Gaussian 09 GINC-KIMIK2062 CBGUSER 000140626 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,7,8,13,14,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s5;s6;s3s7;s4s8s13;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5099.inp" -scrdir="/scratch/" chk=000140626.chk nprocshared=4 mem=3GB #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 000140626 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 20 7 8 13 14 7 9 11 8 10 12 13 14 15 21 16 22 17 23 18 24 14 19 25 20 26 19 27 20 28 29 30 1.2348 1.2219 1.2205 1.2206 1.4541 1.3948 1.3948 1.4774 1.3834 1.3833 1.5078 1.4957 1.3949 1.086 1.3949 1.0852 1.3949 1.0868 1.3948 1.0862 1.5038 1.3947 1.0861 1.3948 1.0862 1.395 1.0861 1.395 1.0861 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 1 1 5 2 2 6 5 5 15 6 6 16 5 5 17 6 6 18 3 3 7 4 4 8 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 11 11 10 12 12 5 13 13 6 14 14 15 21 21 16 22 22 17 23 23 18 24 24 7 14 14 8 13 13 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 120.0143 119.9943 119.9915 119.1732 119.1646 121.6622 124.1916 114.8243 120.9762 123.2719 116.4851 120.234 120.009 122.071 117.92 119.1707 122.7992 118.0301 120.0054 121.1996 118.795 119.1731 121.8602 118.9668 117.8757 119.1525 122.9668 117.8342 119.1422 123.0017 119.9966 120.0262 119.9772 119.9991 120.0223 119.9786 119.9974 120.0162 119.9864 119.9968 120.0199 119.9833 120.0001 120.0047 119.9952 119.9982 120.0013 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 2 2 6 6 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 3 3 7 7 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 1 13 1 13 15 21 15 21 17 23 17 23 2 14 2 14 16 22 16 22 18 24 18 24 3 14 3 14 4 13 4 13 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 4 8 4 8 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 30 -178.9135 0.0098 1.0859 -179.9908 -179.9894 -0.0052 0.0112 179.9954 179.9867 0.0269 -0.0139 -179.9736 178.8683 0.0005 -1.1179 -179.9857 -179.9878 0.0246 -0.002 -179.9896 179.9852 -0.0038 -0.0006 -179.9896 90.0029 -90.8158 -89.0159 90.1654 90.0027 -88.2732 -91.0549 90.6693 -0.0028 179.9812 -179.9876 -0.0036 0.001 179.9907 179.9892 -0.021 0.008 -179.977 179.9688 -0.0162 0.0042 -179.9992 179.9935 -0.01 0.002 178.2563 -179.1694 -0.915 -0.003 179.9967 -179.9871 0.0127 0.0026 179.9977 -179.9872 0.008 0.0004 -179.9993 179.9854 -0.0143 -0.0052 179.9997 179.9982 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8716 LenP2D= 28587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.67D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00734 0.01046 0.01360 0.01914 0.01914 0.01968 0.02152 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02178 0.02194 0.02232 0.02238 0.02314 0.02941 0.03707 0.03927 0.04378 0.14707 0.15875 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16033 0.17978 0.21786 0.21987 0.21997 0.22005 0.22101 0.23004 0.23615 0.23898 0.24910 0.25000 0.25026 0.25288 0.25454 0.25892 0.26645 0.29458 0.31838 0.32605 0.35054 0.35185 0.35255 0.35258 0.35265 0.35267 0.35271 0.35278 0.35319 0.35399 0.35636 0.37830 0.42276 0.42418 0.42504 0.43002 0.46251 0.46480 0.46486 0.46495 0.46602 0.47018 0.48111 0.49972 0.83576 0.90800 0.95375 0.95569 RFO step: Lambda=-1.58754641D-06. 1 2 3 0.00316067 0.00000658 0.00000000 0.00000276 0.00000159 0.00000159 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.41506 2.41528 2.36456 2.36448 2.78781 2.69222 2.69320 2.78781 2.69229 2.69320 2.89853 2.89839 2.66375 2.06523 2.66374 2.06526 2.65683 2.06948 2.65683 2.06948 2.96383 2.67387 2.06911 2.67388 2.06912 2.67977 2.06938 2.67977 2.06938 2.07080 2.07080 2.13019 2.06325 2.08968 2.13025 2.06325 2.08962 2.16326 1.96628 2.15299 2.16324 1.96638 2.15316 2.09000 2.09467 2.09850 2.09002 2.09465 2.09849 2.09751 2.06841 2.11727 2.09755 2.06836 2.11727 2.19908 2.12110 1.94900 2.19928 2.12129 1.94899 2.09847 2.09103 2.09368 2.09848 2.09102 2.09368 2.09244 2.09609 2.09465 2.09244 2.09608 2.09467 2.09826 2.09265 2.09227 2.09825 2.09264 2.09229 3.09526 -0.08809 -0.03351 3.06633 -3.12994 0.01794 -0.00136 -3.13667 3.13209 -0.00803 0.00301 -3.13711 3.09212 -0.08233 -0.03666 3.07208 -3.13020 0.01781 -0.00160 -3.13678 3.13229 -0.00796 0.00320 -3.13705 2.53226 -0.43129 -0.57180 2.74784 2.53798 -0.42801 -0.57408 2.74312 -0.00133 3.14131 3.13395 -0.00658 -0.00112 3.14143 3.13405 -0.00660 -0.00195 3.14075 3.13813 -0.00235 -0.00205 3.14063 3.13815 -0.00235 -0.62348 2.35152 2.34921 -0.95898 0.00242 -3.14121 -3.14024 -0.00067 0.00228 -3.14134 -3.14027 -0.00070 -0.00076 -3.14032 3.13972 0.00016 -0.00068 -3.14025 3.13982 0.00026 -0.00039 -0.00047 -0.00030 -0.00023 0.00000 -0.00004 -0.00003 -0.00001 -0.00006 -0.00001 0.00002 0.00006 -0.00001 -0.00006 -0.00001 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 0.00013 -0.00006 -0.00001 -0.00006 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00009 -0.00008 -0.00002 0.00009 -0.00008 -0.00001 0.00004 -0.00015 0.00011 0.00000 -0.00008 0.00008 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00003 0.00009 -0.00001 -0.00007 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00010 -0.00010 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00010 -0.00008 0.00000 -0.00015 -0.00002 0.00003 0.00016 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00010 -0.00002 0.00002 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 -0.00002 0.00001 -0.00013 -0.00005 -0.00015 0.00004 -0.00009 -0.00021 -0.00031 -0.00040 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00005 0.00003 -0.00006 -0.00058 -0.00005 -0.00003 -0.00005 -0.00003 -0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00013 0.00014 -0.00002 -0.00022 0.00013 0.00009 -0.00002 -0.00002 0.00014 -0.00025 0.00005 0.00008 0.00005 0.00009 -0.00014 -0.00001 0.00010 -0.00010 -0.00001 0.00022 -0.00021 -0.00008 0.00028 -0.00020 -0.00070 -0.00024 0.00079 -0.00061 -0.00039 0.00050 -0.00004 0.00004 0.00000 -0.00004 0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00004 -0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00145 0.00219 -0.00149 0.00215 -0.00010 0.00000 -0.00005 0.00005 0.00007 0.00002 0.00003 -0.00003 0.00267 -0.00087 0.00257 -0.00096 0.00008 0.00007 0.00018 0.00016 -0.00008 0.00001 -0.00016 -0.00008 0.00119 0.00213 -0.00208 -0.00114 -0.00340 -0.00036 -0.00021 0.00283 0.00006 0.00008 -0.00004 -0.00001 -0.00008 -0.00003 -0.00006 -0.00002 -0.00002 0.00000 0.00004 0.00005 0.00005 0.00008 -0.00003 -0.00001 0.00353 0.00062 0.00258 -0.00033 -0.00004 -0.00002 -0.00007 -0.00004 -0.00003 0.00002 -0.00008 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00005 0.00000 0.00002 -0.00003 -0.00053 -0.00068 -0.00029 -0.00028 0.00019 -0.00002 0.00012 0.00003 -0.00003 0.00019 0.00046 0.00061 -0.00001 -0.00015 -0.00003 -0.00018 -0.00009 0.00003 -0.00011 0.00005 0.00098 -0.00008 0.00000 -0.00008 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00057 -0.00050 -0.00007 0.00069 -0.00051 -0.00018 0.00014 -0.00050 0.00036 0.00032 -0.00067 0.00030 -0.00004 0.00008 -0.00004 0.00001 0.00010 -0.00011 0.00009 -0.00027 0.00018 0.00016 -0.00034 0.00018 0.00062 0.00012 -0.00082 0.00037 0.00006 -0.00057 0.00008 -0.00001 -0.00007 0.00010 -0.00004 -0.00006 -0.00006 0.00014 -0.00007 -0.00007 0.00012 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00120 -0.00130 -0.00084 -0.00093 0.00039 0.00017 0.00001 -0.00020 -0.00028 -0.00016 0.00008 0.00019 -0.00093 -0.00309 -0.00056 -0.00273 0.00031 0.00010 -0.00006 -0.00027 -0.00026 -0.00015 0.00009 0.00021 0.00043 0.00096 0.00050 0.00103 -0.00069 0.00026 0.00124 0.00219 -0.00012 -0.00014 0.00009 0.00007 -0.00009 -0.00010 0.00012 0.00011 -0.00006 0.00005 -0.00017 -0.00006 0.00003 0.00009 -0.00009 -0.00003 -0.00036 -0.00122 -0.00080 -0.00166 0.00014 -0.00003 0.00017 -0.00001 0.00021 -0.00003 0.00022 -0.00002 -0.00005 0.00012 -0.00016 0.00002 -0.00018 0.00006 -0.00024 0.00000 -0.00048 -0.00060 -0.00031 -0.00028 0.00006 -0.00007 -0.00003 0.00007 -0.00011 -0.00001 0.00015 0.00021 -0.00002 -0.00018 -0.00002 -0.00020 -0.00008 -0.00002 -0.00008 -0.00001 0.00041 -0.00013 -0.00003 -0.00013 -0.00003 -0.00008 -0.00004 -0.00008 -0.00004 -0.00004 -0.00004 0.00044 -0.00036 -0.00009 0.00046 -0.00038 -0.00009 0.00012 -0.00052 0.00050 0.00008 -0.00062 0.00039 0.00001 0.00016 -0.00017 0.00001 0.00020 -0.00020 0.00009 -0.00005 -0.00004 0.00008 -0.00006 -0.00003 -0.00008 -0.00012 -0.00003 -0.00024 -0.00032 -0.00007 0.00004 0.00003 -0.00007 0.00005 0.00002 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00009 -0.00006 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00265 0.00089 -0.00233 0.00121 0.00029 0.00017 -0.00004 -0.00015 -0.00020 -0.00015 0.00011 0.00016 0.00174 -0.00396 0.00202 -0.00369 0.00040 0.00017 0.00011 -0.00011 -0.00034 -0.00014 -0.00007 0.00012 0.00162 0.00309 -0.00158 -0.00010 -0.00409 -0.00010 0.00103 0.00501 -0.00007 -0.00006 0.00005 0.00006 -0.00017 -0.00013 0.00006 0.00010 -0.00007 0.00005 -0.00013 -0.00001 0.00008 0.00017 -0.00012 -0.00003 0.00317 -0.00060 0.00178 -0.00199 0.00010 -0.00005 0.00009 -0.00005 0.00017 -0.00001 0.00014 -0.00005 -0.00003 0.00012 -0.00015 0.00000 -0.00013 0.00005 -0.00022 -0.00004 2.41458 2.41468 2.36425 2.36420 2.78787 2.69215 2.69317 2.78788 2.69218 2.69318 2.89867 2.89860 2.66374 2.06506 2.66372 2.06506 2.65675 2.06946 2.65675 2.06947 2.96424 2.67374 2.06908 2.67375 2.06909 2.67970 2.06934 2.67969 2.06934 2.07076 2.07076 2.13063 2.06289 2.08958 2.13071 2.06287 2.08953 2.16339 1.96576 2.15349 2.16332 1.96576 2.15354 2.09001 2.09483 2.09833 2.09003 2.09485 2.09829 2.09759 2.06836 2.11723 2.09763 2.06830 2.11725 2.19900 2.12098 1.94897 2.19904 2.12097 1.94892 2.09851 2.09106 2.09362 2.09854 2.09104 2.09361 2.09241 2.09619 2.09458 2.09241 2.09617 2.09460 2.09825 2.09265 2.09228 2.09823 2.09267 2.09229 3.09261 -0.08720 -0.03584 3.06754 -3.12965 0.01811 -0.00140 -3.13682 3.13189 -0.00818 0.00312 -3.13695 3.09386 -0.08629 -0.03465 3.06839 -3.12980 0.01798 -0.00149 -3.13689 3.13195 -0.00810 0.00312 -3.13692 2.53387 -0.42820 -0.57338 2.74773 2.53389 -0.42811 -0.57305 2.74814 -0.00140 3.14126 3.13401 -0.00652 -0.00128 3.14130 3.13411 -0.00650 -0.00202 3.14080 3.13800 -0.00236 -0.00197 3.14079 3.13803 -0.00239 -0.62031 2.35092 2.35099 -0.96097 0.00251 -3.14126 -3.14014 -0.00073 0.00246 -3.14135 -3.14013 -0.00075 -0.00079 -3.14021 3.13957 0.00016 -0.00082 -3.14020 3.13961 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000466 0.000074 0.008164 0.003158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.595258e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 20 7 8 13 14 7 9 11 8 10 12 13 14 15 21 16 22 17 23 18 24 14 19 25 20 26 19 27 20 28 29 30 1.278 1.2781 1.2513 1.2512 1.4752 1.4247 1.4252 1.4752 1.4247 1.4252 1.5338 1.5338 1.4096 1.0929 1.4096 1.0929 1.4059 1.0951 1.4059 1.0951 1.5684 1.415 1.0949 1.415 1.0949 1.4181 1.0951 1.4181 1.0951 1.0958 1.0958 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 7 9 8 8 10 1 1 5 2 2 6 5 5 15 6 6 16 5 5 17 6 6 18 3 3 7 4 4 8 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 11 11 10 12 12 5 13 13 6 14 14 15 21 21 16 22 22 17 23 23 18 24 24 7 14 14 8 13 13 19 25 25 20 26 26 19 27 27 20 28 28 17 29 29 18 30 30 122.0509 118.2154 119.7297 122.0542 118.2155 119.7262 123.9458 112.6597 123.357 123.9445 112.6655 123.3668 119.7482 120.0157 120.2351 119.7494 120.0148 120.2348 120.1783 118.5111 121.3105 120.1807 118.5085 121.3108 125.9982 121.53 111.6694 126.0093 121.5411 111.6691 120.2337 119.8071 119.9592 120.2342 119.8069 119.9589 119.8883 120.0969 120.0148 119.8882 120.0963 120.0155 120.2216 119.8999 119.8784 120.221 119.8996 119.8793 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 9 9 11 11 7 7 11 11 7 7 9 9 10 10 12 12 8 8 12 12 8 8 10 10 1 1 5 5 2 2 6 6 5 5 21 21 6 6 22 22 5 5 23 23 6 6 24 24 3 3 7 7 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 9 9 9 9 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 1 13 1 13 15 21 15 21 17 23 17 23 2 14 2 14 16 22 16 22 18 24 18 24 3 14 3 14 4 13 4 13 19 25 19 25 20 26 20 26 19 27 19 27 20 28 20 28 4 8 4 8 17 29 17 29 18 30 18 30 15 29 15 29 16 30 16 177.3451 -5.0471 -1.9201 175.6877 -179.3325 1.0279 -0.0781 -179.7177 179.4555 -0.4603 0.1727 -179.7431 177.1654 -4.717 -2.1005 176.0171 -179.347 1.0205 -0.0919 -179.7243 179.4668 -0.4559 0.1832 -179.7395 145.0876 -24.711 -32.762 157.4394 145.4154 -24.5229 -32.8923 157.1693 -0.0765 179.9841 179.5624 -0.3771 -0.0641 179.9905 179.5676 -0.3779 -0.1117 179.9519 179.8017 -0.1346 -0.1175 179.9446 179.803 -0.1349 -35.7227 134.7322 134.5996 -54.9454 0.1384 -179.9779 -179.9222 -0.0386 0.1307 -179.9856 -179.924 -0.0402 -0.0436 -179.9273 179.8928 0.0091 -0.0392 -179.923 179.8987 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,7,8,13,14,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s5;s6;s3s7;s4s8s13;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.328926 0.000000 3.027137 4.366048 0.000000 4.384453 3.029243 2.692788 0.000000 2.378406 3.824615 3.265417 4.619616 0.000000 3.859268 2.378315 4.628646 3.276988 4.685186 0.000000 1.234751 3.615294 2.341781 3.735277 1.454064 3.820175 0.000000 3.645125 1.221890 3.724045 2.330657 3.808761 1.477382 3.139003 0.000000 3.614735 3.726868 3.432208 4.526832 1.394824 5.204075 2.467564 4.016093 0.000000 3.743619 3.596417 4.524051 3.432721 5.186482 1.383388 4.016252 2.467574 5.879699 0.000000 2.851445 4.772893 4.520509 5.932892 1.394844 5.458748 2.467333 4.823802 2.415819 5.956512 0.000000 4.801859 2.828077 5.924294 4.511942 5.441933 1.383322 4.816849 2.467409 5.950581 2.415854 5.990975 0.000000 2.315419 3.298703 1.220548 2.353523 2.577670 3.551486 1.507757 2.636058 2.929024 3.646225 3.850113 4.787490 0.000000 3.313436 2.315232 2.353594 1.220611 3.550674 2.577830 2.646196 1.495722 3.666668 2.906086 4.802924 3.832501 1.503804 0.000000 4.790681 4.615520 4.761282 5.788002 2.416113 6.329257 3.746678 5.149048 1.394936 7.128919 2.789724 6.890546 4.323565 4.974114 0.000000 4.627948 4.769931 5.786875 4.762559 6.309814 2.395916 5.147043 3.746602 7.127296 1.394850 6.894140 2.789670 4.952752 4.300540 8.336490 0.000000 4.244280 5.494858 5.596828 6.943176 2.416019 6.540169 3.746427 5.801036 2.789619 7.192302 1.394858 6.925355 4.993688 5.862162 2.415963 8.137934 0.000000 5.519129 4.220798 6.936721 5.590704 6.521335 2.395820 5.793383 3.746425 7.185797 2.789648 6.923850 1.394772 5.844193 4.973643 8.133481 2.415998 7.902888 0.000000 5.042236 5.427170 5.695734 6.881693 2.789831 6.921300 4.243895 5.939141 2.415880 7.707130 2.416042 7.331739 5.183770 5.933062 1.394729 8.786926 1.394983 8.459474 0.000000 5.444353 5.019267 6.878472 5.693688 6.901322 2.766503 5.933692 4.243885 7.702678 2.415880 7.332087 2.415973 5.912663 5.161449 8.784293 1.394781 8.461082 1.394999 9.126464 0.000000 3.953494 3.443993 2.929038 3.756879 2.175676 5.047611 2.719991 3.703142 1.086009 5.700092 3.413480 5.917996 2.572636 3.116011 2.131652 7.034591 3.875115 7.212215 3.385551 7.697298 0.000000 3.453464 3.937610 3.756158 2.932887 5.030459 2.172059 3.706987 2.717772 5.701676 1.085192 5.925873 3.412063 3.094237 2.549277 7.037217 2.132114 7.219972 3.874380 7.702665 3.385588 5.429291 0.000000 2.586092 5.264279 4.896297 6.350295 2.167355 5.496107 2.704923 5.137769 3.408702 5.826598 1.086842 5.979943 4.207340 5.180086 3.876392 6.590271 2.141795 6.726151 3.392713 7.005570 4.327845 5.828314 0.000000 5.294443 2.561783 6.336397 4.881533 5.479063 2.163252 5.126804 2.701744 5.816122 3.407005 5.976385 1.086200 5.165039 4.190789 6.582521 3.875743 6.724448 2.143048 7.001732 3.393258 5.815285 4.324047 6.091243 0.000000 5.738653 4.993853 5.268137 6.087131 3.400514 6.947386 4.619989 5.655714 2.154487 7.810687 3.875856 7.496782 4.940893 5.441139 1.086133 9.069855 3.400096 8.800870 2.153781 9.512482 2.447018 7.703537 4.962508 7.106562 0.000000 4.999073 5.719179 6.088926 5.272623 6.927992 3.382512 5.655541 4.619953 7.810457 2.154437 7.501447 3.875886 5.419357 4.918295 9.070994 1.086216 8.806208 3.400222 9.516047 2.153912 7.702623 2.448355 7.115443 4.961947 9.829702 0.000000 4.914390 6.383515 6.568459 7.950338 3.400308 7.286443 4.619535 6.684553 3.875681 7.913263 2.154253 7.553523 5.959520 6.835175 3.400051 8.743166 1.086062 8.418853 2.154048 8.976216 4.961131 7.998563 2.461691 7.339000 4.296792 9.391616 0.000000 6.408900 4.891546 7.943207 6.561115 7.268025 3.382277 6.675440 4.619597 7.905201 3.875738 7.549996 2.154238 6.818131 5.940627 8.737060 3.400100 8.416909 1.086090 8.972820 2.154052 7.989396 4.960428 7.338156 2.464213 9.384738 4.296927 8.848983 0.000000 6.109648 6.279711 6.717795 7.854612 3.875824 7.887711 5.329888 6.896833 3.400076 8.732693 3.400142 8.207294 6.241369 6.943037 2.153957 9.796719 2.154084 9.331301 1.085993 10.068930 4.276772 8.762710 4.286161 7.786552 2.480496 10.551307 2.480707 9.772265 0.000000 6.294057 6.086670 7.852523 6.716707 7.867243 3.852636 6.891053 5.330018 8.727917 3.400165 8.206770 3.400236 6.922243 6.218951 9.793632 2.154083 9.332055 2.154271 10.068257 1.086133 8.757338 4.277233 7.789155 4.287392 10.547399 2.480626 9.774724 2.480844 10.997478 0.000000 0.5884512 0.2188589 0.1998824 -10.02155 -10.01174 -10.01160 -9.93781 -9.93485 -9.93336 -9.93195 -9.93045 -9.92956 -9.92945 -9.92747 -9.92717 -9.92649 -9.92564 -9.92530 -1.04104 -1.01769 -1.00189 -0.99313 -0.81683 -0.81677 -0.73415 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85912 0.97849 0.86775 1.15953 1.17539 1.03914 0.35268 0.37433 0.24225 1.13250 0.85914 0.97776 0.86166 1.16500 1.17791 1.04152 0.34846 0.36630 0.24086 1.13255 0.85906 0.98690 0.85697 1.12680 1.15602 1.08251 0.34364 0.22494 0.32730 1.13255 0.85906 0.98689 0.85739 1.11594 1.15750 1.09178 0.34050 0.22638 0.32861 1.17427 0.81380 0.75827 0.39715 0.87158 0.89454 0.88830 0.01050 -0.06067 -0.09547 1.17428 0.81379 0.75840 0.39529 0.86949 0.89605 0.88862 0.01699 -0.06143 -0.09372 1.17450 0.81358 0.79465 0.34818 0.85936 0.84189 0.82213 0.08979 0.12127 0.08484 1.17449 0.81357 0.79536 0.34366 0.86024 0.84656 0.81897 0.09146 0.11841 0.08950 1.17436 0.81392 0.75665 0.56100 0.86838 0.89411 0.86582 0.09475 0.18527 0.09583 1.17434 0.81392 0.75599 0.55682 0.86996 0.89675 0.87033 0.09390 0.18446 0.09311 1.17436 0.81397 0.75569 0.54532 0.86624 0.87358 0.88669 0.12030 0.12901 0.20122 1.17434 0.81397 0.75489 0.54281 0.86820 0.87793 0.88876 0.11959 0.12606 0.20186 1.17452 0.81355 0.79931 0.38596 0.82114 0.90269 0.78967 0.11632 0.05593 0.13905 1.17452 0.81354 0.80022 0.38250 0.81455 0.90554 0.79829 0.12101 0.05432 0.13358 1.17437 0.81408 0.75614 0.51898 0.86804 0.87550 0.88480 0.10114 0.06856 0.18659 1.17437 0.81407 0.75616 0.51942 0.86755 0.87611 0.88388 0.10287 0.06899 0.18857 1.17438 0.81409 0.75605 0.52427 0.86632 0.89358 0.86680 0.08422 0.18045 0.06836 1.17438 0.81409 0.75617 0.52408 0.86587 0.89389 0.86610 0.08469 0.18206 0.06900 1.17441 0.81407 0.76166 0.52086 0.87618 0.87278 0.86359 0.17849 0.07925 0.08377 1.17441 0.81408 0.76112 0.51914 0.87646 0.87405 0.86369 0.17952 0.07922 0.08585 0.51894 0.23268 0.51911 0.23145 0.51448 0.20653 0.51439 0.20529 0.51857 0.23757 0.51882 0.23802 0.51905 0.23731 0.51933 0.23764 0.51910 0.23574 0.51909 0.23655 0.1529 4.7076 0.0718 4.7107 -83.5753 -118.4747 -119.4811 0.3027 10.1130 -0.0489 23.6018 -11.2977 -12.3041 0.3027 10.1130 -0.0489 3.8659 56.1847 1.0454 0.2610 62.7796 0.3941 0.1741 0.7421 -0.2600 -23.0848 -4823.4841 -1542.5462 -927.3371 6.0350 240.1515 1.2532 0.7608 3.2496 -0.2282 -978.9203 -958.4940 -376.1405 -0.1968 -17.3813 0.1494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,7,8,13,14,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s5;s6;s3s7;s4s8s13;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.161670 0.000000 3.464147 3.626018 0.000000 3.624666 3.465415 2.950703 0.000000 2.432120 3.747335 3.151886 4.999926 0.000000 3.746036 2.432208 5.000341 3.152663 5.468922 0.000000 1.277993 2.903973 2.484841 3.617154 1.475245 4.220407 0.000000 2.906575 1.278110 3.617731 2.484861 4.223090 1.475246 3.004255 0.000000 3.716475 4.238749 3.071940 5.540337 1.424661 6.298234 2.537057 4.913441 0.000000 4.237466 3.716592 5.540110 3.071895 6.297885 1.424699 4.911461 2.537132 7.217388 0.000000 2.869632 4.661291 4.526920 6.096610 1.425178 6.160114 2.489084 5.121268 2.464665 6.953956 0.000000 4.657782 2.869722 6.097553 4.528597 6.158718 1.425179 5.116594 2.489088 6.953581 2.464655 6.699968 0.000000 2.344419 2.678737 1.251271 2.465472 2.649037 3.937521 1.533834 2.566856 3.077489 4.542861 3.921972 5.026935 0.000000 2.679536 2.344529 2.465375 1.251230 3.938340 2.649097 2.566920 1.533764 4.543511 3.077509 5.028188 3.922151 1.568392 0.000000 4.882253 5.422756 4.400734 6.949758 2.451432 7.561904 3.817323 6.214341 1.409598 8.536467 2.830880 8.090547 4.486594 5.943568 0.000000 5.419655 4.882344 6.949571 4.401214 7.560244 2.451475 6.211063 3.817385 8.535654 1.409592 8.089178 2.830867 5.942578 4.486663 9.820408 0.000000 4.274816 5.758152 5.511616 7.397713 2.454034 7.446766 3.785804 6.378749 2.838518 8.314226 1.405935 7.873971 5.100390 6.319420 2.456209 9.434730 0.000000 5.753326 4.274888 7.398495 5.513418 7.444212 2.454064 6.373329 3.785826 8.313075 2.838516 7.872213 1.405935 6.317968 5.100589 9.435160 2.456203 9.049853 0.000000 5.107087 6.083021 5.460024 7.765800 2.829005 8.068160 4.303609 6.848206 2.449008 9.022951 2.444294 8.503394 5.328229 6.705859 1.414952 10.225254 1.418076 9.770270 0.000000 6.078398 5.107172 7.766098 5.461352 8.065548 2.829055 6.843409 4.303662 9.021646 2.449012 8.501096 2.444294 6.704524 5.328389 10.225104 1.414954 9.769336 1.418075 10.565142 0.000000 4.046015 4.053150 2.377124 5.070586 2.186721 6.155097 2.771031 4.697525 1.092875 7.057725 3.455673 6.885481 2.716895 4.182711 2.175498 8.421241 3.931378 8.276136 3.440368 8.959774 0.000000 4.053936 4.046150 5.069826 2.375466 6.155805 2.186757 4.697500 2.771127 7.058263 1.092889 6.886789 3.455680 4.182597 2.716804 8.422214 2.175501 8.277746 3.931389 8.961213 3.440381 6.847314 0.000000 2.520755 4.776469 4.999381 6.067619 2.172650 5.872727 2.666866 5.045062 3.447241 6.543503 1.095123 6.397153 4.197969 5.040632 3.925729 7.573058 2.185453 7.447510 3.446606 7.981090 4.347835 6.501668 0.000000 4.773151 2.520807 6.068985 5.001280 5.871564 2.172620 5.040101 2.666822 6.543375 3.447228 6.397879 1.095122 5.039348 4.198151 7.575095 3.925715 7.450343 2.185457 7.984434 3.446607 6.500235 4.347836 6.212181 0.000000 5.848221 6.059726 4.825372 7.548574 3.444210 8.305612 4.705550 6.911257 2.172610 9.312640 3.925794 8.818533 5.129753 6.600931 1.094928 10.621227 3.447395 10.190416 2.179062 11.018662 2.504198 9.187100 5.020654 8.251658 0.000000 6.056906 5.848310 7.548038 4.825370 8.303907 3.444252 6.908496 4.705619 9.311709 2.172603 8.816781 3.925782 6.600059 5.129782 10.620819 1.094929 10.189329 3.447391 11.018164 2.179062 9.186239 2.504191 8.249268 5.020642 11.434654 0.000000 4.934861 6.585091 6.541525 8.268596 3.447739 8.119422 4.660524 7.171820 3.933573 8.949659 2.172542 8.464261 6.061383 7.193036 3.447412 9.983046 1.095071 9.551472 2.182592 10.260266 5.026435 8.951806 2.524211 8.047969 4.350431 10.716922 0.000000 6.579559 4.934899 8.269610 6.543626 8.116273 3.447755 7.165657 4.660523 8.948166 3.933569 8.461871 2.172534 7.191416 6.061600 9.983330 3.447412 9.551080 1.095069 10.261048 2.182597 8.949892 5.026445 8.044294 2.524205 10.718028 4.350435 9.996036 0.000000 6.180356 7.084863 6.466001 8.847785 3.924825 9.111788 5.399369 7.902840 3.439998 10.093899 3.435832 9.482822 6.400610 7.789628 2.179163 11.279081 2.181743 10.736349 1.095821 11.574222 4.343512 10.051466 4.353893 8.910125 2.507992 12.083766 2.511752 11.173953 0.000000 7.079606 6.180434 8.848045 6.467403 9.108561 3.924876 7.897613 5.399422 10.092181 3.439996 9.479593 3.435838 7.788181 6.400776 11.278444 2.179161 10.734462 2.181753 11.573497 1.095821 10.049839 4.343516 8.905651 4.353904 12.083926 2.507984 11.172048 2.511777 12.569623 0.000000 0.7665927 0.1708212 0.1550340 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8435 LenP2D= 27481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -914.984232033785 -915.081339529371 -0.097107495586 -915.278945502076 -0.197605972705 -914.722446651779 0.556498850298 -915.307781467226 -0.585334815448 -915.230128405732 0.077653061494 -915.363801673601 -0.133673267869 -915.365574427415 -0.001772753813 -915.365760177409 -0.000185749994 -915.365808536459 -0.000048359050 -915.365812428007 -0.000003891548 -915.365320976601 0.000491451406 -915.365321314020 -0.000000337419 -915.365321720413 -0.000000406393 -915.365322798252 -0.000001077839 -915.365322921198 -0.000000122946 -915.365322928487 -0.000000007289 -915.365322929812 -0.000000001325 -915.365322930117 -0.000000000305 -915.365322930101 0.000000000015 -915.365322930107 -0.000000000006 -915.365322930 21 9.125515465407e+02 -4.957644558208e+03 1.719446615553e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.01449845e-02 1.85212438e+00 2.82304525e-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 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.025572027 0.018592300 -0.042657081 0.035133360 0.023832172 0.056527306 0.016516272 -0.052817928 -0.021404649 -0.016659343 -0.053678594 0.021559941 -0.004568863 -0.007937445 -0.001146408 0.025292276 -0.020927006 0.012406548 0.004879924 -0.002944724 0.024704156 -0.024547284 0.003865878 -0.042627670 0.005634321 -0.008288042 0.014236378 -0.012077173 -0.008560123 -0.020448285 0.004602409 0.016411913 -0.010768433 -0.010029792 0.023050797 0.011140669 0.013874885 0.032396588 0.013424647 -0.010490188 0.027136696 -0.013534507 0.002932149 -0.006589218 0.009344724 -0.004243070 -0.006869550 -0.011066470 -0.000030950 0.008465281 -0.007542327 -0.001077390 0.010123731 0.007760219 0.010382887 0.004211440 0.006287994 -0.010338098 0.004170578 -0.006357624 -0.004146093 -0.005846128 0.000780692 0.004475245 -0.006102899 -0.000574204 -0.005521704 -0.001156645 -0.004636796 0.005864516 -0.001451619 0.004717822 0.002339825 -0.002497881 0.004799087 -0.002539801 -0.002316634 -0.004860292 0.002094739 0.005127507 -0.002641319 -0.002286467 0.005217288 0.002502096 0.005293137 0.002725728 0.002852410 -0.005187702 0.002656539 -0.002778625 0.056527306 0.016770672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.401070099609 -915.401237032855 -0.000166933246 -915.401199569410 0.000037463445 -915.401240937570 -0.000041368160 -915.401386999104 -0.000146061534 -915.401375911752 0.000011087352 -915.401387279144 -0.000011367392 -915.401387745417 -0.000000466273 -915.401387859763 -0.000000114345 -915.401387861210 -0.000000001447 -915.401387862396 -0.000000001186 -915.401387862510 -0.000000000114 -915.401387862514 -0.000000000004 -915.401387863 13 9.110167444891e+02 -4.866841523741e+03 1.675353249041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801762 -18.801756 -18.791407 -18.791390 -10.022776 -10.022708 -10.015678 -10.015661 -9.941943 -9.941910 -9.935578 -9.935557 -9.932140 -9.932134 -9.931123 -9.931105 -9.929757 -9.929738 -9.928740 -9.928725 -1.008646 -0.986912 -0.979895 -0.973547 -0.802070 -0.801861 -0.717521 -0.717450 -0.699648 -0.699174 -0.678227 -0.625842 -0.598642 -0.573497 -0.568833 -0.553647 -0.526913 -0.502184 -0.482393 -0.455522 -0.454311 -0.427562 -0.427052 -0.423365 -0.419418 -0.416108 -0.405793 -0.404366 -0.397831 -0.395206 -0.394533 -0.381331 -0.378311 -0.360556 -0.350698 -0.338555 -0.336234 -0.334278 -0.330368 -0.322757 -0.321836 -0.283664 -0.263829 -0.254855 -0.252759 -0.249982 -0.249915 -0.240927 -0.203779 -0.159160 -0.135252 -0.104432 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1.041778 1.042472 1.111980 1.114777 1.135035 1.157558 1.179067 1.182977 1.261668 1.278888 1.310857 1.312862 1.460627 1.463580 1.621198 1.640664 1.701948 1.715118 22.236716 22.358927 22.468049 22.482619 22.514087 22.530268 22.531999 22.544955 22.577299 22.578707 22.654931 22.659188 22.664306 22.674047 22.750901 22.752326 41.488291 41.493798 41.530973 41.539360 29.116394 29.116531 29.116773 29.116776 15.954110 15.952958 15.953454 15.954221 15.953329 15.953425 15.955984 15.956021 15.954109 15.954276 15.954331 15.954387 15.955633 15.955653 15.955342 15.955386 2.537714 2.719005 2.646713 2.722589 1.515388 1.516156 1.714353 1.674053 1.618126 1.622374 1.847950 1.781760 1.593182 1.486335 1.470041 1.638785 1.465810 1.185175 1.260062 1.478657 1.478825 1.710511 1.795806 2.079849 1.806766 1.409251 1.361564 1.770385 1.293911 1.217128 1.608919 2.033229 2.024070 1.433198 1.657089 1.396246 1.478929 1.584203 1.565836 1.428230 1.440017 2.356703 2.369993 1.481930 1.364268 1.178641 1.181167 2.311370 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2.795674 2.978668 2.966712 3.027850 2.877550 2.627601 2.630190 3.086424 2.924514 2.653558 2.599049 2.700230 2.786177 2.689607 2.750430 2.942866 2.923088 5.069272 5.098098 5.271038 5.210065 57.415689 57.408576 57.417141 57.415811 57.407694 57.404324 57.405551 57.378902 57.400220 57.399945 57.394590 57.395826 57.394093 57.395508 57.380158 57.380506 105.845664 105.843227 105.840272 105.842373 9.110167444891D+02 PT3808.900S 2017-07-13T13:44:47.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.181197 -0.171107 -0.096694 -0.096604 0.347723 0.342243 0.049809 0.047785 -0.310091 -0.309570 -0.366383 -0.368406 0.001846 0.001925 -0.248190 -0.251996 -0.228517 -0.230331 -0.225063 -0.227533 0.248374 0.249448 0.278998 0.280325 0.243859 0.243153 0.243637 0.243034 0.245159 0.244364 0.00000 -10.02271 -10.01568 -10.01566 -9.94194 -9.94191 -9.93558 -9.93556 -9.93214 -9.93213 -9.93112 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13258 0.85907 0.98016 0.88046 1.16874 1.14565 1.03110 0.34343 0.36433 0.29129 1.13258 0.85907 0.98015 0.88052 1.16795 1.14718 1.03033 0.34324 0.36419 0.29168 1.13259 0.85905 0.98438 0.87523 1.27900 1.12467 0.94477 0.36628 0.26628 0.31365 1.13259 0.85905 0.98435 0.87524 1.27902 1.12505 0.94445 0.36623 0.26617 0.31372 1.17434 0.81389 0.75370 0.44437 0.87656 0.87368 0.86524 -0.07837 -0.02809 -0.04885 1.17434 0.81389 0.75373 0.44412 0.87644 0.87452 0.86447 -0.07730 -0.03139 -0.04671 1.17462 0.81362 0.79159 0.42790 0.87784 0.82760 0.76268 0.04855 0.10687 0.12032 1.17462 0.81362 0.79154 0.42809 0.87743 0.82891 0.76180 0.04835 0.10636 0.12121 1.17441 0.81396 0.75790 0.58008 0.88733 0.87509 0.83646 0.05883 0.18722 0.14977 1.17441 0.81396 0.75790 0.58014 0.88665 0.87687 0.83535 0.05921 0.18720 0.14950 1.17441 0.81400 0.75624 0.56362 0.89923 0.84656 0.85453 0.10520 0.13682 0.20164 1.17441 0.81400 0.75625 0.56360 0.89869 0.84805 0.85357 0.10566 0.13596 0.20197 1.17470 0.81356 0.79520 0.44063 0.90432 0.85657 0.67837 0.08595 0.06946 0.15408 1.17470 0.81356 0.79520 0.44066 0.90436 0.85687 0.67808 0.08615 0.06955 0.15406 1.17440 0.81410 0.75491 0.53404 0.89300 0.85586 0.85926 0.08406 0.08377 0.18465 1.17440 0.81410 0.75491 0.53403 0.89256 0.85711 0.85844 0.08478 0.08203 0.18558 1.17441 0.81413 0.75543 0.53523 0.88709 0.87333 0.84718 0.03558 0.18476 0.11864 1.17441 0.81413 0.75543 0.53527 0.88659 0.87476 0.84626 0.03607 0.18407 0.11879 1.17446 0.81411 0.76177 0.53655 0.90538 0.84871 0.83142 0.15940 0.09467 0.08979 1.17446 0.81411 0.76177 0.53656 0.90474 0.85017 0.83059 0.15959 0.09292 0.09137 0.51135 0.21108 0.51132 0.21100 0.51037 0.21409 0.51037 0.21409 0.51452 0.24713 0.51452 0.24713 0.51473 0.24731 0.51473 0.24730 0.51479 0.24755 0.51479 0.24754 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.196820 -0.196882 -0.145895 -0.145871 0.353550 0.353905 0.048425 0.048072 -0.321047 -0.321185 -0.352250 -0.352154 0.027153 0.026811 -0.238047 -0.237946 -0.225785 -0.225780 -0.216269 -0.216288 0.277563 0.277681 0.275540 0.275544 0.238349 0.238356 0.237965 0.237971 0.237664 0.237672 0.00000 5.04679278e-04 1.63126740e+00 -4.05612849e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 4.1463 -0.0103 4.1463 -74.0244 -119.6042 -113.6183 -0.0173 6.2723 -0.0085 28.3912 -17.1885 -11.2027 -0.0173 6.2723 -0.0085 0.2268 33.4586 -0.4398 -0.4053 73.4844 -0.4704 0.0484 -12.5424 -0.2810 -20.4158 -6210.1517 -1388.2316 -589.3324 2.4693 161.3412 0.9999 1.9393 -157.6975 1.1013 -1322.0561 -1260.3465 -292.1644 -0.4270 -124.3899 1.0399 0 -915.4013879 5.878E-9 1.348E-4 21.1081863,-12.7792576,-8.3289287,-0.0128357,4.6632748,-0.0063439 C01 [X(C16H10O4)] 0.0005047 1.6312674 -0.0040561 @ 0.000123504 -0.000151163 0.000364460 -0.000321458 -0.000317470 -0.000209607 -0.000134236 0.000225455 -0.000165054 0.000138609 0.000131756 0.000187176 -0.000001671 -0.000007630 0.000106101 -0.000097513 -0.000151699 0.000034849 0.000073370 0.000052639 -0.000492595 0.000364427 0.000529062 0.000064223 -0.000041091 0.000013986 -0.000024588 0.000038151 -0.000021116 0.000059912 0.000006774 -0.000014322 0.000022608 -0.000026201 -0.000018585 0.000011795 0.000091631 -0.000162978 0.000328266 -0.000231785 -0.000196331 -0.000265733 0.000007631 0.000030415 -0.000013591 0.000005670 0.000045893 0.000004829 -0.000022051 -0.000010246 -0.000016896 0.000034572 -0.000004333 0.000002317 -0.000016286 -0.000027925 0.000008134 0.000008133 -0.000034593 -0.000009939 0.000042163 0.000048362 -0.000011170 -0.000047600 0.000051826 0.000015491 0.000007209 0.000000016 0.000006690 -0.000005660 0.000001351 -0.000007867 0.000000582 0.000010723 -0.000009773 0.000002907 0.000012613 0.000007259 0.000003621 -0.000013691 0.000018672 -0.000001615 -0.000010561 -0.000020580 -0.000016652 -0.000004994 -0.000000428 0.000014866 -0.000006462 0.000005037 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,7,8,13,14,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s5;s6;s3s7;s4s8s13;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000140626 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,7,8,13,14,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s5;s6;s3s7;s4s8s13;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29274.inp" -scrdir="/scratch/" chk=000140626-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 000140626 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000555 0.000142 0.038661 0.016607 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.852790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.0701599528 220 520 220 69 69 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,7,8,13,14,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s5;s6;s3s7;s4s8s13;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.161670 0.000000 3.464147 3.626018 0.000000 3.624666 3.465415 2.950704 0.000000 2.432119 3.747335 3.151886 4.999927 0.000000 3.746036 2.432209 5.000341 3.152663 5.468922 0.000000 1.277993 2.903974 2.484841 3.617154 1.475245 4.220407 0.000000 2.906576 1.278111 3.617731 2.484861 4.223090 1.475247 3.004255 0.000000 3.716475 4.238748 3.071940 5.540337 1.424660 6.298234 2.537056 4.913441 0.000000 4.237466 3.716592 5.540110 3.071895 6.297886 1.424699 4.911461 2.537133 7.217388 0.000000 2.869632 4.661291 4.526919 6.096610 1.425178 6.160115 2.489084 5.121268 2.464664 6.953957 0.000000 4.657781 2.869722 6.097553 4.528597 6.158718 1.425179 5.116594 2.489087 6.953580 2.464655 6.699969 0.000000 2.344419 2.678738 1.251271 2.465472 2.649037 3.937521 1.533834 2.566857 3.077489 4.542861 3.921972 5.026935 0.000000 2.679536 2.344530 2.465375 1.251230 3.938340 2.649097 2.566920 1.533764 4.543510 3.077510 5.028188 3.922151 1.568391 0.000000 4.882253 5.422756 4.400734 6.949759 2.451432 7.561905 3.817323 6.214341 1.409598 8.536467 2.830880 8.090547 4.486594 5.943567 0.000000 5.419656 4.882345 6.949571 4.401214 7.560245 2.451474 6.211063 3.817385 8.535654 1.409592 8.089179 2.830867 5.942577 4.486664 9.820408 0.000000 4.274816 5.758151 5.511615 7.397712 2.454034 7.446766 3.785804 6.378748 2.838518 8.314226 1.405934 7.873970 5.100390 6.319420 2.456209 9.434730 0.000000 5.753326 4.274888 7.398495 5.513417 7.444212 2.454064 6.373329 3.785826 8.313075 2.838515 7.872213 1.405936 6.317968 5.100589 9.435160 2.456204 9.049853 0.000000 5.107087 6.083021 5.460023 7.765801 2.829005 8.068161 4.303610 6.848206 2.449009 9.022951 2.444294 8.503394 5.328230 6.705859 1.414952 10.225254 1.418076 9.770271 0.000000 6.078398 5.107173 7.766098 5.461351 8.065548 2.829055 6.843409 4.303662 9.021646 2.449011 8.501096 2.444293 6.704523 5.328389 10.225103 1.414954 9.769335 1.418075 10.565142 0.000000 4.046015 4.053149 2.377125 5.070587 2.186721 6.155097 2.771031 4.697525 1.092875 7.057725 3.455673 6.885481 2.716896 4.182711 2.175498 8.421242 3.931377 8.276136 3.440368 8.959774 0.000000 4.053937 4.046151 5.069826 2.375466 6.155805 2.186757 4.697500 2.771127 7.058263 1.092889 6.886790 3.455679 4.182597 2.716804 8.422214 2.175501 8.277747 3.931389 8.961214 3.440381 6.847315 0.000000 2.520754 4.776469 4.999380 6.067619 2.172649 5.872727 2.666866 5.045062 3.447241 6.543503 1.095123 6.397153 4.197969 5.040632 3.925729 7.573058 2.185453 7.447510 3.446606 7.981090 4.347835 6.501668 0.000000 4.773151 2.520807 6.068985 5.001280 5.871564 2.172621 5.040101 2.666821 6.543374 3.447228 6.397879 1.095123 5.039348 4.198151 7.575095 3.925716 7.450342 2.185457 7.984434 3.446607 6.500235 4.347836 6.212180 0.000000 5.848220 6.059726 4.825372 7.548574 3.444210 8.305612 4.705550 6.911257 2.172610 9.312640 3.925793 8.818533 5.129753 6.600931 1.094927 10.621227 3.447395 10.190416 2.179062 11.018662 2.504198 9.187101 5.020654 8.251658 0.000000 6.056906 5.848311 7.548038 4.825370 8.303907 3.444252 6.908496 4.705619 9.311708 2.172603 8.816781 3.925782 6.600058 5.129782 10.620819 1.094929 10.189329 3.447391 11.018164 2.179063 9.186239 2.504191 8.249268 5.020643 11.434654 0.000000 4.934861 6.585091 6.541525 8.268596 3.447740 8.119423 4.660525 7.171821 3.933573 8.949659 2.172543 8.464261 6.061384 7.193037 3.447413 9.983047 1.095071 9.551472 2.182592 10.260266 5.026435 8.951807 2.524212 8.047970 4.350431 10.716922 0.000000 6.579559 4.934899 8.269610 6.543626 8.116273 3.447755 7.165657 4.660523 8.948166 3.933569 8.461871 2.172535 7.191416 6.061600 9.983329 3.447412 9.551080 1.095069 10.261048 2.182597 8.949892 5.026445 8.044294 2.524205 10.718028 4.350435 9.996036 0.000000 6.180356 7.084862 6.466000 8.847785 3.924825 9.111788 5.399369 7.902839 3.439998 10.093899 3.435832 9.482822 6.400610 7.789627 2.179163 11.279081 2.181743 10.736348 1.095821 11.574222 4.343511 10.051466 4.353893 8.910124 2.507991 12.083765 2.511752 11.173952 0.000000 7.079605 6.180434 8.848044 6.467402 9.108560 3.924875 7.897613 5.399421 10.092180 3.439995 9.479593 3.435838 7.788180 6.400776 11.278443 2.179161 10.734462 2.181752 11.573497 1.095820 10.049838 4.343515 8.905650 4.353904 12.083925 2.507984 11.172048 2.511777 12.569622 0.000000 C16H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.16879999999986 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,7,8,13,14,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:30O1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s1s5;s2s6;s5;s6;s5;s6;s3s7;s4s8s13;s9;s10;s11;s12;s15s17;s16s18;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7665927 0.1708212 0.1550340 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51810 LenC2= 8435 LenP2D= 27481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -915.046789800054 -915.129256734004 -0.082466933949 -915.324718773967 -0.195462039963 -914.894463813085 0.430254960881 -915.365448399233 -0.470984586148 -915.398735801977 -0.033287402744 -915.400909507852 -0.002173705875 -915.401207968006 -0.000298460154 -915.401227905169 -0.000019937163 -915.401407739043 -0.000179833874 -915.401405635915 0.000002103127 -915.401408226439 -0.000002590523 -915.401408149660 0.000000076779 -915.401408294440 -0.000000144781 -915.401408309941 -0.000000015501 -915.401408311410 -0.000000001469 -915.401408311455 -0.000000000045 -915.401408311481 -0.000000000025 -915.401408311477 0.000000000004 -915.401408311 19 9.110166746078e+02 -4.866841538930e+03 1.675353296058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906155. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.12D-14 1.08D-09 XBig12= 9.56D+02 1.55D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.12D-14 1.08D-09 XBig12= 2.90D+02 3.23D+00. 90 vectors produced by pass 2 Test12= 1.12D-14 1.08D-09 XBig12= 1.19D+00 1.09D-01. 90 vectors produced by pass 3 Test12= 1.12D-14 1.08D-09 XBig12= 1.25D-03 3.96D-03. 77 vectors produced by pass 4 Test12= 1.12D-14 1.08D-09 XBig12= 3.11D-07 4.27D-05. 18 vectors produced by pass 5 Test12= 1.12D-14 1.08D-09 XBig12= 2.47D-11 4.01D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.08D-09 XBig12= 3.66D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.049 -0.089 162.489 -31.759 0.024 127.246 561.341 -0.316 356.357 -124.805 0.073 299.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1932S 2017-07-13T13:53:10.000+02:00 -18.80176 -18.80175 -18.79140 -18.79139 -10.02278 -10.02271 -10.01568 -10.01566 -9.94194 -9.94191 -9.93558 -9.93556 -9.93214 -9.93213 -9.93113 -9.93111 -9.92976 -9.92974 -9.92874 -9.92873 -1.00865 -0.98691 -0.97989 -0.97355 -0.80208 -0.80187 -0.71752 -0.71745 -0.69965 -0.69917 -0.67823 -0.62584 -0.59864 -0.57350 -0.56883 -0.55365 -0.52691 -0.50219 -0.48240 -0.45552 -0.45431 -0.42756 -0.42705 -0.42337 -0.41942 -0.41611 -0.40579 -0.40436 -0.39783 -0.39520 -0.39453 -0.38133 -0.37831 -0.36056 -0.35070 -0.33855 -0.33623 -0.33428 -0.33037 -0.32276 -0.32184 -0.28366 -0.26383 -0.25485 -0.25276 -0.24998 -0.24991 -0.24093 -0.20378 -0.15916 -0.13525 -0.10443 -0.06448 -0.05870 -0.05727 -0.01761 0.00990 0.08298 0.08794 0.08900 0.09089 0.11385 0.11440 0.11613 0.11794 0.12534 0.13575 0.13861 0.14138 0.14911 0.16202 0.17358 0.18667 0.18835 0.19616 0.20166 0.20850 0.21420 0.22926 0.24031 0.24711 0.25386 0.25466 0.26245 0.26333 0.27749 0.27872 0.28590 0.29751 0.30216 0.30227 0.31411 0.31953 0.32859 0.33800 0.33840 0.34148 0.34317 0.34855 0.35048 0.35585 0.36030 0.37284 0.37700 0.37824 0.38101 0.38758 0.38799 0.39701 0.40198 0.40461 0.41037 0.42024 0.43610 0.44199 0.44496 0.44645 0.47118 0.47171 0.48773 0.49656 0.50343 0.51046 0.53111 0.54623 0.56235 0.56741 0.59182 0.59285 0.59877 0.60176 0.60871 0.61190 0.63731 0.64854 0.66120 0.67333 0.69874 0.70678 0.72240 0.72768 0.75484 0.75946 0.78452 0.81388 0.83610 0.84607 0.86864 0.87783 0.88989 0.89465 0.90298 0.92026 0.92525 0.94518 0.94950 0.96326 0.96924 1.00335 1.01270 1.03063 1.03238 1.04177 1.04247 1.11198 1.11477 1.13503 1.15757 1.17906 1.18297 1.26166 1.27888 1.31086 1.31286 1.46063 1.46359 1.62120 1.64066 1.70196 1.71513 22.23671 22.35892 22.46805 22.48262 22.51409 22.53027 22.53200 22.54496 22.57730 22.57870 22.65493 22.65919 22.66430 22.67405 22.75090 22.75232 41.48829 41.49380 41.53098 41.53937 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H -0.196822 -0.196888 -0.145907 -0.145884 0.353547 0.353903 0.048426 0.048080 -0.321003 -0.321131 -0.352280 -0.352201 0.027175 0.026835 -0.238079 -0.237983 -0.225750 -0.225746 -0.216276 -0.216293 0.277529 0.277644 0.275554 0.275563 0.238357 0.238367 0.237956 0.237962 0.237669 0.237676 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 19 20 O O O O C C C C C C C C C C C C C C C C -0.196822 -0.196888 -0.145907 -0.145884 0.353547 0.353903 0.048426 0.048080 -0.043474 -0.043487 -0.076727 -0.076638 0.027175 0.026835 0.000278 0.000384 0.012206 0.012216 0.021393 0.021383 0.00000 9.08047121e-04 -1.63124569e+00 1.59243939e-03 3.12048905e+02 -8.93144634e-02 1.62488967e+02 -3.17590941e+01 2.40441579e-02 1.27246180e+02 -10.8654 -4.1919 -0.0004 -0.0003 0.0007 4.1941 21.1614 23.5548 28.1469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1291 23.5393 28.1454 44.3104 44.5971 117.6511 130.6282 143.0172 150.9026 158.3426 217.9579 269.1917 274.6066 318.5016 338.2549 365.3541 396.3744 396.8067 414.4432 440.0313 458.3472 468.1663 566.3469 610.7179 610.7991 623.6476 661.4520 687.2225 687.2617 697.3394 711.7343 765.9024 789.1246 802.4518 813.3196 858.8589 859.1838 894.1139 953.7407 954.1599 988.5525 988.9160 994.6305 994.8655 1011.7887 1011.8261 1019.0578 1023.6749 1052.8162 1088.1897 1090.0242 1109.6126 1176.5475 1176.7027 1193.4128 1195.5300 1281.6860 1296.6393 1324.6854 1324.8758 1389.8833 1390.0707 1436.3303 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0.000000 0.170577e+09 8.231919 18.954695 0.609119e+07 6.784702 15.622354 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0023 -4.1462 0.0040 4.1462 -73.4593 -119.8751 -114.1839 -0.0015 -4.0792 0.0297 29.0468 -17.3690 -11.6778 -0.0015 -4.0792 0.0297 -0.1592 -45.2378 -0.0565 0.0782 -73.4169 -0.0899 0.0175 6.3193 0.0676 -25.1144 -6160.7863 -1393.3950 -574.1606 -0.3436 -289.9329 -0.1003 0.2097 -19.7417 -0.0404 -1337.2553 -1292.6246 -281.1394 0.3346 65.9375 -0.0485 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