.851999 2.190226 3.694556 3.395652 4.505580 4.756137 5.094039 4.423382 3.976595 3.222899 0.000000 2.387955 5.356196 4.652805 5.503981 3.910563 2.435310 2.699910 2.657430 3.307219 2.170254 4.720562 3.418693 1.103248 2.170789 3.910269 3.444213 6.761037 5.127704 3.454659 3.396564 0.000000 5.923178 6.531538 2.424910 7.894933 4.798686 5.694673 4.646646 4.718615 5.635091 3.439765 6.773151 2.167264 3.898307 3.416113 1.091755 2.160762 7.785070 3.870687 5.061865 5.565007 5.001528 0.000000 6.160341 7.869850 4.439954 8.743835 2.413093 3.901904 2.690854 5.414688 6.312009 3.935782 7.727050 3.433691 3.431736 2.174179 2.163108 1.097457 9.273333 5.806934 5.999268 6.093646 4.336997 2.520757 0.000000 5.212329 2.005789 5.177828 3.731895 10.471160 9.624268 9.480504 4.601145 4.334620 5.737172 3.261582 5.892443 7.010654 8.168435 7.259523 8.281286 1.094308 3.747623 4.069251 5.057149 7.231179 7.599733 9.320498 0.000000 5.075960 2.100668 5.975389 2.554129 10.686017 9.655098 9.643074 4.871093 4.035277 6.099157 2.640577 6.474391 7.218717 8.440281 7.839666 8.718751 1.095572 4.693186 4.682800 4.531896 7.276833 8.292221 9.771203 1.816103 0.000000 4.667546 2.083670 6.138586 2.840701 10.581420 9.389526 9.477947 4.563753 4.094196 5.957542 2.767504 6.511994 7.016858 8.327230 7.934110 8.736192 1.095024 4.827323 4.067159 4.929532 6.955895 8.482776 9.823964 1.815034 1.801871 0.000000 5.359616 3.705203 1.980839 5.750957 8.180698 8.113825 7.509431 3.984635 4.500347 4.051656 4.680010 3.262392 5.422230 6.041196 4.238724 5.549448 4.420096 1.100007 3.713068 4.887931 6.192211 4.174853 6.396598 3.856849 4.964703 5.256076 0.000000 3.807594 2.328906 2.108441 4.091212 7.526753 7.090413 6.682286 2.605443 2.756537 3.021026 2.997010 2.792217 4.383886 5.274842 4.078833 5.156057 3.428229 1.095524 2.641334 3.129930 4.966021 4.422947 6.148326 3.317982 3.884558 4.272261 1.805072 0.000000 4.076660 2.966132 2.097386 5.044797 7.530350 7.126961 6.701707 2.709337 3.605334 3.077990 3.886455 2.799815 4.432405 5.292788 4.056043 5.144568 3.915994 1.093317 2.105652 4.313744 5.035254 4.375926 6.123998 3.568716 4.739504 4.460539 1.804925 1.817765 0.000000 0.8314572 0.2195016 0.1787515 -18.78723 -14.21346 -10.05745 -10.00010 -9.99676 -9.99498 -9.97179 -9.96613 -9.96147 -9.94810 -9.93667 -9.93422 -9.92763 -1.16432 -1.06368 -1.03130 -1.01599 -0.99352 -0.98093 -0.82354 -0.75289 -0.73300 -0.71921 -0.68675 -0.65076 -0.63902 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0.84540 0.86784 0.86807 0.88405 0.90676 0.92118 0.93291 0.96929 0.99712 1.00332 1.00532 1.03720 1.03923 1.06088 1.09502 1.09683 1.11662 1.13447 1.14626 1.19395 1.20731 1.23960 1.31144 1.33275 1.35868 1.39279 1.44785 1.57562 1.62200 1.65224 1.70892 1.79501 1.81933 22.25069 22.39046 22.48125 22.48985 22.53279 22.55343 22.56738 22.60676 22.65723 22.69820 22.77215 31.34740 41.46502 41.47774 41.49646 41.51823 41.54449 41.60787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83435 -18.82157 -18.81214 -18.79516 -18.78740 -18.78723 -14.21346 -10.05745 -10.00010 -9.99676 -9.99498 -9.97179 -9.96613 -9.96147 -9.94810 -9.93667 -9.93422 -9.92763 -1.16432 -1.06368 -1.03130 -1.01599 -0.99352 -0.98093 -0.82354 -0.75289 -0.73300 -0.71921 -0.68675 -0.65076 -0.63902 -0.60802 -0.57386 -0.54631 -0.53933 -0.50852 -0.50521 -0.49507 -0.48516 -0.47363 -0.46938 -0.45607 -0.44451 -0.43485 -0.43347 -0.42164 -0.41634 -0.40811 -0.40232 -0.39311 -0.38274 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13266 0.85893 0.97458 0.96718 1.21438 0.98388 1.14380 0.39276 0.26941 0.31098 1.13236 0.85932 0.95027 0.87678 1.06919 1.14671 1.22132 0.25843 0.33102 0.43307 1.13225 0.85940 0.94337 0.88187 1.01226 1.16714 1.28204 0.15441 0.34903 0.45258 1.13247 0.85917 0.97807 0.83477 1.21370 1.14203 1.04978 0.31214 0.30235 0.34801 1.13259 0.85895 0.98073 0.90542 1.00584 1.30088 1.04629 0.22091 0.39414 0.34803 1.13259 0.85894 0.98133 0.90435 1.35304 0.94844 1.05121 0.42355 0.18562 0.34898 1.15948 0.83052 0.90035 0.55760 1.00839 0.99487 0.98443 0.14251 0.11470 0.27846 1.17432 0.81390 0.75846 0.58793 0.92617 0.74454 0.92652 0.09331 0.03303 0.14528 1.17432 0.81397 0.76253 0.56891 0.86459 0.83725 0.89870 0.07256 0.08755 0.10275 1.17423 0.81393 0.74644 0.36492 0.90919 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-18.0576 -4.7423 93.0557 26.2174 2.0263 -12.0736 -8.1239 0.7920 -5691.6391 -1485.0932 -214.5124 -16.4501 -38.2412 -9.4808 -7.3143 -125.3721 2.2704 -1251.3144 -909.8734 -281.5024 -39.7866 -5.2323 4.2070 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 0 242.12079999999986 AuxInfo=1/0/N:18,17,16,15,13,14,10,12,8,9,11,7,4,5,6,3,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1,14.1,15.1/rA:29OOOO1O1O1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s1;s1s8;s8;s2s4s9;s3s10;s10;s7s13;s12;s14s15;s2;s3;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953071 0.000000 4.598669 4.938246 0.000000 3.605418 2.335789 5.593357 0.000000 6.310573 8.941996 6.345115 9.142402 0.000000 4.761864 7.650183 6.415333 7.900499 2.283085 0.000000 5.049283 7.751341 5.669788 8.009152 1.294128 1.292540 0.000000 1.497487 2.859144 3.139343 3.784762 6.129195 5.068247 4.978801 0.000000 1.510654 2.401050 3.990250 2.435239 6.856967 5.644145 5.692096 1.515713 0.000000 2.545758 4.321035 2.538965 4.963894 4.824825 4.190569 3.793503 1.505313 2.625949 0.000000 2.572554 1.392973 4.773179 1.251406 8.358994 7.095954 7.190180 2.644017 1.502984 3.962506 0.000000 3.890520 5.073064 1.396080 5.662279 5.025089 5.023381 4.284900 2.600169 3.611462 1.433520 4.759987 0.000000 2.825796 5.305549 3.775094 5.778162 3.644529 2.776415 2.487050 2.495424 3.369065 1.414196 4.838634 2.442584 0.000000 4.221336 6.644949 4.194885 6.996651 2.373962 2.378054 1.475881 3.803120 4.647685 2.451761 6.129514 2.809084 1.406712 0.000000 5.000422 6.477314 2.341814 6.910977 4.169919 4.792421 3.765276 3.885396 4.833986 2.474355 6.079258 1.423301 2.812479 2.414823 0.000000 5.152284 7.166546 3.656031 7.510229 2.772292 3.653615 2.493457 4.370788 5.274646 2.868002 6.678600 2.460043 2.461110 1.414002 1.398750 0.000000 4.341336 1.485647 6.144574 2.752750 10.424253 9.087082 9.228211 4.341801 3.769127 5.791343 2.436032 6.454212 6.789840 8.129443 7.869033 8.622537 0.000000 4.466462 3.993230 1.470582 5.041308 7.510479 7.252144 6.691105 3.006460 3.799258 3.103112 4.168989 2.516103 4.495956 5.234790 3.712678 4.939321 5.029730 0.000000 2.152240 2.475824 3.222610 4.035242 6.904504 5.879019 5.779322 1.094682 2.221307 2.246177 2.808708 3.024237 3.327328 4.577009 4.380707 5.024656 3.868106 2.640021 0.000000 2.194763 3.363676 4.178018 2.647586 6.523838 5.431561 5.430486 2.259860 1.095855 2.835951 2.187355 3.697553 3.362929 4.459525 4.719435 5.054493 4.612613 4.297474 3.160807 0.000000 2.389815 5.217613 4.691485 5.672283 3.978735 2.441723 2.694724 2.671293 3.319743 2.170471 4.746934 3.436708 1.093278 2.169918 3.905603 3.446300 6.666397 5.207861 3.509590 3.368314 0.000000 5.973170 7.150018 2.477362 7.561120 4.855121 5.777748 4.666140 4.752556 5.659999 3.446833 6.788864 2.156998 3.905248 3.421163 1.093431 2.177509 8.470084 3.901923 5.130499 5.530280 4.998461 0.000000 6.199209 8.256096 4.524711 8.534394 2.435750 3.983222 2.699690 5.462339 6.332078 3.960339 7.742275 3.459865 3.443699 2.174580 2.182969 1.092610 9.709180 5.874686 6.106781 6.042173 4.336889 2.544249 0.000000 4.801425 2.060809 6.416641 3.815785 10.807207 9.473805 9.612293 4.715805 4.459867 6.148953 3.313568 6.774816 7.166891 8.503789 8.196165 8.977632 1.098350 5.173030 4.018943 5.411725 7.053051 8.772652 10.064133 0.000000 5.010575 2.134178 6.132355 2.717079 10.862667 9.681253 9.716500 4.811665 4.142167 6.158916 2.733451 6.629232 7.264443 8.539559 8.025760 8.893341 1.102790 4.993541 4.390004 4.836377 7.262059 8.518452 9.959653 1.818559 0.000000 4.541792 2.129731 7.000117 2.758211 10.790118 9.284494 9.558010 4.876349 4.088119 6.358083 2.720172 7.170536 7.202140 8.573990 8.561517 9.197286 1.102367 5.989207 4.553643 4.839516 6.929756 9.235304 10.283017 1.815360 1.798894 0.000000 5.528576 4.702392 2.042637 5.663603 8.342627 8.255749 7.613878 4.088205 4.751945 4.145695 4.932959 3.350535 5.520827 6.143014 4.336964 5.666998 5.518792 1.099856 3.674339 5.191709 6.280540 4.261711 6.507992 5.607053 5.302566 6.541152 0.000000 3.920149 3.069488 2.144521 3.962077 7.811063 7.304887 6.884707 2.606205 3.012204 3.131861 3.151921 2.930737 4.535669 5.468159 4.262183 5.377983 4.090532 1.103723 2.305086 3.553081 5.090709 4.596626 6.377227 4.389897 4.008722 5.014541 1.797775 0.000000 4.378863 3.994271 2.132781 5.482772 7.518203 7.143600 6.658460 2.975583 4.060457 3.160147 4.449768 2.805994 4.464521 5.260463 3.986287 5.087220 5.038569 1.105320 2.313144 4.744289 5.092789 4.273371 6.033661 4.978289 5.193678 6.004879 1.800562 1.814806 0.000000 0.7542502 0.2110811 0.1755153 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= 194 194 194 194 194 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 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 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= 8515 NPrTT= 44367 LenC2= 7402 LenP2D= 24324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.45D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -930.183274421266 -930.307444731187 -0.124170309921 -930.448301062456 -0.140856331269 -929.462349602214 0.985951460243 -930.444955123291 -0.982605521077 -930.557311882298 -0.112356759007 -930.561701170408 -0.004389288109 -930.562109102320 -0.000407931913 -930.562282004151 -0.000172901831 -930.562362010120 -0.000080005968 -930.562365442614 -0.000003432494 -930.562440766281 -0.000075323667 -930.562440616210 0.000000150071 -930.562440980545 -0.000000364335 -930.562441010343 -0.000000029798 -930.562441057621 -0.000000047278 -930.562441065094 -0.000000007474 -930.562441065389 -0.000000000294 -930.562441065458 -0.000000000069 -930.562441065423 0.000000000035 -930.562441065 20 9.277839729024e+02 -4.796938008380e+03 1.629507067457e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.63779378e+00 2.33653955e+00 2.78561401e-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 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012790030 -0.032613724 0.016549050 -0.009888290 0.010925327 0.006505863 0.006981189 0.012604867 -0.001015927 0.039564031 -0.056214389 -0.024270688 -0.086908864 0.038166398 -0.024567927 0.018311329 -0.094437100 0.022040806 0.055932429 0.045103449 0.002277872 0.008707509 0.009122745 -0.000313588 0.011358741 0.005304146 -0.010662565 -0.004655812 -0.002228433 0.000096660 -0.038891465 0.044593041 0.015696035 -0.020257715 0.007806161 -0.004640078 -0.003933881 -0.013598544 0.002189234 0.007820172 0.011345437 -0.001344810 0.003732672 -0.000967475 0.000961878 -0.019330848 -0.005698946 -0.002583188 0.004117846 0.005003918 0.001977892 0.003693378 0.013912941 -0.006356534 0.003390072 -0.002066979 -0.005214837 -0.002752854 0.003159879 0.000925619 -0.000929040 0.006207464 -0.001185134 0.001556950 0.000572285 0.000092665 0.002191400 -0.001614656 0.000751162 0.006379879 0.002280862 0.001911487 0.004849347 -0.000821433 -0.002301848 0.005441848 -0.001887490 0.003063795 0.007524303 -0.001787411 0.002758258 0.003860655 -0.001016568 0.001752934 0.004925050 -0.001155775 0.004905918 0.094437100 0.020896861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -930.590846264890 -930.591914710251 -0.001068445361 -930.591914443306 0.000000266945 -930.591917391138 -0.000002947831 -930.591920414616 -0.000003023479 -930.591924310016 -0.000003895399 -930.591942170493 -0.000017860477 -930.591942267798 -0.000000097305 -930.591942104440 0.000000163358 -930.591942332361 -0.000000227920 -930.591942449244 -0.000000116884 -930.591942451103 -0.000000001859 -930.591942451152 -0.000000000049 -930.591942451167 -0.000000000015 -930.591942451167 0.000000000000 -930.591942451 15 9.265418118325e+02 -4.741987779052e+03 1.602916473545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13276 0.85885 0.98116 0.97488 1.23585 0.97061 1.09356 0.42053 0.28180 0.31488 1.13240 0.85929 0.95182 0.89275 1.03976 1.23240 1.14277 0.24303 0.45226 0.32695 1.13231 0.85939 0.94388 0.89654 1.03937 1.16486 1.23019 0.20318 0.35822 0.42695 1.13256 0.85911 0.98052 0.85475 1.23704 1.02119 1.10802 0.36181 0.36467 0.30249 1.13276 0.85883 0.99057 0.92989 0.93641 1.30066 1.04932 0.22388 0.42589 0.36642 1.13276 0.85882 0.99135 0.92894 1.33185 0.92913 1.02494 0.43439 0.22462 0.35134 1.15966 0.83047 0.89383 0.64816 0.97606 0.97269 0.96063 0.12649 0.13342 0.28272 1.17438 0.81391 0.75776 0.61057 0.92240 0.75188 0.90217 0.09540 0.04244 0.12553 1.17441 0.81393 0.76218 0.60387 0.87521 0.83283 0.86856 0.07760 0.09301 0.10587 1.17430 0.81393 0.74505 0.42062 0.89726 0.88907 0.83085 -0.12098 -0.12963 0.19844 1.17462 0.81400 0.80959 0.22235 0.91097 0.74327 0.79396 0.02210 0.16444 0.06589 1.17449 0.81382 0.77396 0.37735 0.86559 0.83767 0.81144 -0.03273 0.06481 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0.279895 0.274622 0.326486 0.265409 0.291964 0.237584 0.244737 0.252366 0.251525 0.242532 0.226357 0.00000 2.49746987e+00 2.32465423e+00 5.40807486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3479 5.9087 1.3746 8.7806 -110.1142 -106.4899 -106.1121 -4.4504 12.5354 2.8091 -2.5421 1.0821 1.4600 -4.4504 12.5354 2.8091 207.2835 -1.9357 -5.6794 20.9165 68.1976 44.6053 -15.6987 -7.5027 -5.8146 -5.4961 -5617.0806 -1458.9602 -338.8423 -222.9349 225.9950 -38.8785 71.3517 -41.9378 56.0779 -1208.8574 -1010.5317 -311.3669 -36.7613 21.1750 21.5811 0 -930.5919425 3.405E-9 2.848E-5 -1.889987,0.8045432,1.0854438,-3.308753,9.3197482,2.0884614 C01 [X(C11H11N1O6)] 2.4974699 2.3246542 0.5408075 @ 0.000048141 -0.000036574 -0.000020878 -0.000025760 -0.000037125 0.000030865 0.000022282 0.000021086 -0.000008125 -0.000004362 0.000034772 0.000009391 -0.000016995 -0.000030657 0.000001553 -0.000022137 -0.000027435 -0.000003174 0.000064699 0.000045694 -0.000029730 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AuxInfo=1/0/N:18,17,16,15,13,14,10,12,8,9,11,7,4,5,6,3,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1,14.1,15.1/rA:29OOOO1O1O1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s1;s1s8;s8;s2s4s9;s3s10;s10;s7s13;s12;s14s15;s2;s3;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271172 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12079999999986 0 1 AuxInfo=1/0/N:18,17,16,15,13,14,10,12,8,9,11,7,4,5,6,3,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1,14.1,15.1/rA:29OOOO1O1O1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s1;s1s8;s8;s2s4s9;s3s10;s10;s7s13;s12;s14s15;s2;s3;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4725.inp" -scrdir="/scratch/" chk=000271172-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 000271172 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 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| 0.000165 0.000041 0.032690 0.007031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.327136e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.9375020344 202 476 202 66 66 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 0 242.12079999999986 AuxInfo=1/0/N:18,17,16,15,13,14,10,12,8,9,11,7,4,5,6,3,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1,14.1,15.1/rA:29OOOO1O1O1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s1;s1s8;s8;s2s4s9;s3s10;s10;s7s13;s12;s14s15;s2;s3;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953071 0.000000 4.598669 4.938246 0.000000 3.605417 2.335789 5.593357 0.000000 6.310573 8.941997 6.345116 9.142402 0.000000 4.761864 7.650183 6.415333 7.900499 2.283086 0.000000 5.049283 7.751341 5.669788 8.009152 1.294128 1.292541 0.000000 1.497487 2.859144 3.139344 3.784762 6.129195 5.068246 4.978801 0.000000 1.510654 2.401050 3.990250 2.435238 6.856968 5.644145 5.692096 1.515714 0.000000 2.545757 4.321035 2.538966 4.963893 4.824826 4.190570 3.793503 1.505312 2.625949 0.000000 2.572554 1.392973 4.773178 1.251406 8.358994 7.095954 7.190180 2.644017 1.502984 3.962505 0.000000 3.890520 5.073064 1.396080 5.662279 5.025089 5.023381 4.284899 2.600170 3.611462 1.433521 4.759987 0.000000 2.825796 5.305549 3.775094 5.778162 3.644529 2.776415 2.487050 2.495423 3.369066 1.414196 4.838634 2.442584 0.000000 4.221336 6.644949 4.194885 6.996651 2.373962 2.378055 1.475881 3.803120 4.647686 2.451761 6.129513 2.809084 1.406712 0.000000 5.000422 6.477315 2.341815 6.910977 4.169919 4.792422 3.765276 3.885397 4.833987 2.474357 6.079258 1.423301 2.812479 2.414823 0.000000 5.152283 7.166546 3.656031 7.510228 2.772292 3.653616 2.493457 4.370788 5.274646 2.868002 6.678599 2.460042 2.461109 1.414001 1.398750 0.000000 4.341336 1.485646 6.144574 2.752749 10.424252 9.087081 9.228211 4.341801 3.769126 5.791343 2.436032 6.454212 6.789839 8.129443 7.869033 8.622536 0.000000 4.466462 3.993230 1.470583 5.041308 7.510479 7.252144 6.691105 3.006460 3.799258 3.103113 4.168988 2.516104 4.495956 5.234790 3.712679 4.939321 5.029729 0.000000 2.152239 2.475824 3.222609 4.035241 6.904504 5.879019 5.779322 1.094682 2.221307 2.246176 2.808707 3.024237 3.327328 4.577008 4.380707 5.024656 3.868105 2.640020 0.000000 2.194763 3.363677 4.178017 2.647586 6.523838 5.431560 5.430485 2.259859 1.095854 2.835950 2.187355 3.697552 3.362929 4.459525 4.719435 5.054492 4.612613 4.297474 3.160806 0.000000 2.389815 5.217614 4.691486 5.672283 3.978735 2.441723 2.694723 2.671293 3.319744 2.170471 4.746934 3.436708 1.093278 2.169918 3.905604 3.446300 6.666397 5.207861 3.509590 3.368314 0.000000 5.973170 7.150019 2.477363 7.561120 4.855121 5.777749 4.666140 4.752556 5.660000 3.446834 6.788864 2.156998 3.905248 3.421163 1.093431 2.177509 8.470084 3.901924 5.130499 5.530280 4.998462 0.000000 6.199209 8.256097 4.524711 8.534394 2.435750 3.983223 2.699691 5.462339 6.332079 3.960340 7.742275 3.459865 3.443699 2.174581 2.182969 1.092611 9.709180 5.874686 6.106781 6.042173 4.336889 2.544249 0.000000 4.801425 2.060808 6.416641 3.815786 10.807208 9.473805 9.612293 4.715806 4.459868 6.148953 3.313568 6.774817 7.166891 8.503789 8.196166 8.977632 1.098350 5.173029 4.018944 5.411725 7.053052 8.772653 10.064134 0.000000 5.010575 2.134178 6.132355 2.717080 10.862668 9.681253 9.716500 4.811665 4.142167 6.158915 2.733451 6.629233 7.264443 8.539559 8.025760 8.893340 1.102790 4.993541 4.390004 4.836377 7.262060 8.518452 9.959653 1.818559 0.000000 4.541793 2.129731 7.000117 2.758212 10.790119 9.284495 9.558010 4.876349 4.088119 6.358083 2.720172 7.170537 7.202141 8.573990 8.561518 9.197286 1.102367 5.989206 4.553643 4.839516 6.929757 9.235305 10.283017 1.815359 1.798894 0.000000 5.528576 4.702393 2.042637 5.663603 8.342627 8.255749 7.613878 4.088205 4.751945 4.145695 4.932959 3.350535 5.520827 6.143014 4.336965 5.666998 5.518792 1.099856 3.674338 5.191709 6.280541 4.261712 6.507992 5.607052 5.302566 6.541152 0.000000 3.920149 3.069488 2.144522 3.962077 7.811063 7.304887 6.884708 2.606206 3.012204 3.131861 3.151920 2.930738 4.535669 5.468159 4.262184 5.377983 4.090532 1.103724 2.305086 3.553080 5.090709 4.596627 6.377228 4.389897 4.008722 5.014541 1.797776 0.000000 4.378862 3.994271 2.132782 5.482772 7.518203 7.143600 6.658460 2.975583 4.060457 3.160147 4.449767 2.805995 4.464520 5.260463 3.986288 5.087220 5.038569 1.105320 2.313144 4.744289 5.092789 4.273372 6.033662 4.978289 5.193678 6.004879 1.800562 1.814806 0.000000 C11H11NO6 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 0 242.12079999999986 AuxInfo=1/0/N:18,17,16,15,13,14,10,12,8,9,11,7,4,5,6,3,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1,14.1,15.1/rA:29OOOO1O1O1NCCC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s1;s1s8;s8;s2s4s9;s3s10;s10;s7s13;s12;s14s15;s2;s3;s8;s9;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7542501 0.2110811 0.1755153 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= 8515 NPrTT= 44367 LenC2= 7402 LenP2D= 24324. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.45D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -930.192963374104 -930.314306515321 -0.121343141217 -930.459867572897 -0.145561057577 -929.266951893874 1.192915679023 -930.456703824759 -1.189751930885 -930.589591879055 -0.132888054295 -930.590994614175 -0.001402735121 -930.591687612790 -0.000692998614 -930.591675517111 0.000012095679 -930.591930875655 -0.000255358544 -930.591935336949 -0.000004461294 -930.591920870210 0.000014466739 -930.591920668617 0.000000201592 -930.591921102020 -0.000000433403 -930.591921127679 -0.000000025659 -930.591921160295 -0.000000032616 -930.591921175997 -0.000000015702 -930.591921176639 -0.000000000642 -930.591921176682 -0.000000000043 -930.591921176668 0.000000000014 -930.591921177 20 9.265419510074e+02 -4.741988062768e+03 1.602916688549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388129. 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= 20503 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= 9.97D-15 1.11D-09 XBig12= 5.89D+02 1.59D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.97D-15 1.11D-09 XBig12= 5.44D+02 4.98D+00. 87 vectors produced by pass 2 Test12= 9.97D-15 1.11D-09 XBig12= 1.40D+00 1.00D-01. 87 vectors produced by pass 3 Test12= 9.97D-15 1.11D-09 XBig12= 1.36D-03 4.05D-03. 72 vectors produced by pass 4 Test12= 9.97D-15 1.11D-09 XBig12= 2.46D-07 3.71D-05. 16 vectors produced by pass 5 Test12= 9.97D-15 1.11D-09 XBig12= 2.19D-11 6.68D-07. 3 vectors produced by pass 6 Test12= 9.97D-15 1.11D-09 XBig12= 4.05D-15 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.478 -18.674 156.213 5.368 4.221 91.819 422.203 -39.222 363.731 10.622 29.549 183.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1740.700S 2018-03-16T06:21:31.000+01:00 -18.83711 -18.82715 -18.81429 -18.79457 -18.79448 -18.79052 -14.20634 -10.05819 -10.00963 -9.99864 -9.99779 -9.97960 -9.97487 -9.97352 -9.95961 -9.94397 -9.94337 -9.93782 -1.10347 -1.03927 -1.00524 -1.00147 -0.96005 -0.94787 -0.82434 -0.75242 -0.73182 -0.71039 -0.68735 -0.65660 -0.63736 -0.61660 -0.57661 -0.54769 -0.53946 -0.51105 -0.49670 -0.48497 -0.47360 -0.46415 -0.45725 -0.45065 -0.44301 -0.43314 -0.42756 -0.41651 -0.41590 -0.41266 -0.39681 -0.39289 -0.38526 -0.37277 -0.36823 -0.34718 -0.33545 -0.32079 -0.31814 -0.30075 -0.28601 -0.26711 -0.26370 -0.25706 -0.25223 -0.24729 -0.23318 -0.23020 -0.13346 -0.09888 -0.06961 -0.04802 -0.00547 0.01451 0.02281 0.04148 0.05807 0.06470 0.07143 0.07546 0.09437 0.10569 0.11434 0.12444 0.13682 0.14168 0.14554 0.14596 0.15226 0.15398 0.15942 0.17071 0.17401 0.18592 0.18994 0.19854 0.21149 0.21254 0.21676 0.22683 0.24372 0.24753 0.25383 0.26240 0.28159 0.28481 0.29381 0.30178 0.30721 0.31161 0.32095 0.32637 0.33450 0.34326 0.34801 0.35211 0.36916 0.37048 0.37761 0.38837 0.39078 0.39699 0.41366 0.42475 0.43778 0.45661 0.46298 0.47758 0.49368 0.49959 0.50863 0.51828 0.53748 0.56515 0.57052 0.58423 0.60641 0.62248 0.64521 0.65579 0.66990 0.67794 0.67888 0.70633 0.71672 0.73305 0.73763 0.74981 0.77003 0.79234 0.80038 0.80598 0.82022 0.82416 0.84422 0.86122 0.88366 0.90483 0.91669 0.95034 0.96105 0.96638 0.99616 1.01223 1.01882 1.03419 1.06322 1.06944 1.08598 1.10204 1.11522 1.13242 1.16278 1.17857 1.21372 1.31403 1.32575 1.35868 1.37743 1.44007 1.54524 1.61554 1.67342 1.71051 1.74745 1.75769 22.24005 22.36627 22.47613 22.48805 22.51230 22.54388 22.56670 22.60006 22.63792 22.68042 22.74964 31.35021 41.45264 41.46938 41.48936 41.52096 41.52478 41.56313 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 O O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.264884 -0.273495 -0.254895 -0.222209 -0.214638 -0.208147 0.015831 -0.196342 -0.207644 0.281135 0.278967 0.147326 -0.472427 0.401961 -0.307259 -0.369988 -0.497010 -0.529767 0.279869 0.274635 0.326492 0.265420 0.291977 0.237575 0.244726 0.252355 0.251531 0.242541 0.226365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O O N C C C C C C C C C C C -0.264884 -0.273495 -0.254895 -0.222209 -0.214638 -0.208147 0.015831 0.083527 0.066990 0.281135 0.278967 0.147326 -0.145935 0.401961 -0.041839 -0.078011 0.237646 0.190670 0.00000 -2.54836139e+00 2.22777082e+00 -6.90808880e-01 2.28477543e+02 -1.86744447e+01 1.56213385e+02 5.36821994e+00 4.22091059e+00 9.18189655e+01 -6.2796 -0.0004 0.0004 0.0005 3.0851 6.4302 23.5587 29.3611 39.2998 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 23.5292 29.2370 39.2880 58.0189 61.3905 92.0696 106.9767 114.7247 124.1537 156.4499 187.6414 222.2127 253.4386 258.4943 279.1334 284.5431 317.5472 343.9687 381.1147 428.3017 480.7242 484.6689 534.8045 540.8617 566.0922 622.8823 648.5702 679.4753 702.3840 731.1757 742.5549 768.6470 771.9941 802.7969 839.4273 850.6825 920.0506 962.1678 975.3517 982.0061 989.1935 1070.6193 1077.9045 1097.7575 1103.0879 1113.7640 1114.1086 1148.0740 1152.9734 1160.0955 1193.1064 1214.2490 1235.9904 1249.4302 1260.2826 1293.5330 1355.1630 1368.8029 1395.2515 1414.3995 1425.6769 1442.6943 1453.4188 1462.4868 1468.2191 1474.4552 1478.5270 1577.1836 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