Gaussian 09 GINC-KIMIK2066 CBGUSER 000087964 EM64L-G09RevD.01 16-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 240.21589999999986 0 1 AuxInfo=1/0/N:15,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:10.1,11.1,12.1,13.1/rA:29SSO1O1O1O1NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s7s9;s8;s8s11;s1;s2;s13s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5962.inp" -scrdir="/scratch/" chk=000087964.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087964 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 3 4 7 13 5 6 8 14 9 10 11 12 10 16 17 18 19 12 20 21 22 23 15 24 25 15 26 27 28 29 1.4528 1.4528 1.705 1.7645 1.4527 1.4528 1.705 1.7647 1.4691 1.4693 1.4691 1.4693 1.4986 1.0805 1.0776 1.0789 1.0798 1.4986 1.0776 1.0806 1.0797 1.0788 1.52 1.0947 1.0948 1.5198 1.0948 1.0949 1.0968 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 7 7 10 10 16 7 7 9 9 18 8 8 12 12 20 8 8 11 11 22 1 1 1 15 15 24 2 2 2 15 15 26 13 13 13 14 14 28 1 1 1 1 1 1 2 2 2 2 2 2 7 7 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 13 7 13 13 6 8 14 8 14 14 9 10 11 12 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 120.8349 108.8298 108.2158 108.8368 108.2272 99.8628 120.8484 108.8407 108.2044 108.8384 108.2153 99.8559 114.5037 114.5461 114.5069 114.5438 111.9625 117.2567 118.3143 119.9981 116.6742 115.6367 112.0717 119.717 118.5444 117.3955 117.2563 111.9626 119.9975 118.3132 116.6749 112.0736 115.6364 118.5462 119.7168 117.3949 111.3599 107.7049 107.6062 110.3889 110.5421 109.1391 111.3667 107.6931 107.5991 110.3945 110.5453 109.1417 111.2628 109.7908 109.9074 109.9077 109.7856 106.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3 3 4 4 13 13 3 3 3 4 4 4 7 7 7 5 5 6 6 14 14 5 5 5 6 6 6 8 8 8 1 1 1 1 2 2 2 2 16 16 17 17 20 20 21 21 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 10 10 11 11 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 10 9 10 9 10 15 24 25 15 24 25 15 24 25 11 12 11 12 11 12 15 26 27 15 26 27 15 26 27 16 17 18 19 20 21 22 23 18 19 18 19 22 23 22 23 14 28 29 14 28 29 14 28 29 13 28 29 13 28 29 13 28 29 156.7629 88.5721 23.2492 -44.9416 -90.0014 -158.1922 -66.2888 172.5442 55.0033 66.2808 -54.8862 -172.4271 -179.9982 58.8348 -58.7061 156.7742 88.5816 23.2329 -44.9597 -90.0021 -158.1947 -66.2897 172.5399 55.0057 66.28 -54.8905 -172.4246 179.9957 58.8252 -58.7089 143.4481 4.6615 -5.1125 -143.2999 4.6656 143.4528 -143.2942 -5.106 -156.0228 -0.0147 -1.8868 154.1213 154.1208 -1.8895 -0.0128 -156.0231 -179.1776 58.929 -57.3588 -59.5917 178.5149 62.2271 61.259 -60.6344 -176.9223 -179.1781 -57.3526 58.9324 -59.5988 62.2267 178.5117 61.261 -176.9136 -60.6286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 6794 LenP2D= 21378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.22D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00230 0.00503 0.00815 0.00839 0.01230 0.02413 0.02415 0.03639 0.03658 0.03745 0.04061 0.04082 0.04147 0.04275 0.04316 0.04437 0.04671 0.04697 0.04809 0.05077 0.05714 0.07689 0.08095 0.08189 0.08596 0.08836 0.09300 0.10099 0.10239 0.11147 0.11298 0.11617 0.11633 0.11698 0.12051 0.12267 0.12392 0.12747 0.14843 0.16000 0.16454 0.16869 0.17307 0.17881 0.18590 0.18855 0.20859 0.21979 0.22480 0.23778 0.24137 0.25000 0.26956 0.28352 0.29116 0.30377 0.30633 0.32145 0.32220 0.34030 0.34064 0.34257 0.34267 0.34272 0.34362 0.34953 0.35205 0.35297 0.35931 0.35974 0.36024 0.36081 0.36131 0.36289 0.36351 0.36943 0.46169 0.92923 0.94705 0.94710 RFO step: Lambda=-4.59032302D-08. 1 2 3 0.00246143 0.00000452 0.00000000 0.00000301 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.08273 3.08314 3.72693 3.64176 3.08273 3.08314 3.72693 3.64176 2.90091 2.90111 2.90091 2.90111 2.85434 2.06739 2.07345 2.07336 2.06739 2.85434 2.07345 2.06739 2.06739 2.07336 2.89753 2.08128 2.08128 2.89753 2.08128 2.08128 2.08993 2.08993 2.09354 1.91430 1.90324 1.91330 1.90279 1.69455 2.09353 1.91430 1.90324 1.91329 1.90279 1.69455 1.90951 1.91056 1.90951 1.91056 1.96997 2.03953 2.10548 2.07340 2.01150 2.04042 1.96973 2.07349 2.10544 2.01120 2.03953 1.96997 2.07340 2.10548 2.01150 1.96973 2.04042 2.10544 2.07350 2.01120 1.90485 1.79974 1.80060 1.99842 1.99815 1.93957 1.90485 1.79974 1.80060 1.99842 1.99815 1.93957 1.89333 1.92044 1.92080 1.92080 1.92044 1.88817 1.71790 0.62025 -0.61502 -1.71268 -2.58976 2.59577 -1.14882 3.00307 0.98264 1.16663 -0.96467 -2.98510 -3.13331 1.01859 -1.00184 1.71788 0.62022 -0.61504 -1.71270 -2.58978 2.59575 -1.14889 3.00301 0.98258 1.16656 -0.96474 -2.98517 -3.13337 1.01852 -1.00191 2.53181 0.13896 -0.14049 -2.53360 0.13895 2.53180 -2.53360 -0.14049 -2.66995 0.00034 0.00099 2.67128 2.67128 0.00099 0.00034 -2.66994 -3.13948 1.04157 -1.03756 -1.13285 3.04820 0.96907 1.13616 -0.96598 -3.04510 -3.13945 -1.03754 1.04159 -1.13282 0.96909 3.04822 1.13618 -3.04508 -0.96596 0.00006 0.00002 0.00000 -0.00001 0.00006 0.00002 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00001 -0.00030 -0.00002 0.00013 -0.00001 -0.00030 -0.00002 -0.00020 -0.00002 -0.00020 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00000 0.00006 -0.00017 -0.00001 0.00000 0.00008 0.00000 0.00006 -0.00017 0.00008 0.00007 0.00008 0.00007 0.00005 0.00014 -0.00017 0.00021 -0.00014 0.00008 0.00008 0.00015 -0.00019 -0.00003 0.00014 0.00005 0.00022 -0.00017 -0.00014 0.00008 0.00008 -0.00019 0.00015 -0.00003 0.00006 -0.00008 -0.00008 0.00008 0.00002 -0.00003 0.00006 -0.00008 -0.00008 0.00008 0.00002 -0.00002 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00216 -0.00223 -0.00214 -0.00222 -0.00214 -0.00221 -0.00015 -0.00022 -0.00013 -0.00004 -0.00012 -0.00003 -0.00010 -0.00017 -0.00009 -0.00216 -0.00223 -0.00215 -0.00222 -0.00214 -0.00221 -0.00015 -0.00022 -0.00014 -0.00004 -0.00012 -0.00003 -0.00010 -0.00017 -0.00009 0.00016 0.00017 -0.00006 -0.00020 0.00017 0.00016 -0.00020 -0.00006 0.00015 0.00000 -0.00009 -0.00024 -0.00024 -0.00009 0.00000 0.00015 -0.00045 -0.00040 -0.00051 -0.00047 -0.00041 -0.00052 -0.00041 -0.00035 -0.00046 -0.00046 -0.00051 -0.00040 -0.00047 -0.00053 -0.00042 -0.00042 -0.00047 -0.00036 0.00003 0.00001 0.00019 0.00012 0.00003 0.00001 0.00019 0.00011 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00003 -0.00003 0.00003 0.00002 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00005 -0.00009 -0.00004 -0.00009 0.00005 -0.00005 0.00009 -0.00004 -0.00004 -0.00007 -0.00015 0.00015 0.00008 -0.00007 -0.00005 0.00005 -0.00004 0.00009 -0.00004 -0.00015 -0.00007 0.00008 0.00015 -0.00007 0.00003 -0.00006 -0.00006 0.00002 0.00005 -0.00001 0.00003 -0.00006 -0.00006 0.00002 0.00005 -0.00001 0.00008 0.00004 -0.00005 -0.00005 0.00004 -0.00006 -0.00018 -0.00015 -0.00017 -0.00013 -0.00018 -0.00015 -0.00028 -0.00029 -0.00024 -0.00030 -0.00032 -0.00026 -0.00034 -0.00035 -0.00030 -0.00019 -0.00016 -0.00017 -0.00014 -0.00018 -0.00015 -0.00028 -0.00029 -0.00024 -0.00030 -0.00032 -0.00026 -0.00034 -0.00035 -0.00030 0.00000 0.00006 -0.00022 0.00015 0.00006 0.00000 0.00015 -0.00022 -0.00012 0.00024 -0.00011 0.00026 0.00026 -0.00011 0.00024 -0.00012 -0.00070 -0.00072 -0.00063 -0.00074 -0.00075 -0.00067 -0.00067 -0.00069 -0.00060 -0.00071 -0.00064 -0.00072 -0.00074 -0.00068 -0.00076 -0.00068 -0.00061 -0.00070 0.00017 0.00000 -0.00011 0.00009 0.00017 0.00000 -0.00011 0.00009 -0.00020 -0.00003 -0.00020 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00008 -0.00003 0.00009 -0.00018 -0.00003 0.00005 0.00008 -0.00003 0.00009 -0.00018 0.00003 -0.00003 0.00003 -0.00003 0.00010 0.00009 -0.00007 0.00017 -0.00018 0.00001 -0.00007 0.00031 -0.00011 -0.00010 0.00009 0.00010 0.00018 -0.00007 -0.00018 -0.00007 0.00001 -0.00011 0.00031 -0.00010 0.00009 -0.00014 -0.00014 0.00010 0.00008 -0.00003 0.00009 -0.00014 -0.00014 0.00010 0.00007 -0.00003 -0.00001 0.00004 -0.00004 -0.00004 0.00004 0.00002 -0.00234 -0.00238 -0.00231 -0.00235 -0.00232 -0.00236 -0.00043 -0.00052 -0.00038 -0.00035 -0.00043 -0.00029 -0.00044 -0.00052 -0.00038 -0.00234 -0.00238 -0.00231 -0.00235 -0.00232 -0.00236 -0.00043 -0.00052 -0.00038 -0.00035 -0.00043 -0.00030 -0.00044 -0.00052 -0.00038 0.00016 0.00022 -0.00028 -0.00005 0.00022 0.00016 -0.00005 -0.00028 0.00003 0.00024 -0.00020 0.00001 0.00001 -0.00020 0.00024 0.00003 -0.00115 -0.00111 -0.00114 -0.00120 -0.00116 -0.00119 -0.00108 -0.00104 -0.00107 -0.00117 -0.00115 -0.00113 -0.00122 -0.00121 -0.00118 -0.00109 -0.00108 -0.00106 3.08290 3.08314 3.72682 3.64186 3.08290 3.08314 3.72682 3.64186 2.90071 2.90108 2.90071 2.90108 2.85431 2.06739 2.07344 2.07334 2.06741 2.85431 2.07344 2.06739 2.06741 2.07334 2.89748 2.08127 2.08128 2.89748 2.08127 2.08128 2.08992 2.08992 2.09350 1.91435 1.90332 1.91326 1.90288 1.69438 2.09350 1.91436 1.90332 1.91326 1.90288 1.69438 1.90954 1.91054 1.90954 1.91054 1.97007 2.03962 2.10540 2.07357 2.01132 2.04043 1.96966 2.07380 2.10533 2.01110 2.03962 1.97007 2.07357 2.10540 2.01132 1.96966 2.04043 2.10533 2.07381 2.01110 1.90493 1.79960 1.80046 1.99852 1.99823 1.93954 1.90494 1.79960 1.80046 1.99852 1.99823 1.93954 1.89332 1.92048 1.92076 1.92076 1.92048 1.88820 1.71556 0.61786 -0.61733 -1.71503 -2.59208 2.59341 -1.14925 3.00256 0.98227 1.16628 -0.96510 -2.98539 -3.13374 1.01807 -1.00223 1.71554 0.61784 -0.61735 -1.71505 -2.59210 2.59338 -1.14932 3.00249 0.98220 1.16621 -0.96517 -2.98546 -3.13381 1.01800 -1.00230 2.53197 0.13918 -0.14077 -2.53365 0.13918 2.53197 -2.53365 -0.14077 -2.66991 0.00059 0.00079 2.67129 2.67129 0.00079 0.00059 -2.66991 -3.14063 1.04046 -1.03869 -1.13405 3.04703 0.96788 1.13508 -0.96702 -3.04617 -3.14062 -1.03869 1.04046 -1.13404 0.96789 3.04704 1.13509 -3.04617 -0.96701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.008097 0.002462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.544213e-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 R29 R30 1 1 1 1 2 2 2 2 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 3 4 7 13 5 6 8 14 9 10 11 12 10 16 17 18 19 12 20 21 22 23 15 24 25 15 26 27 28 29 1.6313 1.6315 1.9722 1.9271 1.6313 1.6315 1.9722 1.9271 1.5351 1.5352 1.5351 1.5352 1.5105 1.094 1.0972 1.0972 1.094 1.5105 1.0972 1.094 1.094 1.0972 1.5333 1.1014 1.1014 1.5333 1.1014 1.1014 1.1059 1.1059 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 3 3 3 4 4 7 5 5 5 6 6 8 1 1 2 2 7 7 10 10 16 7 7 9 9 18 8 8 12 12 20 8 8 11 11 22 1 1 1 15 15 24 2 2 2 15 15 26 13 13 13 14 14 28 1 1 1 1 1 1 2 2 2 2 2 2 7 7 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 13 7 13 13 6 8 14 8 14 14 9 10 11 12 16 17 16 17 17 18 19 18 19 19 20 21 20 21 21 22 23 22 23 23 15 24 25 24 25 25 15 26 27 26 27 27 14 28 29 28 29 29 119.9508 109.6814 109.0477 109.6237 109.022 97.0907 119.9507 109.6815 109.0477 109.6237 109.022 97.0907 109.4067 109.4671 109.4067 109.4673 112.8708 116.8564 120.635 118.7969 115.2506 116.9073 112.8571 118.8024 120.6329 115.2334 116.8564 112.8708 118.7968 120.635 115.2506 112.8571 116.9074 120.6328 118.8025 115.2333 109.1398 103.1173 103.1666 114.5009 114.4856 111.1292 109.1398 103.1174 103.1665 114.5008 114.4857 111.1293 108.48 110.0332 110.0539 110.0539 110.0334 108.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 4 4 13 13 3 3 3 4 4 4 7 7 7 5 5 6 6 14 14 5 5 5 6 6 6 8 8 8 1 1 1 1 2 2 2 2 16 16 17 17 20 20 21 21 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 9 9 10 10 11 11 12 12 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 10 9 10 9 10 15 24 25 15 24 25 15 24 25 11 12 11 12 11 12 15 26 27 15 26 27 15 26 27 16 17 18 19 20 21 22 23 18 19 18 19 22 23 22 23 14 28 29 14 28 29 14 28 29 13 28 29 13 28 29 13 28 98.4286 35.5374 -35.238 -98.1292 -148.3822 148.7266 -65.8225 172.0634 56.3013 66.8427 -55.2715 -171.0335 -179.5252 58.3607 -57.4014 98.4273 35.5361 -35.2392 -98.1304 -148.3836 148.7252 -65.8264 172.0596 56.2974 66.8387 -55.2753 -171.0374 -179.5291 58.3568 -57.4053 145.0618 7.9617 -8.0493 -145.1646 7.9614 145.0616 -145.1647 -8.0495 -152.9766 0.0196 0.0568 153.053 153.053 0.0569 0.0197 -152.9765 -179.8788 59.6774 -59.4476 -64.9073 174.6489 55.5238 65.0972 -55.3466 -174.4716 -179.8775 -59.4465 59.6786 -64.906 55.525 174.6501 65.0985 -174.4705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21589999999986 AuxInfo=1/0/N:15,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:10.1,11.1,12.1,13.1/rA:29SSO1O1O1O1NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s7s9;s8;s8s11;s1;s2;s13s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.425702 0.000000 1.452845 5.676507 0.000000 1.452757 5.678044 2.526843 0.000000 5.676346 1.452732 6.090972 5.551473 0.000000 5.677909 1.452798 5.551461 6.107742 2.526948 0.000000 1.704981 6.725179 2.572296 2.572340 7.069669 7.060618 0.000000 6.724920 1.704994 7.069613 7.060586 2.572393 2.572407 7.799844 0.000000 2.672627 7.353707 3.847373 2.836723 7.496740 7.923084 1.469097 8.339440 0.000000 2.673390 7.984200 3.367134 2.971227 8.172726 8.320160 1.469259 9.137488 1.498557 0.000000 7.353377 2.672660 7.496616 7.922964 3.847452 2.836772 8.339340 1.469065 9.041478 9.748485 0.000000 7.984081 2.673416 8.172804 8.320260 3.367351 2.971410 9.137583 1.469319 9.748674 10.476827 1.498600 0.000000 1.764462 4.090058 2.612808 2.612924 4.561419 4.550345 2.655352 5.159646 3.413984 3.996747 5.770680 6.490620 0.000000 4.089667 1.764750 4.561253 4.550123 2.612780 2.613008 5.159571 2.655449 5.770680 6.490423 3.414064 3.996937 2.509106 0.000000 2.716124 2.716337 3.165830 3.165921 3.165842 3.165988 4.048946 4.048929 4.776360 5.280834 4.776295 5.280946 1.519979 1.519802 0.000000 3.544985 7.852019 4.669415 3.857157 8.080730 8.480383 2.124382 8.659931 1.080478 2.224649 9.298330 10.095531 3.943155 6.179712 5.387624 0.000000 2.736711 6.986085 4.092197 2.391681 6.937563 7.682687 2.183884 8.001841 1.077551 2.240863 8.856021 9.416072 3.365999 5.508195 4.523600 1.836810 0.000000 2.709045 8.060944 3.254213 2.633210 8.118418 8.343342 2.166661 9.354671 2.238886 1.078892 10.035781 10.648574 4.304898 6.719663 5.374257 3.145301 2.572313 0.000000 3.545238 8.828516 3.994394 4.023017 9.117874 9.098001 2.125328 9.924587 2.226676 1.079805 10.433009 11.257602 4.777723 7.284185 6.129499 2.527012 3.143674 1.844474 0.000000 6.985776 2.736771 6.937428 7.682556 4.092262 2.391668 8.001743 2.183885 8.856027 9.415877 1.077596 2.240933 5.508229 3.366096 4.523547 9.156770 8.760814 9.684308 10.054074 0.000000 7.851615 3.545101 8.080555 8.480214 4.669540 3.857265 8.659753 2.124415 9.298252 10.095282 1.080558 2.224740 6.179622 3.943239 5.387532 9.433567 9.156685 10.481986 10.726075 1.836923 0.000000 8.828276 3.545159 9.117835 9.098012 3.994550 4.023092 9.924576 2.125318 10.433105 11.257507 2.226644 1.079693 7.284255 4.777811 6.129499 10.726239 10.054185 11.455026 12.049251 3.143660 2.527050 0.000000 8.060945 2.709033 8.118603 8.343542 3.254470 2.633445 9.354845 2.166677 10.036039 10.648646 2.238887 1.078848 6.719961 4.305100 5.374449 10.482285 9.684581 10.721918 11.455189 2.572344 3.145356 1.844335 0.000000 2.342339 4.406793 3.515169 2.801378 4.713774 5.152851 2.793825 5.270636 3.073380 4.038117 6.021235 6.692509 1.094708 2.757271 2.160582 3.452840 2.859581 4.448048 4.846452 5.941441 6.310583 7.362514 7.042551 0.000000 2.341075 4.408215 2.800525 3.514319 5.165345 4.690290 2.791159 5.281992 3.767947 4.249301 5.625397 6.565856 1.094837 2.772936 2.162609 4.097744 3.993478 4.727154 4.826919 5.257213 5.931386 7.382642 6.857337 1.784084 0.000000 4.406557 2.342476 4.713742 5.152778 3.515079 2.801293 5.270715 2.793668 6.021399 6.692490 3.073187 4.038038 2.757392 1.094767 2.160543 6.310841 5.941556 7.042443 7.362611 2.859429 3.452648 4.846269 4.447991 3.106140 2.569798 0.000000 4.407901 2.341265 5.165279 4.690149 2.800419 3.514392 5.282037 2.791185 5.625505 6.565786 3.767972 4.249394 2.772973 1.094882 2.162526 5.931602 5.257263 6.857166 7.382715 3.993556 4.097768 4.826921 4.727250 2.569713 3.150217 1.784198 0.000000 2.904489 2.892801 2.814340 3.519662 3.499852 2.803750 4.365264 4.360033 5.330226 5.557767 4.867104 5.390398 2.154584 2.155913 1.096801 6.005398 5.196157 5.560777 6.342710 4.394362 5.591316 6.347932 5.315091 3.066027 2.501283 2.510948 3.068094 0.000000 2.892711 2.904663 3.499954 2.803731 2.814308 3.519805 4.360124 4.365293 4.867194 5.390328 5.330240 5.557935 2.156155 2.154454 1.096922 5.591420 4.394431 5.314918 6.347988 5.196200 6.005396 6.342766 5.561031 2.511054 3.068265 3.066058 2.501138 1.752599 0.000000 1.5294387 0.1740003 0.1718835 -18.75945 -14.04378 -14.04375 -9.95969 -9.95968 -9.95899 -9.95896 -9.95603 -9.95601 -9.94127 -7.93681 -7.93679 -5.95647 -5.95646 -5.95386 -5.95385 -5.95192 -5.95191 -1.10352 -1.10340 -0.97742 -0.97736 -0.94995 -0.94992 -0.80399 -0.76497 -0.71735 -0.68171 -0.61598 -0.60104 -0.59498 -0.55347 -0.54149 -0.53123 -0.51823 -0.48576 -0.47350 -0.47308 -0.46331 -0.45444 -0.43860 -0.41618 -0.40475 -0.39190 -0.37590 -0.37361 -0.37349 -0.36995 -0.36803 -0.35571 -0.34997 -0.33828 -0.29764 -0.29754 -0.28182 -0.27571 -0.27210 -0.26728 -0.26433 -0.26275 -0.23851 -0.23826 -0.01998 -0.00651 0.00574 0.01049 0.02624 0.03616 0.03786 0.05570 0.06002 0.06085 0.06106 0.06792 0.08802 0.09081 0.09745 0.11272 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74093 1.22754 0.97497 1.00653 1.15938 0.38159 1.80000 1.79916 1.80049 0.20883 0.20853 0.20693 0.74781 0.73704 0.76084 0.49522 0.41166 0.19918 0.74093 1.22754 0.97497 1.00653 1.15937 0.38166 1.80000 1.79916 1.80049 0.20883 0.20854 0.20694 0.74780 0.73701 0.76082 0.49527 0.41170 0.19910 1.13256 0.85901 0.95937 1.02853 1.22714 1.16619 1.00679 0.46960 0.39750 0.30675 1.13252 0.85908 0.95274 1.02869 1.21986 1.17836 1.01480 0.46860 0.41379 0.30798 1.13256 0.85901 0.95937 1.02852 1.22712 1.16621 1.00687 0.46956 0.39745 0.30675 1.13252 0.85908 0.95275 1.02868 1.21987 1.17846 1.01464 0.46863 0.41387 0.30791 1.15979 0.83014 0.87073 0.88782 0.89715 1.00584 1.04589 0.08903 0.26405 0.26648 1.15979 0.83014 0.87073 0.88785 0.89715 1.00575 1.04595 0.08906 0.26400 0.26650 1.17423 0.81428 0.75696 0.58779 0.87162 0.95917 0.84637 0.15100 0.18451 0.09054 1.17425 0.81428 0.75746 0.59516 0.80497 0.96959 0.89534 0.08778 0.21869 0.11004 1.17423 0.81428 0.75696 0.58784 0.87160 0.95911 0.84639 0.15097 0.18447 0.09056 1.17425 0.81428 0.75747 0.59511 0.80497 0.96960 0.89537 0.08779 0.21869 0.11008 1.17414 0.81406 0.72405 0.71755 0.85151 0.90740 0.97997 0.06471 0.12710 0.25468 1.17414 0.81406 0.72403 0.71756 0.85149 0.90734 0.97991 0.06472 0.12713 0.25471 1.17415 0.81426 0.71490 0.63330 0.82247 0.90510 0.98119 -0.00641 0.10665 0.15703 0.51839 0.21949 0.51230 0.19114 0.51444 0.19373 0.51809 0.20626 0.51228 0.19116 0.51835 0.21954 0.51814 0.20618 0.51446 0.19371 0.50806 0.23158 0.50516 0.21398 0.50805 0.23166 0.50515 0.21404 0.50840 0.21500 0.50836 0.21510 0.0023 -7.3206 -0.0015 7.3207 -83.0861 -110.7636 -117.3732 0.0012 10.0342 -0.0002 20.6549 -7.0226 -13.6323 0.0012 10.0342 -0.0002 0.0427 -26.9369 -0.0069 0.0042 -65.8855 -0.0126 -0.0028 -23.9991 0.0020 -10.8226 -5826.8569 -564.1699 -478.2797 -0.0167 -8.3071 -0.0477 0.0057 61.8181 -0.0019 -1268.7728 -1371.4791 -191.8095 0.0072 35.0033 -0.0119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21589999999986 AuxInfo=1/0/N:15,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:10.1,11.1,12.1,13.1/rA:29SSO1O1O1O1NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s7s9;s8;s8s11;s1;s2;s13s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641839 0.000000 1.631310 5.941935 0.000000 1.631526 5.955496 2.824998 0.000000 5.942005 1.631310 6.432893 5.800691 0.000000 5.955428 1.631526 5.800547 6.470769 2.824997 0.000000 1.972205 7.117943 2.952602 2.951737 7.536465 7.537500 0.000000 7.117943 1.972205 7.536385 7.537579 2.952603 2.951736 8.290915 0.000000 2.873677 8.321574 3.781364 3.163145 8.526716 8.778022 1.535093 9.587917 0.000000 2.874805 8.319748 3.168066 3.778547 8.769000 8.527110 1.535199 9.591044 1.510451 0.000000 8.321557 2.873677 8.526610 8.778088 3.781353 3.163153 9.587894 1.535093 10.910638 10.807179 0.000000 8.319768 2.874807 8.768936 8.527219 3.168061 3.778561 9.591068 1.535199 10.807233 10.913821 1.510451 0.000000 1.927137 4.213479 2.902928 2.902637 4.778705 4.783844 2.922630 5.401238 4.227137 4.229875 6.690662 6.691959 0.000000 4.213478 1.927138 4.778665 4.783880 2.902929 2.902639 5.401237 2.922631 6.690666 6.691952 4.227146 4.229869 2.488472 0.000000 2.828879 2.828880 3.379546 3.389892 3.379588 3.389853 4.329551 4.329552 5.514447 5.513925 5.514442 5.513935 1.533307 1.533307 0.000000 3.793651 8.986666 4.822378 3.975800 9.170220 9.566242 2.204269 10.113945 1.094014 2.272093 11.496201 11.326080 4.867737 7.277324 6.235779 0.000000 2.833153 8.270012 3.743166 2.594225 8.291803 8.728605 2.254378 9.679669 1.097221 2.254333 10.983492 10.804610 4.425016 6.796917 5.501879 1.850641 0.000000 2.835984 8.267845 2.602149 3.741221 8.711680 8.295998 2.255030 9.685877 2.254359 1.097176 10.809177 10.986166 4.430361 6.800005 5.501936 3.188241 2.567599 0.000000 3.794997 8.983500 3.980773 4.819903 9.558908 9.163083 2.204198 10.118836 2.272072 1.094017 11.324813 11.502103 4.871634 7.279130 6.234765 2.625366 3.188392 1.850428 0.000000 8.269983 2.833153 8.291684 8.728656 3.743145 2.594241 9.679632 2.254378 10.983475 10.804538 1.097221 2.254333 6.796911 4.425030 5.501870 11.655738 10.999690 10.695164 11.361090 0.000000 8.986636 3.793650 9.170098 9.566297 4.822369 3.975802 10.113907 2.204269 11.496184 11.326006 1.094014 2.272092 7.277317 4.867749 6.235769 12.041669 11.655740 11.369949 11.757755 1.850640 0.000000 8.983531 3.795000 9.558854 9.163206 3.980776 4.819914 10.118874 2.204197 11.324886 11.502119 2.272071 1.094017 7.279140 4.871624 6.234778 11.757849 11.361181 11.660842 12.052910 3.188391 2.625365 0.000000 8.267881 2.835989 8.711635 8.296123 2.602140 3.741247 9.685920 2.255031 10.809253 10.986188 2.254360 1.097176 6.800019 4.430353 5.501954 11.370044 10.695257 10.998391 11.660848 2.567600 3.188242 1.850428 0.000000 2.426983 4.617728 3.761092 2.997076 4.988290 5.480073 2.938950 5.590044 4.101560 4.427825 7.004831 6.808866 1.101368 2.830900 2.228162 4.531548 4.329052 4.845503 5.036807 7.254745 7.574628 7.257131 6.931282 0.000000 2.427714 4.616913 3.006506 3.760302 5.475166 4.986153 2.929565 5.595908 4.417839 4.100262 6.810217 7.011412 1.101364 2.832227 2.227975 5.022747 4.835741 4.335162 4.530300 6.927045 7.259200 7.584560 7.261131 1.816735 0.000000 4.617711 2.426985 4.988252 5.480090 3.761090 2.997110 5.590002 2.938911 7.004793 6.808826 4.101551 4.427787 2.830887 1.101368 2.228160 7.574585 7.254717 6.931248 7.257083 4.329071 4.531536 5.036749 4.845474 3.280882 2.734495 0.000000 4.616927 2.427713 5.475144 4.986186 3.006474 3.760307 5.595948 2.929606 6.810254 7.011446 4.417880 4.100274 2.832238 1.101364 2.227975 7.259246 6.927071 7.261151 7.584601 4.835776 5.022806 4.530313 4.335148 2.734522 3.285105 1.816736 0.000000 2.992685 2.990803 2.964265 3.735106 3.716330 2.975374 4.643580 4.649065 5.831767 5.592768 5.598575 5.833155 2.176224 2.176487 1.105942 6.673079 5.796201 5.381909 6.307273 5.385501 6.316375 6.674974 5.794188 3.125579 2.551536 2.553132 3.125549 0.000000 2.990811 2.992700 3.716282 2.975432 2.964330 3.735065 4.649095 4.643615 5.598613 5.833167 5.831788 5.592815 2.176487 2.176225 1.105942 6.316426 5.385538 5.794180 6.674985 5.796206 6.673098 6.307332 5.381959 2.553127 3.125549 3.125580 2.551531 1.791542 0.000000 1.4236573 0.1485235 0.1481813 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 39136 LenC2= 6600 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.72D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 184 184 184 185 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1479.25826907842 -1479.12848852280 0.129780555623 -1479.81495636351 -0.686467840712 -1479.93917942019 -0.124223056680 -1480.07834233385 -0.139162913666 -1480.08275087562 -0.004408541762 -1480.08374837861 -0.000997502992 -1480.08409667319 -0.000348294583 -1480.08410336230 -0.000006689112 -1480.08395057508 0.000152787221 -1480.08395066871 -0.000000093632 -1480.08395064356 0.000000025157 -1480.08395073390 -0.000000090346 -1480.08395074818 -0.000000014280 -1480.08395074860 -0.000000000421 -1480.08395074863 -0.000000000031 -1480.08395074866 -0.000000000031 -1480.08395075 17 1.478454694732e+03 -6.198627343916e+03 1.885869287907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.89802032e-04 -2.88016552e+00 -6.00272721e-04 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 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026029505 -0.101611982 0.011779169 -0.026140177 -0.101743780 -0.011581116 0.004269278 0.089690777 0.149119471 -0.021783488 0.096654611 -0.159985695 -0.004259684 0.089813233 -0.149247130 0.021777984 0.096592834 0.159946430 -0.009456251 -0.046411874 0.032788788 0.009479768 -0.046376078 -0.032815937 -0.007653549 -0.016026169 -0.012819834 -0.016697566 0.002168975 0.003386115 0.007663446 -0.016049283 0.012838673 0.016611407 0.002150188 -0.003337025 0.043441864 -0.036190551 -0.003945712 -0.043270323 -0.036231783 0.003932496 -0.000048035 0.014509957 -0.000055786 -0.002793225 -0.008967739 -0.003796874 -0.000215434 0.007181305 -0.012006852 -0.006344556 0.009902984 -0.007693772 -0.009476581 -0.000225580 0.003731780 0.000229343 0.007163844 0.011982495 0.002779442 -0.008913994 0.003794697 0.009529019 -0.000264241 -0.003777079 0.006346186 0.009930689 0.007705215 -0.002755202 -0.003857810 -0.004195381 -0.003184537 -0.002712202 0.004472692 0.002745579 -0.003842437 0.004162729 0.003187890 -0.002700479 -0.004447585 0.000470614 0.003204590 0.006301530 -0.000482719 0.003161997 -0.006236502 0.159985695 0.044208116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1480.24370931172 -1480.24376166207 -0.000052350359 -1480.24374913478 0.000012527297 -1480.24376243797 -0.000013303194 -1480.24376283322 -0.000000395247 -1480.24376290378 -0.000000070563 -1480.24376292989 -0.000000026107 -1480.24376293072 -0.000000000834 -1480.24376293079 -0.000000000064 -1480.24376293 9 1.475100032010e+03 -6.001513365942e+03 1.790697138178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74110 1.22728 0.97858 1.00482 1.15858 0.58015 1.79822 1.79611 1.79555 0.21039 0.20969 0.20815 0.69949 0.68266 0.69340 0.57515 0.44714 0.24321 0.74110 1.22728 0.97858 1.00482 1.15858 0.58016 1.79822 1.79611 1.79555 0.21039 0.20969 0.20815 0.69949 0.68266 0.69340 0.57514 0.44714 0.24321 1.13288 0.85890 0.98006 1.02364 1.20541 1.13309 0.91399 0.50265 0.44582 0.33853 1.13288 0.85890 0.98004 1.02351 1.20841 1.13955 0.90453 0.50458 0.44937 0.33315 1.13288 0.85890 0.98006 1.02364 1.20541 1.13301 0.91407 0.50264 0.44578 0.33857 1.13288 0.85890 0.98004 1.02351 1.20841 1.13962 0.90446 0.50458 0.44941 0.33311 1.16044 0.82962 0.91933 0.95853 0.83372 0.91738 0.96119 0.13369 0.35391 0.21452 1.16044 0.82962 0.91933 0.95853 0.83372 0.91737 0.96119 0.13370 0.35390 0.21452 1.17433 0.81432 0.75548 0.60545 0.78681 0.97367 0.87542 0.11682 0.23886 0.06629 1.17433 0.81432 0.75549 0.60534 0.77800 0.97337 0.88447 0.10704 0.23854 0.07630 1.17433 0.81432 0.75548 0.60545 0.78681 0.97367 0.87542 0.11683 0.23886 0.06628 1.17433 0.81432 0.75549 0.60534 0.77800 0.97337 0.88448 0.10703 0.23854 0.07630 1.17441 0.81404 0.73063 0.75947 0.78171 0.86212 0.97588 0.07862 0.12759 0.26580 1.17441 0.81404 0.73063 0.75947 0.78171 0.86212 0.97588 0.07862 0.12759 0.26579 1.17421 0.81428 0.71938 0.63779 0.81240 0.89739 0.97806 -0.00928 0.10465 0.15436 0.51118 0.23063 0.50386 0.20743 0.50395 0.20764 0.51117 0.23062 0.50386 0.20743 0.51118 0.23063 0.51117 0.23062 0.50395 0.20764 0.50389 0.21509 0.50388 0.21490 0.50389 0.21509 0.50388 0.21490 0.50338 0.22398 0.50338 0.22399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.950341 0.950341 -0.534970 -0.534917 -0.534969 -0.534918 -0.282322 -0.282322 -0.407454 -0.407201 -0.407453 -0.407201 -0.570252 -0.570251 -0.283245 0.258194 0.288710 0.288411 0.258209 0.288709 0.258194 0.258209 0.288411 0.281025 0.281216 0.281024 0.281216 0.272635 0.272632 0.00000 -6.27215212e-06 -2.63792682e+00 -2.82750848e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -6.7049 -0.0007 6.7049 -74.5491 -114.4471 -113.7966 -0.0004 2.5908 0.0001 26.3818 -13.5162 -12.8657 -0.0004 2.5908 0.0001 -0.0021 -1.3840 -0.0048 0.0006 -74.0352 -0.0031 -0.0008 -22.1356 0.0050 -3.9876 -6647.9658 -583.7431 -584.3325 0.0210 -172.7528 0.0382 0.0020 -274.3223 0.0040 -1504.6621 -1440.6319 -192.7285 -0.0033 -94.0518 0.0121 0 -1480.2437629 7.86E-9 2.053E-5 19.6142597,-10.0489387,-9.5653211,-0.0003138,1.9261662,0.000049 C01 [X(C7H14N2O4S2)] -0.0000063 -2.6379268 -0.0002828 @ 0.000010765 -0.000049945 -0.000023219 -0.000010918 -0.000050072 0.000022609 -0.000014580 0.000033537 0.000046185 -0.000002004 0.000013972 -0.000016829 0.000014580 0.000033570 -0.000046083 0.000001953 0.000013924 0.000016942 -0.000025020 0.000012783 -0.000020695 0.000025114 0.000012758 0.000020856 0.000028481 -0.000040478 0.000040489 0.000025584 0.000028799 -0.000036830 -0.000028370 -0.000040471 -0.000040509 -0.000025571 0.000028830 0.000036686 0.000025192 0.000018490 -0.000005298 -0.000024853 0.000018651 0.000005313 -0.000000037 -0.000021735 0.000000029 -0.000009321 0.000013381 -0.000003736 0.000004816 -0.000000389 -0.000003412 -0.000011133 -0.000021079 0.000024829 -0.000004883 0.000003244 0.000007941 -0.000004871 -0.000000375 0.000003482 0.000009299 0.000013371 0.000003813 0.000004786 0.000003232 -0.000007937 0.000011081 -0.000021151 -0.000024788 -0.000014159 0.000001026 0.000001169 -0.000006818 -0.000001447 -0.000000783 0.000014168 0.000001060 -0.000001084 0.000006687 -0.000001497 0.000000845 -0.000000504 -0.000001057 -0.000001359 0.000000537 -0.000000933 0.000001375 240.21589999999986 AuxInfo=1/0/N:15,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:10.1,11.1,12.1,13.1/rA:29SSO1O1O1O1NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s7s9;s8;s8s11;s1;s2;s13s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000087964 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C7H14N2O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21589999999986 0 1 AuxInfo=1/0/N:15,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:10.1,11.1,12.1,13.1/rA:29SSO1O1O1O1NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s7s9;s8;s8s11;s1;s2;s13s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6804.inp" -scrdir="/scratch/" chk=000087964-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087964 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 32 32 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000101 0.000028 0.035218 0.014288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532449e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.4724570120 194 440 194 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21589999999986 AuxInfo=1/0/N:15,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:10.1,11.1,12.1,13.1/rA:29SSO1O1O1O1NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s7s9;s8;s8s11;s1;s2;s13s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641838 0.000000 1.631309 5.941935 0.000000 1.631527 5.955496 2.824998 0.000000 5.942004 1.631310 6.432893 5.800691 0.000000 5.955428 1.631525 5.800547 6.470770 2.824997 0.000000 1.972204 7.117942 2.952601 2.951736 7.536464 7.537499 0.000000 7.117943 1.972205 7.536385 7.537580 2.952603 2.951736 8.290915 0.000000 2.873677 8.321575 3.781364 3.163145 8.526716 8.778022 1.535094 9.587917 0.000000 2.874804 8.319747 3.168065 3.778546 8.768999 8.527110 1.535199 9.591044 1.510451 0.000000 8.321557 2.873677 8.526610 8.778088 3.781352 3.163153 9.587893 1.535093 10.910639 10.807179 0.000000 8.319768 2.874808 8.768936 8.527219 3.168061 3.778562 9.591068 1.535199 10.807234 10.913820 1.510451 0.000000 1.927138 4.213479 2.902928 2.902638 4.778704 4.783844 2.922630 5.401239 4.227138 4.229875 6.690662 6.691959 0.000000 4.213478 1.927138 4.778665 4.783880 2.902928 2.902639 5.401237 2.922631 6.690667 6.691952 4.227146 4.229869 2.488472 0.000000 2.828878 2.828880 3.379546 3.389892 3.379589 3.389853 4.329550 4.329553 5.514447 5.513924 5.514443 5.513936 1.533307 1.533307 0.000000 3.793650 8.986665 4.822377 3.975800 9.170219 9.566242 2.204269 10.113945 1.094014 2.272093 11.496200 11.326079 4.867737 7.277324 6.235778 0.000000 2.833152 8.270012 3.743165 2.594224 8.291802 8.728605 2.254378 9.679669 1.097221 2.254333 10.983492 10.804609 4.425016 6.796917 5.501879 1.850641 0.000000 2.835983 8.267845 2.602149 3.741221 8.711680 8.295999 2.255030 9.685878 2.254359 1.097175 10.809178 10.986167 4.430361 6.800006 5.501936 3.188241 2.567599 0.000000 3.794997 8.983499 3.980773 4.819903 9.558908 9.163083 2.204198 10.118836 2.272072 1.094017 11.324813 11.502103 4.871634 7.279130 6.234764 2.625366 3.188392 1.850428 0.000000 8.269983 2.833153 8.291684 8.728657 3.743145 2.594240 9.679631 2.254378 10.983475 10.804537 1.097221 2.254333 6.796911 4.425030 5.501871 11.655737 10.999690 10.695164 11.361089 0.000000 8.986636 3.793651 9.170098 9.566298 4.822369 3.975802 10.113906 2.204269 11.496184 11.326006 1.094015 2.272092 7.277317 4.867749 6.235769 12.041668 11.655739 11.369950 11.757755 1.850640 0.000000 8.983531 3.795000 9.558854 9.163207 3.980776 4.819914 10.118874 2.204197 11.324886 11.502119 2.272070 1.094016 7.279140 4.871623 6.234778 11.757849 11.361180 11.660842 12.052910 3.188391 2.625364 0.000000 8.267882 2.835990 8.711636 8.296124 2.602141 3.741247 9.685920 2.255031 10.809254 10.986188 2.254360 1.097176 6.800019 4.430353 5.501955 11.370044 10.695257 10.998392 11.660848 2.567600 3.188241 1.850427 0.000000 2.426984 4.617728 3.761092 2.997076 4.988289 5.480073 2.938950 5.590044 4.101561 4.427825 7.004831 6.808866 1.101368 2.830900 2.228161 4.531548 4.329052 4.845504 5.036807 7.254744 7.574628 7.257131 6.931282 0.000000 2.427714 4.616912 3.006506 3.760302 5.475165 4.986153 2.929565 5.595908 4.417839 4.100262 6.810217 7.011412 1.101363 2.832227 2.227974 5.022747 4.835741 4.335162 4.530300 6.927045 7.259199 7.584559 7.261131 1.816735 0.000000 4.617711 2.426985 4.988252 5.480090 3.761089 2.997109 5.590002 2.938911 7.004794 6.808826 4.101551 4.427787 2.830887 1.101368 2.228160 7.574585 7.254717 6.931249 7.257083 4.329070 4.531536 5.036749 4.845474 3.280882 2.734495 0.000000 4.616927 2.427713 5.475144 4.986187 3.006474 3.760306 5.595947 2.929606 6.810255 7.011446 4.417880 4.100273 2.832238 1.101364 2.227976 7.259246 6.927071 7.261152 7.584601 4.835776 5.022805 4.530313 4.335149 2.734522 3.285104 1.816735 0.000000 2.992685 2.990802 2.964265 3.735107 3.716329 2.975374 4.643580 4.649066 5.831768 5.592768 5.598575 5.833155 2.176224 2.176487 1.105942 6.673079 5.796201 5.381910 6.307273 5.385501 6.316375 6.674973 5.794188 3.125579 2.551536 2.553133 3.125549 0.000000 2.990812 2.992700 3.716282 2.975432 2.964329 3.735065 4.649094 4.643616 5.598613 5.833167 5.831788 5.592815 2.176487 2.176225 1.105943 6.316426 5.385538 5.794180 6.674985 5.796206 6.673098 6.307332 5.381960 2.553127 3.125548 3.125580 2.551532 1.791542 0.000000 C7H14N2O4S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21589999999986 AuxInfo=1/0/N:15,9,10,11,12,13,14,7,8,3,4,5,6,1,2/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)/CRV:10.1,11.1,12.1,13.1/rA:29SSO1O1O1O1NNCCCCCCCHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s7;s7s9;s8;s8s11;s1;s2;s13s14;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4236575 0.1485235 0.1481813 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= 8001 NPrTT= 39136 LenC2= 6600 LenP2D= 20200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.72D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 186 186 186 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1479.32677404539 -1479.49197654515 -0.165202499760 -1478.86440394947 0.627572595676 -1478.93617100719 -0.071767057721 -1480.21109848732 -1.274927480127 -1480.18096865923 0.030129828089 -1480.23949329164 -0.058524632411 -1480.24345703872 -0.003963747076 -1480.24356997462 -0.000112935897 -1480.24368750010 -0.000117525482 -1480.24377257560 -0.000085075501 -1480.24377246053 0.000000115068 -1480.24377252920 -0.000000068669 -1480.24377274404 -0.000000214842 -1480.24377283797 -0.000000093926 -1480.24377284111 -0.000000003140 -1480.24377284214 -0.000000001033 -1480.24377284215 -0.000000000010 -1480.24377284214 0.000000000014 -1480.24377284217 -0.000000000033 -1480.24377284 20 1.475100057593e+03 -6.001513606854e+03 1.790697319406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614134. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.45D-15 1.11D-09 XBig12= 4.03D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.45D-15 1.11D-09 XBig12= 4.34D+02 4.30D+00. 87 vectors produced by pass 2 Test12= 9.45D-15 1.11D-09 XBig12= 2.43D+00 3.01D-01. 87 vectors produced by pass 3 Test12= 9.45D-15 1.11D-09 XBig12= 1.46D-03 4.50D-03. 67 vectors produced by pass 4 Test12= 9.45D-15 1.11D-09 XBig12= 3.39D-07 7.70D-05. 8 vectors produced by pass 5 Test12= 9.45D-15 1.11D-09 XBig12= 2.07D-11 5.64D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.11D-09 XBig12= 1.85D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 426 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.780 0.000 125.895 -0.168 -0.003 137.579 346.839 0.000 331.530 -0.190 -0.014 383.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.300S 2017-06-16T10:33:37.000+02:00 -88.29546 -88.29546 -18.77803 -18.77803 -18.77798 -18.77798 -14.06202 -14.06201 -9.97707 -9.97706 -9.95574 -9.95574 -9.95561 -9.95561 -9.94980 -7.88784 -7.88782 -5.90784 -5.90783 -5.90603 -5.90603 -5.90453 -5.90452 -0.98058 -0.98031 -0.89833 -0.89831 -0.88795 -0.88793 -0.78523 -0.72580 -0.67157 -0.62997 -0.58818 -0.58298 -0.58297 -0.56342 -0.56121 -0.49793 -0.49323 -0.48117 -0.45405 -0.45305 -0.44454 -0.43524 -0.42859 -0.40555 -0.40030 -0.39107 -0.37418 -0.36173 -0.36168 -0.36136 -0.35477 -0.34505 -0.33194 -0.33176 -0.28234 -0.28125 -0.26185 -0.25367 -0.25308 -0.25221 -0.24643 -0.24624 -0.24099 -0.23932 -0.12119 -0.10861 -0.06532 -0.04938 -0.03481 -0.00518 -0.00343 -0.00190 0.03888 0.04232 0.04250 0.04475 0.06767 0.08522 0.08528 0.08918 0.10025 0.10552 0.10818 0.11716 0.14984 0.15274 0.15821 0.16127 0.16493 0.19689 0.19857 0.20703 0.21344 0.21737 0.22657 0.24784 0.24815 0.25522 0.26174 0.26262 0.26815 0.27464 0.28774 0.28919 0.30112 0.31638 0.31727 0.35510 0.36364 0.36697 0.37801 0.38234 0.38544 0.39356 0.39675 0.45756 0.50375 0.50422 0.51196 0.53847 0.55838 0.56503 0.56739 0.57022 0.58508 0.59590 0.61495 0.62458 0.71558 0.71578 0.72358 0.73571 0.74839 0.74990 0.76778 0.76815 0.78698 0.83117 0.83715 0.84107 0.84457 0.85420 0.88799 0.89124 0.90989 0.93190 0.97037 0.97255 0.99137 0.99279 1.00275 1.04813 1.06050 1.08051 1.09088 1.11766 1.15663 1.16845 1.17620 1.20513 1.23152 1.26139 1.28653 1.36477 1.37900 1.38425 1.52353 1.53913 5.08051 5.08612 5.11165 5.12597 5.14325 5.18925 7.25462 7.32865 22.41550 22.41697 22.45866 22.54295 22.56234 22.56487 22.61289 31.41696 31.42215 41.39251 41.40736 41.41919 41.42279 191.47762 191.56269 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O N N C C C C C C C H H H H H H H H H H H H H H 0.950259 0.950259 -0.534944 -0.534883 -0.534944 -0.534883 -0.282278 -0.282278 -0.407507 -0.407225 -0.407506 -0.407226 -0.570259 -0.570259 -0.283238 0.258181 0.288748 0.288403 0.258243 0.288748 0.258180 0.258243 0.288404 0.281026 0.281223 0.281026 0.281223 0.272633 0.272630 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 S O O O O N N C C C C C C C 0.950259 0.950259 -0.534944 -0.534883 -0.534944 -0.534883 -0.282278 -0.282278 0.139422 0.139422 0.139422 0.139421 -0.008010 -0.008010 0.262026 0.00000 -2.22597744e-06 -2.63795727e+00 -6.27705552e-04 2.42779918e+02 -4.27199922e-06 1.25894820e+02 -1.67891945e-01 -3.08104259e-03 1.37578911e+02 -0.0027 -0.0020 0.0003 3.1727 4.8411 8.0097 9.1531 9.1997 37.3910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0207 9.1359 37.3830 42.2413 42.3961 52.2918 85.2132 96.0257 112.9416 172.7224 172.7964 197.4873 199.6313 226.1651 230.6653 234.1651 285.9238 318.5397 320.4102 349.9143 350.3794 384.2460 415.3180 490.2342 497.3336 573.1436 644.5737 746.9190 746.9265 752.8256 753.1840 771.8599 811.2719 816.4217 821.4524 825.2655 826.9880 909.8255 930.5251 968.5378 968.7834 1032.1730 1038.4878 1057.5109 1076.8279 1076.8875 1094.5189 1096.4961 1096.7514 1099.6710 1112.9193 1161.0113 1161.0658 1208.6759 1208.8543 1218.0641 1244.5420 1262.9086 1301.8338 1349.8576 1411.0456 1418.0950 1460.5102 1460.5234 1470.1226 1470.1400 1487.6571 3009.4235 3052.6398 3055.3769 3074.4715 3080.0746 3080.0843 3085.7760 3085.8362 3142.0169 3145.8057 3184.6383 3184.6407 3201.9789 3201.9832 4.4759 8.4740 3.4539 5.4900 3.5462 4.3819 6.9427 2.0267 9.1012 4.0499 4.0935 4.7882 6.0872 3.9855 6.0897 3.0693 5.2197 7.2471 7.0084 3.9945 4.1065 4.5043 5.1364 16.2771 7.5337 9.2032 5.2137 8.1632 8.3156 1.9249 1.9051 1.1190 1.4321 15.4175 6.6498 1.7431 2.0850 4.6188 5.1996 1.0755 1.0752 4.8279 1.6992 3.0857 1.2718 1.2693 1.3505 1.2535 1.3683 1.2993 1.1462 1.3778 1.3777 3.2553 3.3237 1.1881 1.2928 1.2138 1.0855 1.3324 1.1178 1.0909 1.0732 1.0731 1.1512 1.1511 1.0845 1.0594 1.0563 1.0555 1.1052 1.0494 1.0495 1.0626 1.0626 1.1108 1.1099 1.1169 1.1169 1.1158 1.1158 0.0002 0.0004 0.0028 0.0058 0.0038 0.0071 0.0297 0.0110 0.0684 0.0712 0.0720 0.1100 0.1429 0.1201 0.1909 0.0992 0.2514 0.4333 0.4239 0.2882 0.2970 0.3918 0.5220 2.3048 1.0979 1.7812 1.2763 2.6832 2.7334 0.6427 0.6368 0.3928 0.5553 6.0547 2.6438 0.6995 0.8401 2.2527 2.6526 0.5944 0.5945 3.0305 1.0797 2.0332 0.8689 0.8673 0.9532 0.8879 0.9697 0.9258 0.8364 1.0943 1.0943 2.8019 2.8616 1.0386 1.1798 1.1406 1.0839 1.4304 1.3113 1.2925 1.3488 1.3487 1.4659 1.4659 1.4141 5.6528 5.7993 5.8056 6.1553 5.8657 5.8660 5.9615 5.9617 6.4611 6.4716 6.6742 6.6741 6.7404 6.7404 0.0001 0.0004 0.0049 0.4353 11.3531 0.0014 0.5973 0.9675 1.7410 0.0068 2.7424 7.6332 84.1251 0.2813 0.5605 0.0003 44.5746 0.0259 9.7378 0.0027 1.8947 0.8545 25.2604 6.9434 80.2557 102.2598 0.4704 0.0595 0.0003 59.8425 3.5768 2.8136 0.0118 2.7486 57.4689 88.9694 71.3910 113.3856 0.0146 0.6239 0.0007 0.6018 38.1549 1.7537 15.9371 26.3300 13.4526 0.0020 0.0033 18.7738 0.0027 0.5478 0.0003 26.1903 1.9731 0.5735 2.1911 3.3005 0.0000 38.3242 0.2113 11.2546 2.9425 28.0370 3.3888 6.2662 14.4764 0.0342 5.7669 2.3876 0.1677 0.0052 3.9204 29.7432 3.9646 0.0000 0.9784 0.0091 6.7336 0.0635 4.3592 16 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.04 0.12 -0.03 -0.01 -0.12 0.03 -0.01 0.12 0.03 -0.01 -0.12 -0.03 -0.01 0.00 0.00 0.04 0.00 0.00 0.04 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