Gaussian 09 GINC-KIMIK2022 CBGUSER 000006722 EM64L-G09RevD.01 14-Apr-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 214.17689999999988 0 1 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,6,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s6;s7;s8;s8;s10s11;s9;s12s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19858.inp" -scrdir="/scratch/" chk=000006722.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 2 3 4 7 24 9 22 23 7 8 9 10 11 12 14 13 16 13 17 15 18 19 15 20 21 1.631 1.451 1.4503 1.7612 0.9861 1.4149 1.0119 1.0143 1.4044 1.4152 1.4043 1.3952 1.4045 1.4044 1.3951 1.3917 1.0852 1.3953 1.088 1.3952 1.0881 1.0863 1.3918 1.0876 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 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 2 2 2 3 3 4 1 9 9 22 7 7 8 1 1 6 6 6 11 5 5 6 7 7 13 8 8 13 8 8 15 10 10 11 9 9 15 12 12 14 1 1 1 1 1 1 2 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 3 4 7 4 7 7 24 22 23 23 8 9 9 6 10 10 11 12 12 6 14 14 13 16 16 13 17 17 15 18 18 11 19 19 15 20 20 14 21 21 107.3807 108.5074 104.7097 121.2847 107.4256 106.3693 115.4586 116.7571 117.1004 114.5748 119.2626 121.4645 119.2729 126.1765 113.1345 120.689 119.2858 119.2754 121.4389 124.4072 114.9082 120.6846 120.0447 123.486 116.4686 120.6778 120.5397 118.7825 120.6854 120.5314 118.7833 120.0401 120.0741 119.8856 120.0488 121.1552 118.796 120.033 119.9381 120.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 12 12 6 6 11 11 5 5 6 6 7 7 16 16 8 8 17 17 8 8 18 18 9 9 20 20 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 2 2 2 7 7 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 24 24 24 6 10 6 10 6 10 6 14 6 14 1 10 1 10 11 12 11 12 5 14 5 14 13 16 13 16 13 17 13 17 15 18 15 18 15 20 15 20 11 19 11 19 10 19 10 19 14 21 14 21 12 21 12 21 -52.2534 175.0131 61.738 69.9799 -110.005 -176.0603 3.9548 -44.8017 135.2134 -54.0603 125.9385 164.5683 -15.4329 -179.992 -0.0081 0.0103 179.9942 -0.0121 -179.9905 179.9856 0.0073 0.0081 -179.9906 -179.9896 0.0117 -179.9857 0.3213 0.0285 -179.6645 0.0124 179.9994 179.9903 -0.0227 -0.0251 179.9959 179.997 0.018 179.9881 -0.0873 -0.0131 179.9115 -0.0282 -179.9298 179.6858 -0.2159 0.0077 179.9096 -179.9795 -0.0776 0.024 -179.97 -179.9967 0.0094 -0.0047 179.9892 -179.9311 0.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5905 LenP2D= 20081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.99D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00840 0.01446 0.01654 0.01729 0.01961 0.01996 0.02059 0.02079 0.02094 0.02104 0.02146 0.02163 0.02172 0.02179 0.02183 0.02236 0.02580 0.05411 0.09807 0.11303 0.13882 0.15766 0.15959 0.15975 0.15992 0.15999 0.16003 0.16220 0.16820 0.17796 0.18241 0.20584 0.21549 0.21985 0.22389 0.23630 0.24200 0.24851 0.26283 0.27706 0.31464 0.35037 0.35069 0.35107 0.35250 0.35316 0.35392 0.36405 0.39639 0.41849 0.43647 0.43669 0.45176 0.45561 0.45749 0.45814 0.46350 0.46567 0.47207 0.47946 0.49845 0.54329 0.73266 0.93877 1.21493 RFO step: Lambda=-4.51785200D-07. 1 2 3 0.00191869 0.00000226 0.00000000 0.00000197 0.00000021 0.00000021 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 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 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 3.60765 3.06102 3.04726 3.61466 1.88793 2.61119 1.94312 1.92249 2.71560 2.77045 2.75527 2.63521 2.71232 2.69891 2.68263 2.69266 2.06829 2.63074 2.07108 2.64239 2.06864 2.06705 2.67100 2.07224 2.06966 1.84926 1.87349 1.71758 2.07227 1.91797 1.99168 1.86731 2.15493 2.06675 2.05322 1.99074 2.23502 2.05727 2.17968 1.90540 2.18855 2.09545 2.10303 2.08469 2.14236 2.07525 2.06547 2.07073 2.09885 2.11288 2.13114 2.05637 2.09567 2.09199 2.07659 2.11460 2.08205 2.08508 2.11504 2.13245 2.06418 2.08517 2.10208 2.09952 2.08071 0.89113 -1.33961 2.87343 1.24567 -2.03755 -3.11022 -0.11025 -0.73264 2.26732 -0.27860 2.84687 3.00441 -0.15330 2.86101 -0.11629 -0.29934 3.00655 0.11337 -3.02280 -3.01151 0.13550 -0.17809 2.97953 2.94412 -0.18144 -2.96861 0.13264 0.03046 3.13171 -0.03167 3.11570 3.10456 -0.03126 -0.00609 3.13134 3.14089 -0.00486 -3.02077 0.06388 0.10542 -3.09311 0.06293 -3.12660 -3.03799 0.05567 -0.06123 3.12915 3.07447 -0.01834 -0.07719 3.10979 3.06866 -0.02755 0.02694 3.12363 -3.05705 0.03965 -0.00002 -0.00008 -0.00008 0.00016 -0.00007 -0.00004 0.00004 0.00000 0.00008 0.00004 0.00012 -0.00003 -0.00003 -0.00003 0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00009 0.00000 -0.00001 -0.00008 -0.00001 0.00011 0.00004 -0.00002 -0.00003 -0.00003 0.00007 -0.00002 -0.00005 -0.00011 0.00017 -0.00005 0.00014 -0.00021 0.00006 0.00004 0.00003 -0.00007 0.00019 -0.00015 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00030 -0.00009 0.00009 0.00068 -0.00012 -0.00002 0.00006 0.00006 0.00001 -0.00001 0.00009 -0.00003 -0.00009 -0.00001 -0.00005 -0.00008 -0.00004 -0.00007 -0.00002 -0.00013 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 0.00024 -0.00024 -0.00001 -0.00016 -0.00024 0.00042 -0.00022 0.00035 -0.00030 -0.00028 -0.00013 0.00019 -0.00006 0.00017 -0.00023 0.00009 0.00012 0.00009 -0.00021 0.00032 -0.00033 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00008 0.00004 -0.00001 -0.00002 0.00003 0.00013 -0.00004 -0.00007 -0.00006 0.00005 0.00001 0.00621 0.00640 0.00603 -0.00082 -0.00058 -0.00063 -0.00038 -0.00068 -0.00044 -0.00192 -0.00140 0.00004 0.00056 0.00075 0.00049 0.00081 0.00055 -0.00049 -0.00059 -0.00055 -0.00065 0.00158 0.00107 0.00164 0.00113 -0.00048 -0.00004 -0.00022 0.00022 0.00026 0.00028 0.00036 0.00038 -0.00013 -0.00008 -0.00023 -0.00018 -0.00137 -0.00112 -0.00087 -0.00062 -0.00005 0.00005 -0.00050 -0.00040 0.00002 -0.00007 0.00000 -0.00009 0.00042 0.00036 0.00037 0.00031 0.00009 0.00015 -0.00017 -0.00011 -0.00009 -0.00011 -0.00011 0.00056 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00010 0.00001 -0.00008 0.00004 -0.00001 0.00008 0.00004 0.00001 0.00001 -0.00001 0.00006 -0.00001 0.00000 -0.00009 0.00002 0.00000 -0.00018 -0.00015 0.00048 0.00016 -0.00002 -0.00023 -0.00012 -0.00005 0.00016 -0.00002 -0.00019 0.00016 0.00003 0.00019 -0.00045 0.00028 0.00001 0.00002 -0.00003 0.00009 -0.00001 -0.00007 -0.00012 0.00004 0.00008 0.00009 -0.00006 -0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00004 0.00008 -0.00008 0.00000 0.00000 0.00004 -0.00003 -0.00059 -0.00059 -0.00049 -0.00118 -0.00102 -0.00117 -0.00101 -0.00118 -0.00102 0.00001 0.00031 -0.00069 -0.00039 0.00021 0.00008 0.00038 0.00026 -0.00028 -0.00018 -0.00043 -0.00033 0.00040 0.00010 0.00058 0.00028 0.00013 0.00000 0.00028 0.00015 0.00009 0.00004 -0.00001 -0.00006 0.00010 0.00015 0.00020 0.00025 -0.00028 -0.00016 0.00001 0.00012 -0.00046 -0.00013 -0.00032 0.00001 0.00028 -0.00005 0.00033 0.00000 0.00020 -0.00009 0.00014 -0.00014 -0.00026 0.00003 -0.00037 -0.00008 -0.00039 -0.00020 -0.00002 0.00124 -0.00011 -0.00003 0.00008 0.00004 0.00001 0.00009 0.00010 -0.00010 -0.00004 -0.00001 0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00007 -0.00002 -0.00002 -0.00014 0.00001 -0.00002 0.00006 -0.00040 0.00047 0.00001 -0.00026 0.00019 -0.00034 0.00030 -0.00014 -0.00030 -0.00032 0.00035 -0.00003 0.00036 -0.00068 0.00037 0.00013 0.00011 -0.00024 0.00040 -0.00035 -0.00004 -0.00012 0.00006 0.00007 0.00007 -0.00005 -0.00002 0.00002 -0.00008 0.00006 -0.00003 -0.00002 0.00007 0.00021 -0.00012 -0.00007 -0.00006 0.00009 -0.00002 0.00562 0.00582 0.00554 -0.00200 -0.00160 -0.00180 -0.00140 -0.00187 -0.00146 -0.00190 -0.00109 -0.00066 0.00016 0.00096 0.00057 0.00119 0.00081 -0.00077 -0.00077 -0.00098 -0.00098 0.00198 0.00117 0.00222 0.00141 -0.00034 -0.00004 0.00006 0.00037 0.00035 0.00032 0.00035 0.00032 -0.00003 0.00007 -0.00003 0.00007 -0.00165 -0.00128 -0.00086 -0.00049 -0.00051 -0.00008 -0.00081 -0.00039 0.00030 -0.00012 0.00033 -0.00010 0.00062 0.00027 0.00052 0.00017 -0.00017 0.00018 -0.00054 -0.00019 3.60726 3.06082 3.04724 3.61590 1.88782 2.61116 1.94320 1.92253 2.71561 2.77054 2.75537 2.63510 2.71227 2.69890 2.68265 2.69263 2.06826 2.63069 2.07106 2.64232 2.06862 2.06703 2.67087 2.07225 2.06964 1.84932 1.87309 1.71805 2.07227 1.91771 1.99187 1.86697 2.15523 2.06661 2.05291 1.99043 2.23537 2.05725 2.18005 1.90473 2.18891 2.09558 2.10314 2.08446 2.14276 2.07490 2.06543 2.07061 2.09891 2.11295 2.13121 2.05632 2.09564 2.09201 2.07652 2.11465 2.08201 2.08506 2.11512 2.13267 2.06405 2.08510 2.10202 2.09961 2.08069 0.89675 -1.33379 2.87897 1.24367 -2.03914 -3.11202 -0.11165 -0.73451 2.26586 -0.28051 2.84579 3.00376 -0.15314 2.86197 -0.11571 -0.29815 3.00735 0.11260 -3.02357 -3.01249 0.13452 -0.17611 2.98071 2.94634 -0.18003 -2.96896 0.13260 0.03052 3.13208 -0.03132 3.11602 3.10491 -0.03094 -0.00612 3.13141 3.14086 -0.00479 -3.02241 0.06260 0.10456 -3.09361 0.06242 -3.12669 -3.03880 0.05527 -0.06092 3.12903 3.07480 -0.01843 -0.07657 3.11006 3.06917 -0.02739 0.02677 3.12381 -3.05759 0.03946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000050 0.008129 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.027877e-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 1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 10 10 11 11 12 12 13 14 14 15 2 3 4 7 24 9 22 23 7 8 9 10 11 12 14 13 16 13 17 15 18 19 15 20 21 1.9091 1.6198 1.6125 1.9128 0.999 1.3818 1.0283 1.0173 1.437 1.4661 1.458 1.3945 1.4353 1.4282 1.4196 1.4249 1.0945 1.3921 1.096 1.3983 1.0947 1.0938 1.4134 1.0966 1.0952 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 9 9 22 7 7 8 1 1 6 6 6 11 5 5 6 7 7 13 8 8 13 8 8 15 10 10 11 9 9 15 12 12 14 1 1 1 1 1 1 2 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 3 4 7 4 7 7 24 22 23 23 8 9 9 6 10 10 11 12 12 6 14 14 13 16 16 13 17 17 15 18 18 11 19 19 15 20 20 14 21 21 105.9549 107.3432 98.4103 118.732 109.8915 114.1151 106.9889 123.4685 118.4162 117.6406 114.0613 128.0575 117.873 124.8867 109.1717 125.3945 120.0606 120.4947 119.444 122.748 118.903 118.3428 118.6443 120.2552 121.0593 122.1051 117.8212 120.0728 119.8621 118.98 121.1575 119.2924 119.4662 121.1829 122.1807 118.2686 119.4712 120.4401 120.2937 119.2158 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 7 2 2 3 3 4 4 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 12 12 6 6 11 11 5 5 6 6 7 7 16 16 8 8 17 17 8 8 18 18 9 9 20 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 2 2 2 7 7 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 24 24 24 6 10 6 10 6 10 6 14 6 14 1 10 1 10 11 12 11 12 5 14 5 14 13 16 13 16 13 17 13 17 15 18 15 18 15 20 15 20 11 19 11 19 10 19 10 19 14 21 14 21 12 21 12 51.0578 -76.754 164.6352 71.3719 -116.7429 -178.2022 -6.317 -41.9772 129.908 -15.9627 163.1137 172.1402 -8.7834 163.924 -6.6627 -17.151 172.2624 6.4957 -173.1937 -172.5468 7.7638 -10.204 170.7147 168.6856 -10.3957 -170.089 7.5997 1.7451 179.4338 -1.8145 178.5163 177.8781 -1.7911 -0.3492 179.4127 179.9596 -0.2785 -173.0771 3.6602 6.0403 -177.2224 3.6055 -179.1412 -174.0639 3.1894 -3.508 179.2873 176.154 -1.0507 -4.4224 178.1778 175.821 -1.5788 1.5434 178.971 -175.1559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.17689999999988 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,6,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s6;s7;s8;s8;s10s11;s9;s12s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631043 0.000000 1.450971 2.485863 0.000000 1.450348 2.503119 2.528721 0.000000 2.809367 2.857471 4.256362 2.271093 0.000000 2.827475 3.402336 3.934768 3.158626 2.493884 0.000000 1.761244 2.687218 2.595742 2.577848 2.937049 1.404445 0.000000 4.109695 4.670986 5.012762 4.511896 3.762269 1.415240 2.432802 0.000000 3.184944 3.446802 4.555736 3.020656 1.414881 1.404303 2.450196 2.432808 0.000000 2.641894 3.596905 2.747347 3.674971 4.332013 2.432972 1.395236 2.808547 3.724065 0.000000 4.542166 5.235048 5.074107 5.205808 4.925733 2.433105 2.788767 1.404462 3.712174 2.414097 0.000000 5.260386 5.662448 6.305657 5.438609 4.199779 2.432931 3.712090 1.404410 2.788668 4.212888 2.449998 0.000000 3.965809 4.797062 4.127235 4.869608 5.154616 2.808838 2.414124 2.432879 4.213069 1.391727 1.395269 3.723921 0.000000 4.578483 4.710524 5.948250 4.292735 2.368727 2.432679 3.723928 2.808465 1.395101 4.865592 4.212858 2.413991 5.060728 0.000000 5.450838 5.680057 6.698449 5.351363 3.662686 2.808669 4.213040 2.432830 2.414133 5.060797 3.723887 1.395158 4.865655 1.391815 0.000000 2.779367 3.761852 2.296168 3.944930 5.025723 3.436868 2.189741 3.892232 4.634348 1.085160 3.372530 5.296629 2.112045 5.856995 6.130949 0.000000 5.628133 6.285617 6.107386 6.271444 5.890888 3.425741 3.876612 2.170091 4.598710 3.391362 1.088034 2.702501 2.143007 4.863546 4.092101 4.248913 0.000000 6.233271 6.652663 7.182480 6.469746 5.286717 3.425623 4.598634 2.170019 3.876589 4.863522 2.702369 1.088108 4.092069 3.391373 2.142977 5.920997 2.497659 0.000000 4.791624 5.627825 4.677492 5.767973 6.219016 3.895171 3.399231 3.414769 5.299389 2.152277 2.153458 4.600513 1.086334 6.120013 5.831205 2.419981 2.460459 4.785652 0.000000 5.192048 5.172449 6.619059 4.701131 2.577882 3.424188 4.614181 3.895858 2.167723 5.842182 5.300299 3.391508 6.125876 1.087560 2.139671 6.790159 5.931643 4.274451 7.192515 0.000000 6.507009 6.670419 7.775848 6.331393 4.520110 3.894724 5.299085 3.414797 3.398644 6.119993 4.600719 2.153686 5.831342 2.151645 1.086056 7.196089 4.786142 2.461123 6.746046 2.459220 0.000000 2.420113 1.989435 3.816646 2.222184 1.011888 2.833134 2.924150 4.169029 2.077242 4.267732 5.194607 4.769428 5.235774 3.130700 4.359051 4.823421 6.204116 5.845744 6.256752 3.352253 5.241997 0.000000 3.705125 3.669580 5.127284 2.903401 1.014253 3.362397 3.925964 4.508094 2.082803 5.318009 5.760318 4.701717 6.094964 2.507482 3.893026 6.014161 6.670521 5.762439 7.167920 2.278392 4.569390 1.704779 0.000000 2.239503 0.986081 2.718933 3.383889 3.629263 3.693972 2.918737 4.780515 3.965479 3.531227 5.163925 5.819804 4.639745 5.174748 5.986236 3.608211 6.160327 6.730124 5.367588 5.719659 6.974678 2.778627 4.478608 0.000000 0.9371333 0.5290068 0.3651938 -9.95282 -9.94849 -9.93640 -9.92909 -9.92816 -9.92485 -9.92175 -9.91028 -9.90476 -9.90285 -7.95240 -5.97169 -5.97065 -5.96709 -1.12208 -0.99405 -0.98021 -0.85373 -0.81709 -0.77097 -0.73821 -0.70077 -0.67737 -0.64552 -0.60600 -0.58143 -0.57904 -0.52299 -0.49868 -0.47601 -0.47250 -0.45553 -0.45097 -0.43179 -0.42014 -0.41432 -0.39740 -0.38548 -0.37667 -0.36809 -0.35630 -0.33447 -0.32733 -0.32436 -0.31522 -0.29981 -0.29432 -0.27652 -0.26899 -0.25991 -0.24498 -0.22553 -0.16413 -0.09595 -0.05292 -0.03952 -0.01511 0.02246 0.03158 0.05070 0.06317 0.07800 0.09615 0.10119 0.10809 0.12401 0.13425 0.13720 0.14322 0.16209 0.17451 0.19744 0.20444 0.21098 0.23048 0.23500 0.24255 0.25065 0.26310 0.27800 0.28461 0.30498 0.30937 0.33184 0.34399 0.34800 0.34927 0.35754 0.36510 0.37026 0.37649 0.38589 0.39035 0.39847 0.40265 0.41492 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0.04491 -0.05162 -0.12986 -0.02471 -0.05738 -0.05106 -0.00773 -0.13276 0.04211 -0.04160 -0.08521 0.01340 0.10978 -0.03022 -0.02501 -0.03308 -0.00154 0.07285 -0.00396 0.12368 -0.06247 0.06082 0.06883 -0.02282 -0.02741 -0.19724 0.03050 0.03265 0.11197 0.00350 0.22269 -0.01679 -0.23764 -0.07991 0.09309 -0.11201 -0.02924 -0.10093 0.43499 -0.44122 -0.40618 -0.11084 0.94833 0.17835 0.30641 0.65646 -1.11070 -0.82412 0.58624 -0.36795 0.24496 -0.04116 -0.12814 0.01339 0.19673 0.10716 0.00632 0.01204 0.44029 0.31644 -0.04275 -0.40621 0.00815 -0.10295 -0.04881 0.03229 0.01571 0.19685 0.01333 -0.05807 -0.14654 -0.03923 -0.05995 -0.09899 0.06044 0.01018 -0.07955 -0.00988 0.02017 0.00129 -0.03706 0.00016 0.02652 -0.00267 -0.01509 0.01110 -0.00766 0.01164 -0.04544 0.01034 -0.00507 -0.01613 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74092 1.22755 0.97524 1.00583 1.15581 0.38978 1.80119 1.80039 1.79743 0.20759 0.20730 0.20877 0.76869 0.75904 0.71448 0.40507 0.30675 0.39947 1.13229 0.85949 0.93276 0.94114 1.32952 1.16724 0.98376 0.56614 0.44838 0.25312 1.13254 0.85901 0.96024 1.00812 1.08967 1.09757 1.22174 0.36009 0.36156 0.45170 1.13264 0.85888 0.96986 1.01709 1.25138 1.09117 1.04388 0.44633 0.32777 0.32927 1.15913 0.83118 0.82152 0.77492 1.04199 0.96543 1.12422 0.27114 0.24288 0.43280 1.17419 0.81368 0.75199 0.40975 0.91517 0.93508 0.82364 -0.24958 -0.05159 0.19152 1.17420 0.81371 0.73784 0.60369 0.88045 0.92471 0.86752 -0.02474 0.12639 0.27385 1.17427 0.81377 0.76179 0.36651 0.93529 0.93417 0.78196 -0.27452 -0.19535 0.20132 1.17433 0.81387 0.76197 0.33420 0.89371 0.90434 0.79706 -0.02446 -0.13145 0.19770 1.17433 0.81400 0.75328 0.54367 0.97359 0.91807 0.74574 0.14139 -0.01818 0.22638 1.17437 0.81395 0.75731 0.55658 0.94986 0.93450 0.73641 0.20057 0.08567 0.23337 1.17429 0.81405 0.74608 0.54454 0.92278 0.93096 0.79549 0.11827 0.17532 0.25896 1.17435 0.81410 0.75321 0.52129 0.92161 0.94987 0.76201 -0.05142 0.15226 0.24130 1.17430 0.81403 0.74934 0.52921 0.91944 0.93754 0.79297 0.06833 0.19235 0.25805 1.17438 0.81409 0.75667 0.50992 0.94532 0.93184 0.74646 0.11692 -0.00485 0.23914 0.51149 0.18661 0.51853 0.23074 0.51883 0.23782 0.51884 0.23591 0.51901 0.24730 0.52042 0.24572 0.49731 0.15558 0.49857 0.19615 0.46553 0.12321 -3.9277 -0.8567 3.4712 5.3113 -102.0219 -80.7958 -95.5613 -2.3520 8.7665 1.0359 -9.2289 11.9972 -2.7683 -2.3520 8.7665 1.0359 -136.1223 -4.6825 13.2951 -37.5600 -5.2932 19.5777 -0.8982 -6.7729 -1.1647 2.5246 -2459.3083 -1122.2860 -189.5664 3.5879 41.8384 -34.3380 -7.7821 36.8267 -0.2914 -606.0260 -435.1368 -297.4298 -2.9021 3.9809 -14.6642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.17689999999988 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,6,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s6;s7;s8;s8;s10s11;s9;s12s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.909087 0.000000 1.619823 2.822855 0.000000 1.612542 2.842580 2.781259 0.000000 3.205544 2.797710 4.788431 3.150610 0.000000 2.977950 3.552155 4.253890 3.534461 2.492953 0.000000 1.912797 2.893372 2.896723 2.963028 3.098229 1.437034 0.000000 4.252046 4.922659 5.297594 4.832407 3.786972 1.466058 2.435634 0.000000 3.478715 3.574548 5.009125 3.591308 1.381781 1.458026 2.602715 2.504763 0.000000 2.712071 3.816095 2.933285 3.945496 4.477062 2.516155 1.394491 2.853225 3.883085 0.000000 4.652511 5.508877 5.295136 5.487273 4.985721 2.513459 2.775573 1.435296 3.820639 2.430927 0.000000 5.454844 5.979955 6.636194 5.784910 4.252201 2.512797 3.762084 1.428203 2.878105 4.279107 2.472889 0.000000 4.074308 5.071220 4.326905 5.158368 5.270956 2.911185 2.424862 2.474265 4.362068 1.424895 1.392128 3.761287 0.000000 4.858111 4.946017 6.385064 4.776383 2.412612 2.471097 3.839146 2.827173 1.419587 4.982723 4.261807 2.440420 5.149581 0.000000 5.684928 5.987135 7.079726 5.737648 3.719461 2.868852 4.292805 2.446160 2.479979 5.146383 3.751391 1.398293 4.919170 1.413434 0.000000 2.719910 3.898542 2.306480 4.065588 5.143407 3.492830 2.163455 3.945958 4.763040 1.094492 3.427858 5.370538 2.199419 5.957603 6.211631 0.000000 5.742010 6.583166 6.330124 6.530122 5.921388 3.492447 3.871065 2.174752 4.674630 3.428897 1.095971 2.663267 2.160616 4.861189 4.057260 4.341786 0.000000 6.390740 6.978771 7.456269 6.768643 5.343385 3.497989 4.612907 2.180151 3.971688 4.881688 2.680124 1.094679 4.069960 3.438909 2.176574 5.955706 2.401613 0.000000 4.880452 5.903687 4.820981 6.023989 6.341099 4.004699 3.414662 3.469109 5.454410 2.181784 2.170570 4.642522 1.093834 6.213414 5.887440 2.528229 2.507767 4.762851 0.000000 5.496673 5.375947 7.085133 5.213532 2.619078 3.460939 4.746875 3.923092 2.166156 5.972503 5.357143 3.426553 6.225102 1.096581 2.173796 6.901143 5.934700 4.336812 7.295780 0.000000 6.744971 6.999263 8.160710 6.694213 4.579295 3.963454 5.386037 3.443156 3.459184 6.211346 4.637960 2.167888 5.888782 2.169902 1.095218 7.283559 4.756037 2.517285 6.804632 2.487802 0.000000 2.605345 1.800866 4.085271 2.834730 1.028252 2.776891 2.906661 4.187263 2.129254 4.219288 5.188114 4.905282 5.212279 3.356084 4.575635 4.709467 6.200007 5.979820 6.225304 3.629281 5.497851 0.000000 4.064040 3.520589 5.646842 3.725675 1.017338 3.394881 4.099531 4.572847 2.069348 5.484184 5.859672 4.796230 6.242763 2.580705 3.990198 6.146005 6.738230 5.870902 7.322029 2.340979 4.666851 1.750109 0.000000 2.399430 0.999049 2.910418 3.130431 3.574250 4.516456 3.759550 5.895208 4.493192 4.559173 6.429281 6.964482 5.884028 5.844192 6.939387 4.444770 7.510195 7.966941 6.644395 6.188688 7.936731 2.560748 4.146134 0.000000 0.8610120 0.4676867 0.3334078 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5829 LenP2D= 19569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.11D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.18079758168 -1063.32938430812 -0.148586726435 -1063.39935998324 -0.069975675120 -1062.46747793867 0.931882044565 -1063.62584065169 -1.158362713015 -1063.03272662394 0.593114027743 -1063.70765241396 -0.674925790015 -1063.75744811286 -0.049795698902 -1063.75974504229 -0.002296929427 -1063.75995602913 -0.000210986840 -1063.76002765925 -0.000071630124 -1063.76004363320 -0.000015973953 -1063.76012155365 -0.000077920444 -1063.76012124119 0.000000312461 -1063.76012197930 -0.000000738109 -1063.76012209718 -0.000000117889 -1063.76012216989 -0.000000072705 -1063.76012217359 -0.000000003697 -1063.76012217377 -0.000000000186 -1063.76012217382 -0.000000000044 -1063.76012217382 -0.000000000006 -1063.76012217382 0.000000000006 -1063.76012217 22 1.061890033506e+03 -4.815904759591e+03 1.532665867577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54526754e+00 -3.37041952e-01 1.36568049e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.076080053 -0.037521562 0.005708198 0.002444814 0.048951238 0.082960039 0.133369000 -0.116405636 -0.008698161 0.023898728 0.111090232 -0.118571469 -0.036781463 0.001241631 0.023143337 0.019757219 0.010152283 0.000517602 -0.018579516 -0.048010346 0.011954124 -0.012374568 -0.004154790 0.000312570 0.005998310 0.058884924 0.002983148 0.012525220 0.000918931 0.000631305 0.008140194 -0.021413775 -0.000017198 -0.021487031 0.004698319 0.000609281 -0.024545538 -0.009924271 -0.000168554 -0.010161460 0.002899739 -0.005742036 -0.012885794 -0.009960997 -0.003252256 0.008925764 0.004808018 -0.000852579 -0.006020032 -0.000797370 0.000284101 -0.002152136 -0.005395843 0.000351473 0.001110997 -0.005331832 -0.000206680 0.002920113 0.005401457 0.001431088 -0.005926544 0.002227338 0.000618517 0.008354288 0.005915794 0.002546849 -0.003174817 0.003429525 -0.001189468 0.002724305 -0.001703006 0.004646771 0.133369000 0.034660391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.87914831204 -1063.87916992032 -0.000021608278 -1063.87916521006 0.000004710264 -1063.87917030975 -0.000005099693 -1063.87917047154 -0.000000161791 -1063.87917050199 -0.000000030444 -1063.87917052575 -0.000000023768 -1063.87917052728 -0.000000001528 -1063.87917052741 -0.000000000131 -1063.87917052743 -0.000000000017 -1063.87917052746 -0.000000000030 -1063.87917053 11 1.059656882393e+03 -4.695768608751e+03 1.474299619059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.322467 -18.808683 -18.792223 -18.791769 -14.007276 -9.979539 -9.971156 -9.951310 -9.939854 -9.939238 -9.931597 -9.931143 -9.917869 -9.911772 -9.907918 -7.913055 -5.932794 -5.931583 -5.930149 -1.007286 -0.924063 -0.906685 -0.853621 -0.812180 -0.763611 -0.728232 -0.695845 -0.673797 -0.641098 -0.584109 -0.583694 -0.548241 -0.505049 -0.496552 -0.484907 -0.468987 -0.453632 -0.448634 -0.427440 -0.419470 -0.409252 -0.393757 -0.381283 -0.376385 -0.371994 -0.352282 -0.335333 -0.325402 -0.318723 -0.298686 -0.288123 -0.282347 -0.271557 -0.262199 -0.255064 -0.249901 -0.241179 -0.176980 -0.133247 -0.104258 -0.067553 -0.058625 -0.014141 -0.010444 0.007174 0.031595 0.040323 0.073385 0.095569 0.101201 0.116691 0.117372 0.133771 0.134351 0.160646 0.166802 0.185893 0.200611 0.207699 0.223208 0.224956 0.234896 0.247317 0.254832 0.269033 0.283814 0.298156 0.302061 0.317029 0.334904 0.338224 0.340111 0.344728 0.361163 0.367842 0.371497 0.371721 0.379809 0.393074 0.395215 0.404011 0.406780 0.416744 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1.62941 5.03513 5.05588 5.09609 7.32470 22.23741 22.46984 22.54907 22.57154 22.59704 22.63905 22.65896 22.70076 22.74956 22.76628 31.51138 41.36145 41.40575 41.45608 191.55502 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.32247 -18.80868 -18.79222 -18.79177 -14.00728 -9.97954 -9.97116 -9.95131 -9.93985 -9.93924 -9.93160 -9.93114 -9.91787 -9.91177 -9.90792 -7.91305 -5.93279 -5.93158 -5.93015 -1.00729 -0.92406 -0.90669 -0.85362 -0.81218 -0.76361 -0.72823 -0.69585 -0.67380 -0.64110 -0.58411 -0.58369 -0.54824 -0.50505 -0.49655 -0.48491 -0.46899 -0.45363 -0.44863 -0.42744 -0.41947 -0.40925 -0.39376 -0.38128 -0.37639 -0.37199 -0.35228 -0.33533 -0.32540 -0.31872 -0.29869 -0.28812 -0.28235 -0.27156 -0.26220 -0.25506 -0.24990 -0.24118 -0.17698 -0.13325 -0.10426 -0.06755 -0.05863 -0.01414 -0.01044 0.00717 0.03159 0.04032 0.07339 0.09557 0.10120 0.11669 0.11737 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-0.08777 0.03564 -0.01833 -0.00740 0.05744 0.10063 0.02601 0.00413 0.04008 -0.20178 -0.07528 -0.05432 0.12662 -0.06475 -0.09072 0.02880 -0.00836 -0.02632 0.03391 -0.02784 0.08374 0.09645 0.01855 0.28915 -0.19855 -0.17315 -0.07286 -0.05718 -0.27650 -1.27653 1.19144 -0.40432 -0.04777 -0.54339 0.38038 0.10847 -0.00246 0.00856 0.06600 0.12557 -0.10769 -0.07832 -0.07631 -0.04442 -0.03712 0.01599 0.21873 -0.24130 -0.03584 -0.10443 0.22309 -0.00957 0.09406 -0.12160 0.04432 -0.03640 -0.09665 -0.05048 -0.00744 -0.04829 -0.00969 0.00144 -0.00126 -0.00075 0.00537 0.00076 -0.00533 0.01028 0.00040 -0.00076 0.00901 -0.06031 -0.00805 -0.02170 -0.01026 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22729 0.97871 1.00445 1.15799 0.59009 1.79797 1.79625 1.79511 0.20888 0.20892 0.20994 0.71290 0.69099 0.66512 0.46836 0.36211 0.44035 1.13260 0.85928 0.95710 0.95605 1.07308 1.22587 1.05245 0.36691 0.52298 0.45312 1.13288 0.85884 0.98451 1.01262 1.01996 1.01909 1.21802 0.39354 0.37835 0.48991 1.13290 0.85883 0.98654 1.01476 1.25524 1.03073 0.96377 0.49559 0.38928 0.34709 1.15904 0.83133 0.81251 0.77228 1.03200 0.96277 1.16058 0.27696 0.20764 0.49310 1.17428 0.81383 0.74464 0.49613 0.87786 0.90893 0.83043 -0.26065 -0.07088 0.21134 1.17448 0.81371 0.74615 0.66120 0.78253 0.89896 0.86757 -0.09458 0.07953 0.26067 1.17438 0.81383 0.75820 0.44558 0.91204 0.91346 0.77087 -0.26356 -0.19575 0.20628 1.17441 0.81396 0.76505 0.33766 0.89276 0.88282 0.78496 -0.03509 -0.13145 0.16978 1.17437 0.81404 0.75460 0.56298 0.96819 0.90082 0.74939 0.16097 -0.01647 0.22303 1.17441 0.81397 0.75768 0.56307 0.94680 0.92037 0.73697 0.18964 0.09808 0.23464 1.17431 0.81409 0.74590 0.55503 0.90696 0.92744 0.79951 0.12328 0.17861 0.26289 1.17438 0.81414 0.75352 0.53401 0.90767 0.94266 0.76456 -0.03748 0.14963 0.24181 1.17431 0.81413 0.74589 0.54345 0.89260 0.92775 0.81373 0.07895 0.17363 0.26369 1.17442 0.81412 0.75659 0.52197 0.93233 0.92651 0.74696 0.11171 -0.00259 0.23498 0.50427 0.19281 0.51483 0.23656 0.51505 0.24107 0.51378 0.24018 0.51454 0.26681 0.51580 0.25558 0.47074 0.15043 0.49590 0.19618 0.47225 0.14464 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 S O O O N C C C C C C C C C C H H H H H H H H H 0.943477 -0.599445 -0.507720 -0.474733 -0.708226 0.274097 -0.190222 0.464670 0.345144 -0.291927 -0.435641 -0.488023 -0.244910 -0.428125 -0.217001 0.302922 0.248615 0.243885 0.246038 0.218649 0.228627 0.378823 0.307922 0.383105 0.00000 -1.17553473e+00 1.82029018e-01 7.52556207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9879 0.4627 1.9128 3.5778 -92.8822 -77.1512 -103.6198 4.8438 8.5941 4.6321 -1.6645 14.0665 -12.4020 4.8438 8.5941 4.6321 -95.2747 11.6387 0.2270 -30.2618 27.6932 24.4302 -13.5314 -0.4967 11.5533 13.0833 -2514.3064 -1155.3119 -287.6245 139.2976 134.5517 2.6698 3.3367 2.8323 -12.3669 -620.7302 -507.2882 -310.8280 33.2056 26.1572 3.2365 0 -1063.8791705 5.018E-9 5.708E-5 -1.2374993,10.4581007,-9.2206013,3.6012641,6.3895348,3.4438811 C01 [X(C10H9N1O3S1)] -1.1755347 0.182029 0.7525562 @ 0.000216080 0.000019348 -0.000056575 0.000113082 -0.000028821 0.000016899 -0.000064375 0.000055739 0.000040099 -0.000013073 -0.000049190 0.000059881 -0.000151222 0.000000050 -0.000058255 0.000014367 0.000032170 0.000027619 -0.000257922 -0.000136384 -0.000015371 -0.000004048 -0.000022326 -0.000005014 0.000064183 0.000043533 0.000040728 0.000082287 0.000014247 -0.000027960 0.000020311 0.000014675 -0.000001983 0.000002331 -0.000011867 -0.000010546 -0.000025989 0.000012597 -0.000015329 -0.000065188 -0.000059300 -0.000009149 0.000048696 0.000032307 0.000022280 -0.000007947 0.000006041 0.000010011 0.000006027 0.000005755 0.000001364 0.000009266 0.000003105 0.000005063 0.000005591 0.000009997 0.000005515 0.000000670 -0.000000022 -0.000001979 0.000009446 0.000002385 -0.000002938 0.000047395 0.000050511 0.000016562 0.000019481 0.000005949 -0.000009600 -0.000069449 -0.000000499 -0.000031323 214.17689999999988 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,6,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s6;s7;s8;s8;s10s11;s9;s12s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000006722 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,6,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s6;s7;s8;s8;s10s11;s9;s12s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21013.inp" -scrdir="/scratch/" chk=000006722-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006722 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000058 0.010498 0.002837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.667057e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.9329073745 176 408 176 58 58 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 24 24 24 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 0 214.17689999999988 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,6,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s6;s7;s8;s8;s10s11;s9;s12s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.909086 0.000000 1.619823 2.822855 0.000000 1.612541 2.842580 2.781259 0.000000 3.205544 2.797710 4.788431 3.150610 0.000000 2.977950 3.552154 4.253891 3.534460 2.492954 0.000000 1.912797 2.893371 2.896724 2.963027 3.098229 1.437034 0.000000 4.252046 4.922658 5.297594 4.832407 3.786973 1.466058 2.435634 0.000000 3.478715 3.574547 5.009125 3.591307 1.381781 1.458026 2.602715 2.504763 0.000000 2.712071 3.816095 2.933285 3.945496 4.477062 2.516156 1.394492 2.853225 3.883086 0.000000 4.652511 5.508876 5.295137 5.487272 4.985721 2.513459 2.775573 1.435295 3.820639 2.430927 0.000000 5.454844 5.979955 6.636194 5.784909 4.252201 2.512797 3.762084 1.428203 2.878106 4.279107 2.472889 0.000000 4.074308 5.071220 4.326906 5.158367 5.270956 2.911186 2.424862 2.474265 4.362068 1.424895 1.392129 3.761287 0.000000 4.858112 4.946017 6.385064 4.776382 2.412612 2.471097 3.839146 2.827174 1.419587 4.982724 4.261807 2.440420 5.149581 0.000000 5.684928 5.987134 7.079726 5.737648 3.719461 2.868851 4.292805 2.446160 2.479980 5.146383 3.751391 1.398293 4.919171 1.413434 0.000000 2.719911 3.898542 2.306481 4.065588 5.143407 3.492830 2.163455 3.945957 4.763040 1.094491 3.427858 5.370537 2.199419 5.957604 6.211631 0.000000 5.742010 6.583165 6.330124 6.530121 5.921388 3.492447 3.871065 2.174752 4.674630 3.428897 1.095970 2.663267 2.160616 4.861189 4.057260 4.341786 0.000000 6.390741 6.978771 7.456269 6.768643 5.343386 3.497989 4.612907 2.180152 3.971690 4.881688 2.680124 1.094680 4.069961 3.438910 2.176574 5.955706 2.401613 0.000000 4.880452 5.903687 4.820982 6.023989 6.341099 4.004699 3.414663 3.469108 5.454411 2.181785 2.170571 4.642522 1.093834 6.213414 5.887440 2.528229 2.507767 4.762851 0.000000 5.496674 5.375947 7.085134 5.213532 2.619078 3.460939 4.746876 3.923093 2.166156 5.972504 5.357143 3.426553 6.225103 1.096581 2.173796 6.901144 5.934701 4.336813 7.295780 0.000000 6.744971 6.999262 8.160710 6.694212 4.579295 3.963453 5.386037 3.443157 3.459185 6.211346 4.637960 2.167888 5.888783 2.169902 1.095218 7.283559 4.756037 2.517285 6.804631 2.487802 0.000000 2.605345 1.800865 4.085271 2.834729 1.028253 2.776891 2.906661 4.187263 2.129254 4.219288 5.188114 4.905283 5.212280 3.356084 4.575636 4.709467 6.200007 5.979820 6.225304 3.629282 5.497852 0.000000 4.064040 3.520588 5.646843 3.725674 1.017338 3.394881 4.099531 4.572848 2.069348 5.484185 5.859672 4.796231 6.242763 2.580705 3.990198 6.146005 6.738230 5.870903 7.322029 2.340980 4.666852 1.750109 0.000000 2.399430 0.999049 2.910418 3.130431 3.574251 4.516456 3.759550 5.895208 4.493192 4.559172 6.429281 6.964482 5.884028 5.844192 6.939387 4.444770 7.510195 7.966941 6.644395 6.188689 7.936731 2.560748 4.146134 0.000000 C10H9NO3S 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 0 214.17689999999988 AuxInfo=1/0/N:15,13,12,11,14,10,8,9,7,6,5,2,3,4,1/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:24SOO1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;;;s1s6;s6;s5s6;s7;s8;s8;s10s11;s9;s12s14;s10;s11;s12;s13;s14;s15;s5;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.8610119 0.4676867 0.3334078 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32219 LenC2= 5829 LenP2D= 19569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.11D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1063.25355041482 -1063.42029149154 -0.166741076725 -1063.18578363396 0.234507857582 -1062.72838235329 0.457401280668 -1062.72848347289 -0.000101119597 -1062.94239924704 -0.213915774152 -1061.79747010037 1.144929146667 -1062.06044982933 -0.262979728954 -1063.79347756533 -1.733027736002 -1063.82881097047 -0.035333405140 -1063.86591285223 -0.037101881763 -1063.87583550593 -0.009922653703 -1063.87882094884 -0.002985442903 -1063.87900211984 -0.000181171002 -1063.87904324853 -0.000041128693 -1063.87907230700 -0.000029058471 -1063.87909097091 -0.000018663907 -1063.87910803388 -0.000017062975 -1063.87914571863 -0.000037684742 -1063.87916949412 -0.000023775491 -1063.87917154587 -0.000002051753 -1063.87917168156 -0.000000135686 -1063.87917170531 -0.000000023754 -1063.87917170954 -0.000000004232 -1063.87917170992 -0.000000000380 -1063.87917170998 -0.000000000060 -1063.87917171 26 1.059656795790e+03 -4.695768326089e+03 1.474299451215e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093500. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.13D-15 1.33D-09 XBig12= 8.60D+02 1.57D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 2.32D+02 2.51D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.43D+00 2.30D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 8.83D-04 3.20D-03. 62 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 3.32D-07 6.03D-05. 13 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 5.24D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 9.03D-15 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.737 3.347 187.908 -8.011 -2.801 79.052 484.730 18.751 481.056 -26.796 -20.744 185.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1298.200S 2017-04-14T11:16:06.000+02:00 -88.32247 -18.80868 -18.79222 -18.79177 -14.00728 -9.97954 -9.97115 -9.95131 -9.93986 -9.93924 -9.93160 -9.93114 -9.91787 -9.91177 -9.90792 -7.91306 -5.93280 -5.93159 -5.93015 -1.00729 -0.92406 -0.90669 -0.85362 -0.81218 -0.76361 -0.72823 -0.69585 -0.67380 -0.64110 -0.58411 -0.58369 -0.54824 -0.50505 -0.49655 -0.48491 -0.46899 -0.45363 -0.44863 -0.42744 -0.41947 -0.40925 -0.39376 -0.38128 -0.37639 -0.37200 -0.35228 -0.33533 -0.32540 -0.31872 -0.29869 -0.28812 -0.28235 -0.27156 -0.26220 -0.25507 -0.24990 -0.24118 -0.17698 -0.13325 -0.10426 -0.06755 -0.05863 -0.01414 -0.01044 0.00717 0.03159 0.04032 0.07339 0.09557 0.10120 0.11669 0.11737 0.13377 0.13435 0.16064 0.16680 0.18589 0.20062 0.20770 0.22319 0.22497 0.23489 0.24730 0.25482 0.26903 0.28380 0.29816 0.30205 0.31702 0.33491 0.33822 0.34010 0.34473 0.36116 0.36783 0.37149 0.37172 0.37980 0.39308 0.39521 0.40399 0.40678 0.41674 0.42379 0.43094 0.44782 0.45603 0.47409 0.48067 0.49231 0.51658 0.54486 0.55183 0.56983 0.58876 0.59226 0.59738 0.60853 0.61339 0.63181 0.63521 0.67513 0.68431 0.70031 0.73121 0.75068 0.75877 0.77031 0.77348 0.79216 0.79983 0.82262 0.84266 0.84816 0.88585 0.92422 0.92652 0.95469 0.97496 0.97965 0.99733 1.03821 1.06186 1.09867 1.11233 1.15111 1.16980 1.19519 1.21412 1.22885 1.26362 1.33643 1.36245 1.42612 1.44206 1.50438 1.62940 5.03513 5.05587 5.09607 7.32468 22.23741 22.46984 22.54907 22.57154 22.59704 22.63904 22.65896 22.70076 22.74956 22.76628 31.51138 41.36145 41.40575 41.45608 191.55502 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 S O O O N C C C C C C C C C C H H H H H H H H H 0.943496 -0.599436 -0.507713 -0.474743 -0.708265 0.274028 -0.190222 0.464646 0.345219 -0.291929 -0.435621 -0.488001 -0.244881 -0.428193 -0.216995 0.302943 0.248613 0.243885 0.246030 0.218666 0.228632 0.378817 0.307922 0.383104 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 S O O O N C C C C C C C C C C 0.943496 -0.216332 -0.507713 -0.474743 -0.021526 0.274028 -0.190222 0.464646 0.345219 0.011013 -0.187009 -0.244116 0.001149 -0.209527 0.011637 0.00000 -1.16903298e+00 -2.20079317e-01 -7.52490142e-01 2.12737119e+02 3.34651274e+00 1.87908335e+02 -8.01133348e+00 -2.80148593e+00 7.90523752e+01 -2.6967 -0.0020 -0.0019 -0.0010 6.4245 9.5530 58.2222 84.0998 140.6359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2168 84.0966 140.6350 159.0431 168.3848 217.5942 232.9612 238.8715 247.9978 257.0102 288.1712 324.9264 371.6891 409.9224 437.2152 460.0100 469.2994 475.7367 493.4591 501.1881 529.1438 583.1150 585.1842 631.2302 720.2309 733.8554 754.2476 767.8747 776.9207 831.6424 832.3111 868.3940 876.6663 931.1111 965.6747 969.4426 989.8559 1002.0320 1017.5748 1080.4205 1088.1771 1134.7379 1157.8003 1183.4527 1194.8456 1240.7215 1337.9327 1380.3384 1383.8044 1402.6039 1435.3730 1468.5739 1504.6282 1586.0869 1590.4126 1611.7787 1700.1966 3125.2801 3136.3016 3141.2170 3152.2794 3163.4065 3172.2673 3359.0408 3505.3313 3630.9636 6.7838 6.8366 6.9372 5.1729 4.5726 6.1453 6.6617 2.6304 4.7739 5.0303 2.4842 3.1783 4.7304 9.6616 1.4128 4.2841 4.4177 3.2094 5.6900 8.1878 5.1885 5.3857 4.4196 3.1124 2.0641 1.8876 1.6490 1.6582 3.5750 2.7076 5.0274 1.4453 5.6484 1.4034 4.6825 1.5042 1.3927 1.4614 2.2267 2.1513 2.7680 1.4766 1.4575 1.2361 1.3938 1.7021 1.7430 2.5747 4.2912 4.1305 2.3723 3.4472 4.8347 5.3649 7.1941 6.4895 1.1243 1.0871 1.0884 1.0898 1.0908 1.0999 1.0992 1.0639 1.0664 1.0893 0.0135 0.0285 0.0808 0.0771 0.0764 0.1714 0.2130 0.0884 0.1730 0.1958 0.1215 0.1977 0.3850 0.9565 0.1591 0.5341 0.5733 0.4280 0.8163 1.2118 0.8559 1.0789 0.8917 0.7307 0.6308 0.5989 0.5527 0.5761 1.2714 1.1033 2.0520 0.6421 2.5577 0.7169 2.5727 0.8329 0.8040 0.8645 1.3585 1.4796 1.9312 1.1202 1.1511 1.0200 1.1724 1.5438 1.8383 2.8903 4.8414 4.7877 2.8797 4.3803 6.4488 7.9518 10.7213 9.9329 1.9149 6.2563 6.3077 6.3357 6.3864 6.4848 6.5174 7.0728 7.7203 8.4616 0.5692 0.2829 3.1913 0.0944 11.5597 6.0842 3.5831 2.7692 3.5371 5.4806 31.4249 54.2938 32.3176 40.4369 45.4402 39.6306 12.8329 6.6847 3.3506 85.4014 52.3542 13.2727 11.6598 3.3490 80.0532 127.9028 14.6853 11.0198 2.2667 107.1442 33.3105 2.6280 2.9486 0.7253 77.4371 17.3976 3.0361 68.1443 6.4771 2.5963 5.2765 11.8484 10.4988 7.6735 22.1838 4.9376 17.2111 28.9224 35.5004 25.1463 0.3963 64.6724 11.5653 32.9545 114.2452 4.8014 119.5682 10.7197 3.4936 11.6734 11.4251 25.2969 16.5279 274.9838 59.3051 51.0180 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.04 -0.02 0.04 0.13 0.09 -0.01 -0.03 -0.02 0.26 -0.22 -0.10 -0.03 0.00 0.05 -0.26 0.01 0.01 -0.05 0.01 0.01 -0.11 0.01 0.00 0.03 0.02 0.01 -0.06 0.01 0.00 -0.19 0.01 0.00 -0.06 0.04 -0.01 0.20 0.00 -0.01 -0.19 0.06 0.00 0.11 0.07 -0.01 0.25 0.01 0.00 -0.20 0.01 0.00 -0.02 0.04 -0.02 0.27 -0.01 -0.01 -0.27 0.07 -0.01 0.13 0.10 -0.02 0.39 -0.01 0.10 -0.25 0.05 0.04 -0.27 0.12 0.01 0.12 0.00 0.03 -0.02 0.14 -0.26 0.18 0.02 0.00 -0.18 -0.11 0.26 0.17 -0.03 -0.01 -0.18 0.00 -0.01 -0.04 0.00 0.00 -0.11 0.01 -0.01 0.10 -0.01 0.00 -0.13 -0.01 0.00 -0.07 0.00 0.00 0.19 0.01 -0.01 0.13 -0.01 0.01 0.09 -0.01 -0.01 -0.15 0.00 -0.01 -0.01 0.00 0.00 -0.12 0.01 0.00 0.32 0.02 0.00 0.25 -0.01 0.01 0.14 -0.02 0.00 -0.24 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