Gaussian 09 GINC-KIMIK2033 CBGUSER 000132802 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.57530959999985 0 1 AuxInfo=1/0/N:14,16,9,8,12,10,13,15,11,17,1,2,3,4,7,6,5/E:(12,13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:26ClFFFNN2NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s7s9;s10;s12;s10;s1s13;s14s15;s2s3s4s13;s8;s8;s9;s9;s12;s14;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20117.inp" -scrdir="/scratch/" chk=000132802.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000132802 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 35 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 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 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 15 17 17 17 6 8 10 11 11 25 26 9 18 19 11 20 21 12 14 13 22 15 17 16 23 16 24 1.7259 1.3647 1.3645 1.3637 1.3586 1.451 1.3688 1.2988 1.3659 1.0145 1.0143 1.5166 1.096 1.0957 1.5031 1.0935 1.0937 1.4162 1.4159 1.3948 1.0882 1.3948 1.4946 1.3949 1.0875 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 11 11 25 5 5 5 9 9 18 8 8 8 11 11 20 5 5 12 6 6 7 10 10 13 12 12 15 10 10 16 1 1 13 14 14 15 2 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 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 8 10 10 11 25 26 26 9 18 19 18 19 19 11 20 21 20 21 21 12 14 14 7 9 9 13 22 22 15 17 17 16 23 23 13 16 16 15 24 24 3 4 13 4 13 13 113.5788 121.73 124.5232 107.4448 121.7652 121.0984 117.1364 103.4654 111.7979 111.7074 110.0856 110.7682 108.9408 101.0066 112.4676 112.3536 110.6218 110.4055 109.7264 121.4848 121.42 117.0951 126.6222 114.494 118.8837 121.4519 119.342 119.2059 120.0034 118.3733 121.6234 121.4522 120.972 117.5756 121.3124 118.691 119.9966 120.0007 119.1262 120.8731 105.246 105.6855 113.5064 105.6965 113.4732 112.5041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 10 6 6 6 10 10 10 6 6 8 8 5 5 25 25 26 26 5 5 5 18 18 18 19 19 19 8 8 20 20 21 21 5 5 14 14 5 5 12 12 10 10 22 22 12 12 17 17 12 12 12 15 15 15 10 10 23 23 1 1 13 13 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 15 15 15 15 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 16 11 11 9 18 19 9 18 19 12 14 12 14 7 9 6 9 6 9 11 20 21 11 20 21 11 20 21 6 7 6 7 6 7 13 22 13 22 16 23 16 23 15 17 15 17 1 16 1 16 2 3 4 2 3 4 15 24 15 24 14 24 14 24 -0.5546 -176.0454 0.987 -117.4429 120.1806 176.3317 57.9018 -64.4747 -5.015 174.9827 -179.9977 0.0 179.9285 -0.1546 179.941 0.0274 -0.0369 -179.9505 -0.9375 -118.8878 116.7104 118.6736 0.7234 -123.6784 -120.7759 121.2739 -3.1279 0.7289 -179.3472 120.0148 -60.0613 -118.3323 61.5915 -179.9942 -0.1473 0.008 179.8549 -179.9963 0.1253 0.0015 -179.8769 -0.0112 179.9601 -179.8584 0.1129 -179.961 0.0047 0.0687 -179.9657 -0.006 120.0939 -119.9609 179.9648 -59.9353 60.0099 -0.0079 -179.9848 179.8745 -0.1024 179.9713 -0.0522 0.0047 179.9812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 7750 NPrTT= 39723 LenC2= 6741 LenP2D= 22202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.84D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00730 0.00837 0.01385 0.01522 0.01620 0.01716 0.01902 0.01974 0.02002 0.02031 0.02084 0.02112 0.02142 0.02143 0.02156 0.02156 0.02157 0.04296 0.04654 0.05732 0.06108 0.08105 0.08417 0.08437 0.10591 0.10646 0.10898 0.14936 0.16000 0.16004 0.16017 0.16035 0.19688 0.22557 0.22858 0.23646 0.24841 0.24846 0.24982 0.25000 0.25000 0.25000 0.25006 0.25304 0.27044 0.29365 0.31525 0.33284 0.34134 0.34167 0.34389 0.34409 0.34953 0.35113 0.35151 0.36466 0.37233 0.40531 0.41458 0.44254 0.44555 0.45243 0.45279 0.46464 0.47561 0.47659 0.51445 0.51685 0.52014 0.52133 0.53660 0.64600 RFO step: Lambda=-1.56344358D-05. 1 2 3 0.00196771 0.00000357 0.00000000 0.00000239 0.00000072 0.00000072 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 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.44121 2.67901 2.68469 2.68485 2.68751 2.81440 2.61675 2.49785 2.60700 1.91702 1.92238 2.94324 2.09286 2.09148 2.89463 2.08771 2.08806 2.69572 2.69858 2.65960 2.06166 2.68430 2.84885 2.65874 2.06769 2.65930 2.06785 1.97572 2.10927 2.19693 1.86904 2.11189 2.08782 2.08348 1.79617 1.93055 1.93006 1.95904 1.95959 1.88804 1.77907 1.95977 1.95892 1.94278 1.94035 1.88308 2.10119 2.11061 2.07138 2.14873 2.00436 2.13009 2.10745 2.07366 2.10207 2.09266 2.06561 2.12491 2.09719 2.10975 2.07624 2.13412 2.05952 2.08955 2.10813 2.09381 2.08124 1.84390 1.84367 1.96226 1.85145 1.97532 1.97600 -0.01875 -3.10939 0.02738 -2.06839 2.12355 3.11498 1.01922 -1.07203 -0.02481 3.12061 -3.10860 0.03682 -3.13691 0.00095 3.14140 0.00381 -0.00129 -3.13889 -0.02369 -2.10440 2.05376 2.05232 -0.02839 -2.15342 -2.09939 2.10309 -0.02194 0.01539 -3.12988 2.10809 -1.03719 -2.07517 1.06274 -3.13759 0.00558 0.00026 -3.13976 3.13766 -0.00290 -0.00017 -3.14073 -0.00025 -3.14098 3.13975 -0.00098 -3.14026 0.00015 0.00043 3.14084 -0.00381 2.08382 -2.09164 3.13866 -1.05689 1.05084 0.00007 3.14125 3.14065 -0.00136 3.14040 -0.00078 -0.00006 -3.14124 -0.00006 -0.00027 -0.00080 -0.00093 0.00082 -0.00081 -0.00075 -0.00018 -0.00001 -0.00013 0.00005 -0.00067 -0.00021 -0.00019 -0.00108 -0.00016 -0.00015 -0.00004 -0.00016 0.00069 -0.00020 -0.00054 -0.00033 0.00007 -0.00007 -0.00018 -0.00026 -0.00003 -0.00020 0.00023 -0.00046 0.00020 -0.00011 -0.00009 0.00000 0.00008 0.00012 -0.00011 -0.00011 0.00003 0.00032 -0.00008 -0.00006 -0.00010 -0.00013 0.00005 0.00012 -0.00001 -0.00011 -0.00009 0.00017 -0.00008 0.00019 -0.00013 -0.00007 -0.00058 0.00043 0.00015 0.00016 -0.00014 -0.00001 -0.00049 -0.00019 0.00068 -0.00033 0.00006 0.00027 -0.00013 -0.00007 0.00047 -0.00021 -0.00001 -0.00009 0.00003 -0.00004 -0.00003 0.00007 -0.00010 0.00002 0.00012 -0.00004 0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00005 -0.00008 -0.00011 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00005 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00017 -0.00017 0.00001 0.00018 -0.00017 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00056 0.00014 0.00021 0.00019 0.00060 -0.00011 0.00002 0.00017 0.00007 -0.00001 -0.00003 -0.00008 -0.00007 -0.00005 -0.00054 -0.00004 -0.00004 0.00001 0.00002 -0.00015 -0.00001 -0.00016 -0.00075 -0.00001 -0.00008 -0.00021 -0.00004 -0.00035 0.00015 0.00022 0.00006 0.00015 -0.00037 0.00022 0.00015 -0.00028 -0.00019 0.00007 0.00005 0.00017 0.00018 0.00000 0.00004 -0.00007 -0.00009 -0.00006 0.00003 -0.00008 0.00006 -0.00009 -0.00005 0.00014 -0.00012 0.00008 0.00004 0.00000 -0.00026 0.00027 0.00003 -0.00009 0.00006 -0.00003 -0.00021 0.00025 -0.00021 0.00022 -0.00002 -0.00002 -0.00004 -0.00051 0.00017 0.00019 0.00022 0.00000 -0.00033 0.00004 0.00001 0.00010 0.00039 0.00036 0.00044 0.00072 0.00054 0.00037 0.00019 -0.00006 -0.00005 0.00010 0.00009 0.00006 0.00005 -0.00007 -0.00009 -0.00005 -0.00027 -0.00029 -0.00025 0.00004 0.00002 0.00006 0.00007 0.00008 0.00014 0.00015 -0.00004 -0.00003 -0.00007 -0.00019 0.00011 -0.00001 0.00014 0.00002 -0.00003 -0.00015 -0.00007 0.00000 0.00005 0.00012 0.00003 -0.00004 -0.00004 -0.00011 -0.00003 -0.00030 0.00023 0.00004 -0.00023 0.00030 -0.00008 -0.00001 0.00004 0.00010 0.00005 -0.00002 0.00012 0.00005 0.00061 -0.00019 -0.00119 -0.00145 0.00232 -0.00198 -0.00142 -0.00004 0.00012 -0.00031 0.00014 -0.00207 -0.00057 -0.00052 -0.00364 -0.00042 -0.00039 -0.00001 -0.00030 0.00162 -0.00058 -0.00105 -0.00119 0.00022 -0.00019 -0.00038 -0.00075 -0.00009 -0.00081 0.00107 -0.00139 0.00129 -0.00090 -0.00040 -0.00016 0.00072 0.00173 -0.00118 -0.00102 0.00000 0.00122 -0.00007 0.00006 0.00000 -0.00079 -0.00037 0.00044 -0.00008 -0.00036 -0.00046 0.00042 0.00004 0.00093 -0.00071 -0.00022 -0.00240 0.00162 0.00078 0.00066 -0.00083 0.00018 -0.00189 -0.00091 0.00279 -0.00163 0.00023 0.00139 0.00014 0.00035 0.00218 -0.00175 -0.00039 -0.00062 0.00067 -0.00271 -0.00018 0.00094 -0.00064 0.00333 0.00445 0.00287 0.00239 0.00157 -0.00140 -0.00222 -0.00033 -0.00091 0.00093 0.00155 0.00050 0.00112 -0.00033 -0.00101 -0.00051 -0.00015 -0.00083 -0.00033 -0.00178 -0.00246 -0.00196 0.00079 0.00021 0.00140 0.00082 0.00039 -0.00019 -0.00047 -0.00161 0.00034 -0.00080 0.00062 0.00031 -0.00019 -0.00050 -0.00028 0.00006 0.00088 0.00122 -0.00040 0.00008 -0.00076 -0.00028 0.00051 0.00200 -0.00109 0.00087 0.00235 -0.00074 -0.00001 0.00027 0.00029 0.00057 0.00052 0.00025 0.00007 -0.00021 0.00117 -0.00006 -0.00098 -0.00126 0.00291 -0.00208 -0.00140 0.00012 0.00018 -0.00032 0.00010 -0.00215 -0.00064 -0.00058 -0.00417 -0.00046 -0.00043 0.00000 -0.00028 0.00147 -0.00059 -0.00121 -0.00194 0.00021 -0.00027 -0.00060 -0.00079 -0.00045 -0.00066 0.00128 -0.00133 0.00145 -0.00127 -0.00018 0.00000 0.00044 0.00154 -0.00111 -0.00097 0.00017 0.00141 -0.00007 0.00010 -0.00008 -0.00087 -0.00043 0.00047 -0.00016 -0.00030 -0.00056 0.00037 0.00018 0.00080 -0.00062 -0.00018 -0.00240 0.00135 0.00105 0.00069 -0.00092 0.00024 -0.00192 -0.00112 0.00304 -0.00183 0.00045 0.00138 0.00012 0.00032 0.00167 -0.00159 -0.00020 -0.00040 0.00067 -0.00303 -0.00014 0.00095 -0.00054 0.00372 0.00481 0.00332 0.00311 0.00211 -0.00103 -0.00203 -0.00038 -0.00095 0.00103 0.00164 0.00056 0.00118 -0.00040 -0.00110 -0.00056 -0.00042 -0.00112 -0.00058 -0.00174 -0.00245 -0.00190 0.00086 0.00029 0.00154 0.00098 0.00035 -0.00021 -0.00054 -0.00179 0.00044 -0.00082 0.00077 0.00034 -0.00022 -0.00065 -0.00035 0.00006 0.00093 0.00134 -0.00037 0.00004 -0.00080 -0.00039 0.00048 0.00170 -0.00086 0.00090 0.00212 -0.00044 -0.00009 0.00026 0.00033 0.00068 0.00058 0.00023 0.00019 -0.00016 3.44238 2.67896 2.68371 2.68359 2.69042 2.81232 2.61535 2.49798 2.60718 1.91671 1.92248 2.94109 2.09222 2.09090 2.89045 2.08724 2.08763 2.69573 2.69831 2.66107 2.06108 2.68309 2.84691 2.65895 2.06743 2.65871 2.06707 1.97527 2.10861 2.19821 1.86771 2.11333 2.08655 2.08330 1.79617 1.93099 1.93161 1.95793 1.95861 1.88821 1.78047 1.95970 1.95902 1.94270 1.93948 1.88265 2.10166 2.11045 2.07108 2.14817 2.00473 2.13028 2.10825 2.07304 2.10189 2.09026 2.06696 2.12596 2.09788 2.10883 2.07648 2.13220 2.05840 2.09259 2.10630 2.09427 2.08262 1.84401 1.84398 1.96393 1.84987 1.97512 1.97560 -0.01808 -3.11242 0.02724 -2.06743 2.12301 3.11870 1.02403 -1.06871 -0.02170 3.12273 -3.10963 0.03479 -3.13730 -0.00001 -3.14075 0.00545 -0.00073 -3.13772 -0.02408 -2.10549 2.05320 2.05190 -0.02951 -2.15400 -2.10113 2.10064 -0.02385 0.01625 -3.12959 2.10963 -1.03621 -2.07482 1.06252 -3.13812 0.00378 0.00070 -3.14058 3.13842 -0.00257 -0.00039 -3.14138 -0.00061 -3.14092 3.14067 0.00036 -3.14063 0.00018 -0.00036 3.14045 -0.00333 2.08552 -2.09249 3.13957 -1.05477 1.05041 -0.00002 3.14150 3.14098 -0.00068 3.14098 -0.00055 0.00013 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001082 0.000258 0.006387 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481713e-05 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 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 16 15 17 17 17 6 8 10 11 11 25 26 9 18 19 11 20 21 12 14 13 22 15 17 16 23 16 24 1.821 1.4177 1.4207 1.4208 1.4222 1.4893 1.3847 1.3218 1.3796 1.0144 1.0173 1.5575 1.1075 1.1068 1.5318 1.1048 1.105 1.4265 1.428 1.4074 1.091 1.4205 1.5075 1.4069 1.0942 1.4072 1.0943 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003 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 6 6 8 5 11 11 25 5 5 5 9 9 18 8 8 8 11 11 20 5 5 12 6 6 7 10 10 13 12 12 15 10 10 16 1 1 13 14 14 15 2 2 2 3 3 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 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 8 10 10 11 25 26 26 9 18 19 18 19 19 11 20 21 20 21 21 12 14 14 7 9 9 13 22 22 15 17 17 16 23 23 13 16 16 15 24 24 3 4 13 4 13 13 113.2005 120.8524 125.8747 107.0883 121.0023 119.6231 119.3746 102.9132 110.6124 110.5846 112.2447 112.2762 108.1767 101.9332 112.2868 112.238 111.3129 111.1738 107.8923 120.3895 120.9288 118.6813 123.1132 114.8411 122.0453 120.7481 118.8122 120.4397 119.9008 118.3508 121.7484 120.1604 120.8798 118.9598 122.2761 118.0016 119.7223 120.7872 119.9666 119.2462 105.6476 105.6344 112.4292 106.0804 113.1776 113.2167 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 10 6 6 6 10 10 10 6 6 8 8 5 5 25 25 26 26 5 5 5 18 18 18 19 19 19 8 8 20 20 21 21 5 5 14 14 5 5 12 12 10 10 22 22 12 12 17 17 12 12 12 15 15 15 10 10 23 23 1 1 13 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 15 15 15 6 6 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 16 11 11 9 18 19 9 18 19 12 14 12 14 7 9 6 9 6 9 11 20 21 11 20 21 11 20 21 6 7 6 7 6 7 13 22 13 22 16 23 16 23 15 17 15 17 1 16 1 16 2 3 4 2 3 4 15 24 15 24 14 24 14 -1.0742 -178.1548 1.5685 -118.5098 121.6704 178.4754 58.397 -61.4228 -1.4214 178.798 -178.1095 2.1098 -179.7319 0.0544 -180.0108 0.218 -0.0742 -179.8454 -1.3572 -120.5731 117.6717 117.5893 -1.6265 -123.3818 -120.2862 120.498 -1.2573 0.882 -179.3292 120.7847 -59.4265 -118.8985 60.8903 -179.7704 0.3194 0.0151 -179.8951 179.7745 -0.1663 -0.0098 -179.9506 -0.0145 -179.9647 179.8942 -0.056 -179.9236 0.0085 0.0248 179.9569 -0.2186 119.394 -119.842 179.8323 -60.5551 60.2088 0.0041 179.9802 179.9461 -0.0779 179.9316 -0.0446 -0.0034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 0 254.57530959999985 AuxInfo=1/0/N:14,16,9,8,12,10,13,15,11,17,1,2,3,4,7,6,5/E:(12,13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:26ClFFFNN2NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s7s9;s10;s12;s10;s1s13;s14s15;s2s3s4s13;s8;s8;s9;s9;s12;s14;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.444032 0.000000 3.083288 2.168787 0.000000 3.071677 2.174480 2.174534 0.000000 5.925599 4.929638 5.806792 5.791242 0.000000 6.747039 4.763276 6.025512 6.049917 1.358621 0.000000 9.123442 6.687451 8.159868 8.220425 3.475416 2.380992 0.000000 6.845721 6.367942 7.109764 7.092478 1.451045 2.351288 3.636205 0.000000 8.184004 7.035552 8.058116 8.068177 2.330364 2.358997 2.471528 1.516630 0.000000 4.556857 4.116160 4.672948 4.656265 1.368786 2.382327 4.716601 2.496075 3.663776 0.000000 7.945194 6.020331 7.301265 7.335919 2.142585 1.298783 1.365919 2.330217 1.503091 3.443691 0.000000 4.016365 2.701831 3.450813 3.437565 2.429780 2.825300 5.166848 3.790076 4.726035 1.416154 4.099918 0.000000 2.725201 2.392319 2.391758 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69778 -24.29078 -24.28435 -24.28431 -14.05606 -14.03257 -14.02227 -10.13607 -9.98150 -9.95322 -9.95313 -9.95269 -9.93311 -9.93085 -9.91422 -9.91079 -9.90702 -9.17902 -7.00451 -6.99074 -6.99026 -1.20792 -1.11423 -1.11003 -0.98478 -0.87036 -0.83062 -0.79778 -0.75901 -0.74493 -0.71627 -0.66525 -0.62832 -0.60778 -0.58453 -0.56248 -0.54630 -0.52375 -0.51300 -0.51196 -0.48697 -0.48129 -0.47554 -0.45641 -0.43975 -0.42687 -0.39499 -0.39192 -0.38806 -0.38438 -0.38078 -0.36771 -0.36499 -0.35858 -0.35345 -0.34473 -0.33763 -0.33708 -0.32800 -0.31973 -0.30308 -0.27087 -0.26180 -0.24805 -0.24230 -0.22208 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74381 1.22404 0.97447 1.00952 1.08928 0.91886 1.78390 1.80254 1.80255 0.22826 0.22682 0.22741 0.69028 0.92662 0.92010 0.54383 0.91311 0.95617 1.13096 0.86127 1.02816 0.90032 1.36633 1.16106 1.41100 0.46052 0.33356 0.49898 1.13098 0.86127 1.02883 0.90296 1.30103 1.41599 1.21793 0.41747 0.49636 0.36962 1.13098 0.86127 1.02882 0.90278 1.29365 1.41716 1.22452 0.41202 0.49696 0.37403 1.15903 0.83109 0.82148 0.68169 0.98321 0.89640 1.24323 0.09820 0.04720 0.40973 1.15971 0.83032 0.88771 0.75539 1.01015 0.96290 0.95733 0.06993 0.08970 0.29590 1.15900 0.83144 0.81620 0.71528 0.97323 0.97609 1.22183 0.17757 0.19292 0.55057 1.17421 0.81424 0.73548 0.61154 0.81589 0.89360 0.97252 0.05421 0.10490 0.22688 1.17417 0.81418 0.72628 0.63244 0.91389 0.86080 0.94927 0.16195 0.09578 0.26927 1.17429 0.81409 0.76581 0.24036 0.84717 0.95312 0.81558 -0.06451 -0.19695 0.18689 1.17430 0.81431 0.77441 0.22343 0.88038 0.87295 0.83240 0.03946 0.09615 0.17449 1.17426 0.81399 0.74238 0.60281 0.90450 0.96067 0.78658 0.12487 0.22779 0.24052 1.17421 0.81393 0.75194 0.36285 0.92248 0.88978 0.84851 -0.22205 -0.21432 0.22671 1.17428 0.81411 0.74739 0.52851 0.93129 0.91415 0.80489 0.06560 0.12331 0.27411 1.17426 0.81390 0.73831 0.68446 0.80481 0.94580 0.87478 -0.00493 0.07434 0.25826 1.17435 0.81403 0.75165 0.50893 0.91785 0.94058 0.77388 -0.00814 0.10828 0.22744 1.17469 0.81376 0.81894 0.26967 0.80259 0.83952 0.71569 0.10984 0.10969 0.08412 0.51830 0.24043 0.51816 0.23630 0.51500 0.22638 0.51493 0.22514 0.50878 0.18530 0.52084 0.23497 0.51549 0.23201 0.49387 0.18092 0.49043 0.17896 -10.4490 2.0358 -0.0917 10.6458 -81.8883 -95.9570 -107.6255 6.5219 0.5599 0.3230 13.2686 -0.8001 -12.4686 6.5219 0.5599 0.3230 -290.7291 -40.6225 2.4395 -55.5331 -40.8952 -2.8190 -18.3269 -13.4713 -1.0132 -2.2123 -4419.0369 -1251.6372 -189.4399 117.0201 25.2305 -32.4821 4.5463 3.1908 1.7270 -989.4535 -952.9777 -273.9891 10.8832 7.3698 -65.1681 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 0 254.57530959999985 AuxInfo=1/0/N:14,16,9,8,12,10,13,15,11,17,1,2,3,4,7,6,5/E:(12,13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:26ClFFFNN2NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s7s9;s10;s12;s10;s1s13;s14s15;s2s3s4s13;s8;s8;s9;s9;s12;s14;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.610921 0.000000 3.195545 2.261543 0.000000 3.190500 2.261415 2.270472 0.000000 6.049629 4.942511 5.868590 5.871469 0.000000 6.897212 4.727461 6.085031 6.098581 1.422167 0.000000 9.266371 6.593093 8.190682 8.218083 3.541393 2.375442 0.000000 7.017966 6.424566 7.214460 7.229805 1.489316 2.430933 3.733552 0.000000 8.373967 7.056562 8.160715 8.179776 2.383402 2.407211 2.547936 1.557496 0.000000 4.664975 4.142065 4.728835 4.732323 1.384724 2.441281 4.777168 2.559803 3.739729 0.000000 8.118990 6.002109 7.383440 7.404864 2.207824 1.321806 1.379564 2.399733 1.531772 3.516500 0.000000 4.146289 2.717731 3.508284 3.511972 2.439457 2.835870 5.163792 3.848905 4.776945 1.426515 4.132265 0.000000 2.845417 2.431740 2.444773 2.445394 3.725890 4.243242 6.562280 5.022310 6.103569 2.463458 5.536833 1.407400 0.000000 4.102081 5.033138 5.078257 5.080025 2.447329 3.754056 5.987836 2.991844 4.469796 1.428029 4.648770 2.455520 2.831762 0.000000 1.821010 3.762851 3.087572 3.085662 4.229544 5.104048 7.478548 5.245997 6.564729 2.844834 6.306110 2.447791 1.420470 2.446766 0.000000 2.775368 4.873689 4.401185 4.400690 3.726110 4.898332 7.223264 4.398540 5.863965 2.457165 5.927451 2.819765 2.445446 1.406945 1.407242 0.000000 3.196548 1.417673 1.420675 1.420763 4.942360 5.131500 7.277426 6.341485 7.256288 3.828017 6.452790 2.503707 1.507547 4.338962 2.558130 3.840158 0.000000 7.002936 6.833303 7.320588 7.610368 2.146145 3.166654 4.435336 1.107494 2.226729 2.890367 3.159079 4.218836 5.256586 2.994799 5.305647 4.335967 6.628061 0.000000 7.031761 6.867150 7.628852 7.374664 2.145238 3.186157 4.459404 1.106762 2.226564 2.907904 3.178743 4.246258 5.287182 3.005757 5.332466 4.354064 6.662820 1.793376 0.000000 9.017885 7.751705 8.734399 8.982247 3.161436 3.155150 2.882039 2.225176 1.104767 4.458363 2.190199 5.501823 6.805994 5.097150 7.228564 6.481532 7.957607 2.395907 2.982854 0.000000 9.021378 7.746397 8.963757 8.753758 3.140301 3.142618 2.889216 2.224707 1.104952 4.449698 2.188589 5.495216 6.803551 5.093251 7.228818 6.481526 7.955881 2.997697 2.395318 1.786479 0.000000 5.018998 2.317457 3.729825 3.735894 2.663514 2.466335 4.579311 4.152417 4.744023 2.173773 3.777931 1.090985 2.174129 3.440323 3.440498 3.910709 2.703726 4.646229 4.674776 5.465557 5.456861 0.000000 4.934658 6.098991 6.140776 6.142333 2.712745 4.130704 6.137323 2.663110 4.220337 2.200086 4.758838 3.456893 3.925728 1.094177 3.428214 2.160441 5.433054 2.482730 2.475422 4.759004 4.754298 4.357336 0.000000 2.872048 5.860201 5.131021 5.129623 4.614474 5.874951 8.151029 5.046204 6.576551 3.449396 6.819013 3.913994 3.433789 2.171385 2.163887 1.094261 4.719132 4.852741 4.866176 7.138239 7.140322 5.004954 2.483337 0.000000 10.175175 7.607496 9.182601 9.213246 4.293940 3.285343 1.014445 4.178639 2.748484 5.605255 2.091404 6.111787 7.516855 6.723300 8.371543 8.017420 8.277719 4.819333 4.841192 2.836628 2.853450 5.575870 6.743219 8.894436 0.000000 9.292949 6.156884 7.905199 7.932825 3.975019 2.614008 1.017278 4.472028 3.468126 5.042231 2.079767 5.146914 6.496519 6.366518 7.560294 7.493298 7.009487 5.179831 5.207520 3.835040 3.838433 4.382556 6.670701 8.485812 1.753953 0.000000 0.7930436 0.2136903 0.1744018 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= 191 191 191 191 191 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 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= 7750 NPrTT= 39723 LenC2= 6691 LenP2D= 22000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.44D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1308.93177973624 -1308.98386203221 -0.052082295978 -1309.18714560048 -0.203283568267 -1309.18762916056 -0.000483560083 -1309.20342333177 -0.015794171205 -1309.20467276379 -0.001249432019 -1309.20486545593 -0.000192692144 -1309.20488746096 -0.000022005032 -1309.20489059256 -0.000003131595 -1309.20480280668 0.000087785876 -1309.20480312032 -0.000000313639 -1309.20480296565 0.000000154674 -1309.20480319515 -0.000000229500 -1309.20480320311 -0.000000007968 -1309.20480320358 -0.000000000462 -1309.20480320365 -0.000000000071 -1309.20480320367 -0.000000000021 -1309.20480320 17 1.305415987536e+03 -5.764001557756e+03 1.811279013664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11094266e+00 8.00937936e-01 -3.60652437e-02 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 17 9 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.044421174 0.013085047 -0.001227528 -0.024344402 -0.036022435 0.001830086 0.024744049 0.002148366 -0.039527047 0.026920558 0.002805416 0.039224417 0.023960631 0.026627495 0.001763105 0.004818677 -0.044330921 -0.001123019 -0.006093089 -0.016972680 -0.000674819 -0.005964340 0.021451811 -0.000160581 -0.009348141 -0.001219101 0.000591218 0.011093892 0.000111896 0.000053371 -0.022093577 -0.005614269 -0.000832911 -0.006755939 -0.010730384 0.000190777 -0.008981500 -0.007961283 -0.000776217 -0.007036472 0.009163160 0.000545813 -0.018356948 0.003230768 0.000150357 -0.005176765 0.002114405 0.000349452 -0.017532261 0.020110827 -0.000198470 0.004365253 0.006498043 -0.004049141 0.003761070 0.006006271 0.004129597 -0.006247963 0.002128829 -0.003524345 -0.006396941 0.001881250 0.003538860 -0.002657975 -0.001610094 -0.000247019 -0.004367324 0.002899509 0.000027046 0.003469436 0.003491630 -0.000179166 0.000573790 0.002894991 0.000147698 0.003225106 -0.002188545 -0.000021535 0.044421174 0.013956563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.22465863361 -1309.22490595807 -0.000247324455 -1309.22480702380 0.000098934264 -1309.22493476530 -0.000127741502 -1309.22494121649 -0.000006451190 -1309.22488947002 0.000051746476 -1309.22488946555 0.000000004463 -1309.22488964403 -0.000000178473 -1309.22488986549 -0.000000221457 -1309.22488988475 -0.000000019263 -1309.22488988651 -0.000000001760 -1309.22488988657 -0.000000000060 -1309.22488988659 -0.000000000018 -1309.22488989 13 1.304097467762e+03 -5.709933362901e+03 1.785187900768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74384 1.22401 0.97479 1.00986 1.09128 0.92287 1.78256 1.80213 1.80273 0.22888 0.22717 0.22768 0.66649 0.91750 0.91914 0.58216 0.92970 0.97259 1.13102 0.86124 1.03025 0.91038 1.34667 1.15753 1.40763 0.46310 0.35773 0.50430 1.13104 0.86123 1.03128 0.91364 1.29445 1.41407 1.19746 0.42947 0.50248 0.38491 1.13104 0.86123 1.03129 0.91368 1.28817 1.41398 1.20376 0.42596 0.50242 0.38848 1.15915 0.83106 0.81939 0.72556 0.96290 0.86944 1.23638 0.10467 0.09241 0.42302 1.15989 0.83018 0.89644 0.78805 0.99420 0.92049 0.95453 0.08241 0.11464 0.30985 1.15902 0.83144 0.81572 0.72357 0.97521 0.96681 1.22039 0.18371 0.19440 0.55035 1.17432 0.81426 0.73490 0.63744 0.79345 0.87639 0.96454 0.05633 0.10700 0.21872 1.17425 0.81422 0.72515 0.65691 0.90177 0.83952 0.94377 0.16432 0.09662 0.25069 1.17434 0.81412 0.76643 0.27418 0.83671 0.94725 0.80836 -0.07148 -0.20306 0.19082 1.17438 0.81432 0.77633 0.24817 0.87162 0.86200 0.81541 0.02338 0.07447 0.18260 1.17429 0.81400 0.74369 0.60912 0.89624 0.95751 0.78312 0.11593 0.21625 0.24008 1.17427 0.81398 0.75168 0.39815 0.91259 0.87668 0.84424 -0.23380 -0.22500 0.23601 1.17431 0.81414 0.74673 0.53983 0.92214 0.90775 0.80505 0.07579 0.11786 0.27682 1.17440 0.81395 0.73371 0.72299 0.76289 0.92636 0.86484 0.00232 0.05201 0.25699 1.17438 0.81406 0.75286 0.52054 0.91117 0.93753 0.76758 -0.02396 0.10411 0.23088 1.17490 0.81370 0.81285 0.36665 0.76922 0.81599 0.69134 0.10631 0.10696 0.08077 0.51309 0.24518 0.51337 0.24475 0.50975 0.23702 0.50974 0.23573 0.50555 0.18472 0.51671 0.24233 0.51167 0.23752 0.49309 0.18205 0.48738 0.17718 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 Cl F F F N N N C C C C C C C C C C H H H H H H H H H -0.025366 -0.169849 -0.160027 -0.160023 -0.223990 -0.050686 -0.620618 -0.377348 -0.567214 0.462342 0.157327 -0.550221 0.451208 -0.380437 -0.310442 -0.189144 0.261315 0.241734 0.241880 0.253230 0.254528 0.309731 0.240963 0.250809 0.324858 0.335441 0.00000 -4.37283182e+00 8.48826393e-01 -2.13306893e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.1146 2.1575 -0.0542 11.3222 -82.5468 -95.5205 -108.5016 6.9587 0.4034 0.1768 12.9762 0.0025 -12.9786 6.9587 0.4034 0.1768 -308.7358 -39.5913 0.8152 -61.9298 -40.7815 -1.4286 -20.0136 -13.3353 0.0191 -0.8815 -4539.2436 -1312.5967 -195.9366 113.2251 10.2245 -34.3475 -1.8258 -0.3123 -4.6895 -1016.6071 -981.1310 -288.4616 2.8581 2.0888 -69.0282 0 -1309.2248899 7.432E-9 4.871E-4 9.6474581,0.0018419,-9.6493,5.1735963,0.2999147,0.1314799 C01 [X(C10H9Cl1F3N3)] -4.3728318 0.8488264 -0.0213307 @ -0.000041446 -0.000096142 0.000013161 0.000321587 0.000138152 -0.000025539 -0.000331134 0.000052374 0.000748283 -0.000436017 0.000097888 -0.000837687 0.000180821 0.001775415 -0.000292409 -0.000249889 -0.001133340 0.000011983 -0.000233931 0.000277659 0.000012918 0.000377418 -0.000681891 0.000169020 0.000891411 -0.000554212 -0.000039608 -0.000911417 -0.000313912 0.000175136 -0.000205685 0.001178253 0.000022562 -0.000681493 0.000309340 -0.000068558 0.001954624 -0.000217265 0.000044079 0.000060232 -0.000327609 0.000004636 -0.001336875 -0.000407337 -0.000020818 0.000747905 0.000665893 -0.000024138 0.000103967 -0.000132827 0.000075576 -0.000179418 -0.000147738 0.000132046 -0.000207790 -0.000064602 -0.000177235 0.000081281 -0.000017686 0.000135738 0.000096136 -0.000082847 -0.000098636 0.000042308 0.000200269 0.000050794 -0.000003653 -0.000095182 -0.000011560 -0.000188616 -0.000213419 0.000009032 0.000117386 -0.000162699 -0.000029179 0.000032288 -0.000046534 0.000020403 254.57530959999985 AuxInfo=1/0/N:14,16,9,8,12,10,13,15,11,17,1,2,3,4,7,6,5/E:(12,13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:26ClFFFNN2NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s7s9;s10;s12;s10;s1s13;s14s15;s2s3s4s13;s8;s8;s9;s9;s12;s14;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000132802 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9ClF3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.57530959999985 0 1 AuxInfo=1/0/N:14,16,9,8,12,10,13,15,11,17,1,2,3,4,7,6,5/E:(12,13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:26ClFFFNN2NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s7s9;s10;s12;s10;s1s13;s14s15;s2s3s4s13;s8;s8;s9;s9;s12;s14;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28429.inp" -scrdir="/scratch/" chk=000132802-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000132802 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 35 19 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.001869 0.000487 0.039209 0.009734 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.159020e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1311.4230411591 196 456 196 67 67 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 0 254.57530959999985 AuxInfo=1/0/N:14,16,9,8,12,10,13,15,11,17,1,2,3,4,7,6,5/E:(12,13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:26ClFFFNN2NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s7s9;s10;s12;s10;s1s13;s14s15;s2s3s4s13;s8;s8;s9;s9;s12;s14;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.610922 0.000000 3.195545 2.261543 0.000000 3.190500 2.261415 2.270472 0.000000 6.049629 4.942511 5.868591 5.871469 0.000000 6.897212 4.727460 6.085031 6.098581 1.422167 0.000000 9.266371 6.593093 8.190683 8.218083 3.541393 2.375442 0.000000 7.017966 6.424566 7.214461 7.229805 1.489317 2.430934 3.733553 0.000000 8.373967 7.056562 8.160715 8.179776 2.383402 2.407211 2.547936 1.557496 0.000000 4.664975 4.142065 4.728835 4.732323 1.384725 2.441281 4.777168 2.559803 3.739729 0.000000 8.118991 6.002108 7.383441 7.404864 2.207824 1.321806 1.379563 2.399733 1.531772 3.516500 0.000000 4.146289 2.717731 3.508284 3.511972 2.439457 2.835869 5.163792 3.848905 4.776944 1.426515 4.132264 0.000000 2.845417 2.431740 2.444773 2.445394 3.725890 4.243242 6.562281 5.022311 6.103570 2.463458 5.536834 1.407400 0.000000 4.102081 5.033139 5.078257 5.080025 2.447329 3.754057 5.987837 2.991844 4.469795 1.428029 4.648770 2.455520 2.831763 0.000000 1.821010 3.762852 3.087573 3.085662 4.229544 5.104048 7.478548 5.245997 6.564729 2.844834 6.306110 2.447791 1.420471 2.446766 0.000000 2.775368 4.873690 4.401185 4.400690 3.726111 4.898333 7.223265 4.398540 5.863965 2.457165 5.927451 2.819766 2.445447 1.406946 1.407241 0.000000 3.196548 1.417674 1.420675 1.420762 4.942361 5.131500 7.277427 6.341486 7.256288 3.828017 6.452791 2.503707 1.507546 4.338962 2.558131 3.840158 0.000000 7.002936 6.833303 7.320589 7.610368 2.146145 3.166655 4.435336 1.107494 2.226729 2.890367 3.159080 4.218837 5.256587 2.994799 5.305647 4.335967 6.628062 0.000000 7.031760 6.867149 7.628852 7.374664 2.145238 3.186157 4.459404 1.106762 2.226563 2.907904 3.178743 4.246258 5.287182 3.005756 5.332465 4.354064 6.662819 1.793376 0.000000 9.017885 7.751704 8.734400 8.982247 3.161435 3.155150 2.882038 2.225176 1.104767 4.458363 2.190199 5.501823 6.805994 5.097150 7.228564 6.481532 7.957607 2.395907 2.982853 0.000000 9.021378 7.746397 8.963757 8.753757 3.140300 3.142618 2.889216 2.224707 1.104952 4.449698 2.188589 5.495216 6.803551 5.093251 7.228817 6.481526 7.955881 2.997697 2.395317 1.786478 0.000000 5.018998 2.317456 3.729825 3.735894 2.663514 2.466335 4.579312 4.152417 4.744023 2.173773 3.777931 1.090985 2.174129 3.440324 3.440498 3.910709 2.703726 4.646230 4.674776 5.465557 5.456861 0.000000 4.934658 6.098992 6.140777 6.142333 2.712745 4.130705 6.137323 2.663110 4.220337 2.200086 4.758838 3.456893 3.925729 1.094177 3.428214 2.160441 5.433055 2.482730 2.475422 4.759004 4.754298 4.357336 0.000000 2.872048 5.860202 5.131021 5.129623 4.614474 5.874951 8.151030 5.046204 6.576551 3.449396 6.819013 3.913995 3.433790 2.171385 2.163887 1.094261 4.719132 4.852741 4.866176 7.138239 7.140322 5.004954 2.483337 0.000000 10.175176 7.607496 9.182602 9.213246 4.293940 3.285343 1.014445 4.178639 2.748484 5.605255 2.091404 6.111788 7.516856 6.723300 8.371543 8.017421 8.277720 4.819333 4.841191 2.836628 2.853450 5.575871 6.743220 8.894436 0.000000 9.292948 6.156883 7.905199 7.932824 3.975018 2.614007 1.017278 4.472028 3.468126 5.042231 2.079766 5.146913 6.496518 6.366518 7.560293 7.493298 7.009487 5.179831 5.207519 3.835039 3.838433 4.382556 6.670701 8.485812 1.753954 0.000000 C10H9ClF3N3 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 0 254.57530959999985 AuxInfo=1/0/N:14,16,9,8,12,10,13,15,11,17,1,2,3,4,7,6,5/E:(12,13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,16.2/rA:26ClFFFNN2NCCC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;;s5;s8;s5;s6s7s9;s10;s12;s10;s1s13;s14s15;s2s3s4s13;s8;s8;s9;s9;s12;s14;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7930435 0.2136903 0.1744018 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= 7750 NPrTT= 39723 LenC2= 6691 LenP2D= 22000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.44D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1308.95595903370 -1308.97556286738 -0.019603833685 -1309.20317275615 -0.227609888767 -1309.20525268575 -0.002079929601 -1309.22292297734 -0.017670291586 -1309.22457771190 -0.001654734564 -1309.22486131525 -0.000283603349 -1309.22489523142 -0.000033916167 -1309.22490024377 -0.000005012352 -1309.22490058092 -0.000000337148 -1309.22490080939 -0.000000228471 -1309.22490070303 0.000000106359 -1309.22490101945 -0.000000316422 -1309.22490102824 -0.000000008790 -1309.22490102945 -0.000000001203 -1309.22490102973 -0.000000000281 -1309.22490102974 -0.000000000013 -1309.22490102974 -0.000000000001 -1309.22490103 18 1.304097515535e+03 -5.709933217739e+03 1.785187760015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201005. 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= 19306 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= 1.07D-14 1.23D-09 XBig12= 6.88D+02 2.16D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 1.38D+02 2.71D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 8.70D-01 2.16D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.67D-03 5.35D-03. 67 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 2.99D-07 5.30D-05. 14 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 2.62D-11 5.33D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 4.27D-15 7.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.429 -23.751 141.979 -0.044 0.026 69.499 475.128 -55.630 272.395 0.136 -0.134 111.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1303S Sun Jul 9 15:37:02 2017 -100.69735 -24.29045 -24.28395 -24.28393 -14.05875 -14.03764 -14.02809 -10.13961 -9.99122 -9.96450 -9.96349 -9.96107 -9.94538 -9.94301 -9.92202 -9.91870 -9.91454 -9.17633 -7.00237 -6.98816 -6.98789 -1.17092 -1.09569 -1.09075 -0.95588 -0.86800 -0.81598 -0.78568 -0.75022 -0.73518 -0.71508 -0.66489 -0.62831 -0.60564 -0.57941 -0.55632 -0.54097 -0.51827 -0.50021 -0.49780 -0.48671 -0.47350 -0.46461 -0.45081 -0.43595 -0.42231 -0.39486 -0.39041 -0.38336 -0.37429 -0.37091 -0.36752 -0.36421 -0.35380 -0.35082 -0.34078 -0.33750 -0.33269 -0.32577 -0.32141 -0.30082 -0.26799 -0.26131 -0.25211 -0.24497 -0.22454 -0.15810 -0.06307 -0.04199 -0.01740 -0.01232 0.02236 0.04077 0.05604 0.06198 0.06323 0.06404 0.08044 0.09726 0.10948 0.12208 0.12384 0.13205 0.13471 0.15533 0.16601 0.17657 0.18895 0.20373 0.21805 0.22365 0.22893 0.23340 0.23698 0.25270 0.26174 0.26940 0.28288 0.29594 0.30152 0.30535 0.32417 0.32837 0.33125 0.34122 0.34559 0.35906 0.36719 0.36828 0.37542 0.38171 0.39361 0.39603 0.40557 0.41477 0.41982 0.44150 0.44599 0.46245 0.47133 0.47861 0.49451 0.49710 0.50807 0.52487 0.54737 0.59801 0.60838 0.62221 0.62348 0.63892 0.67012 0.68007 0.69479 0.70445 0.71569 0.74604 0.76221 0.77424 0.79637 0.79668 0.82867 0.85579 0.89091 0.89445 0.90377 0.90680 0.92340 0.95192 0.96934 0.97356 0.98897 1.00706 1.01623 1.02071 1.03514 1.05970 1.08141 1.10513 1.10810 1.13397 1.14250 1.16710 1.20782 1.23060 1.25923 1.31458 1.33416 1.39819 1.43184 1.45550 1.52802 1.79412 1.87631 2.20360 5.89368 5.91957 5.93399 8.85346 22.22041 22.41572 22.42322 22.51959 22.55550 22.57218 22.61602 22.65392 22.70665 22.77562 31.43982 31.50711 31.52839 52.91862 52.95187 53.07900 217.76006 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 Cl F F F N N N C C C C C C C C C C H H H H H H H H H -0.025421 -0.169844 -0.160023 -0.160019 -0.223818 -0.050703 -0.620630 -0.377323 -0.567218 0.462295 0.157309 -0.550275 0.450978 -0.380388 -0.310330 -0.189038 0.261349 0.241708 0.241856 0.253223 0.254521 0.309726 0.240967 0.250799 0.324856 0.335443 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 Cl F F F N N N C C C C C C C C C C -0.025421 -0.169844 -0.160023 -0.160019 -0.223818 -0.050703 0.039669 0.106242 -0.059474 0.462295 0.157309 -0.240549 0.450978 -0.139421 -0.310330 0.061761 0.261349 0.00000 -4.32590662e+00 -1.06227614e+00 2.83789122e-02 2.57429162e+02 -2.37508289e+01 1.41978505e+02 -4.41485015e-02 2.57899024e-02 6.94994038e+01 -0.0017 -0.0011 -0.0008 1.8294 2.5270 10.5927 26.0490 47.3423 58.7102 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 26.0082 47.2592 58.6481 76.3745 85.0550 115.1865 141.0126 153.7112 206.6846 229.2900 261.7276 281.1192 282.1821 320.0712 331.5544 347.9862 396.6801 434.8982 450.6312 466.3101 487.2116 487.4825 506.9560 565.4023 613.2176 616.5550 643.9902 673.8355 706.3409 749.2723 799.1647 825.6564 834.8089 871.9917 904.3417 935.6689 972.1401 989.4060 993.8206 1004.7560 1014.9059 1047.0458 1062.1794 1097.4620 1110.6524 1150.1181 1156.1935 1221.1483 1242.0582 1259.6651 1263.5898 1318.4622 1372.5668 1378.5245 1414.7686 1448.4063 1464.5940 1490.3887 1499.9925 1565.6914 1608.3158 1628.3161 1657.8547 2969.6281 3008.2369 3018.1449 3064.8626 3149.0260 3169.8956 3200.6647 3566.2927 3715.3446 6.7788 10.1363 3.9141 2.3373 6.7364 4.6228 7.0837 17.3396 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