Gaussian 09 GINC-KIMIK2023 CBGUSER 000099786 EM64L-G09RevD.01 27-Jun-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 256.19369999999986 0 1 AuxInfo=1/0/N:12,13,11,14,15,9,10,8,16,17,18,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26SOOO1ON2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s5;s2;;s3s8;s8s9;s9;s10s12;s9;s2s3;s1s14;s4s6s16;s1s6s7;s11;s12;s13;s14;s15;s15;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31483.inp" -scrdir="/scratch/" chk=000099786.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 000099786 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 14 15 15 16 16 18 8 15 10 15 17 7 26 17 18 18 25 10 11 11 12 14 13 19 13 20 21 16 22 23 24 17 1.714 1.7562 1.3609 1.4424 1.3609 1.442 1.2236 1.3699 0.9722 1.383 1.2977 1.3627 1.0126 1.3761 1.3799 1.3969 1.406 1.4549 1.3798 1.0853 1.3969 1.0879 1.084 1.3487 1.088 1.0961 1.0961 1.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 16 8 10 7 17 5 5 18 2 2 10 11 11 12 3 3 8 8 8 9 9 9 13 10 10 12 9 9 16 2 2 2 3 3 23 1 1 14 4 4 6 1 1 6 1 2 3 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 15 15 26 18 18 25 25 10 11 11 12 14 14 8 13 13 9 19 19 13 20 20 12 21 21 16 22 22 3 23 24 23 24 24 14 17 17 6 16 16 6 7 7 89.745 100.9988 101.0169 101.9082 113.6916 114.0138 119.4199 126.4023 112.3282 125.9231 121.7486 120.5955 119.7577 119.6468 112.3185 125.9327 121.7488 117.6515 120.6522 121.6963 120.6057 120.4827 118.9117 117.6499 121.5092 120.8409 126.3275 114.1881 119.4844 113.3377 108.6693 108.663 108.6771 108.6797 108.7253 126.0578 110.0547 123.8875 125.4786 123.3634 111.158 115.3507 117.0617 127.5876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 15 15 8 8 8 15 15 10 10 10 26 26 18 18 17 17 5 5 25 25 2 2 11 11 2 2 10 10 12 12 14 14 11 11 14 14 11 11 12 12 3 3 8 8 9 9 20 20 9 9 22 22 1 1 14 14 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 16 18 18 8 8 15 15 15 10 10 15 15 15 7 7 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 14 17 6 7 10 11 3 23 24 8 13 2 23 24 18 25 4 16 1 7 1 6 1 6 3 13 3 13 9 19 9 19 8 19 8 19 13 20 13 20 16 22 16 22 12 21 12 21 10 21 10 21 1 17 1 17 4 6 4 6 -179.9713 -0.0065 0.0178 -179.9755 -0.0297 -179.9592 0.042 -120.8832 120.9661 0.0174 179.9521 -0.0374 120.8834 -120.9521 133.7265 -50.6323 -179.9292 0.0181 -0.0241 179.9685 178.2663 -1.7261 2.9842 -177.0082 0.0085 -179.9293 179.9414 0.0036 179.9131 -0.087 -0.0102 179.9897 0.0074 -179.9925 -179.9913 0.0088 0.002 179.9719 -179.9994 -0.0294 88.915 -91.1781 -91.0836 88.8233 -179.9229 0.0552 0.006 179.9841 -0.0086 -179.9869 -179.979 0.0427 -0.038 -179.9982 -179.9405 0.0993 179.944 -0.0046 -0.0902 179.9612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 142 156 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= 8256 NPrTT= 42596 LenC2= 6999 LenP2D= 22810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.18D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.01083 0.01138 0.01315 0.01335 0.01760 0.01912 0.01973 0.02058 0.02075 0.02099 0.02138 0.02174 0.02204 0.02246 0.02294 0.02343 0.02352 0.02766 0.04753 0.05703 0.07552 0.09828 0.11616 0.11885 0.14392 0.15679 0.15995 0.16008 0.16031 0.16406 0.19327 0.21418 0.22437 0.23241 0.23654 0.23816 0.24643 0.24798 0.24983 0.25274 0.25938 0.26195 0.27725 0.29663 0.32804 0.34116 0.34221 0.34721 0.35056 0.35124 0.35532 0.35919 0.36630 0.38403 0.40784 0.41378 0.43601 0.45051 0.45368 0.45773 0.47474 0.48129 0.48669 0.49029 0.49770 0.53159 0.55507 0.58168 0.58641 0.63349 0.92650 RFO step: Lambda=-3.04977418D-07. 1 2 3 0.00255422 0.00000335 0.00000000 0.00000262 0.00000173 0.00000173 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.48059 3.49710 2.67669 2.80822 2.66374 2.81894 2.37801 2.71533 1.92021 2.67814 2.51061 2.54859 1.92158 2.67277 2.62705 2.71576 2.70215 2.75801 2.64163 2.06367 2.67416 2.06988 2.06413 2.58563 2.08144 2.08394 2.08512 2.87631 1.49729 1.84644 1.84412 1.76289 1.96865 2.05644 1.96888 2.25732 1.92393 2.21948 2.13976 2.07941 2.16429 2.03949 1.93223 2.22976 2.12119 2.04886 2.09520 2.13912 2.14118 2.06854 2.07346 2.03596 2.12127 2.12596 2.31612 2.01899 1.94808 1.87771 1.90523 1.90564 1.89911 1.89895 1.97477 2.23112 1.93490 2.11717 2.18227 2.14308 1.95784 2.06610 2.13505 2.08202 3.13993 -0.00088 0.00115 3.13737 0.01590 -3.12902 -0.02447 -2.08254 2.03364 -0.01467 3.13011 0.02402 2.08605 -2.03841 0.01200 3.12153 -3.14126 0.00027 -0.00105 -3.13744 3.13548 -0.01153 0.03210 -3.11491 -0.00076 3.13788 -3.13920 -0.00056 -3.13780 0.00392 0.00008 -3.14139 0.00059 -3.14113 -3.14139 0.00007 -0.00084 3.14139 3.14112 0.00016 0.00267 -3.13992 -3.13931 0.00130 3.13842 -0.00272 0.00032 -3.14082 0.00037 3.14151 3.14132 -0.00072 0.00004 3.14077 -3.14060 0.00013 -3.14109 0.00057 0.00123 -3.14030 -0.00002 0.00004 0.00000 0.00003 0.00004 0.00001 -0.00008 -0.00009 -0.00015 -0.00005 -0.00015 0.00002 0.00000 -0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00011 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00007 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00006 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00009 0.00004 0.00004 0.00008 0.00002 -0.00005 -0.00009 -0.00001 -0.00005 0.00007 -0.00021 0.00003 -0.00011 0.00000 -0.00002 -0.00015 0.00011 -0.00006 0.00002 0.00006 -0.00001 -0.00001 0.00000 -0.00008 -0.00002 -0.00002 0.00001 -0.00011 0.00001 0.00000 -0.00024 -0.00005 -0.00025 0.00010 0.00014 0.00002 0.00001 -0.00003 0.00010 -0.00025 0.00015 0.00000 -0.00005 0.00004 -0.00004 0.00015 -0.00013 -0.00010 0.00010 0.00000 0.00002 0.00000 -0.00003 -0.00023 0.00000 0.00023 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00004 0.00013 0.00011 -0.00025 0.00007 0.00000 -0.00007 0.00012 0.00011 -0.00023 -0.00076 -0.00008 -0.00005 0.00028 0.00010 -0.00003 -0.00004 -0.00002 -0.00004 0.00009 0.00010 -0.00003 -0.00007 0.00000 -0.00111 -0.00101 0.00041 -0.00023 0.00018 -0.00015 0.00044 0.00078 0.00033 0.00067 -0.00012 -0.00013 0.00000 -0.00001 0.00017 0.00007 0.00003 -0.00007 0.00005 0.00014 -0.00040 -0.00030 -0.00015 -0.00018 0.00026 0.00023 0.00298 0.00271 0.00255 0.00228 -0.00009 -0.00004 -0.00008 -0.00003 0.00016 0.00011 0.00019 0.00014 0.00046 -0.00029 0.00073 -0.00003 -0.00043 0.00019 0.00020 0.00082 -0.00022 0.00046 0.00005 0.00010 0.00014 0.00009 -0.00012 -0.00013 -0.00013 0.00002 -0.00026 0.00002 -0.00003 -0.00007 -0.00001 0.00010 -0.00005 0.00007 -0.00002 -0.00005 0.00009 0.00000 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00026 0.00001 -0.00001 -0.00004 -0.00011 0.00004 0.00014 0.00011 -0.00011 0.00003 0.00005 -0.00008 -0.00003 -0.00017 0.00020 0.00003 -0.00011 0.00008 0.00006 0.00017 -0.00023 -0.00002 0.00008 -0.00006 -0.00001 0.00002 -0.00001 -0.00013 0.00021 -0.00008 -0.00002 -0.00003 0.00002 0.00000 -0.00006 0.00008 0.00010 -0.00002 -0.00007 -0.00015 0.00013 0.00002 -0.00004 -0.00006 0.00011 0.00003 -0.00009 0.00002 0.00034 -0.00004 -0.00015 -0.00002 0.00000 -0.00009 -0.00010 0.00023 0.00008 0.00003 0.00010 -0.00122 0.00285 -0.00033 -0.00012 0.00006 -0.00025 0.00102 0.00134 -0.00385 -0.00353 0.00009 -0.00021 0.00020 -0.00011 -0.00001 -0.00028 -0.00014 -0.00041 0.00008 0.00035 0.00068 0.00096 0.00023 0.00015 -0.00033 -0.00041 0.00008 0.00065 0.00067 0.00124 0.00004 -0.00031 0.00040 0.00005 -0.00046 -0.00011 -0.00038 -0.00003 0.00053 0.00066 -0.00002 0.00011 0.00034 0.00014 0.00023 0.00003 -0.00019 0.00037 0.00009 0.00014 0.00022 0.00011 -0.00018 -0.00022 -0.00015 -0.00003 -0.00019 -0.00019 0.00001 -0.00018 -0.00001 0.00008 -0.00020 0.00018 -0.00009 -0.00003 0.00014 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00027 -0.00010 0.00000 -0.00004 -0.00036 -0.00001 -0.00011 0.00021 0.00003 0.00005 0.00006 -0.00011 0.00007 -0.00042 0.00035 0.00003 -0.00015 0.00012 0.00002 0.00032 -0.00035 -0.00012 0.00018 -0.00005 0.00001 0.00003 -0.00004 -0.00036 0.00022 0.00015 -0.00004 -0.00005 0.00000 0.00001 -0.00003 0.00012 0.00023 0.00008 -0.00032 -0.00008 0.00013 -0.00005 0.00007 0.00005 -0.00013 -0.00073 -0.00016 -0.00003 0.00062 0.00006 -0.00018 -0.00006 -0.00002 -0.00013 -0.00001 0.00033 0.00005 -0.00004 0.00010 -0.00233 0.00184 0.00007 -0.00035 0.00023 -0.00040 0.00146 0.00212 -0.00352 -0.00286 -0.00003 -0.00034 0.00019 -0.00012 0.00015 -0.00021 -0.00011 -0.00047 0.00012 0.00050 0.00029 0.00066 0.00008 -0.00003 -0.00007 -0.00018 0.00306 0.00336 0.00322 0.00352 -0.00006 -0.00036 0.00032 0.00002 -0.00030 0.00000 -0.00019 0.00011 0.00099 0.00037 0.00070 0.00008 -0.00009 0.00032 0.00044 0.00085 3.48040 3.49747 2.67678 2.80836 2.66397 2.81905 2.37783 2.71511 1.92007 2.67811 2.51042 2.54839 1.92159 2.67259 2.62704 2.71584 2.70194 2.75819 2.64155 2.06364 2.67430 2.06986 2.06411 2.58559 2.08139 2.08391 2.08509 2.87657 1.49719 1.84644 1.84408 1.76253 1.96864 2.05634 1.96909 2.25735 1.92398 2.21954 2.13966 2.07949 2.16387 2.03983 1.93226 2.22961 2.12132 2.04888 2.09553 2.13877 2.14106 2.06872 2.07341 2.03597 2.12129 2.12592 2.31576 2.01921 1.94822 1.87766 1.90517 1.90564 1.89912 1.89892 1.97489 2.23135 1.93498 2.11685 2.18219 2.14321 1.95779 2.06618 2.13510 2.08190 3.13920 -0.00104 0.00112 3.13799 0.01596 -3.12920 -0.02453 -2.08256 2.03351 -0.01468 3.13043 0.02407 2.08601 -2.03832 0.00966 3.12337 -3.14118 -0.00008 -0.00081 -3.13784 3.13694 -0.00941 0.02858 -3.11777 -0.00079 3.13754 -3.13900 -0.00068 -3.13765 0.00370 -0.00003 3.14132 0.00071 -3.14063 -3.14110 0.00074 -0.00075 3.14136 3.14105 -0.00002 0.00573 -3.13656 -3.13609 0.00482 3.13837 -0.00308 0.00064 -3.14080 0.00007 3.14151 3.14113 -0.00061 0.00103 3.14114 -3.13990 0.00021 -3.14118 0.00090 0.00167 -3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000031 0.009137 0.002554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.080267e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 13 14 14 15 15 16 16 18 8 15 10 15 17 7 26 17 18 18 25 10 11 11 12 14 13 19 13 20 21 16 22 23 24 17 1.8419 1.8506 1.4164 1.486 1.4096 1.4917 1.2584 1.4369 1.0161 1.4172 1.3286 1.3487 1.0169 1.4144 1.3902 1.4371 1.4299 1.4595 1.3979 1.092 1.4151 1.0953 1.0923 1.3683 1.1014 1.1028 1.1034 1.5221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 16 8 10 7 17 5 5 18 2 2 10 11 11 12 3 3 8 8 8 9 9 9 13 10 10 12 9 9 16 2 2 2 3 3 23 1 1 14 4 4 6 1 1 6 1 2 3 5 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 15 15 15 16 16 16 17 17 17 18 18 18 18 15 15 26 18 18 25 25 10 11 11 12 14 14 8 13 13 9 19 19 13 20 20 12 21 21 16 22 22 3 23 24 23 24 24 14 17 17 6 16 16 6 7 7 85.7884 105.7932 105.6601 101.006 112.7955 117.8256 112.8087 129.3347 110.2332 127.1671 122.5995 119.1416 124.0045 116.8539 110.7084 127.7559 121.5355 117.391 120.0463 122.5627 122.6806 118.5189 118.8005 116.6518 121.5396 121.8086 132.7038 115.6795 111.6167 107.5848 109.1616 109.1854 108.8108 108.802 113.1461 127.8336 110.8614 121.3049 125.0349 122.7893 112.1758 118.3789 122.3294 119.291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 16 16 15 15 8 8 8 15 15 10 10 10 26 26 18 18 17 17 5 5 25 25 2 2 11 11 2 2 10 10 12 12 14 14 11 11 14 14 11 11 12 12 3 3 8 8 9 9 20 20 9 9 22 22 1 1 14 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 16 18 18 8 8 15 15 15 10 10 15 15 15 7 7 17 17 18 18 18 18 18 18 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.19369999999986 AuxInfo=1/0/N:12,13,11,14,15,9,10,8,16,17,18,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26SOOO1ON2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s5;s2;;s3s8;s8s9;s9;s10s12;s9;s2s3;s1s14;s4s6s16;s1s6s7;s11;s12;s13;s14;s15;s15;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.807754 0.000000 6.440146 2.409937 0.000000 3.803789 7.613362 8.470702 0.000000 3.913796 9.542436 10.321315 4.988880 0.000000 2.592311 7.868009 8.701206 2.318186 2.721079 0.000000 2.668109 8.279455 8.999381 4.670418 1.369881 2.387085 0.000000 4.808701 1.360938 2.273309 6.543538 8.663023 6.855173 7.404732 0.000000 3.226495 3.669188 4.105000 4.366923 6.996265 4.864724 5.856742 2.375828 0.000000 5.248435 2.273506 1.360856 7.119842 9.158689 7.407851 7.869717 1.376111 2.753088 0.000000 3.826313 2.441254 3.574231 5.204013 7.592763 5.608985 6.409992 1.379865 1.396922 2.407495 0.000000 3.863771 4.104972 3.669071 5.207310 7.614034 5.632059 6.446563 2.752956 1.406011 2.375721 2.434665 0.000000 4.871319 3.574309 2.441199 6.577676 8.706616 6.903774 7.462233 2.407412 2.434785 1.379768 2.828215 1.396918 0.000000 2.734577 4.904004 5.559283 2.912060 6.050524 3.646138 5.081661 3.713652 1.454903 4.207918 2.466904 2.473326 3.759368 0.000000 6.699769 1.442370 1.442026 8.707053 10.513147 8.923072 9.200512 2.163702 4.482628 2.163651 3.521221 4.482485 3.521060 5.866755 0.000000 1.713965 5.722602 6.449488 2.388136 4.702039 2.366946 3.765619 4.604150 2.502115 5.123515 3.359682 3.379755 4.655224 1.348699 6.722879 0.000000 2.625018 7.081900 7.907858 1.223581 4.092115 1.382960 3.565349 6.009315 3.875599 6.571269 4.701920 4.716361 6.052963 2.501996 8.149511 1.485531 0.000000 1.756248 7.429229 8.183977 3.407201 2.291886 1.297708 1.362663 6.465267 4.707733 6.966211 5.356589 5.388646 6.520853 3.788511 8.406582 2.448527 2.244744 0.000000 3.938620 2.736846 4.419950 5.032604 7.427046 5.449439 6.317869 2.146866 2.173142 3.389333 1.085336 3.427853 3.913408 2.710649 4.063525 3.417862 4.578759 5.273255 0.000000 3.985631 5.191882 4.572375 5.011537 7.445622 5.467218 6.365415 3.840883 2.170797 3.361333 3.420904 1.087929 2.145796 2.697444 5.509357 3.428645 4.578899 5.310093 4.331512 0.000000 5.610468 4.428004 2.750664 7.331776 9.330162 7.626007 8.096760 3.393763 3.421141 2.154599 3.912236 2.163128 1.084028 4.634695 4.075458 5.469904 6.818218 7.217930 4.997397 2.478715 0.000000 3.716308 5.405552 6.087125 2.648652 6.666194 4.061470 5.844936 4.262315 2.144186 4.758216 3.038757 3.027934 4.292803 1.087966 6.380351 2.108807 2.727509 4.497943 3.173684 3.131256 5.120481 0.000000 7.647306 2.072195 2.071995 9.352793 11.473362 9.761960 10.181506 2.915733 5.191381 2.915746 4.209312 5.191284 4.209252 6.549162 1.096088 7.515256 8.901313 9.330260 4.669526 6.197379 4.682327 6.922616 0.000000 6.984749 2.072144 2.072058 9.357378 10.680669 9.334205 9.344156 2.916297 5.191310 2.916290 4.209519 5.191182 4.209400 6.548923 1.096127 7.252831 8.693718 8.688473 4.669790 6.197269 4.682355 7.173171 1.781659 0.000000 2.862934 8.197983 8.823605 5.530559 2.065134 3.314621 1.012630 7.389476 6.075772 7.790010 6.542076 6.567102 7.435996 5.520568 9.025949 4.285801 4.367271 2.126039 6.512146 6.541682 8.022181 6.394493 10.050927 9.059279 0.000000 4.423058 9.816613 10.719399 5.710935 0.972170 3.459655 1.836107 9.043042 7.555958 9.610518 8.010205 8.240634 9.269236 6.678425 10.811532 5.341687 4.806336 2.933734 7.764060 8.163414 9.926852 7.330901 11.781674 10.902296 2.212386 0.000000 0.9559664 0.1672422 0.1564973 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74101 1.22739 0.97727 1.00668 1.08254 0.84944 1.79353 1.79692 1.80876 0.21064 0.21016 0.20867 0.65042 0.69272 0.83965 0.36705 0.42809 0.85737 1.13234 0.85927 0.95450 0.89195 1.02980 1.27691 1.13871 0.18671 0.40480 0.34218 1.13234 0.85927 0.95426 0.89196 1.10419 1.27702 1.06482 0.28115 0.40435 0.24386 1.13248 0.85919 0.97726 0.83767 1.31947 1.07291 1.00074 0.42750 0.20488 0.34119 1.13249 0.85919 0.96981 0.93242 0.88933 1.22261 1.29299 0.21328 0.37049 0.43518 1.15960 0.83044 0.88096 0.68987 1.13156 0.91989 0.93347 0.25634 -0.14479 0.27702 1.15908 0.83121 0.83225 0.67222 0.83861 1.01767 1.24327 0.03168 0.20103 0.43603 1.17425 0.81388 0.77614 0.24344 0.91594 0.86027 0.84894 -0.01254 0.15879 0.01727 1.17427 0.81394 0.75244 0.39659 0.89990 0.82037 0.92042 -0.08109 0.14088 -0.18126 1.17425 0.81389 0.77522 0.26566 0.78799 0.86402 0.97443 0.00863 0.15040 0.03599 1.17426 0.81402 0.74394 0.54263 0.89102 0.82533 0.94912 0.11957 0.20949 0.22922 1.17434 0.81405 0.74897 0.54063 0.89826 0.81198 0.92209 0.11416 0.23080 0.11325 1.17428 0.81410 0.74781 0.51643 0.90561 0.81708 0.93545 0.06235 0.19942 0.15233 1.17432 0.81393 0.75052 0.56244 0.92046 0.95352 0.75022 0.04022 0.14870 0.18543 1.17445 0.81398 0.77282 0.60148 0.85742 1.00716 0.69448 0.08379 0.19329 0.06208 1.17435 0.81382 0.76314 0.55095 0.96219 0.84670 0.84014 0.07146 -0.12217 0.28717 1.17444 0.81398 0.79886 0.18571 0.88823 0.88647 0.76937 0.25428 0.02737 0.16056 1.17432 0.81422 0.77860 0.39012 0.89352 0.89587 0.81595 0.17003 0.02789 0.22010 0.51390 0.21195 0.51712 0.22896 0.51528 0.22732 0.50933 0.20406 0.51965 0.24135 0.51982 0.24273 0.49069 0.16868 0.49825 0.14007 2.3217 7.2367 -0.2991 7.6059 -106.7779 -100.0085 -108.2489 -31.3708 1.4734 4.7127 -1.7661 5.0033 -3.2371 -31.3708 1.4734 4.7127 110.9706 53.7027 -7.5671 -31.8800 165.7309 44.6151 9.0781 -14.9237 -1.0055 -11.2919 -6552.8629 -874.9149 -493.7070 -562.8151 25.9789 -253.4941 14.1934 -68.6687 6.0944 -990.0957 -1257.3417 -256.0571 135.0821 12.6093 -4.8394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.19369999999986 AuxInfo=1/0/N:12,13,11,14,15,9,10,8,16,17,18,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26SOOO1ON2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s5;s2;;s3s8;s8s9;s9;s10s12;s9;s2s3;s1s14;s4s6s16;s1s6s7;s11;s12;s13;s14;s15;s15;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.305261 0.000000 6.942468 2.402705 0.000000 3.987392 7.915314 8.553855 0.000000 4.133814 9.393882 11.064961 4.957292 0.000000 2.743517 7.829742 9.092965 2.374792 2.671747 0.000000 2.813001 7.997302 9.750191 4.663906 1.436889 2.310231 0.000000 4.629743 1.416444 2.323224 6.692958 8.760304 6.900957 7.431863 0.000000 3.508696 3.772766 4.209417 4.363519 7.312477 5.029980 6.180677 2.415815 0.000000 5.768923 2.322165 1.409593 7.146409 9.846125 7.764210 8.579479 1.414369 2.814614 0.000000 3.317001 2.513590 3.644676 5.402985 7.423812 5.510848 6.129980 1.390175 1.437119 2.460016 0.000000 4.924370 4.174995 3.747799 5.049545 8.601410 6.178999 7.537164 2.773047 1.429914 2.394012 2.472118 0.000000 5.925998 3.646641 2.520728 6.462714 9.808860 7.485931 8.659545 2.454125 2.496466 1.397892 2.894550 1.415102 0.000000 2.890688 5.059782 5.668520 2.916613 6.176778 3.717391 5.203343 3.787230 1.459477 4.270585 2.557618 2.461732 3.789075 0.000000 6.723178 1.486044 1.491719 9.001998 10.837637 9.155380 9.453571 2.315254 4.677941 2.312433 3.676890 4.648221 3.684899 6.089412 0.000000 1.841850 5.650245 6.689152 2.444338 4.813499 2.439998 3.846582 4.572158 2.590535 5.339124 3.196570 3.795409 5.060014 1.368256 6.873287 0.000000 2.775929 7.172230 8.128435 1.258388 4.086593 1.417210 3.550032 6.072926 3.942971 6.750290 4.708436 4.939761 6.301937 2.520523 8.381758 1.522076 0.000000 1.850584 7.153868 8.706787 3.483012 2.385926 1.328558 1.348655 6.418789 4.937082 7.467358 5.062116 6.255074 7.431773 3.878249 8.561854 2.513252 2.287474 0.000000 2.533395 2.798716 4.476811 5.407580 6.660594 5.042100 5.302136 2.155323 2.224243 3.442465 1.092048 3.480060 3.986039 2.855822 4.191789 3.001903 4.502181 4.370428 0.000000 5.425612 5.269514 4.666940 4.685168 8.765226 6.202357 7.836352 3.868276 2.177152 3.388904 3.457566 1.095332 2.166964 2.634139 5.685046 3.992627 4.851555 6.505777 4.384042 0.000000 6.971430 4.499852 2.838290 7.137753 10.777332 8.375596 9.670214 3.450081 3.489740 2.178215 3.986823 2.196599 1.092293 4.658305 4.231334 5.984072 7.124394 8.414918 5.078205 2.518718 0.000000 3.817804 5.941924 6.207747 2.458524 6.588850 3.964478 5.802531 4.591552 2.176345 4.800480 3.504323 2.598157 4.013234 1.101450 6.830407 2.048342 2.579745 4.453925 3.933102 2.290293 4.685741 0.000000 7.283755 2.121377 2.121838 9.654010 11.357769 9.752003 9.963740 3.053181 5.373712 3.048145 4.354350 5.343507 4.359749 6.762370 1.102775 7.510436 9.015148 9.119332 4.792166 6.360627 4.828900 7.508385 0.000000 7.256340 2.122147 2.122191 9.620598 11.327410 9.720202 9.936361 3.033734 5.344587 3.028946 4.329778 5.314828 4.335703 6.731302 1.103398 7.479513 8.982698 9.089626 4.770049 6.330625 4.807611 7.476266 1.841248 0.000000 3.082658 7.919005 9.849108 5.595043 2.057053 3.281697 1.016859 7.529196 6.584463 8.770917 6.313271 7.988450 9.006508 5.780650 9.399741 4.474152 4.427006 2.142752 5.373948 8.402417 10.054014 6.499886 9.866144 9.837236 0.000000 4.119420 9.421839 10.912616 4.120460 1.016133 2.021815 1.911719 8.650348 6.971477 9.631141 7.276351 8.175741 9.453537 5.716416 10.822977 4.394414 3.409544 2.268865 6.633968 8.224153 10.370683 5.980393 11.377173 11.345774 2.800704 0.000000 0.9627523 0.1621564 0.1389122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 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 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= 8256 NPrTT= 42596 LenC2= 6909 LenP2D= 22424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1230.79243813577 -1229.75311316372 1.039324972054 -1230.66475966678 -0.911646503063 -1231.06685487511 -0.402095208330 -1231.13101105610 -0.064156180993 -1231.16192589286 -0.030914836755 -1231.16726019917 -0.005334306312 -1231.16779322256 -0.000533023391 -1231.16785988477 -0.000066662208 -1231.16787013454 -0.000010249776 -1231.16787729027 -0.000007155725 -1231.16787680202 0.000000488249 -1231.16787758414 -0.000000782119 -1231.16787765329 -0.000000069153 -1231.16787770069 -0.000000047403 -1231.16787770466 -0.000000003967 -1231.16787770499 -0.000000000332 -1231.16787770500 -0.000000000004 -1231.16787770498 0.000000000014 -1231.16787770 19 1.228353133796e+03 -5.594318364449e+03 1.785220163904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13426185e-01 2.84712055e+00 -1.17681779e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.052070558 0.066098270 -0.019122850 0.009864455 0.007506150 0.017206412 0.020416885 0.007905727 -0.005076900 -0.006979638 -0.050429127 0.011095843 -0.042259028 0.001566047 -0.012148374 -0.043850829 0.001464478 0.004250916 0.037309902 -0.021231613 0.005027005 -0.040534653 -0.017041072 0.005024618 -0.001021454 0.003604545 -0.010143509 -0.024010330 -0.016433012 -0.032984366 -0.000701407 0.001982721 0.013999567 -0.005933820 -0.004209650 -0.005809840 0.002809615 -0.001534927 -0.012654586 -0.004573807 -0.009774769 0.002373449 0.063207583 0.032251169 0.025639908 0.015980376 -0.034216682 0.005230208 0.002541270 0.016368102 -0.003673378 -0.013145148 0.008786434 -0.000153039 -0.002554940 -0.000100544 0.004771224 -0.003843949 -0.001882896 -0.001941181 0.003653381 0.000638465 -0.005259893 -0.010235984 -0.007635746 0.002468518 0.004780665 -0.004836354 0.002073685 -0.000432123 0.007125134 -0.000178451 0.007223547 0.004098479 -0.007667741 -0.019781125 0.009930671 0.017652757 0.066098270 0.019751502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.23732836126 -1231.23739941938 -0.000071058125 -1231.23739497552 0.000004443862 -1231.23740025882 -0.000005283300 -1231.23740029099 -0.000000032165 -1231.23740035329 -0.000000062304 -1231.23740035890 -0.000000005614 -1231.23740035906 -0.000000000154 -1231.23740035906 0.000000000001 -1231.23740035908 -0.000000000025 -1231.23740036 10 1.226530102895e+03 -5.522180633772e+03 1.750027680524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.139171 -18.833960 -18.832214 -18.828431 -18.749528 -14.117853 -14.016514 -10.034805 -10.032390 -10.013350 -9.992233 -9.990077 -9.959318 -9.943715 -9.935468 -9.934153 -9.933652 -9.930247 -7.740250 -5.762744 -5.758817 -5.749847 -1.048624 -1.036203 -0.965585 -0.957921 -0.896734 -0.821312 -0.811264 -0.766978 -0.727233 -0.708933 -0.684983 -0.652612 -0.632330 -0.590680 -0.584534 -0.549263 -0.530467 -0.502840 -0.493916 -0.488214 -0.478791 -0.468385 -0.458646 -0.427740 -0.426324 -0.420475 -0.403133 -0.381463 -0.380737 -0.376109 -0.372002 -0.364596 -0.359473 -0.336617 -0.334860 -0.332312 -0.327118 -0.320088 -0.304089 -0.279718 -0.262060 -0.246183 -0.225704 -0.217892 -0.217625 -0.194888 -0.110260 -0.055706 -0.053410 -0.052221 -0.034732 -0.011086 0.008608 0.028318 0.034582 0.040762 0.042079 0.061383 0.086880 0.093357 0.094791 0.110797 0.117305 0.137198 0.155082 0.163726 0.166265 0.176519 0.193108 0.200429 0.212029 0.216868 0.227894 0.230351 0.235120 0.248132 0.257747 0.258955 0.264748 0.268578 0.288195 0.289211 0.298842 0.306872 0.317429 0.329077 0.333653 0.344001 0.349129 0.359398 0.365534 0.373143 0.375851 0.385039 0.391524 0.402797 0.410952 0.419299 0.423808 0.424263 0.437984 0.457196 0.458871 0.481866 0.482980 0.494708 0.500984 0.514595 0.528372 0.537847 0.542423 0.575775 0.582287 0.598112 0.598282 0.605278 0.619454 0.651077 0.663977 0.682619 0.696470 0.708298 0.724383 0.737051 0.737509 0.763176 0.781093 0.789790 0.795449 0.807451 0.815615 0.835423 0.843193 0.857215 0.866559 0.922541 0.936873 0.948773 0.960245 0.975140 0.987165 1.016369 1.028468 1.054075 1.060551 1.078695 1.083817 1.121348 1.157005 1.190810 1.204659 1.296551 1.321626 1.395068 1.415274 1.422413 1.575834 1.680218 1.731064 1.734108 5.075875 5.116619 5.266827 7.481497 22.242158 22.407895 22.427928 22.447666 22.496364 22.538218 22.568281 22.625145 22.693777 22.750720 22.765883 31.396598 31.506756 41.427173 41.511216 41.522690 41.545648 191.753531 121.095871 29.118438 29.116249 29.116327 29.117237 22.046165 22.045576 15.959602 15.955195 15.956979 15.953836 15.953495 15.953695 15.955302 15.953272 15.954617 15.953571 15.955003 18.392779 17.453796 17.459233 17.473134 2.310149 2.365087 2.816870 2.496536 2.218763 2.257126 1.568894 1.866119 1.917098 1.718122 1.938637 1.755868 1.800015 1.751635 1.659401 1.945654 1.806878 1.802897 1.522420 1.665614 1.196845 1.623168 1.691587 1.344635 1.529680 1.491462 1.849483 1.959490 1.121634 1.949286 1.467741 1.835278 2.207791 2.155238 2.364494 1.830502 1.793981 1.349140 1.909128 1.577501 2.008148 1.571175 1.806093 2.377852 2.230231 1.900335 1.801452 1.688152 2.528793 1.846737 2.505033 1.923146 2.159980 2.367951 2.387954 2.093715 1.667138 2.202701 1.272757 1.836386 2.217265 1.612060 1.499346 1.430543 1.799207 1.664162 1.378680 2.455721 1.987572 1.619971 1.677261 1.018636 1.622344 1.935863 1.378517 1.294625 1.658733 1.787306 1.291355 1.815020 1.406772 1.533337 1.323247 1.897092 1.398259 1.980571 2.179701 1.473776 2.143490 2.344336 1.377902 1.834216 2.363973 1.939687 2.199599 2.436672 2.451711 1.486028 1.928367 2.129122 2.366490 1.521910 2.920487 2.150784 1.700924 2.119434 2.706068 1.949612 2.780262 2.384755 2.220966 2.710182 2.559667 2.456757 2.156030 2.633886 2.498925 2.479291 2.459475 2.432056 2.739274 2.492953 2.713646 2.664237 2.233414 2.377492 2.648243 2.477867 2.731087 2.642295 2.779922 2.496732 2.612275 2.802149 2.623511 2.851556 2.890848 2.818186 2.756613 2.872733 2.809015 2.914946 2.935576 2.710577 2.563973 2.850623 3.082518 3.080737 2.887664 3.049802 2.754054 3.881203 2.865960 3.401671 3.403602 3.013533 4.848282 5.136543 5.471042 5.382612 13.836467 13.884954 13.866547 29.827254 57.409186 57.401226 57.403769 57.395173 57.399474 57.405267 57.400258 57.396153 57.400879 57.398154 57.385736 80.070083 80.071817 105.849617 105.844457 105.839167 105.844565 495.364813 1.226530102895D+03 PT3512.800S 2017-06-27T22:21:25.000+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 S O O O O N N C C C C C C C C C C C H H H H H H H H 0.251689 -0.217175 -0.213224 -0.173287 -0.317784 0.065641 -0.263044 0.203618 0.343552 0.149523 -0.498604 -0.368527 -0.324861 -0.299772 -0.260964 -0.187747 0.040724 -0.180606 0.274155 0.253916 0.257399 0.286606 0.239002 0.237456 0.340630 0.361684 0.00000 -14.11785 -14.01651 -10.03481 -10.03239 -10.01335 -9.99223 -9.99008 -9.95932 -9.94372 -9.93547 -9.93415 -9.93365 -9.93025 -7.74025 -5.76274 -5.75882 -5.74985 -1.04862 -1.03620 -0.96559 -0.95792 -0.89673 -0.82131 -0.81126 -0.76698 -0.72723 -0.70893 -0.68498 -0.65261 -0.63233 -0.59068 -0.58453 -0.54926 -0.53047 -0.50284 -0.49392 -0.48821 -0.47879 -0.46838 -0.45865 -0.42774 -0.42632 -0.42048 -0.40313 -0.38146 -0.38074 -0.37611 -0.37200 -0.36460 -0.35947 -0.33662 -0.33486 -0.33231 -0.32712 -0.32009 -0.30409 -0.27972 -0.26206 -0.24618 -0.22570 -0.21789 -0.21763 -0.19489 -0.11026 -0.05571 -0.05341 -0.05222 -0.03473 -0.01109 0.00861 0.02832 0.03458 0.04076 0.04208 0.06138 0.08688 0.09336 0.09479 0.11080 0.11730 0.13720 0.15508 0.16373 0.16626 0.17652 0.19311 0.20043 0.21203 0.21687 0.22789 0.23035 0.23512 0.24813 0.25775 0.25895 0.26475 0.26858 0.28820 0.28921 0.29884 0.30687 0.31743 0.32908 0.33365 0.34400 0.34913 0.35940 0.36553 0.37314 0.37585 0.38504 0.39152 0.40280 0.41095 0.41930 0.42381 0.42426 0.43798 0.45720 0.45887 0.48187 0.48298 0.49471 0.50098 0.51459 0.52837 0.53785 0.54242 0.57578 0.58229 0.59811 0.59828 0.60528 0.61945 0.65108 0.66398 0.68262 0.69647 0.70830 0.72438 0.73705 0.73751 0.76318 0.78109 0.78979 0.79545 0.80745 0.81561 0.83542 0.84319 0.85722 0.86656 0.92254 0.93687 0.94877 0.96024 0.97514 0.98716 1.01637 1.02847 1.05407 1.06055 1.07869 1.08382 1.12135 1.15700 1.19081 1.20466 1.29655 1.32163 1.39507 1.41527 1.42241 1.57583 1.68022 1.73106 1.73411 5.07587 5.11662 5.26683 7.48150 22.24216 22.40790 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1.03784 -0.13741 -0.43516 1.61631 0.34628 0.21676 -0.05432 1.15788 0.96706 -0.79850 -0.11565 0.97494 -0.11182 0.16472 -0.09589 -0.15171 -0.12683 0.43871 -0.14953 -0.03709 0.24966 0.23030 -0.60009 -0.12409 -0.01304 0.02193 0.00113 -0.00561 0.10337 -0.00179 0.00522 0.02822 0.00228 -0.00099 -0.00069 -0.00533 0.00477 -0.00965 0.00645 -0.00910 -0.00408 0.02922 0.02880 -0.09437 0.00133 0.00105 -0.00058 -0.00064 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22728 0.97880 1.00597 1.09314 0.86251 1.79035 1.79797 1.80623 0.21170 0.21057 0.20956 0.59980 0.69757 0.80010 0.40536 0.57169 0.80894 1.13241 0.85925 0.95422 0.90870 0.96046 1.16687 1.27919 0.17481 0.38408 0.44357 1.13242 0.85924 0.95543 0.90844 1.08318 1.07271 1.24857 0.31564 0.26806 0.40865 1.13254 0.85914 0.97867 0.85748 1.30536 1.04039 1.02147 0.43655 0.25047 0.33021 1.13256 0.85916 0.97080 0.93116 0.86431 1.17717 1.32275 0.26049 0.35758 0.48498 1.15967 0.83045 0.87385 0.74248 1.08020 0.92357 0.95125 0.32408 0.01388 0.24403 1.15917 0.83114 0.83474 0.70474 0.83358 1.05849 1.17163 0.05635 0.23443 0.36853 1.17438 0.81389 0.77144 0.32400 0.94410 0.78978 0.83027 -0.05652 0.06100 0.16324 1.17434 0.81396 0.75416 0.41445 0.90645 0.87966 0.82137 -0.12656 -0.26224 0.06710 1.17439 0.81393 0.77488 0.32409 0.75116 0.93664 0.87065 0.01482 0.02337 0.14584 1.17429 0.81399 0.74377 0.57911 0.90663 0.90341 0.83098 0.11842 0.16855 0.22187 1.17439 0.81404 0.75195 0.56958 0.91137 0.89278 0.80029 0.10895 0.16777 0.22316 1.17432 0.81413 0.74600 0.55222 0.93054 0.88564 0.82183 0.08270 0.12699 0.20720 1.17437 0.81387 0.75209 0.59437 0.91621 0.90499 0.79222 -0.02974 0.13261 0.18236 1.17463 0.81398 0.77845 0.62253 0.75641 0.77947 0.95495 0.05510 0.09012 0.17730 1.17448 0.81380 0.74181 0.71016 0.93382 0.79741 0.83045 0.06401 -0.00152 0.20511 1.17456 0.81404 0.79576 0.22951 0.86883 0.84054 0.77649 0.23594 0.04543 0.13271 1.17443 0.81420 0.77305 0.39774 0.86352 0.86239 0.82427 0.08176 0.06951 0.17619 0.51121 0.23264 0.51413 0.24218 0.51014 0.23147 0.50418 0.22750 0.51380 0.24201 0.51377 0.24299 0.48384 0.16428 0.45395 0.14625 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 S O O O O N N C C C C C C C C C C C H H H H H H H H 0.181367 -0.263559 -0.252342 -0.212284 -0.360962 -0.143468 -0.252814 0.184421 0.557307 0.170225 -0.461028 -0.414280 -0.341563 -0.233349 -0.202934 -0.269535 0.086206 -0.037069 0.256150 0.243692 0.258390 0.268319 0.244185 0.243243 0.351880 0.399800 0.00000 1.82421538e+00 1.43436751e+00 7.58176919e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6367 3.6458 1.9271 6.2052 -109.9476 -104.8631 -111.1979 -9.6084 -5.9296 4.0771 -1.2780 3.8064 -2.5284 -9.6084 -5.9296 4.0771 190.8269 -42.4575 4.3004 31.6456 51.1208 38.3478 23.9898 -16.0866 9.8076 8.4376 -7549.6523 -1065.5756 -439.6130 527.9785 278.4472 90.2958 -222.2278 137.7791 -272.1957 -1384.3944 -1320.5833 -236.5672 -68.7969 -67.8448 35.0984 0 -1231.2374004 7.162E-9 5.566E-5 -0.9501765,2.8299747,-1.8797982,-7.1435871,-4.4085141,3.031241 C01 [X(C11H8N2O4S1)] 1.8242154 1.4343675 0.7581769 @ 0.000055486 0.000012509 -0.000023643 -0.000027465 -0.000013017 -0.000006152 0.000027215 -0.000010761 -0.000000090 -0.000007777 0.000084878 0.000020756 0.000024434 -0.000084164 -0.000015164 0.000105748 0.000111150 0.000036231 -0.000104628 0.000045095 -0.000202247 0.000047772 -0.000015943 -0.000011764 -0.000001013 -0.000079335 0.000041403 -0.000110722 0.000038736 -0.000017316 0.000029245 0.000039381 -0.000008708 -0.000029826 0.000038456 -0.000047120 0.000049471 -0.000013018 0.000043569 -0.000036341 0.000085014 -0.000025053 0.000050837 0.000016531 0.000010781 0.000046859 0.000006351 -0.000019031 -0.000064813 -0.000092769 0.000020485 -0.000080242 -0.000181998 -0.000000733 -0.000020051 -0.000040877 0.000018787 0.000010244 -0.000002117 -0.000001285 -0.000004842 -0.000000302 0.000002981 -0.000016776 -0.000024731 0.000025119 -0.000002594 0.000001591 0.000000302 -0.000000571 -0.000003973 0.000001080 0.000003659 -0.000043980 0.000080327 0.000056692 0.000127295 0.000076486 256.19369999999986 AuxInfo=1/0/N:12,13,11,14,15,9,10,8,16,17,18,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26SOOO1ON2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s5;s2;;s3s8;s8s9;s9;s10s12;s9;s2s3;s1s14;s4s6s16;s1s6s7;s11;s12;s13;s14;s15;s15;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000099786 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.19369999999986 0 1 AuxInfo=1/0/N:12,13,11,14,15,9,10,8,16,17,18,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26SOOO1ON2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s5;s2;;s3s8;s8s9;s9;s10s12;s9;s2s3;s1s14;s4s6s16;s1s6s7;s11;s12;s13;s14;s15;s15;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32458.inp" -scrdir="/scratch/" chk=000099786-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 000099786 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000067 0.043078 0.011794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.774055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.3854546208 204 476 204 68 68 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 0 256.19369999999986 AuxInfo=1/0/N:12,13,11,14,15,9,10,8,16,17,18,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26SOOO1ON2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s5;s2;;s3s8;s8s9;s9;s10s12;s9;s2s3;s1s14;s4s6s16;s1s6s7;s11;s12;s13;s14;s15;s15;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.305261 0.000000 6.942468 2.402705 0.000000 3.987392 7.915314 8.553855 0.000000 4.133814 9.393881 11.064961 4.957292 0.000000 2.743517 7.829742 9.092965 2.374792 2.671748 0.000000 2.813000 7.997302 9.750190 4.663906 1.436889 2.310231 0.000000 4.629743 1.416444 2.323224 6.692958 8.760304 6.900956 7.431862 0.000000 3.508696 3.772767 4.209417 4.363519 7.312477 5.029980 6.180677 2.415815 0.000000 5.768923 2.322165 1.409592 7.146410 9.846125 7.764210 8.579479 1.414369 2.814615 0.000000 3.317001 2.513590 3.644676 5.402985 7.423811 5.510848 6.129979 1.390175 1.437120 2.460017 0.000000 4.924370 4.174995 3.747799 5.049545 8.601410 6.178998 7.537164 2.773047 1.429914 2.394012 2.472118 0.000000 5.925998 3.646640 2.520728 6.462714 9.808860 7.485931 8.659545 2.454124 2.496466 1.397892 2.894549 1.415102 0.000000 2.890688 5.059782 5.668520 2.916613 6.176778 3.717391 5.203343 3.787229 1.459476 4.270585 2.557617 2.461732 3.789075 0.000000 6.723177 1.486044 1.491719 9.001998 10.837636 9.155380 9.453570 2.315254 4.677941 2.312433 3.676890 4.648221 3.684899 6.089411 0.000000 1.841851 5.650245 6.689152 2.444338 4.813499 2.439998 3.846582 4.572157 2.590535 5.339124 3.196570 3.795409 5.060014 1.368256 6.873287 0.000000 2.775930 7.172230 8.128435 1.258388 4.086593 1.417210 3.550032 6.072926 3.942970 6.750290 4.708436 4.939760 6.301937 2.520523 8.381758 1.522076 0.000000 1.850585 7.153868 8.706787 3.483012 2.385926 1.328558 1.348655 6.418789 4.937082 7.467359 5.062116 6.255075 7.431773 3.878249 8.561854 2.513253 2.287475 0.000000 2.533395 2.798715 4.476811 5.407581 6.660594 5.042100 5.302136 2.155323 2.224243 3.442465 1.092048 3.480060 3.986038 2.855822 4.191788 3.001903 4.502181 4.370429 0.000000 5.425613 5.269514 4.666940 4.685168 8.765226 6.202356 7.836352 3.868276 2.177152 3.388904 3.457566 1.095332 2.166964 2.634140 5.685046 3.992627 4.851555 6.505777 4.384042 0.000000 6.971430 4.499852 2.838289 7.137753 10.777332 8.375595 9.670213 3.450080 3.489739 2.178214 3.986823 2.196599 1.092293 4.658304 4.231334 5.984072 7.124394 8.414918 5.078204 2.518718 0.000000 3.817804 5.941924 6.207747 2.458523 6.588849 3.964477 5.802531 4.591552 2.176345 4.800481 3.504323 2.598157 4.013234 1.101450 6.830408 2.048342 2.579744 4.453925 3.933102 2.290294 4.685741 0.000000 7.283756 2.121377 2.121838 9.654011 11.357768 9.752003 9.963740 3.053182 5.373714 3.048146 4.354351 5.343508 4.359750 6.762371 1.102775 7.510437 9.015148 9.119333 4.792166 6.360627 4.828901 7.508386 0.000000 7.256341 2.122148 2.122191 9.620599 11.327410 9.720203 9.936361 3.033734 5.344588 3.028947 4.329779 5.314829 4.335703 6.731302 1.103399 7.479513 8.982698 9.089627 4.770049 6.330625 4.807611 7.476266 1.841248 0.000000 3.082658 7.919004 9.849108 5.595043 2.057053 3.281697 1.016858 7.529196 6.584463 8.770917 6.313271 7.988450 9.006507 5.780650 9.399741 4.474152 4.427006 2.142751 5.373948 8.402417 10.054013 6.499886 9.866144 9.837236 0.000000 4.119420 9.421838 10.912616 4.120461 1.016133 2.021815 1.911718 8.650347 6.971477 9.631141 7.276351 8.175741 9.453536 5.716416 10.822977 4.394414 3.409544 2.268865 6.633968 8.224153 10.370683 5.980393 11.377173 11.345775 2.800704 0.000000 C11H8N2O4S 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 0 256.19369999999986 AuxInfo=1/0/N:12,13,11,14,15,9,10,8,16,17,18,6,7,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,14.1/rA:26SOOO1ON2NC3C3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;s5;s2;;s3s8;s8s9;s9;s10s12;s9;s2s3;s1s14;s4s6s16;s1s6s7;s11;s12;s13;s14;s15;s15;s7;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9627521 0.1621564 0.1389122 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= 8256 NPrTT= 42596 LenC2= 6909 LenP2D= 22424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.64D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1230.88904843919 -1229.82684925788 1.062199181309 -1230.77375265854 -0.946903400656 -1231.11981188373 -0.346059225186 -1231.18986158639 -0.070049702668 -1231.23129746189 -0.041435875496 -1231.23680366985 -0.005506207962 -1231.23729026250 -0.000486592651 -1231.23742353211 -0.000133269609 -1231.23744185453 -0.000018322423 -1231.23742694948 0.000014905057 -1231.23742561352 0.000001335960 -1231.23742737798 -0.000001764462 -1231.23742733217 0.000000045809 -1231.23742740471 -0.000000072541 -1231.23742741047 -0.000000005754 -1231.23742741107 -0.000000000609 -1231.23742741112 -0.000000000041 -1231.23742741115 -0.000000000037 -1231.23742741 19 1.226529866664e+03 -5.522180071156e+03 1.750027322461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939955. 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= 20910 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= 1.14D-14 1.23D-09 XBig12= 1.60D+03 3.58D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.14D-14 1.23D-09 XBig12= 3.22D+02 3.11D+00. 78 vectors produced by pass 2 Test12= 1.14D-14 1.23D-09 XBig12= 2.10D+00 1.62D-01. 78 vectors produced by pass 3 Test12= 1.14D-14 1.23D-09 XBig12= 3.08D-03 8.27D-03. 73 vectors produced by pass 4 Test12= 1.14D-14 1.23D-09 XBig12= 1.56D-06 1.27D-04. 21 vectors produced by pass 5 Test12= 1.14D-14 1.23D-09 XBig12= 1.19D-10 1.38D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.23D-09 XBig12= 1.96D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.639 8.089 186.114 0.160 0.031 65.121 760.754 26.542 470.242 0.386 0.447 96.912 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1390.200S 2017-06-27T22:27:43.000+02:00 -88.13916 -18.83396 -18.83222 -18.82843 -18.74953 -14.11786 -14.01652 -10.03481 -10.03238 -10.01335 -9.99225 -9.99009 -9.95932 -9.94372 -9.93547 -9.93417 -9.93367 -9.93026 -7.74024 -5.76274 -5.75881 -5.74984 -1.04863 -1.03621 -0.96559 -0.95792 -0.89674 -0.82132 -0.81127 -0.76698 -0.72723 -0.70894 -0.68498 -0.65262 -0.63233 -0.59069 -0.58454 -0.54926 -0.53047 -0.50284 -0.49392 -0.48822 -0.47880 -0.46839 -0.45865 -0.42774 -0.42633 -0.42048 -0.40313 -0.38147 -0.38075 -0.37611 -0.37201 -0.36460 -0.35947 -0.33662 -0.33486 -0.33231 -0.32712 -0.32009 -0.30408 -0.27972 -0.26206 -0.24619 -0.22571 -0.21789 -0.21763 -0.19489 -0.11026 -0.05571 -0.05341 -0.05223 -0.03473 -0.01109 0.00860 0.02831 0.03458 0.04076 0.04207 0.06135 0.08687 0.09335 0.09479 0.11078 0.11728 0.13719 0.15507 0.16372 0.16624 0.17651 0.19309 0.20040 0.21201 0.21679 0.22789 0.23035 0.23511 0.24814 0.25775 0.25894 0.26470 0.26856 0.28817 0.28917 0.29876 0.30684 0.31740 0.32903 0.33365 0.34400 0.34914 0.35939 0.36554 0.37312 0.37581 0.38503 0.39145 0.40277 0.41093 0.41924 0.42381 0.42428 0.43800 0.45721 0.45887 0.48187 0.48296 0.49471 0.50098 0.51461 0.52837 0.53785 0.54244 0.57576 0.58228 0.59812 0.59829 0.60527 0.61948 0.65109 0.66399 0.68265 0.69647 0.70830 0.72438 0.73705 0.73751 0.76320 0.78108 0.78978 0.79545 0.80746 0.81561 0.83544 0.84319 0.85720 0.86656 0.92254 0.93683 0.94879 0.96017 0.97513 0.98714 1.01637 1.02847 1.05408 1.06053 1.07867 1.08377 1.12131 1.15699 1.19078 1.20466 1.29656 1.32161 1.39502 1.41522 1.42238 1.57583 1.68023 1.73105 1.73411 5.07587 5.11662 5.26681 7.48150 22.24215 22.40789 22.42792 22.44766 22.49636 22.53821 22.56827 22.62514 22.69376 22.75071 22.76588 31.39659 31.50676 41.42717 41.51121 41.52269 41.54565 191.75354 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 S O O O O N N C C C C C C C C C C C H H H H H H H H 0.181230 -0.263540 -0.252326 -0.212256 -0.360964 -0.143498 -0.252842 0.184433 0.557208 0.170158 -0.461031 -0.414295 -0.341532 -0.233354 -0.202921 -0.269562 0.086144 -0.036821 0.256185 0.243733 0.258403 0.268339 0.244176 0.243248 0.351890 0.399796 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 S O O O O N N C C C C C C C C C C C 0.181230 -0.263540 -0.252326 -0.212256 0.038831 -0.143498 0.099048 0.184433 0.557208 0.170158 -0.204845 -0.170562 -0.083129 0.034985 0.284502 -0.269562 0.086144 -0.036821 0.00000 1.68321536e+00 -1.76796909e+00 3.18861150e-02 3.62639290e+02 8.08933322e+00 1.86114074e+02 1.59647475e-01 3.07319828e-02 6.51213021e+01 -23.7481 0.0013 0.0015 0.0018 2.4013 4.3181 8.9871 28.8474 42.8863 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 -23.6331 28.6467 42.8707 63.9753 82.1953 149.7369 150.2509 188.7953 199.8556 200.4610 226.9976 232.2884 291.0507 333.9830 370.8122 403.8109 411.8794 442.7284 476.0264 491.7321 497.2405 573.8718 590.3970 596.0828 604.0751 615.6902 669.5874 685.8333 715.8711 728.6388 758.0985 782.0666 807.9483 816.2667 840.1701 852.5159 925.7882 928.8371 958.7952 966.8464 977.1447 986.0696 1060.3714 1063.7184 1120.5228 1126.4562 1144.4106 1208.2890 1222.0979 1266.4599 1270.9527 1310.2515 1352.1269 1365.6253 1390.7163 1457.1669 1478.8911 1487.7010 1498.0001 1563.3982 1597.1228 1609.0090 1624.8154 1643.8114 3020.1536 3086.1168 3100.9623 3147.2087 3179.4614 3186.4037 3198.7856 3636.6688 2.2894 6.2889 13.9905 8.3799 9.0517 9.8793 7.6184 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