Gaussian 09 GINC-KIMIK2069 CBGUSER 000138355 EM64L-G09RevD.01 11-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 304.12899999999985 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16s19;s17;s18s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7978.inp" -scrdir="/scratch/" chk=000138355.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 000138355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 6 7 8 9 10 11 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 9 10 11 12 9 10 11 12 15 16 17 18 14 15 17 16 18 19 20 21 22 20 23 24 22 25 26 1.2515 1.2516 1.2516 1.2516 1.2516 1.2516 1.2516 1.2515 1.4267 1.4266 1.4266 1.4267 1.4153 1.4043 1.4044 1.4044 1.4043 1.3951 1.3951 1.3951 1.3951 1.3916 1.0878 1.0879 1.3917 1.0879 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 2 2 6 3 3 7 4 4 8 14 14 15 13 13 16 9 9 13 10 10 14 11 11 13 12 12 14 15 15 20 16 16 19 17 17 22 18 18 21 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 21 21 21 22 22 22 5 15 15 6 16 16 7 17 17 8 18 18 15 17 17 16 18 18 13 19 19 14 20 20 13 21 21 14 22 22 20 23 23 19 24 24 22 25 25 21 26 26 122.5634 118.7166 118.72 122.5601 118.7215 118.7184 122.5582 118.7227 118.719 122.5721 118.7142 118.7137 119.2778 119.2733 121.449 119.2677 119.2778 121.4545 124.5499 114.7676 120.6824 124.5567 114.7645 120.6787 124.5623 114.7589 120.6788 124.5663 114.7569 120.6768 120.0398 121.1481 118.8121 120.0536 121.145 118.8014 120.0439 121.1506 118.8055 120.0495 121.1404 118.8101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 2 2 6 6 3 3 7 7 4 4 8 8 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 9 9 13 13 10 10 14 14 11 11 13 13 12 12 14 14 15 15 23 23 17 17 25 25 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 16 18 16 18 9 19 9 19 11 21 11 21 10 20 10 20 12 22 12 22 20 23 20 23 19 24 19 24 22 25 22 25 21 26 21 26 16 24 16 24 18 26 18 26 -89.9717 90.126 90.002 -89.9003 -89.9806 90.0472 90.0038 -89.9684 -89.9773 89.9858 90.0019 -90.035 -89.977 90.0452 90.0005 -89.9773 -0.0041 179.9953 -180.0 -0.0006 -179.8878 0.0091 0.108 -179.9951 179.9663 0.0052 -0.0295 -179.9905 -179.9663 0.0043 0.0343 -179.9951 -179.9762 0.0003 0.0232 179.9998 179.8922 -0.0779 -0.0143 -179.9844 179.9639 -0.022 -0.0094 -179.9953 -179.9744 0.0308 -0.0097 179.9954 179.974 -0.017 -0.0048 -179.9957 0.0143 -179.9994 179.9851 -0.0287 0.0094 -179.9994 -179.9956 -0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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= 9870 NPrTT= 53124 LenC2= 8646 LenP2D= 28998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.39D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00844 0.01339 0.01343 0.01915 0.01928 0.01943 0.01954 0.02007 0.02025 0.02068 0.02101 0.02164 0.02169 0.02170 0.02182 0.02255 0.05124 0.06204 0.08446 0.08912 0.10237 0.10882 0.15755 0.15990 0.15999 0.16003 0.16169 0.22126 0.22471 0.23430 0.23884 0.24055 0.24678 0.24836 0.24928 0.24981 0.24993 0.25041 0.25113 0.25196 0.25345 0.25454 0.31857 0.33024 0.35053 0.35059 0.35067 0.35168 0.36787 0.39916 0.41392 0.41519 0.41527 0.41916 0.43594 0.44930 0.45656 0.45793 0.45875 0.46673 0.48801 0.57698 0.64322 0.67637 0.76114 0.82655 0.82659 0.82678 0.82704 0.82803 0.82967 RFO step: Lambda=-9.16395159D-08. 1 2 0.00110707 0.00000083 0.00000043 0.00000015 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.43948 2.43961 2.43949 2.43959 2.42373 2.42360 2.42370 2.42362 2.82127 2.82107 2.82130 2.82103 2.74439 2.72380 2.72377 2.72376 2.72377 2.63073 2.63075 2.63074 2.63076 2.68016 2.06513 2.06513 2.68016 2.06513 2.06513 2.18392 2.03840 2.05736 2.18413 2.03806 2.05749 2.18396 2.03835 2.05737 2.18414 2.03805 2.05748 2.04813 2.04812 2.18693 2.04788 2.04789 2.18741 2.12909 2.01037 2.13494 2.12921 2.01020 2.13509 2.12908 2.01036 2.13494 2.12921 2.01022 2.13506 2.08685 2.08306 2.11323 2.08694 2.08310 2.11309 2.08685 2.08307 2.11322 2.08694 2.08310 2.11309 -0.55387 2.44869 2.67297 -0.60765 -0.55850 2.44492 2.66828 -0.61148 -0.55395 2.44854 2.67283 -0.60787 -0.55844 2.44496 2.66852 -0.61127 0.25103 -2.89062 -2.89047 0.25107 2.82070 -0.17194 -0.32099 2.96955 2.82069 -0.17187 -0.32080 2.96982 2.82315 -0.17039 -0.31839 2.97126 2.82304 -0.17047 -0.31861 2.97106 -3.00703 0.14476 -0.00498 -3.13638 -3.00943 0.14359 -0.00652 -3.13669 -3.00708 0.14479 -0.00511 -3.13642 -3.00939 0.14366 -0.00651 -3.13664 0.09719 -3.05604 -3.05479 0.07518 0.09727 -3.05599 -3.05478 0.07515 -0.00004 -0.00007 -0.00004 -0.00006 0.00003 0.00006 0.00003 0.00005 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00014 -0.00013 -0.00016 -0.00012 0.00015 0.00019 0.00017 0.00017 -0.00006 -0.00002 -0.00010 0.00000 -0.00004 0.00011 0.00010 0.00008 0.00007 -0.00004 -0.00004 -0.00005 -0.00004 0.00006 0.00000 -0.00003 0.00006 0.00000 -0.00002 0.00001 0.00002 -0.00002 -0.00009 0.00018 -0.00008 0.00005 -0.00002 -0.00002 -0.00006 0.00013 -0.00007 -0.00012 -0.00012 0.00023 0.00016 0.00015 -0.00032 0.00008 -0.00004 0.00000 -0.00010 0.00014 -0.00009 0.00002 0.00001 -0.00001 -0.00011 0.00014 -0.00008 0.00010 -0.00003 -0.00008 -0.00005 0.00010 -0.00005 0.00010 -0.00003 -0.00007 -0.00006 0.00012 -0.00007 -0.00066 -0.00044 -0.00071 -0.00049 0.00143 0.00099 0.00127 0.00083 -0.00042 -0.00028 -0.00048 -0.00033 0.00123 0.00085 0.00130 0.00092 -0.00007 -0.00003 -0.00001 0.00002 0.00062 0.00039 0.00056 0.00033 0.00045 0.00029 0.00051 0.00035 -0.00073 -0.00027 -0.00076 -0.00031 -0.00067 -0.00028 -0.00063 -0.00024 -0.00058 -0.00026 -0.00036 -0.00003 0.00073 0.00047 0.00028 0.00002 -0.00048 -0.00016 -0.00034 -0.00001 0.00060 0.00042 0.00022 0.00004 0.00002 0.00029 -0.00031 -0.00004 0.00008 0.00027 -0.00025 -0.00007 -0.00004 -0.00009 -0.00003 -0.00008 -0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00008 0.00002 0.00011 0.00006 -0.00010 -0.00006 -0.00005 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00007 0.00000 0.00002 -0.00007 0.00001 0.00002 0.00011 -0.00009 -0.00003 0.00003 0.00005 -0.00010 0.00002 0.00002 -0.00005 -0.00001 0.00010 -0.00007 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00009 0.00008 0.00013 -0.00016 0.00004 0.00010 -0.00016 0.00009 0.00012 -0.00017 0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00005 0.00006 -0.00101 -0.00098 -0.00090 -0.00087 0.00017 0.00023 0.00042 0.00048 -0.00129 -0.00105 -0.00110 -0.00087 0.00038 0.00039 0.00017 0.00019 -0.00010 -0.00005 -0.00030 -0.00025 0.00032 0.00031 0.00054 0.00052 0.00057 0.00034 0.00036 0.00012 -0.00019 -0.00024 -0.00025 -0.00030 -0.00015 -0.00016 -0.00010 -0.00010 -0.00021 0.00003 -0.00019 0.00006 0.00030 0.00019 0.00037 0.00026 -0.00028 -0.00015 -0.00004 0.00009 0.00044 0.00016 0.00046 0.00019 -0.00015 -0.00004 -0.00040 -0.00029 -0.00036 -0.00008 -0.00049 -0.00021 -0.00018 -0.00021 -0.00019 -0.00020 0.00012 0.00019 0.00014 0.00017 -0.00005 0.00007 -0.00007 0.00010 0.00002 0.00000 0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00012 -0.00007 -0.00005 -0.00007 0.00023 -0.00017 0.00007 0.00000 -0.00007 -0.00007 0.00023 -0.00014 -0.00015 -0.00014 0.00029 0.00015 0.00013 -0.00027 0.00009 -0.00014 0.00008 0.00003 -0.00002 -0.00005 0.00012 -0.00015 0.00008 0.00001 -0.00003 -0.00003 0.00007 -0.00001 -0.00007 -0.00006 0.00006 0.00000 0.00007 -0.00002 -0.00006 -0.00006 0.00007 -0.00001 -0.00167 -0.00142 -0.00161 -0.00136 0.00160 0.00122 0.00169 0.00131 -0.00171 -0.00133 -0.00158 -0.00120 0.00161 0.00125 0.00147 0.00111 -0.00016 -0.00008 -0.00031 -0.00022 0.00095 0.00070 0.00110 0.00085 0.00102 0.00063 0.00087 0.00048 -0.00092 -0.00051 -0.00101 -0.00060 -0.00082 -0.00043 -0.00073 -0.00034 -0.00079 -0.00022 -0.00055 0.00003 0.00103 0.00066 0.00065 0.00029 -0.00076 -0.00031 -0.00038 0.00008 0.00104 0.00058 0.00068 0.00022 -0.00013 0.00025 -0.00071 -0.00034 -0.00027 0.00019 -0.00074 -0.00027 2.43931 2.43940 2.43930 2.43939 2.42384 2.42379 2.42384 2.42379 2.82122 2.82113 2.82123 2.82113 2.74441 2.72380 2.72380 2.72380 2.72380 2.63072 2.63072 2.63071 2.63072 2.68015 2.06513 2.06512 2.68015 2.06513 2.06512 2.18403 2.03833 2.05731 2.18407 2.03829 2.05732 2.18403 2.03835 2.05729 2.18407 2.03828 2.05734 2.04798 2.04799 2.18722 2.04802 2.04802 2.18714 2.12917 2.01023 2.13502 2.12924 2.01018 2.13504 2.12920 2.01021 2.13502 2.12923 2.01019 2.13504 2.08692 2.08305 2.11316 2.08687 2.08317 2.11309 2.08692 2.08305 2.11316 2.08688 2.08317 2.11308 -0.55554 2.44727 2.67136 -0.60901 -0.55690 2.44614 2.66997 -0.61017 -0.55566 2.44721 2.67125 -0.60906 -0.55683 2.44620 2.66999 -0.61016 0.25086 -2.89070 -2.89078 0.25084 2.82165 -0.17124 -0.31989 2.97041 2.82171 -0.17124 -0.31994 2.97030 2.82223 -0.17091 -0.31940 2.97066 2.82222 -0.17090 -0.31934 2.97072 -3.00783 0.14454 -0.00553 -3.13635 -3.00840 0.14425 -0.00587 -3.13640 -3.00784 0.14448 -0.00548 -3.13634 -3.00835 0.14425 -0.00583 -3.13641 0.09706 -3.05579 -3.05549 0.07484 0.09700 -3.05580 -3.05552 0.07487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.005033 0.001107 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.623925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 9 10 11 12 9 10 11 12 15 16 17 18 14 15 17 16 18 19 20 21 22 20 23 24 22 25 26 1.2909 1.291 1.2909 1.291 1.2826 1.2825 1.2826 1.2825 1.493 1.4928 1.493 1.4928 1.4523 1.4414 1.4414 1.4414 1.4414 1.3921 1.3921 1.3921 1.3921 1.4183 1.0928 1.0928 1.4183 1.0928 1.0928 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 2 2 6 3 3 7 4 4 8 14 14 15 13 13 16 9 9 13 10 10 14 11 11 13 12 12 14 15 15 20 16 16 19 17 17 22 18 18 21 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 21 21 21 22 22 22 5 15 15 6 16 16 7 17 17 8 18 18 15 17 17 16 18 18 13 19 19 14 20 20 13 21 21 14 22 22 20 23 23 19 24 24 22 25 25 21 26 26 125.1292 116.792 117.8778 125.1415 116.772 117.8857 125.1317 116.7891 117.8786 125.1418 116.7717 117.8849 117.3491 117.3488 125.3021 117.3348 117.3355 125.3296 121.9877 115.1855 122.3232 121.995 115.1763 122.3314 121.9874 115.1853 122.3233 121.9949 115.1774 122.3301 119.5675 119.3506 121.0792 119.5726 119.3531 121.071 119.5677 119.3511 121.0785 119.5726 119.3527 121.0714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 5 2 2 6 6 3 3 7 7 4 4 8 8 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 9 9 13 13 10 10 14 14 11 11 13 13 12 12 14 14 15 15 23 23 17 17 25 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 16 18 16 18 9 19 9 19 11 21 11 21 10 20 10 20 12 22 12 22 20 23 20 23 19 24 19 24 22 25 22 25 21 26 21 26 16 24 16 24 18 26 18 -31.7346 140.2998 153.1501 -34.8156 -31.9999 140.0837 152.8813 -35.035 -31.7389 140.2912 153.1417 -34.8281 -31.9964 140.0857 152.8948 -35.0231 14.3829 -165.6203 -165.6116 14.3851 161.6145 -9.8513 -18.3915 170.1428 161.6135 -9.8477 -18.3805 170.1582 161.7543 -9.7629 -18.2422 170.2406 161.7484 -9.7673 -18.2552 170.2292 -172.2902 8.2941 -0.2854 -179.7011 -172.4279 8.2269 -0.3737 -179.7189 -172.2931 8.2958 -0.2925 -179.7037 -172.4255 8.2313 -0.3728 -179.716 5.5683 -175.0981 -175.0263 4.3073 5.5732 -175.0952 -175.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.12899999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16s19;s17;s18s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.172896 0.000000 3.573530 7.388213 0.000000 7.389749 3.574801 7.171808 0.000000 2.195204 6.826401 2.824201 7.707324 0.000000 6.828901 2.195300 7.707321 2.823701 7.170874 0.000000 2.821501 7.707735 2.195200 6.828500 3.578362 7.388372 0.000000 7.707695 2.823501 6.826600 2.195301 7.386798 3.578397 7.171771 0.000000 1.251533 6.325024 3.036559 6.904468 1.251571 6.325014 3.037650 6.903475 0.000000 6.326072 1.251619 6.903693 3.036831 6.323840 1.251635 6.904022 3.038438 5.629900 0.000000 3.035243 6.903952 1.251573 6.325304 3.038754 6.903819 1.251589 6.324440 2.712600 6.249315 0.000000 6.904688 3.036713 6.324583 1.251592 6.903259 3.038535 6.325428 1.251519 6.249538 2.713100 5.629900 0.000000 3.243338 4.492754 3.243522 4.492759 3.243618 4.492462 3.243653 4.492556 2.506076 3.774629 2.506099 3.774831 0.000000 4.493125 3.243522 4.492433 3.243537 4.492156 3.243650 4.492849 3.243640 3.774780 2.506069 3.774687 2.506208 1.415300 0.000000 2.306044 4.935663 3.497864 5.592525 2.306117 4.935001 3.497782 5.592410 1.426746 4.211250 2.946478 4.937953 1.404344 2.432956 0.000000 4.936467 2.306015 5.592210 3.497730 4.934438 2.305991 5.592632 3.498302 4.211444 1.426565 4.937796 2.946741 2.432906 1.404431 2.788700 0.000000 3.496593 5.592530 2.305991 4.935654 3.498470 5.592379 2.305960 4.935131 2.946303 4.937796 1.426565 4.211460 1.404393 2.432942 2.450000 3.712130 0.000000 5.592690 3.497524 4.935129 2.306009 5.592004 3.498264 4.935696 2.305943 4.937829 2.946517 4.211347 1.426683 2.432956 1.404344 3.712120 2.450100 2.788800 0.000000 3.105020 4.374943 4.834346 5.733527 3.103327 4.374044 4.834344 5.733744 2.376944 3.671980 4.341413 5.165779 2.432729 2.808617 1.395149 2.414017 3.723817 4.212889 0.000000 4.375818 3.104303 5.733216 4.834296 4.373379 3.103659 5.733503 4.834759 3.672105 2.376719 5.165417 4.341636 2.808394 2.432729 2.413880 1.395113 4.212716 3.723817 1.391600 0.000000 4.833338 5.733407 3.103750 4.374843 4.834741 5.733676 3.104100 4.374098 4.341238 5.165559 2.376675 3.672083 2.432728 2.808493 3.723779 4.212852 1.395149 2.414053 4.865400 5.060432 0.000000 5.733071 4.834082 4.374229 3.104166 5.733386 4.834710 4.374755 3.103577 5.165412 4.341413 3.671980 2.376717 2.808480 2.432629 4.212753 3.723817 2.414017 1.395113 5.060501 4.865300 1.391700 0.000000 3.150140 5.155530 5.388273 6.759803 3.148100 5.154582 5.388273 6.759937 2.581416 4.516557 5.003310 6.226836 3.424452 3.896283 2.167918 3.391840 4.614197 5.300605 1.087831 2.139876 5.842156 6.125879 0.000000 5.156686 3.149254 6.759510 5.388233 5.153802 3.148446 6.759785 5.388918 4.516737 2.581197 6.226542 5.003627 3.896147 3.424536 3.391763 2.167926 5.300518 4.614297 2.139832 1.087918 6.125910 5.842165 2.440000 0.000000 5.387012 6.759676 3.148718 5.155481 5.389050 6.759985 3.148996 5.154568 5.003216 6.226683 2.581214 4.516646 3.424566 3.896246 4.614289 5.300654 2.168018 3.391917 5.842274 6.125910 1.087918 2.139966 6.771900 7.198105 0.000000 6.759418 5.387925 5.154885 3.148996 6.759729 5.388828 5.155500 3.148245 6.226596 5.003373 4.516691 2.581040 3.896283 3.424452 5.300605 4.614293 3.391981 2.167918 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41.50745 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84239 -18.84237 -18.84237 -18.84237 -18.84237 -18.84236 -18.84236 -18.84235 -14.25913 -14.25913 -14.25911 -14.25911 -10.02671 -10.02671 -10.02669 -10.02666 -10.01724 -10.01693 -9.98700 -9.98698 -9.98662 -9.98661 -1.19632 -1.19630 -1.18911 -1.18910 -1.02257 -1.02256 -1.01848 -1.01844 -0.91945 -0.86601 -0.86056 -0.82188 -0.77892 -0.76901 -0.75216 -0.68883 -0.65398 -0.64621 -0.64170 -0.58346 -0.55761 -0.55370 -0.54282 -0.53420 -0.52660 -0.52385 -0.52254 -0.52214 -0.49572 -0.49030 -0.48875 -0.48729 -0.48496 -0.48402 -0.45842 -0.44715 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13274 0.85875 0.99521 0.92009 1.26197 1.02111 1.01571 0.36516 0.33513 0.21640 1.13274 0.85875 0.99522 0.92010 1.26237 1.02111 1.01525 0.36545 0.33515 0.21621 1.13274 0.85875 0.99521 0.92008 1.26251 1.02114 1.01513 0.36552 0.33515 0.21614 1.13274 0.85875 0.99522 0.92008 1.26226 1.02114 1.01536 0.36537 0.33516 0.21627 1.13274 0.85875 0.99522 0.92006 1.26300 1.02110 1.01466 0.36580 0.33511 0.21590 1.13274 0.85875 0.99523 0.92009 1.26255 1.02109 1.01505 0.36556 0.33513 0.21613 1.13274 0.85875 0.99523 0.92009 1.26239 1.02109 1.01526 0.36543 0.33509 0.21619 1.13274 0.85875 0.99522 0.92005 1.26279 1.02111 1.01489 0.36563 0.33510 0.21597 1.15950 0.83054 0.88954 0.63010 1.02096 0.99568 0.96199 0.17581 0.32096 0.07265 1.15950 0.83054 0.88953 0.63016 1.02097 0.99567 0.96198 0.17576 0.32095 0.07266 1.15950 0.83054 0.88954 0.63010 1.02099 0.99570 0.96199 0.17577 0.32096 0.07267 1.15950 0.83054 0.88954 0.63009 1.02097 0.99568 0.96199 0.17582 0.32092 0.07264 1.17418 0.81374 0.75316 0.43325 0.92410 0.92377 0.82633 -0.21235 0.03059 0.21897 1.17418 0.81374 0.75315 0.43328 0.92410 0.92376 0.82632 -0.21235 0.03060 0.21895 1.17420 0.81375 0.76624 0.28853 0.80869 0.96278 0.86180 -0.10013 -0.04998 0.18152 1.17420 0.81375 0.76624 0.28843 0.80874 0.96277 0.86184 -0.10019 -0.04995 0.18152 1.17420 0.81375 0.76624 0.28843 0.80875 0.96278 0.86182 -0.10019 -0.04995 0.18152 1.17420 0.81375 0.76624 0.28844 0.80874 0.96278 0.86181 -0.10015 -0.05004 0.18151 1.17433 0.81401 0.75648 0.55459 0.93410 0.94719 0.75807 0.06921 0.10494 0.21510 1.17433 0.81401 0.75647 0.55460 0.93411 0.94717 0.75807 0.06918 0.10487 0.21510 1.17433 0.81401 0.75647 0.55467 0.93406 0.94715 0.75805 0.06924 0.10490 0.21510 1.17433 0.81401 0.75647 0.55468 0.93407 0.94715 0.75805 0.06917 0.10483 0.21511 0.51090 0.20856 0.51087 0.20865 0.51086 0.20864 0.51085 0.20869 -0.0001 -0.0007 -0.0038 0.0039 -171.7143 -96.9024 -136.1831 -0.0029 -0.0057 0.0052 -36.7811 38.0309 -1.2498 -0.0029 -0.0057 0.0052 -0.0077 -0.0074 -0.0170 0.0136 -0.0047 -0.0047 0.0004 -0.0010 -0.0273 0.0446 -5423.5201 -1580.7246 -439.0701 -0.0366 0.0258 -0.0143 0.0359 -0.0187 -0.0035 -1125.0376 -975.4697 -438.1977 0.0291 -0.0774 0.0013 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 0 304.12899999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16s19;s17;s18s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070104 0.000000 2.863335 6.586647 0.000000 6.586654 2.863884 7.070004 0.000000 2.284064 7.194053 3.261150 7.412025 0.000000 7.192644 2.284189 7.411449 3.258653 6.971656 0.000000 3.261130 7.412075 2.284079 7.194001 4.828731 8.459962 0.000000 7.411517 3.258734 7.192630 2.284199 8.460000 4.825284 6.971671 0.000000 1.290919 6.448844 2.690507 6.396334 1.282582 6.430445 3.911374 7.352549 0.000000 6.448197 1.290984 6.395716 2.690354 6.430981 1.282513 7.352830 3.908945 5.753955 0.000000 2.690564 6.396375 1.290922 6.448794 3.911433 7.352527 1.282567 6.430452 2.970785 6.268573 0.000000 6.395792 2.690303 6.448144 1.290978 7.352834 3.908841 6.430998 1.282527 6.268579 2.969660 5.753954 0.000000 2.912489 4.238633 2.912453 4.238565 3.662112 4.849027 3.662076 4.849036 2.566387 3.843845 2.566383 3.843823 0.000000 4.237760 2.913346 4.237700 2.913305 4.849507 3.661277 4.849496 3.661311 3.843715 2.566366 3.843710 2.566353 1.452269 0.000000 2.373359 4.962244 2.961254 5.101920 2.380048 5.011747 4.244853 6.099593 1.492953 4.272149 3.091182 4.984472 1.441371 2.471835 0.000000 4.961825 2.373065 5.100104 2.963412 5.011730 2.379993 6.099750 4.243849 4.271941 1.492844 4.983866 3.091487 2.471633 1.441354 2.794750 0.000000 2.961366 5.101935 2.373338 4.962181 4.244922 6.099549 2.380058 5.011728 3.091216 4.984457 1.492968 4.272128 1.441357 2.471818 2.560511 3.763236 0.000000 5.100236 2.963355 4.961791 2.373039 6.099802 4.243761 5.011774 2.379977 4.983916 3.091462 4.271966 1.492824 2.471646 1.441359 3.763279 2.560816 2.794760 0.000000 3.501862 4.690475 4.157083 5.084210 2.781534 4.193054 5.629058 6.429704 2.436354 3.753425 4.446519 5.236897 2.482208 2.863004 1.392123 2.428667 3.821888 4.292774 0.000000 4.691093 3.500566 5.081055 4.160483 4.192503 2.782490 6.429798 5.628453 3.753428 2.436145 5.235776 4.447443 2.862712 2.482301 2.428594 1.392134 4.292390 3.822263 1.418279 0.000000 4.157288 5.084132 3.501810 4.690452 5.629149 6.429618 2.781617 4.192998 4.446596 5.236842 2.436366 3.753415 2.482199 2.862980 3.821911 4.292722 1.392126 2.428667 4.964147 5.153297 0.000000 5.081237 4.160390 4.691048 3.500565 6.429875 5.628361 4.192569 2.782424 5.235846 4.447399 3.753445 2.436145 2.862713 2.482291 4.292429 3.822241 2.428598 1.392136 5.153334 4.964318 1.418277 0.000000 3.758734 5.632911 4.634887 6.048760 2.445336 4.858647 6.247407 7.500824 2.599073 4.627086 5.098709 6.292144 3.463094 3.953599 2.150263 3.424324 4.703530 5.378597 1.092818 2.192254 5.930250 6.210732 0.000000 5.633739 3.756785 6.045417 4.638585 4.857900 2.447275 7.500797 6.246655 4.627122 2.598784 6.290918 5.099655 3.953331 3.463172 3.424249 2.150300 5.378232 4.703961 2.192166 1.092818 6.210774 5.930529 2.547391 0.000000 4.635125 6.048659 3.758691 5.632892 6.247519 7.500728 2.445475 4.858570 5.098803 6.292076 2.599091 4.627075 3.463087 3.953573 4.703553 5.378538 2.150271 3.424318 5.930243 6.210685 1.092817 2.192243 6.845719 7.274462 0.000000 6.045626 4.638445 5.633693 3.756818 7.500886 6.246546 4.857985 2.447156 6.291004 5.099600 4.627140 2.598797 3.953333 3.463165 5.378279 4.703945 3.424254 2.150298 6.210824 5.930538 2.192169 1.092819 7.274527 6.846146 2.547383 0.000000 0.4817616 0.2320797 0.1716896 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= 219 219 219 223 223 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 9870 NPrTT= 53124 LenC2= 8637 LenP2D= 28759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.95D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1201.56076860443 -1201.85159586900 -0.290827264569 -1202.34249359070 -0.490897721709 -1202.09390841992 0.248585170781 -1202.39756429795 -0.303655878026 -1202.42332363332 -0.025759335371 -1202.42765445166 -0.004330818344 -1202.42922581329 -0.001571361626 -1202.42931003020 -0.000084216910 -1202.42934608922 -0.000036059020 -1202.42934712087 -0.000001031648 -1202.42936347430 -0.000016353433 -1202.42934250836 0.000020965941 -1202.42936329340 -0.000020785046 -1202.42936431366 -0.000001020252 -1202.42936448552 -0.000000171867 -1202.42936454605 -0.000000060527 -1202.42936454702 -0.000000000971 -1202.42936454738 -0.000000000357 -1202.42936454772 -0.000000000346 -1202.42936454771 0.000000000016 -1202.42936455 21 1.199498416444e+03 -6.537507658281e+03 2.274777320112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.48139868e-05 -2.57205550e-04 -1.51328959e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.013438686 -0.006492603 -0.049542816 -0.013326715 -0.006503974 0.049463861 0.013322311 0.006527212 0.049534284 -0.013379864 0.006517716 -0.049472296 0.013238104 -0.006599234 0.049523514 -0.013275799 -0.006551219 -0.049444695 0.013322339 0.006561986 -0.049500164 -0.013341018 0.006565338 0.049546380 0.010613011 0.007245199 -0.000003998 -0.010793106 0.007235637 -0.000013381 0.010760208 -0.007250593 -0.000070781 -0.010626276 -0.007287231 -0.000051287 0.023326194 0.000037420 -0.000014619 -0.023342124 -0.000077967 -0.000021400 -0.031428096 -0.031716865 0.000067206 0.031548833 -0.031617451 -0.000017036 -0.031553549 0.031704523 0.000055186 0.031488249 0.031696843 -0.000001621 0.014924083 -0.000274687 0.000030582 -0.014936680 -0.000406184 -0.000050995 0.014839496 0.000350757 -0.000030712 -0.014866644 0.000412600 0.000005842 0.004334558 -0.002021430 0.000002160 -0.004316373 -0.001968017 0.000001214 0.004312803 0.001965461 0.000002592 -0.004282631 0.001946761 0.000002981 0.049546380 0.020283002 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.48749096588 -1202.48750891468 -0.000017948792 -1202.48750646523 0.000002449444 -1202.48750909868 -0.000002633450 -1202.48750922316 -0.000000124483 -1202.48750926475 -0.000000041590 -1202.48750926729 -0.000000002537 -1202.48750926823 -0.000000000934 -1202.48750926828 -0.000000000053 -1202.48750926830 -0.000000000025 -1202.48750927 10 1.197669118812e+03 -6.463763734613e+03 2.239458600098e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956341. IVT= 177290 IEndB= 177290 NGot= 402653184 MDV= 61701224 LenX= 61701224 LenY= 61648799 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.842718 -18.842712 -18.842664 -18.842656 -18.841214 -18.841211 -18.841190 -18.841186 -14.253485 -14.253482 -14.253468 -14.253463 -10.037160 -10.037147 -10.037127 -10.037097 -10.026241 -10.026023 -9.995569 -9.995551 -9.995270 -9.995270 -1.156449 -1.156381 -1.150346 -1.150298 -1.000301 -1.000240 -0.997477 -0.997432 -0.904094 -0.857589 -0.833759 -0.802004 -0.771725 -0.740131 -0.733705 -0.668005 -0.647681 -0.646601 -0.632171 -0.555800 -0.549773 -0.547277 -0.546354 -0.529691 -0.524324 -0.519378 -0.514248 -0.503621 -0.497058 -0.494027 -0.486888 -0.478866 -0.478510 -0.465739 -0.460454 -0.447965 -0.443759 -0.438053 -0.432571 -0.392822 -0.380907 -0.348409 -0.315127 -0.309820 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0.843687 0.851777 0.868078 0.880764 0.890166 0.899397 0.905180 0.926228 0.958477 0.962712 0.983016 1.036958 1.083229 1.088334 1.128593 1.144524 1.149427 1.169013 1.246419 1.266675 1.285807 1.334301 1.372676 1.414513 1.503089 1.559000 1.614423 1.626418 1.687751 1.699734 1.706995 1.734605 22.155900 22.429240 22.498429 22.530704 22.542776 22.574356 22.626932 22.645200 22.693009 22.703303 31.266044 31.287667 31.292305 31.303328 41.402505 41.412621 41.442365 41.446474 41.501371 41.507856 41.509015 41.522924 29.116327 29.116334 29.116329 29.116334 29.115922 29.116654 29.116015 29.116569 22.046864 22.046997 22.046953 22.047068 15.951558 15.952750 15.952270 15.956307 15.953198 15.953156 15.952356 15.954261 15.953105 15.953109 2.473365 2.474317 2.528738 2.528824 2.803256 2.805083 2.834654 2.834978 1.578850 1.639026 1.843067 1.962520 1.695909 2.020067 2.090181 1.934061 2.253669 2.044267 1.546946 2.580087 1.453918 1.808398 2.370152 2.270604 2.235846 1.600172 2.003892 1.938640 1.948152 1.820475 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2.321770 2.244801 2.250369 2.095593 2.385147 2.408726 2.372469 2.541912 2.574517 2.529782 2.449695 2.359641 2.573854 2.687447 2.834141 2.857072 2.480019 2.932342 2.640717 2.866597 2.959597 2.649899 2.850247 3.039706 2.987595 3.139021 3.208337 2.811247 2.678091 3.878725 3.799051 3.115985 3.926430 3.079425 3.743656 4.866319 4.870596 5.082362 5.056165 5.348193 5.343492 5.337547 5.357661 57.410580 57.405596 57.412941 57.410786 57.405301 57.405100 57.401419 57.401746 57.394452 57.378004 80.067058 80.070178 80.065116 80.068289 105.854102 105.852934 105.845515 105.845511 105.838323 105.840144 105.837617 105.838685 1.197669118812D+03 PT8439.300S 2017-07-11T16:17:03.000+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 O O O O O O O O N N N N C C C C C C C C C C H H H H -0.122280 -0.122347 -0.122365 -0.122352 -0.122326 -0.122320 -0.122250 -0.122252 -0.057715 -0.057729 -0.057738 -0.057684 0.114261 0.114277 0.292601 0.292661 0.292651 0.292705 -0.328014 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0.21394 0.22416 0.25088 0.25564 0.26347 0.26574 0.26962 0.28841 0.29147 0.29171 0.29346 0.31197 0.31361 0.32661 0.33144 0.34526 0.34843 0.35195 0.35616 0.36205 0.36891 0.37055 0.38778 0.41978 0.42988 0.44098 0.44486 0.44995 0.46384 0.47013 0.49914 0.50029 0.50488 0.50542 0.51041 0.51679 0.53577 0.55251 0.55989 0.56538 0.57123 0.57208 0.58050 0.59656 0.59915 0.60126 0.61229 0.61796 0.63240 0.64048 0.67925 0.68607 0.69290 0.71160 0.72500 0.72629 0.74054 0.75384 0.76411 0.76638 0.77275 0.80769 0.81189 0.82052 0.82587 0.84369 0.85178 0.86808 0.88076 0.89017 0.89940 0.90518 0.92623 0.95848 0.96271 0.98302 1.03696 1.08323 1.08833 1.12859 1.14452 1.14943 1.16901 1.24642 1.26667 1.28581 1.33430 1.37268 1.41451 1.50309 1.55900 1.61442 1.62642 1.68775 1.69973 1.70700 1.73461 22.15590 22.42924 22.49843 22.53070 22.54278 22.57436 22.62693 22.64520 22.69301 22.70330 31.26604 31.28767 31.29230 31.30333 41.40250 41.41262 41.44237 41.44647 41.50137 41.50786 41.50902 41.52292 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84272 -18.84271 -18.84266 -18.84266 -18.84121 -18.84121 -18.84119 -18.84119 -14.25349 -14.25348 -14.25347 -14.25346 -10.03716 -10.03715 -10.03713 -10.03710 -10.02624 -10.02602 -9.99557 -9.99555 -9.99527 -9.99527 -1.15645 -1.15638 -1.15035 -1.15030 -1.00030 -1.00024 -0.99748 -0.99743 -0.90409 -0.85759 -0.83376 -0.80200 -0.77173 -0.74013 -0.73370 -0.66800 -0.64768 -0.64660 -0.63217 -0.55580 -0.54977 -0.54728 -0.54635 -0.52969 -0.52432 -0.51938 -0.51425 -0.50362 -0.49706 -0.49403 -0.48689 -0.47887 -0.47851 -0.46574 -0.46045 -0.44797 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0.35666 1.13279 0.85876 0.99596 0.93313 1.20673 0.96210 1.10954 0.35732 0.24290 0.35598 1.15966 0.83050 0.89392 0.64572 0.99225 0.95328 0.96296 0.18717 0.12679 0.22778 1.15966 0.83050 0.89389 0.64586 0.99230 0.95346 0.96280 0.18700 0.12848 0.22639 1.15966 0.83050 0.89392 0.64572 0.99225 0.95328 0.96296 0.18716 0.12680 0.22778 1.15966 0.83050 0.89389 0.64586 0.99230 0.95346 0.96280 0.18702 0.12846 0.22639 1.17428 0.81376 0.74823 0.49582 0.90848 0.90645 0.80276 -0.18901 -0.07470 0.21483 1.17428 0.81376 0.74822 0.49599 0.90848 0.90649 0.80273 -0.19008 -0.07424 0.21501 1.17438 0.81378 0.76656 0.38731 0.78854 0.94996 0.82755 -0.04495 -0.13279 0.17898 1.17438 0.81378 0.76658 0.38709 0.78856 0.94995 0.82761 -0.04523 -0.13245 0.17908 1.17438 0.81378 0.76656 0.38732 0.78854 0.94997 0.82755 -0.04494 -0.13279 0.17897 1.17438 0.81378 0.76658 0.38709 0.78857 0.94994 0.82762 -0.04521 -0.13243 0.17907 1.17437 0.81398 0.75654 0.59406 0.92643 0.95318 0.73801 0.11767 0.10454 0.20045 1.17437 0.81398 0.75654 0.59390 0.92646 0.95319 0.73799 0.11754 0.10437 0.20044 1.17437 0.81398 0.75654 0.59405 0.92643 0.95317 0.73803 0.11768 0.10451 0.20046 1.17437 0.81398 0.75654 0.59390 0.92645 0.95320 0.73799 0.11753 0.10440 0.20042 0.50324 0.19594 0.50327 0.19605 0.50324 0.19595 0.50327 0.19605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O N N N N C C C C C C C C C C H H H H -0.176556 -0.176490 -0.176559 -0.176488 -0.155427 -0.155204 -0.155406 -0.155223 0.019961 0.019660 0.019965 0.019672 0.199101 0.199355 0.290671 0.290657 0.290671 0.290626 -0.379231 -0.378771 -0.379207 -0.378773 0.300823 0.300675 0.300815 0.300683 0.00000 -4.74593796e-04 1.68372235e-05 2.52914792e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0012 0.0000 0.0006 0.0014 -174.9317 -108.0798 -127.9234 0.0042 -0.0028 -0.0034 -37.9534 28.8985 9.0549 0.0042 -0.0028 -0.0034 0.0595 0.0040 0.0259 -0.0758 0.0025 0.0176 0.0142 0.0019 0.0143 4.6972 -5369.1272 -2034.2186 -414.6676 0.0944 -0.1460 0.1109 -2.0082 -0.1237 -1.8684 -1339.9486 -893.4639 -443.0598 -1.3243 -0.0509 0.0280 0 -1202.4875093 8.536E-9 2.844E-5 -28.2174047,21.4853085,6.7320962,0.0031154,-0.0020687,-0.0025021 C01 [X(C10H4N4O8)] -0.0004746 0.0000168 0.0002529 @ -0.000027130 -0.000029874 0.000017609 0.000010127 -0.000057771 -0.000039769 -0.000020187 0.000037480 -0.000015090 0.000003578 0.000050779 0.000042082 0.000008055 -0.000021294 0.000016553 -0.000022351 -0.000052616 -0.000007799 0.000012954 0.000028396 -0.000014093 -0.000022658 0.000038994 0.000009802 0.000011876 0.000037714 -0.000012498 0.000004980 0.000105013 0.000080007 -0.000002994 -0.000054929 0.000006306 0.000004616 -0.000080210 -0.000090181 0.000038769 -0.000006883 0.000004168 0.000027055 -0.000000525 0.000002328 -0.000023783 0.000008767 -0.000004675 0.000003816 0.000000818 -0.000009865 -0.000018829 0.000002825 0.000008752 0.000015754 -0.000005286 0.000011946 -0.000009601 0.000005387 -0.000021505 0.000009817 -0.000002689 -0.000012880 -0.000004628 -0.000006097 0.000012331 0.000005830 0.000002394 0.000016542 0.000000557 -0.000000838 0.000006508 -0.000003997 0.000000182 -0.000006257 0.000001574 0.000001061 -0.000005565 -0.000003201 -0.000000797 0.000005243 304.12899999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16s19;s17;s18s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000138355 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H4N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.12899999999985 0 1 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16s19;s17;s18s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15748.inp" -scrdir="/scratch/" chk=000138355-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 000138355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000104 0.000028 0.007753 0.001928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.252375e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.1485184905 228 544 228 78 78 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 0 304.12899999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16s19;s17;s18s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070104 0.000000 2.863335 6.586647 0.000000 6.586654 2.863884 7.070004 0.000000 2.284065 7.194053 3.261150 7.412026 0.000000 7.192644 2.284189 7.411449 3.258653 6.971657 0.000000 3.261129 7.412075 2.284079 7.194000 4.828731 8.459962 0.000000 7.411517 3.258733 7.192630 2.284199 8.460001 4.825284 6.971671 0.000000 1.290919 6.448844 2.690506 6.396333 1.282582 6.430444 3.911374 7.352549 0.000000 6.448197 1.290984 6.395716 2.690354 6.430982 1.282514 7.352830 3.908945 5.753954 0.000000 2.690564 6.396376 1.290921 6.448795 3.911432 7.352528 1.282567 6.430452 2.970784 6.268573 0.000000 6.395793 2.690302 6.448144 1.290978 7.352835 3.908841 6.430998 1.282527 6.268579 2.969659 5.753955 0.000000 2.912489 4.238634 2.912453 4.238566 3.662112 4.849028 3.662075 4.849036 2.566386 3.843845 2.566383 3.843823 0.000000 4.237760 2.913345 4.237699 2.913305 4.849507 3.661277 4.849495 3.661312 3.843714 2.566366 3.843710 2.566353 1.452269 0.000000 2.373359 4.962244 2.961254 5.101920 2.380048 5.011747 4.244852 6.099593 1.492952 4.272149 3.091181 4.984472 1.441371 2.471835 0.000000 4.961825 2.373065 5.100103 2.963412 5.011730 2.379994 6.099750 4.243849 4.271940 1.492844 4.983866 3.091487 2.471633 1.441353 2.794751 0.000000 2.961366 5.101935 2.373337 4.962182 4.244922 6.099550 2.380058 5.011729 3.091216 4.984458 1.492968 4.272129 1.441356 2.471818 2.560511 3.763236 0.000000 5.100237 2.963354 4.961791 2.373039 6.099802 4.243761 5.011775 2.379977 4.983916 3.091461 4.271966 1.492824 2.471646 1.441359 3.763279 2.560815 2.794761 0.000000 3.501862 4.690475 4.157082 5.084210 2.781534 4.193054 5.629058 6.429704 2.436353 3.753426 4.446519 5.236897 2.482208 2.863004 1.392123 2.428667 3.821888 4.292774 0.000000 4.691094 3.500566 5.081055 4.160483 4.192503 2.782490 6.429798 5.628453 3.753428 2.436145 5.235776 4.447442 2.862713 2.482301 2.428595 1.392134 4.292390 3.822263 1.418280 0.000000 4.157288 5.084132 3.501810 4.690452 5.629149 6.429618 2.781617 4.192998 4.446595 5.236842 2.436367 3.753415 2.482198 2.862980 3.821911 4.292722 1.392126 2.428667 4.964147 5.153297 0.000000 5.081237 4.160390 4.691048 3.500566 6.429875 5.628361 4.192568 2.782425 5.235845 4.447399 3.753445 2.436146 2.862713 2.482291 4.292428 3.822240 2.428597 1.392137 5.153334 4.964318 1.418276 0.000000 3.758734 5.632911 4.634887 6.048760 2.445336 4.858647 6.247406 7.500824 2.599073 4.627086 5.098709 6.292144 3.463094 3.953598 2.150263 3.424324 4.703530 5.378597 1.092818 2.192254 5.930250 6.210732 0.000000 5.633739 3.756786 6.045417 4.638586 4.857900 2.447275 7.500797 6.246655 4.627122 2.598784 6.290918 5.099655 3.953332 3.463172 3.424250 2.150300 5.378233 4.703961 2.192167 1.092818 6.210774 5.930529 2.547391 0.000000 4.635125 6.048660 3.758692 5.632892 6.247519 7.500729 2.445475 4.858570 5.098803 6.292077 2.599091 4.627075 3.463087 3.953573 4.703553 5.378538 2.150271 3.424319 5.930243 6.210686 1.092818 2.192243 6.845720 7.274463 0.000000 6.045627 4.638445 5.633693 3.756818 7.500887 6.246546 4.857986 2.447156 6.291004 5.099600 4.627141 2.598798 3.953334 3.463166 5.378280 4.703945 3.424255 2.150298 6.210824 5.930538 2.192170 1.092819 7.274527 6.846147 2.547383 0.000000 C10H4N4O8 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 0 304.12899999999985 AuxInfo=1/0/N:19,20,21,22,15,16,17,18,13,14,9,10,11,12,1,5,2,6,3,7,4,8/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16,17,18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1,18.1,19.1,20.1,21.1,22.1/rA:26O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16s19;s17;s18s21;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4817617 0.2320797 0.1716896 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= 53124 LenC2= 8637 LenP2D= 28759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.95D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1201.60567582858 -1201.83161995944 -0.225944130855 -1201.41846951591 0.413150443529 -1199.20703181379 2.211437702120 -1199.20702893067 0.000002883120 -1196.54108149206 2.665947438606 -1198.57273652643 -2.031655034367 -1194.24455250906 4.328184017374 -1202.05625459785 -7.811702088793 -1201.78038053295 0.275874064897 -1201.76183356186 0.018546971093 -1202.41021467678 -0.648381114915 -1202.46011822553 -0.049903548754 -1202.48187434461 -0.021756119085 -1202.48711821828 -0.005243873670 -1202.48714229068 -0.000024072397 -1202.48749355350 -0.000351262823 -1202.48750748436 -0.000013930855 -1202.48750895576 -0.000001471397 -1202.48750899977 -0.000000044012 -1202.48750927580 -0.000000276030 -1202.48750927762 -0.000000001821 -1202.48750927849 -0.000000000867 -1202.48750927864 -0.000000000156 -1202.48750927863 0.000000000011 -1202.48750928 25 1.197669114329e+03 -6.463763738749e+03 2.239458596651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956709. IVT= 177658 IEndB= 177658 NGot= 402653184 MDV= 61700856 LenX= 61700856 LenY= 61648431 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= 26106 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346787159. 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= 26106 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= 1.44D-14 1.23D-09 XBig12= 1.03D+03 1.77D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.44D-14 1.23D-09 XBig12= 2.26D+03 1.26D+01. 78 vectors produced by pass 2 Test12= 1.44D-14 1.23D-09 XBig12= 5.72D+00 3.79D-01. 78 vectors produced by pass 3 Test12= 1.44D-14 1.23D-09 XBig12= 1.28D-02 1.54D-02. 78 vectors produced by pass 4 Test12= 1.44D-14 1.23D-09 XBig12= 7.44D-06 3.31D-04. 34 vectors produced by pass 5 Test12= 1.44D-14 1.23D-09 XBig12= 1.01D-09 3.04D-06. 3 vectors produced by pass 6 Test12= 1.44D-14 1.23D-09 XBig12= 3.63D-13 5.88D-08. 2 vectors produced by pass 7 Test12= 1.44D-14 1.23D-09 XBig12= 7.44D-16 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 429 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.915 0.002 220.887 -0.001 0.030 87.857 538.294 0.010 686.246 -0.004 -0.026 221.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2222.700S 2017-07-12T15:52:57.000+02:00 -18.84272 -18.84271 -18.84266 -18.84266 -18.84121 -18.84121 -18.84119 -18.84119 -14.25349 -14.25348 -14.25347 -14.25346 -10.03716 -10.03715 -10.03713 -10.03710 -10.02624 -10.02602 -9.99557 -9.99555 -9.99527 -9.99527 -1.15645 -1.15638 -1.15035 -1.15030 -1.00030 -1.00024 -0.99748 -0.99743 -0.90409 -0.85759 -0.83376 -0.80200 -0.77173 -0.74013 -0.73370 -0.66800 -0.64768 -0.64660 -0.63217 -0.55580 -0.54977 -0.54728 -0.54635 -0.52969 -0.52432 -0.51938 -0.51425 -0.50362 -0.49706 -0.49403 -0.48689 -0.47887 -0.47851 -0.46574 -0.46045 -0.44797 -0.44376 -0.43805 -0.43257 -0.39282 -0.38091 -0.34841 -0.31513 -0.30982 -0.30964 -0.30665 -0.30550 -0.30256 -0.29853 -0.29390 -0.29319 -0.28593 -0.28045 -0.28038 -0.27233 -0.27168 -0.19516 -0.18458 -0.17259 -0.15416 -0.13378 -0.12683 -0.07665 -0.03581 -0.01394 0.00746 0.01611 0.03354 0.06154 0.06763 0.08120 0.08203 0.10220 0.10327 0.11459 0.13098 0.13123 0.13362 0.13692 0.15226 0.16735 0.17009 0.17176 0.18177 0.19345 0.19653 0.20524 0.21394 0.22416 0.25088 0.25564 0.26347 0.26574 0.26962 0.28841 0.29147 0.29171 0.29346 0.31197 0.31361 0.32661 0.33144 0.34526 0.34843 0.35195 0.35616 0.36205 0.36891 0.37055 0.38778 0.41978 0.42988 0.44098 0.44486 0.44995 0.46384 0.47013 0.49914 0.50029 0.50488 0.50542 0.51041 0.51679 0.53577 0.55251 0.55989 0.56538 0.57123 0.57208 0.58050 0.59656 0.59915 0.60126 0.61229 0.61796 0.63240 0.64048 0.67925 0.68607 0.69290 0.71160 0.72500 0.72629 0.74054 0.75384 0.76411 0.76638 0.77275 0.80769 0.81189 0.82052 0.82587 0.84369 0.85178 0.86808 0.88076 0.89017 0.89940 0.90518 0.92623 0.95848 0.96271 0.98302 1.03696 1.08323 1.08833 1.12859 1.14452 1.14943 1.16901 1.24642 1.26667 1.28581 1.33430 1.37268 1.41451 1.50309 1.55900 1.61442 1.62642 1.68775 1.69973 1.70700 1.73461 22.15590 22.42924 22.49843 22.53070 22.54278 22.57436 22.62693 22.64520 22.69301 22.70330 31.26604 31.28767 31.29230 31.30333 41.40250 41.41262 41.44237 41.44647 41.50137 41.50786 41.50902 41.52292 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O O N N N N C C C C C C C C C C H H H H -0.176557 -0.176489 -0.176559 -0.176487 -0.155428 -0.155203 -0.155407 -0.155222 0.019961 0.019660 0.019965 0.019672 0.199095 0.199360 0.290675 0.290652 0.290675 0.290621 -0.379234 -0.378768 -0.379210 -0.378769 0.300824 0.300674 0.300816 0.300682 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 21 22 O O O O O O O O N N N N C C C C C C C C C C -0.176557 -0.176489 -0.176559 -0.176487 -0.155428 -0.155203 -0.155407 -0.155222 0.019961 0.019660 0.019965 0.019672 0.199095 0.199360 0.290675 0.290652 0.290675 0.290621 -0.078410 -0.078093 -0.078394 -0.078087 0.00000 4.78416725e-04 1.71754152e-05 -2.55518712e-04 2.41915087e+02 2.01610520e-03 2.20887276e+02 -5.88261019e-04 2.97492989e-02 8.78567150e+01 -8.4039 -1.8103 -0.0010 -0.0009 -0.0007 5.0937 37.6236 69.5367 70.7161 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 37.6236 69.5357 70.7161 79.2807 82.5724 91.2536 107.4529 159.7951 164.5451 188.2678 190.1720 220.2155 243.8405 245.8926 286.2049 294.8658 316.6719 324.7104 405.2156 430.0715 451.5233 461.0837 498.8183 526.7504 535.5153 577.1582 613.8186 625.4169 629.7884 652.0505 682.2337 703.7062 707.4558 707.4855 733.9528 737.6637 749.3618 764.7509 792.5250 861.3128 877.6776 877.7522 977.2565 979.3979 1002.2900 1041.4052 1122.8131 1141.3411 1172.3759 1186.9979 1198.3464 1201.8846 1207.4209 1215.0447 1216.0181 1319.2638 1366.3119 1375.0781 1385.5191 1386.2596 1388.6150 1408.5992 1412.2438 1435.7020 1508.0095 1571.8997 1587.7979 1619.6194 3179.0990 3179.3120 3192.7644 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