Gaussian 09 GINC-KIMIK2063 CBGUSER 000268539 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.17629999999986 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,8,13,6,4,5,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1/rA:29SO1O1OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s8;s4s5s9;s11;s12;s14s15;s7;s7;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12848.inp" -scrdir="/scratch/" chk=000268539.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000268539 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 2 3 6 8 13 29 13 7 10 9 17 18 11 12 13 19 20 21 22 23 14 24 15 25 16 26 16 27 28 1.4499 1.4548 1.7288 1.7291 1.3743 1.0116 1.2061 1.4776 1.4827 1.5406 1.1155 1.1181 1.399 1.3983 1.5013 1.1125 1.1119 1.1095 1.1025 1.1033 1.3972 1.0982 1.3986 1.0961 1.3999 1.0891 1.3988 1.0891 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 13 1 1 7 6 6 6 9 9 17 1 1 11 7 7 7 13 13 19 6 6 6 21 21 22 8 8 14 8 8 15 4 4 5 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 8 6 8 8 29 7 10 10 9 17 18 17 18 18 11 12 12 13 19 20 19 20 20 21 22 23 22 23 23 14 24 24 15 25 25 5 9 9 16 26 26 16 27 27 15 28 28 118.263 105.1807 110.0915 110.4123 109.0268 102.709 111.4506 120.8705 114.8343 115.2168 116.6575 109.092 107.2543 109.0373 107.9295 106.3852 120.2487 119.5246 120.2123 113.4818 110.7252 109.3347 108.49 109.1131 105.368 109.3293 110.1957 113.5792 106.9421 108.1977 108.3662 119.9353 120.1193 119.9454 119.9071 120.1933 119.8972 121.2303 110.9522 127.7994 119.8554 120.0189 120.125 119.8613 119.974 120.164 120.2269 119.8674 119.9054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 8 8 2 2 3 3 6 6 29 29 1 1 1 10 10 10 1 1 1 7 7 7 6 6 6 17 17 17 18 18 18 1 1 12 12 1 1 11 11 7 7 19 19 20 20 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 13 13 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 7 10 7 10 11 12 11 12 11 12 5 9 9 17 18 9 17 18 21 22 23 21 22 23 13 19 20 13 19 20 13 19 20 14 24 14 24 15 25 15 25 4 5 4 5 4 5 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 -173.2815 41.2723 58.0738 -87.3724 -58.063 156.4908 -154.286 24.3356 -23.0257 155.5959 94.1015 -87.2769 24.3083 -157.1254 -91.5191 32.5356 147.3754 53.8038 177.8586 -67.3016 -44.7466 -162.0092 76.1971 167.8083 50.5457 -71.2479 59.2216 -63.0595 -178.721 -64.8611 172.8577 57.1963 179.9697 57.6886 -57.9729 179.0642 -0.8655 0.4521 -179.4776 -179.0942 0.3487 -0.4721 178.9709 42.9708 -138.5807 166.4831 -15.0685 -79.2097 99.2388 -0.2047 -179.9 179.7251 0.0299 0.2449 179.9438 -179.1998 0.4991 -0.0211 -179.8598 179.6738 -0.1648 0.001 179.8396 -179.6973 0.1413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 40277 LenC2= 7412 LenP2D= 24321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.24D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00434 0.00536 0.00752 0.00850 0.01330 0.01728 0.01833 0.02096 0.02101 0.02106 0.02107 0.02109 0.02111 0.02115 0.02154 0.02735 0.03276 0.04499 0.05061 0.05571 0.05913 0.06988 0.07627 0.08338 0.09448 0.10299 0.11025 0.12454 0.13004 0.13417 0.14835 0.15895 0.15939 0.15993 0.15998 0.15999 0.16048 0.16157 0.16228 0.16554 0.19669 0.19860 0.21200 0.21976 0.22013 0.22632 0.23901 0.24272 0.25101 0.26263 0.27171 0.27801 0.28413 0.32099 0.32312 0.32326 0.32440 0.32630 0.33127 0.33433 0.33638 0.33892 0.34118 0.34736 0.34912 0.35008 0.35083 0.35727 0.41610 0.41893 0.45212 0.45747 0.45801 0.46030 0.47490 0.50503 0.55748 0.56840 0.94429 1.01858 RFO step: Lambda=-8.75611150D-08. 1 2 3 0.00180949 0.00000130 0.00000000 0.00000081 0.00000016 0.00000016 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.07676 3.09399 3.60891 3.57283 2.63775 1.88041 2.36336 2.80072 2.80033 2.95320 2.08873 2.09534 2.65261 2.65415 2.86300 2.08284 2.08679 2.08480 2.09129 2.09146 2.67438 2.06937 2.67126 2.06766 2.67258 2.06912 2.67643 2.06910 2.07001 2.11521 1.82350 1.90662 2.00089 1.84945 1.72908 1.90374 1.97529 1.94984 2.06544 2.06961 1.89486 1.84642 1.90896 1.86856 1.86456 2.05315 2.06397 2.16527 1.97868 1.92496 1.86477 1.88999 1.90623 1.89782 1.88867 1.86926 1.99523 1.89019 1.90104 1.91669 2.05155 2.09682 2.13459 2.05078 2.10800 2.12436 2.14741 1.93982 2.19584 2.09673 2.08781 2.09863 2.09772 2.08807 2.09740 2.10423 2.08963 2.08929 2.95765 0.57384 0.60165 -1.78215 -1.35858 2.54080 -2.44683 0.65381 -0.14124 2.95939 1.93574 -1.24681 0.21254 -2.91352 -1.67492 0.51648 2.51241 0.65493 2.84632 -1.44093 -0.68998 -2.72426 1.43155 -3.03078 1.21812 -0.90926 1.06993 -1.05270 -3.11252 -1.11464 3.04593 0.98610 -3.12882 1.03175 -1.02808 3.11300 -0.00570 0.01497 -3.10374 -3.11180 0.01888 -0.01401 3.11667 1.40852 -1.71701 -2.73259 0.42507 -0.66854 2.48911 -0.00461 -3.14028 3.11357 -0.02210 0.00270 3.14090 -3.12787 0.01033 -0.00585 -3.13875 3.12979 -0.00311 0.00683 3.13973 -3.13135 0.00155 -0.00008 0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00002 -0.00004 -0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00028 -0.00001 0.00008 0.00001 -0.00007 -0.00003 0.00002 -0.00007 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 -0.00010 -0.00004 0.00001 0.00008 0.00018 -0.00008 0.00018 0.00000 -0.00003 0.00005 0.00000 -0.00007 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00027 0.00012 -0.00011 -0.00006 -0.00016 -0.00008 0.00000 0.00000 0.00002 -0.00003 0.00006 -0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00008 -0.00004 0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00102 0.00087 0.00120 0.00105 0.00101 0.00086 -0.00101 -0.00113 -0.00106 -0.00118 -0.00095 -0.00108 -0.00030 -0.00048 0.00041 0.00046 0.00044 0.00059 0.00065 0.00062 -0.00008 -0.00005 0.00002 -0.00034 -0.00030 -0.00024 0.00096 0.00076 0.00085 0.00091 0.00071 0.00080 0.00089 0.00069 0.00078 -0.00012 -0.00010 0.00001 0.00003 0.00014 0.00006 0.00001 -0.00007 -0.00187 -0.00206 -0.00158 -0.00176 -0.00180 -0.00198 -0.00003 -0.00002 -0.00005 -0.00005 -0.00003 -0.00005 0.00006 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00008 0.00003 0.00008 0.00005 0.00004 0.00000 -0.00001 0.00008 0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00016 0.00007 -0.00012 -0.00015 0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00007 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00005 0.00009 -0.00009 0.00001 0.00006 -0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00004 -0.00006 0.00006 -0.00001 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00004 -0.00007 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00092 -0.00078 -0.00109 -0.00094 -0.00105 -0.00090 -0.00133 -0.00123 -0.00119 -0.00108 -0.00135 -0.00125 -0.00010 -0.00021 -0.00004 -0.00006 -0.00003 -0.00018 -0.00020 -0.00016 -0.00010 -0.00016 -0.00014 0.00004 -0.00002 0.00000 0.00030 0.00026 0.00027 0.00031 0.00027 0.00028 0.00029 0.00024 0.00026 0.00012 0.00025 0.00002 0.00015 -0.00012 -0.00025 -0.00001 -0.00014 0.00028 0.00017 0.00029 0.00018 0.00030 0.00019 0.00000 0.00004 -0.00013 -0.00009 -0.00002 -0.00004 0.00011 0.00010 -0.00003 0.00002 -0.00007 -0.00002 0.00004 -0.00001 0.00005 0.00001 -0.00012 -0.00001 -0.00020 0.00003 0.00012 0.00001 -0.00008 0.00005 0.00002 -0.00012 0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00010 -0.00004 -0.00016 -0.00014 0.00010 0.00014 -0.00010 0.00015 -0.00001 -0.00010 0.00010 -0.00002 -0.00010 -0.00002 -0.00003 0.00006 0.00009 -0.00012 0.00003 0.00033 0.00009 -0.00014 -0.00004 -0.00020 -0.00006 0.00002 -0.00003 -0.00004 0.00003 0.00006 -0.00002 -0.00002 0.00007 -0.00005 -0.00001 -0.00003 0.00004 -0.00004 -0.00011 0.00016 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00009 0.00010 0.00011 0.00011 -0.00004 -0.00004 -0.00233 -0.00236 -0.00225 -0.00227 -0.00231 -0.00233 -0.00040 -0.00069 0.00037 0.00040 0.00042 0.00042 0.00045 0.00046 -0.00018 -0.00020 -0.00013 -0.00030 -0.00032 -0.00024 0.00126 0.00102 0.00112 0.00122 0.00098 0.00108 0.00118 0.00094 0.00104 0.00000 0.00016 0.00003 0.00018 0.00003 -0.00019 0.00001 -0.00021 -0.00159 -0.00189 -0.00129 -0.00158 -0.00149 -0.00179 -0.00003 0.00002 -0.00018 -0.00014 -0.00005 -0.00008 0.00017 0.00014 -0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00001 0.00009 0.00002 3.07664 3.09398 3.60871 3.57286 2.63787 1.88042 2.36328 2.80077 2.80035 2.95308 2.08874 2.09535 2.65259 2.65411 2.86296 2.08285 2.08683 2.08481 2.09128 2.09145 2.67435 2.06938 2.67127 2.06767 2.67259 2.06911 2.67639 2.06909 2.07001 2.11531 1.82346 1.90645 2.00075 1.84955 1.72922 1.90364 1.97544 1.94983 2.06534 2.06972 1.89484 1.84632 1.90894 1.86853 1.86463 2.05324 2.06386 2.16530 1.97901 1.92505 1.86463 1.88995 1.90603 1.89775 1.88868 1.86922 1.99519 1.89022 1.90110 1.91667 2.05152 2.09688 2.13454 2.05077 2.10797 2.12440 2.14736 1.93971 2.19600 2.09673 2.08783 2.09861 2.09771 2.08807 2.09741 2.10423 2.08962 2.08930 2.95774 0.57394 0.60176 -1.78204 -1.35863 2.54076 -2.44916 0.65145 -0.14349 2.95712 1.93343 -1.24914 0.21213 -2.91421 -1.67455 0.51688 2.51282 0.65534 2.84677 -1.44047 -0.69016 -2.72446 1.43142 -3.03108 1.21780 -0.90950 1.07118 -1.05168 -3.11140 -1.11341 3.04691 0.98719 -3.12764 1.03268 -1.02704 3.11301 -0.00554 0.01500 -3.10355 -3.11177 0.01869 -0.01400 3.11646 1.40693 -1.71890 -2.73387 0.42349 -0.67004 2.48732 -0.00463 -3.14026 3.11339 -0.02224 0.00265 3.14082 -3.12770 0.01047 -0.00586 -3.13869 3.12973 -0.00310 0.00689 3.13972 -3.13126 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000016 0.006294 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.297878e-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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 2 3 6 8 13 29 13 7 10 9 17 18 11 12 13 19 20 21 22 23 14 24 15 25 16 26 16 27 28 1.6282 1.6373 1.9098 1.8907 1.3958 0.9951 1.2506 1.4821 1.4819 1.5628 1.1053 1.1088 1.4037 1.4045 1.515 1.1022 1.1043 1.1032 1.1067 1.1068 1.4152 1.0951 1.4136 1.0942 1.4143 1.0949 1.4163 1.0949 1.0954 -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 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 2 2 2 3 3 6 13 1 1 7 6 6 6 9 9 17 1 1 11 7 7 7 13 13 19 6 6 6 21 21 22 8 8 14 8 8 15 4 4 5 11 11 16 12 12 16 14 14 15 1 1 1 1 1 1 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 8 6 8 8 29 7 10 10 9 17 18 17 18 18 11 12 12 13 19 20 19 20 20 21 22 23 22 23 23 14 24 24 15 25 25 5 9 9 16 26 26 16 27 27 15 28 28 121.1929 104.4786 109.2411 114.6428 105.9655 99.0688 109.0761 113.1757 111.7175 118.341 118.5801 108.5672 105.792 109.3755 107.0606 106.8317 117.6368 118.257 124.061 113.3701 110.2921 106.8432 108.2884 109.2187 108.7368 108.2126 107.1005 114.3184 108.3001 108.9218 109.8184 117.5449 120.1387 122.3028 117.5008 120.7795 121.7166 123.0373 111.1435 125.8125 120.1337 119.6227 120.2427 120.1902 119.6376 120.1719 120.5634 119.7273 119.7075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 8 8 2 2 3 3 6 6 29 29 1 1 1 10 10 10 1 1 1 7 7 7 6 6 6 17 17 17 18 18 18 1 1 12 12 1 1 11 11 7 7 19 19 20 20 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 6 6 6 6 8 8 8 8 8 8 13 13 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 10 7 10 7 10 11 12 11 12 11 12 5 9 9 17 18 9 17 18 21 22 23 21 22 23 13 19 20 13 19 20 13 19 20 14 24 14 24 15 25 15 25 4 5 4 5 4 5 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 169.4606 32.8787 34.4723 -102.1096 -77.8412 145.577 -140.1928 37.4603 -8.0924 169.5606 110.9098 -71.4371 12.1774 -166.9323 -95.9658 29.592 143.9502 37.5246 163.0823 -82.5594 -39.5327 -156.0884 82.0216 -173.6512 69.7931 -52.0968 61.3022 -60.315 -178.3342 -63.864 174.5188 56.4996 -179.268 59.1147 -58.9044 178.362 -0.3265 0.8575 -177.8311 -178.2928 1.082 -0.8027 178.5721 80.7024 -98.3773 -156.5656 24.3547 -38.3047 142.6157 -0.2639 -179.9246 178.3943 -1.2663 0.1545 179.9603 -179.214 0.5917 -0.335 -179.8369 179.3236 -0.1783 0.3916 179.8935 -179.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.17629999999986 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,8,13,6,4,5,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1/rA:29SO1O1OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s8;s4s5s9;s11;s12;s14s15;s7;s7;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449894 0.000000 1.454770 2.493211 0.000000 3.208537 4.582690 2.364147 0.000000 4.244375 5.269735 3.318610 2.249900 0.000000 1.728785 2.530542 2.619039 3.306097 3.940536 0.000000 2.791668 3.912683 3.256464 2.790048 3.615550 1.477609 0.000000 1.729059 2.610405 2.597322 3.655433 5.351659 2.700661 3.226743 0.000000 3.680223 4.837388 3.568332 2.370273 2.434819 2.568929 1.540595 4.401257 0.000000 2.709289 2.897890 3.416816 4.256657 4.111112 1.482706 2.499710 4.035013 3.058839 0.000000 2.717368 3.856946 2.957983 3.217948 5.294769 3.537747 3.536254 1.399028 4.457972 4.974463 0.000000 2.707027 2.969813 3.845237 5.026594 6.653362 3.458484 4.113511 1.398343 5.485646 4.631740 2.425182 0.000000 3.534054 4.746578 2.833357 1.374262 1.206106 3.103028 2.543752 4.408369 1.501338 3.625301 4.296708 5.698298 0.000000 4.014756 4.995991 4.336686 4.385765 6.560736 4.730454 4.588832 2.420813 5.571997 6.193227 1.397197 2.799932 5.522809 0.000000 4.008748 4.348563 4.985595 5.844841 7.700527 4.672254 5.047896 2.421066 6.424922 5.922244 2.799683 1.398573 6.672935 2.426557 0.000000 4.521164 5.191669 5.180826 5.578793 7.658594 5.197311 5.246497 2.792256 6.459876 6.594920 2.420627 2.420910 6.596626 1.399942 1.398810 0.000000 2.850584 4.142049 3.248976 2.541252 4.022676 2.122690 1.115466 2.703870 2.176874 3.443545 2.662851 3.653989 2.835081 3.586258 4.373637 4.343259 0.000000 3.644300 4.564225 4.316861 3.838560 4.496044 2.100847 1.118102 3.909414 2.164288 2.791480 4.288995 4.508435 3.481800 5.145931 5.330705 5.609854 1.788316 0.000000 4.199238 5.124224 4.155640 3.300737 2.608653 2.885642 2.196359 5.172955 1.112453 2.806107 5.424233 6.164529 2.133288 6.578336 7.201987 7.380660 3.106935 2.494483 0.000000 4.603023 5.834589 4.466189 2.792991 3.019567 3.496952 2.178114 5.037876 1.111940 4.068476 4.858360 6.092395 2.140949 5.787610 6.857383 6.722223 2.485689 2.474766 1.769070 0.000000 2.803636 2.409149 3.686934 5.027318 4.936225 2.125684 3.430327 4.172612 4.126905 1.109532 5.317347 4.541209 4.533672 6.506802 5.890211 6.746853 4.238539 3.698476 3.899055 5.152093 0.000000 3.650382 3.838654 4.428010 4.928275 4.701867 2.131352 2.704447 4.735751 3.253261 1.102519 5.637635 5.185852 4.178650 6.749815 6.377906 7.069600 3.739826 2.546004 2.795339 4.086758 1.777512 0.000000 3.122502 3.396944 3.363450 4.050828 3.368035 2.173543 2.908780 4.641040 2.901748 1.103257 5.425660 5.438168 3.180710 6.734529 6.745616 7.304715 3.879503 3.373085 2.450578 3.961969 1.792430 1.788645 0.000000 2.873099 4.191043 2.589298 2.303117 4.478964 3.627024 3.423208 2.169158 3.972684 4.998869 1.098193 3.420625 3.539877 2.165651 3.897869 3.416446 2.582629 4.333255 4.992622 4.327846 5.481210 5.709479 5.237208 0.000000 2.856532 2.599776 4.179808 5.650257 7.004104 3.493047 4.432253 2.167586 5.836924 4.377507 3.419227 1.096088 6.128643 3.895962 2.164627 3.414180 4.228134 4.720746 6.348324 6.550242 4.053530 4.892843 5.264873 4.326356 0.000000 4.876112 5.955717 4.960369 4.597734 6.842861 5.539510 5.189803 3.408309 5.974173 7.013737 2.158925 3.889051 5.830537 1.089129 3.413471 2.162525 4.115068 5.757803 7.042976 6.030601 7.418886 7.556036 7.466789 2.490276 4.985061 0.000000 4.866624 4.970777 5.945708 6.904125 8.701006 5.450178 5.898263 3.408184 7.339589 6.583641 3.888801 2.159682 7.675870 3.413911 1.089126 2.161918 5.298004 6.048507 8.054036 7.772024 6.437379 6.957131 7.483645 4.986982 2.489071 4.313556 0.000000 5.612114 6.249716 6.239141 6.503614 8.638045 6.241390 6.200906 3.883226 7.396216 7.639661 3.408727 3.409445 7.560447 2.161302 2.160690 1.090971 5.255087 6.483479 8.339160 7.560818 7.793733 8.061344 8.368383 4.316088 4.314364 2.489866 2.490000 0.000000 3.276246 4.530591 2.069070 1.011556 2.407259 3.804293 3.610133 3.826083 3.238490 4.668661 3.393272 5.223297 1.982066 4.586458 6.068101 5.802933 3.374743 4.705313 4.039965 3.754754 5.288954 5.485484 4.369155 2.421891 5.830998 4.779748 7.134498 6.733842 0.000000 0.8256550 0.3702112 0.3177188 -14.02749 -10.02974 -9.95465 -9.95211 -9.93938 -9.93743 -9.93474 -9.93284 -9.93244 -9.93030 -9.92345 -7.93343 -5.95313 -5.95051 -5.94903 -1.09282 -1.02466 -0.96621 -0.93781 -0.86655 -0.82220 -0.74656 -0.72561 -0.71052 -0.66438 -0.63847 -0.60472 -0.58108 -0.55592 -0.53804 -0.50896 -0.48236 -0.46314 -0.45024 -0.44256 -0.43399 -0.42066 -0.41782 -0.41619 -0.40340 -0.39422 -0.38867 -0.37561 -0.36512 -0.35892 -0.35338 -0.34926 -0.33533 -0.33086 -0.31908 -0.29472 -0.27774 -0.27491 -0.26923 -0.26132 -0.25685 -0.24194 -0.22761 -0.20361 -0.08357 -0.06429 -0.04113 -0.00320 0.03342 0.05058 0.05461 0.07643 0.08711 0.08909 0.09533 0.10413 0.10818 0.11372 0.12609 0.13041 0.13281 0.14052 0.14794 0.15774 0.16067 0.16684 0.18051 0.18201 0.19923 0.20424 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74090 1.22758 0.97489 1.00632 1.15271 0.38475 1.80025 1.80078 1.79810 0.20808 0.20729 0.20897 0.75406 0.76280 0.72139 0.42248 0.28192 0.42591 1.13252 0.85905 0.95669 1.02401 1.21366 0.96929 1.23065 0.44964 0.27506 0.45009 1.13248 0.85911 0.94873 1.02036 1.12917 1.21328 1.08490 0.38586 0.45108 0.35392 1.13228 0.85948 0.94405 0.88814 1.20317 1.22723 1.04173 0.40341 0.46922 0.26458 1.13246 0.85921 0.97613 0.82565 1.09537 1.04478 1.26980 0.25491 0.34855 0.37949 1.15935 0.83094 0.81654 0.77453 1.13523 0.92804 0.97220 0.38574 0.13770 0.23638 1.17434 0.81425 0.72921 0.63144 0.88465 0.80779 0.92907 0.08186 0.10043 0.21744 1.17421 0.81387 0.74920 0.51786 0.88437 0.91642 0.87883 -0.00811 -0.00093 0.16140 1.17422 0.81420 0.72760 0.63983 0.89591 0.93342 0.86875 0.09928 0.19992 0.11620 1.17424 0.81441 0.73066 0.70233 0.89975 0.85852 0.92843 0.16733 0.14427 0.18836 1.17437 0.81398 0.75653 0.52785 0.95482 0.89129 0.77460 0.13269 -0.00646 0.20848 1.17438 0.81402 0.75640 0.53933 0.89777 0.94769 0.77112 -0.02711 0.19450 0.18349 1.17458 0.81400 0.80959 0.20136 0.81965 0.73766 0.90846 0.07249 0.14647 0.10995 1.17438 0.81412 0.75644 0.51988 0.90505 0.93024 0.78771 -0.04216 0.17000 0.21183 1.17439 0.81413 0.75738 0.51414 0.92986 0.90415 0.78776 0.12271 -0.01195 0.21244 1.17442 0.81412 0.76060 0.52519 0.92985 0.91313 0.76645 0.10197 0.04871 0.18232 0.50844 0.22717 0.50836 0.25058 0.50575 0.24871 0.50255 0.25142 0.50297 0.22229 0.50999 0.25427 0.51319 0.24087 0.50613 0.19665 0.50845 0.21178 0.51677 0.23744 0.51660 0.23798 0.51683 0.24082 0.45117 0.13932 -3.8267 -3.6704 -3.7924 6.5191 -100.6653 -102.9184 -98.1065 4.7417 -7.4047 -6.9183 -0.1019 -2.3550 2.4569 4.7417 -7.4047 -6.9183 -101.5651 -51.7379 19.9992 7.1019 -16.6245 -23.9254 27.9042 -13.0273 1.2163 4.1271 -3069.2212 -1163.2945 -644.1103 -43.9170 98.1069 -43.0477 46.5547 122.0225 75.4144 -626.8765 -624.0823 -284.7263 11.5903 19.1238 -46.7926 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 0 230.17629999999986 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,8,13,6,4,5,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1/rA:29SO1O1OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s8;s4s5s9;s11;s12;s14s15;s7;s7;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628151 0.000000 1.637271 2.844784 0.000000 4.021052 5.360204 2.948194 0.000000 3.847418 4.589365 3.255005 2.327205 0.000000 1.909754 2.802291 2.989198 3.987219 3.577945 0.000000 2.841046 4.120115 3.288311 3.179717 3.424702 1.482079 0.000000 1.890659 2.873034 2.821019 5.020801 5.487239 2.891364 3.472816 0.000000 3.788723 4.977321 3.718689 2.401930 2.465114 2.618172 1.562766 4.804453 0.000000 2.817353 2.990702 3.851476 4.670594 3.471150 1.481871 2.545133 4.149403 3.057570 0.000000 2.829677 4.040111 3.016805 4.871047 5.893013 3.854665 3.970715 1.403698 5.150196 5.236293 0.000000 2.839294 3.230442 4.107847 6.290927 6.536360 3.429553 4.224035 1.404517 5.698370 4.484946 2.480208 0.000000 3.638890 4.762836 3.016185 1.395835 1.250636 3.184707 2.572141 4.968875 1.515033 3.521534 5.203335 6.075237 0.000000 4.146917 5.191833 4.422179 6.096479 7.267915 5.002365 5.046779 2.410507 6.310001 6.403319 1.415220 2.846312 6.506024 0.000000 4.151646 4.593649 5.219518 7.270529 7.792741 4.684302 5.245838 2.409232 6.760084 5.809252 2.844930 1.413571 7.215166 2.458280 0.000000 4.664649 5.413620 5.343426 7.184102 8.105666 5.338931 5.591655 2.774431 7.021092 6.640825 2.452059 2.453093 7.396145 1.414269 1.416308 0.000000 2.768819 4.291127 2.941305 2.956335 3.858388 2.112225 1.105308 2.968743 2.193184 3.442769 3.118163 3.920149 2.854275 4.156642 4.781778 4.875691 0.000000 3.698380 4.847038 4.344475 4.101476 4.349483 2.078572 1.108806 3.995899 2.165281 2.943764 4.518793 4.462632 3.493032 5.376856 5.329676 5.729672 1.777896 0.000000 4.349802 5.269331 4.489494 3.298556 2.629066 2.910975 2.202677 5.510366 1.102191 2.822121 6.041950 6.244903 2.134982 7.201199 7.369925 7.787912 3.105794 2.494326 0.000000 4.629001 5.949808 4.409326 2.515082 3.257342 3.504000 2.159111 5.367296 1.104284 4.087544 5.484962 6.284333 2.148535 6.513608 7.193278 7.289645 2.459208 2.441085 1.793379 0.000000 2.792104 2.348063 4.021085 5.403902 4.080482 2.105938 3.452412 4.147803 4.077686 1.103229 5.382982 4.305360 4.320072 6.525954 5.676457 6.645187 4.195363 3.880360 3.890340 5.128221 0.000000 3.744017 3.907299 4.849533 5.377314 4.255256 2.094057 2.858597 4.777971 3.383973 1.106661 5.877996 4.896656 4.196938 6.916884 6.111462 7.012804 3.867321 2.833965 2.918463 4.275058 1.791235 0.000000 3.265055 3.485689 3.872962 4.231116 2.613427 2.184404 2.842236 4.851361 2.759281 1.106751 5.795257 5.393363 2.932660 7.061715 6.737380 7.462345 3.759036 3.399934 2.361060 3.839225 1.798303 1.811107 0.000000 2.922644 4.292923 2.494982 4.091967 5.361800 4.033571 3.936443 2.170972 4.834367 5.385668 1.095065 3.458536 4.648412 2.204172 3.939198 3.458676 2.996522 4.653609 5.815732 5.106115 5.627681 6.125841 5.746727 0.000000 2.950175 2.866618 4.463656 6.675127 6.546046 3.297730 4.374152 2.177772 5.814154 4.032894 3.462294 1.094160 6.236313 3.940136 2.195814 3.455301 4.342940 4.554438 6.181507 6.522472 3.668479 4.362710 5.021968 4.344948 0.000000 5.005158 6.134611 4.993397 6.374831 7.816948 5.873127 5.726470 3.407808 6.859386 7.308383 2.175679 3.941214 6.986741 1.094930 3.450100 2.181490 4.732077 6.063625 7.824508 6.926653 7.496540 7.836399 7.889687 2.541844 5.035008 0.000000 5.013371 5.223543 6.209920 8.272982 8.667316 5.389487 6.035383 3.406983 7.581366 6.370105 3.939823 2.174349 8.127734 3.449292 1.094920 2.182561 5.682503 5.989484 8.098569 8.030013 6.152869 6.545034 7.371477 5.034028 2.530347 4.353265 0.000000 5.759992 6.469614 6.397194 8.141307 9.164981 6.379437 6.564423 3.869834 7.993043 7.678090 3.442280 3.442675 8.414065 2.176343 2.177964 1.095403 5.824192 6.612768 8.766566 8.184777 7.683584 7.988837 8.521726 4.366536 4.360777 2.508933 2.509467 0.000000 4.156621 5.363101 2.801683 0.995070 2.414507 4.503149 3.945659 5.260646 3.257553 5.110814 5.065296 6.590271 1.961224 6.328865 7.593002 7.478479 3.682668 4.947031 4.064474 3.491947 5.696296 5.941856 4.607623 4.185302 6.980793 6.568434 8.621282 8.445564 0.000000 0.8337232 0.3065417 0.2792458 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= 192 192 192 192 192 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 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= 40277 LenC2= 7292 LenP2D= 23580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.08D-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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1140.72355343320 -1140.61039280136 0.113160631842 -1141.10605359596 -0.495660794599 -1141.17044938629 -0.064395790338 -1141.30898975795 -0.138540371655 -1141.31656344509 -0.007573687143 -1141.31921927662 -0.002655831532 -1141.31949519069 -0.000275914064 -1141.31950811038 -0.000012919695 -1141.31951114593 -0.000003035549 -1141.31943707364 0.000074072290 -1141.31943743860 -0.000000364957 -1141.31943726127 0.000000177324 -1141.31943756045 -0.000000299174 -1141.31943756826 -0.000000007812 -1141.31943756907 -0.000000000813 -1141.31943756916 -0.000000000088 -1141.31943756915 0.000000000008 -1141.31943756916 -0.000000000008 -1141.31943757 19 1.138591979929e+03 -5.375560543662e+03 1.749412015388e+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. -1.50553919e+00 -1.44405333e+00 -1.49205950e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021021110 -0.068249957 -0.085985445 -0.053998010 0.172899185 0.002735026 0.099319705 -0.042247687 0.133528037 -0.012365364 -0.023320929 0.016492135 0.059876368 0.028282945 0.022250033 0.022875607 -0.004857131 -0.045807475 -0.013031476 -0.009885363 -0.005152803 -0.046773085 -0.036108358 -0.002810488 0.008204198 0.002993346 -0.015166698 -0.006131262 0.010766218 0.001944102 0.016670158 -0.006808512 0.007981428 -0.001911422 0.016375657 -0.007366954 -0.034875187 -0.020767525 -0.016127501 -0.001592702 -0.006532355 0.002590260 -0.005725396 0.003719596 -0.002230715 -0.008741435 -0.008113415 -0.000125252 0.003991117 0.005800526 -0.002862674 -0.000009124 0.001390653 0.005956518 -0.002205191 -0.003031185 0.004552570 -0.003059009 0.001524648 0.001870924 0.001548146 -0.004176373 0.000487603 -0.002190560 -0.003898561 -0.001355429 0.003211996 -0.000458955 0.001753978 -0.001936385 0.001856064 -0.001941511 0.001593214 0.000061648 0.000662857 0.000869355 -0.003303602 0.001344828 -0.002933865 0.001784328 -0.001344161 -0.002638447 -0.001821298 -0.000058916 0.002979165 -0.003873607 -0.015814280 0.172899185 0.032329925 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1141.40038580204 -1141.40057766814 -0.000191866104 -1141.40057239257 0.000005275569 -1141.40057941008 -0.000007017505 -1141.40064140012 -0.000061990039 -1141.40063225576 0.000009144353 -1141.40064198851 -0.000009732747 -1141.40064210883 -0.000000120323 -1141.40064224893 -0.000000140096 -1141.40064226300 -0.000000014067 -1141.40064226387 -0.000000000870 -1141.40064226406 -0.000000000198 -1141.40064226410 -0.000000000040 -1141.40064226412 -0.000000000011 -1141.40064226 14 1.136841632972e+03 -5.240164850364e+03 1.683316740043e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296725 -18.804788 -18.767918 -18.766231 -18.762923 -14.044094 -10.036189 -9.966224 -9.959718 -9.941902 -9.940610 -9.937109 -9.936966 -9.936508 -9.927021 -9.925601 -7.887790 -5.907771 -5.906072 -5.904729 -1.011639 -0.972874 -0.932647 -0.880394 -0.849088 -0.811528 -0.725224 -0.718648 -0.707951 -0.654948 -0.640301 -0.580526 -0.577364 -0.554518 -0.533174 -0.498789 -0.473562 -0.459169 -0.441435 -0.436475 -0.424645 -0.416940 -0.414763 -0.412331 -0.406323 -0.393246 -0.381760 -0.379470 -0.359690 -0.352795 -0.349522 -0.345361 -0.337801 -0.334556 -0.327098 -0.273486 -0.264679 -0.262065 -0.256055 -0.248559 -0.242655 -0.239112 -0.228367 -0.207677 -0.098468 -0.081973 -0.067133 -0.052339 -0.023002 -0.006751 0.011114 0.051974 0.071805 0.083517 0.091731 0.093963 0.099125 0.111763 0.118743 0.121245 0.127328 0.133669 0.135925 0.143994 0.153767 0.158872 0.175952 0.186476 0.190674 0.196323 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29.116981 22.049034 15.958088 15.953584 15.958811 15.954835 15.954752 15.956270 15.955795 15.956294 15.955636 15.957183 18.407267 17.469210 17.475267 17.477250 2.512512 2.561261 2.852271 2.844531 1.893609 1.534433 1.735442 1.634272 1.627859 1.868677 2.010771 1.597956 1.558758 1.860297 1.668716 1.274608 1.529152 1.363154 1.782458 1.507747 1.320198 1.572283 1.977137 1.545075 1.219320 2.249788 1.654674 1.309793 1.101971 1.461550 1.400212 1.471307 1.379852 1.382764 2.162486 2.308425 1.633943 1.624438 1.359517 2.117863 2.240979 2.357277 2.432585 1.910981 3.021699 1.921056 1.410579 2.296471 2.721835 2.755573 2.787475 1.645176 1.710364 1.458438 1.352384 1.410771 1.284666 1.175399 1.367771 1.285376 1.356516 1.285593 1.428200 1.452401 1.552624 1.364111 1.769837 1.359772 1.389199 1.060997 1.387309 1.142084 1.393922 1.643880 1.332628 1.309270 1.568684 1.294897 1.553255 1.803357 1.731307 1.710842 1.850636 1.812378 1.818056 1.990205 1.657124 1.493034 2.175990 1.987165 2.152840 2.081690 1.832902 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74108 1.22731 0.97862 1.00432 1.14564 0.59993 1.79773 1.79649 1.79566 0.20940 0.20820 0.21001 0.70519 0.70312 0.67414 0.49338 0.30665 0.46581 1.13287 0.85888 0.98083 1.01895 1.21372 0.82943 1.21548 0.49941 0.28960 0.49096 1.13284 0.85892 0.97741 1.01366 1.13170 1.11110 1.02182 0.44771 0.44424 0.39710 1.13236 0.85938 0.95398 0.88741 1.26540 1.15789 1.02316 0.50745 0.39501 0.23251 1.13255 0.85914 0.97779 0.85344 1.01903 1.08588 1.26800 0.34225 0.28048 0.41173 1.15976 0.83053 0.85372 0.80675 1.14490 0.91571 0.83713 0.39649 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0.51437 0.24726 0.46933 0.13996 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.937325 -0.530142 -0.536500 -0.414555 -0.230299 -0.282004 -0.388294 -0.011850 -0.456500 -0.632610 -0.274394 -0.235483 0.225538 -0.206531 -0.205068 -0.217911 0.261080 0.253790 0.239999 0.239317 0.279283 0.234572 0.262954 0.297194 0.277964 0.242416 0.241630 0.238363 0.390716 0.00000 -1.31796583e+00 -1.61477371e+00 -1.61119276e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3499 -4.1043 -4.0952 6.6962 -93.6479 -104.7768 -97.7196 0.3753 -3.6012 -9.2516 5.0668 -6.0620 0.9952 0.3753 -3.6012 -9.2516 -77.6253 -40.4683 11.1228 -7.1911 -40.5997 -11.7424 31.7822 -15.0296 -0.9913 3.3679 -3486.9635 -1086.3767 -716.1109 -144.1251 201.4180 -74.2674 25.8797 140.2185 60.1244 -751.1829 -691.1409 -274.5525 -30.7113 24.9359 -67.3168 0 -1141.4006423 6.49E-9 2.004E-5 3.7670665,-4.5069363,0.7398698,0.2790386,-2.677376,-6.8783364 C01 [X(C10H13N1O4S1)] -1.3179658 -1.6147737 -1.6111928 @ -0.000030839 0.000109277 0.000045619 0.000016269 -0.000078135 -0.000009457 0.000021889 -0.000024419 0.000004743 -0.000028303 -0.000024216 0.000004387 0.000005388 -0.000030350 0.000010802 -0.000000918 -0.000025599 -0.000042508 0.000022549 -0.000002332 -0.000008134 -0.000007310 -0.000005653 0.000017121 -0.000010551 0.000002319 0.000012919 -0.000003916 0.000009854 -0.000009117 0.000001685 0.000007521 -0.000023913 0.000005110 0.000016282 0.000014531 0.000019479 -0.000017200 -0.000031215 -0.000000177 0.000005080 0.000000749 -0.000005535 0.000007259 0.000009054 -0.000005166 0.000017215 -0.000000794 -0.000000958 0.000002475 -0.000000528 -0.000002848 0.000013749 -0.000004895 -0.000001717 -0.000002916 -0.000006325 -0.000006205 -0.000005091 -0.000008151 0.000011677 0.000002613 0.000012005 -0.000001384 -0.000001266 0.000001881 -0.000003769 -0.000002884 0.000002147 -0.000004374 -0.000007044 -0.000003472 0.000004231 0.000012792 0.000015074 -0.000007718 0.000004691 -0.000004212 0.000000507 0.000018680 0.000010453 -0.000004186 0.000013721 0.000003765 0.000017090 -0.000016422 -0.000012526 230.17629999999986 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,8,13,6,4,5,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1/rA:29SO1O1OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s8;s4s5s9;s11;s12;s14s15;s7;s7;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000268539 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.17629999999986 0 1 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,8,13,6,4,5,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1/rA:29SO1O1OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s8;s4s5s9;s11;s12;s14s15;s7;s7;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7529.inp" -scrdir="/scratch/" chk=000268539-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 000268539 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000183 0.000063 0.075011 0.023500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.621256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1278.6058466507 194 448 194 64 64 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 0 230.17629999999986 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,8,13,6,4,5,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1/rA:29SO1O1OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s8;s4s5s9;s11;s12;s14s15;s7;s7;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628151 0.000000 1.637271 2.844784 0.000000 4.021052 5.360204 2.948195 0.000000 3.847418 4.589364 3.255005 2.327206 0.000000 1.909753 2.802290 2.989197 3.987218 3.577945 0.000000 2.841045 4.120114 3.288311 3.179717 3.424702 1.482078 0.000000 1.890658 2.873034 2.821019 5.020801 5.487238 2.891363 3.472815 0.000000 3.788723 4.977321 3.718690 2.401931 2.465115 2.618172 1.562767 4.804453 0.000000 2.817354 2.990702 3.851477 4.670594 3.471150 1.481872 2.545133 4.149404 3.057570 0.000000 2.829677 4.040110 3.016805 4.871046 5.893013 3.854664 3.970714 1.403699 5.150197 5.236293 0.000000 2.839294 3.230442 4.107846 6.290927 6.536359 3.429552 4.224035 1.404517 5.698370 4.484946 2.480208 0.000000 3.638890 4.762836 3.016186 1.395835 1.250636 3.184707 2.572141 4.968874 1.515033 3.521534 5.203335 6.075237 0.000000 4.146917 5.191833 4.422179 6.096479 7.267915 5.002365 5.046778 2.410507 6.310002 6.403320 1.415221 2.846312 6.506024 0.000000 4.151645 4.593648 5.219517 7.270528 7.792741 4.684302 5.245837 2.409232 6.760084 5.809252 2.844930 1.413571 7.215165 2.458280 0.000000 4.664649 5.413620 5.343426 7.184101 8.105665 5.338930 5.591655 2.774431 7.021092 6.640825 2.452059 2.453093 7.396145 1.414269 1.416308 0.000000 2.768818 4.291126 2.941305 2.956336 3.858388 2.112224 1.105307 2.968743 2.193185 3.442769 3.118163 3.920148 2.854276 4.156642 4.781777 4.875691 0.000000 3.698379 4.847038 4.344475 4.101477 4.349484 2.078572 1.108806 3.995898 2.165281 2.943764 4.518793 4.462632 3.493032 5.376856 5.329675 5.729672 1.777895 0.000000 4.349802 5.269330 4.489494 3.298556 2.629067 2.910976 2.202677 5.510366 1.102191 2.822121 6.041950 6.244903 2.134982 7.201199 7.369924 7.787911 3.105794 2.494326 0.000000 4.629001 5.949807 4.409327 2.515082 3.257342 3.504000 2.159111 5.367296 1.104284 4.087543 5.484962 6.284334 2.148535 6.513609 7.193278 7.289645 2.459208 2.441086 1.793379 0.000000 2.792104 2.348063 4.021085 5.403902 4.080482 2.105939 3.452412 4.147803 4.077686 1.103229 5.382983 4.305360 4.320072 6.525955 5.676457 6.645187 4.195363 3.880360 3.890340 5.128222 0.000000 3.744017 3.907299 4.849533 5.377314 4.255256 2.094058 2.858597 4.777971 3.383974 1.106661 5.877996 4.896656 4.196937 6.916884 6.111461 7.012803 3.867320 2.833965 2.918463 4.275058 1.791235 0.000000 3.265055 3.485689 3.872962 4.231116 2.613427 2.184404 2.842236 4.851360 2.759281 1.106751 5.795257 5.393363 2.932659 7.061715 6.737380 7.462345 3.759036 3.399935 2.361060 3.839225 1.798303 1.811107 0.000000 2.922644 4.292923 2.494981 4.091967 5.361800 4.033570 3.936443 2.170972 4.834368 5.385669 1.095065 3.458536 4.648412 2.204173 3.939198 3.458677 2.996522 4.653609 5.815732 5.106115 5.627682 6.125841 5.746727 0.000000 2.950175 2.866617 4.463655 6.675126 6.546045 3.297730 4.374152 2.177772 5.814154 4.032894 3.462294 1.094160 6.236313 3.940137 2.195814 3.455301 4.342940 4.554438 6.181506 6.522472 3.668479 4.362710 5.021968 4.344948 0.000000 5.005159 6.134612 4.993397 6.374831 7.816948 5.873127 5.726470 3.407809 6.859387 7.308384 2.175680 3.941215 6.986741 1.094931 3.450101 2.181491 4.732077 6.063625 7.824508 6.926653 7.496540 7.836399 7.889687 2.541845 5.035009 0.000000 5.013371 5.223542 6.209920 8.272982 8.667316 5.389486 6.035382 3.406984 7.581366 6.370106 3.939823 2.174349 8.127734 3.449292 1.094920 2.182561 5.682503 5.989484 8.098569 8.030013 6.152869 6.545034 7.371477 5.034029 2.530348 4.353266 0.000000 5.759992 6.469614 6.397194 8.141307 9.164982 6.379437 6.564423 3.869835 7.993043 7.678091 3.442280 3.442676 8.414066 2.176343 2.177965 1.095404 5.824192 6.612768 8.766566 8.184778 7.683584 7.988837 8.521727 4.366537 4.360778 2.508933 2.509468 0.000000 4.156621 5.363101 2.801683 0.995070 2.414507 4.503149 3.945660 5.260646 3.257554 5.110814 5.065296 6.590271 1.961225 6.328865 7.593002 7.478479 3.682668 4.947031 4.064474 3.491947 5.696296 5.941856 4.607622 4.185301 6.980793 6.568434 8.621282 8.445564 0.000000 C10H13NO4S 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 0 230.17629999999986 AuxInfo=1/0/N:10,16,14,15,11,12,9,7,8,13,6,4,5,2,3,1/E:(3,4)(5,6)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,13.1,14.1,15.1/rA:29SO1O1OO1NCC3CCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7;s6;s8;s8;s4s5s9;s11;s12;s14s15;s7;s7;s9;s9;s10;s10;s10;s11;s12;s14;s15;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8337232 0.3065417 0.2792458 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= 40277 LenC2= 7292 LenP2D= 23580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.08D-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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1140.75319292943 -1140.14116984737 0.612023082064 -1140.74725646972 -0.606086622347 -1140.77648124478 -0.029224775064 -1141.31933276728 -0.542851522498 -1141.32517903828 -0.005846271008 -1141.38510234494 -0.059923306652 -1141.39818146250 -0.013079117567 -1141.40030683091 -0.002125368405 -1141.40065380062 -0.000346969713 -1141.40069897297 -0.000045172345 -1141.40070281663 -0.000003843665 -1141.40062086257 0.000081954059 -1141.40062087989 -0.000000017316 -1141.40062100582 -0.000000125928 -1141.40062133336 -0.000000327548 -1141.40062140940 -0.000000076040 -1141.40062141128 -0.000000001875 -1141.40062141242 -0.000000001136 -1141.40062141245 -0.000000000038 -1141.40062141249 -0.000000000038 -1141.40062141 21 1.136841735371e+03 -5.240165072746e+03 1.683316869311e+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=182614085. 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= 9.24D-15 1.11D-09 XBig12= 3.52D+02 9.32D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 2.26D+02 3.16D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 6.50D-01 1.31D-01. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 2.25D-04 1.31D-03. 69 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 3.55D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 3.34D-12 3.03D-07. 3 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 6.69D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.826 -12.728 152.861 9.336 6.099 116.670 292.781 -11.851 370.572 36.043 19.502 260.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1622.200S 2018-02-27T10:50:11.000+01:00 -88.29672 -18.80479 -18.76791 -18.76621 -18.76292 -14.04411 -10.03618 -9.96622 -9.95972 -9.94190 -9.94061 -9.93711 -9.93697 -9.93651 -9.92703 -9.92560 -7.88779 -5.90777 -5.90607 -5.90473 -1.01164 -0.97287 -0.93265 -0.88039 -0.84909 -0.81153 -0.72523 -0.71865 -0.70795 -0.65495 -0.64030 -0.58053 -0.57736 -0.55452 -0.53318 -0.49879 -0.47356 -0.45917 -0.44143 -0.43647 -0.42465 -0.41694 -0.41476 -0.41233 -0.40632 -0.39324 -0.38176 -0.37947 -0.35969 -0.35280 -0.34952 -0.34536 -0.33781 -0.33455 -0.32710 -0.27348 -0.26467 -0.26206 -0.25606 -0.24855 -0.24264 -0.23911 -0.22837 -0.20768 -0.09847 -0.08197 -0.06713 -0.05233 -0.02300 -0.00672 0.01111 0.05197 0.07181 0.08350 0.09174 0.09396 0.09913 0.11176 0.11874 0.12124 0.12733 0.13367 0.13593 0.14400 0.15378 0.15888 0.17595 0.18651 0.19067 0.19631 0.20867 0.21292 0.23676 0.23944 0.24447 0.25317 0.27464 0.28024 0.30047 0.30361 0.30866 0.32159 0.32935 0.33288 0.33857 0.34534 0.35098 0.36149 0.36460 0.37294 0.38158 0.38744 0.38973 0.40200 0.41913 0.42371 0.43640 0.44791 0.45143 0.45903 0.47886 0.49372 0.52013 0.55925 0.56468 0.57057 0.57767 0.59143 0.60120 0.60538 0.61657 0.63832 0.65840 0.68157 0.69455 0.70877 0.71910 0.74093 0.75464 0.76363 0.80079 0.81123 0.81955 0.84481 0.85200 0.87439 0.88713 0.91100 0.92977 0.94144 0.95298 0.97561 0.97948 0.98178 1.01314 1.03633 1.04150 1.04587 1.08915 1.10324 1.12101 1.14523 1.15120 1.17462 1.22653 1.25004 1.28482 1.30803 1.36345 1.44035 1.47473 1.55481 1.67327 1.69464 5.08218 5.12702 5.15654 7.40315 22.25753 22.36454 22.50382 22.51742 22.52761 22.57774 22.60822 22.62258 22.64515 22.74378 31.44916 41.43244 41.44119 41.48738 41.53378 191.64533 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 O O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.937408 -0.530192 -0.536532 -0.414563 -0.230375 -0.282114 -0.388231 -0.011930 -0.456518 -0.632482 -0.274296 -0.235490 0.225702 -0.206516 -0.205157 -0.217873 0.261090 0.253777 0.239985 0.239321 0.279263 0.234558 0.262896 0.297155 0.277974 0.242393 0.241665 0.238358 0.390720 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 S O O O O N C C C C C C C C C C 0.937408 -0.530192 -0.536532 -0.023843 -0.230375 -0.282114 0.126637 -0.011930 0.022788 0.144235 0.022860 0.042484 0.225702 0.035877 0.036508 0.020485 0.00000 1.32349288e+00 -7.68410519e-01 2.14425585e+00 1.79825508e+02 -1.27280467e+01 1.52861365e+02 9.33582082e+00 6.09863257e+00 1.16670025e+02 -11.0736 -6.8402 -3.4400 -0.0010 0.0008 0.0012 7.8079 31.6773 56.4246 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 7.4282 31.5974 56.3748 73.7905 81.8785 94.2674 126.0900 151.2665 174.4053 197.9532 226.4129 237.0379 242.7161 251.4884 291.7838 336.1365 368.4880 388.0966 403.9354 414.8336 463.8549 486.4572 521.9220 528.9663 583.5793 602.9561 659.3523 687.5431 690.5624 759.3893 771.0881 797.3409 802.2224 848.2817 921.7145 931.7727 934.0755 944.6964 978.0699 983.0521 1004.9340 1008.6860 1011.2969 1048.5439 1055.8731 1076.1489 1103.1796 1146.5311 1164.7370 1172.8570 1177.5413 1211.6815 1248.4030 1302.4295 1308.4147 1327.2489 1365.1713 1384.0868 1413.1038 1436.2430 1440.8169 1448.6592 1452.8880 1457.8996 1499.1631 1578.0693 1603.7806 1661.9608 2963.2667 2979.4806 3030.2317 3053.6678 3054.0960 3088.6544 3102.3633 3137.5235 3148.3694 3157.5338 3166.9106 3176.2393 3529.7625 7.1676 4.0836 5.2270 9.3925 5.4459 3.8203 8.8486 4.7334 2.4024 2.4635 2.8362 2.3877 6.1450 6.6021 4.1229 3.6416 4.2750 6.9930 2.8345 2.2164 5.9131 3.3628 4.0383 2.8315 1.7255 6.4664 7.0591 3.0414 2.3177 1.4574 3.4528 7.6281 4.6404 1.2473 3.3071 2.4759 2.0125 2.5311 5.3993 1.4310 1.3353 4.0561 2.6270 2.1277 1.7316 1.5464 1.4822 1.9966 2.0036 1.0624 1.1192 1.4376 1.2314 1.3034 1.6125 1.2332 1.5429 8.4762 1.1243 2.2285 1.0844 1.1052 2.0304 1.0574 1.0541 5.8376 6.9495 8.3322 1.0334 1.0639 1.0604 1.0994 1.1013 1.0984 1.1028 1.0858 1.0887 1.0929 1.0969 1.1012 1.0639 0.0002 0.0024 0.0098 0.0301 0.0215 0.0200 0.0829 0.0638 0.0431 0.0569 0.0857 0.0790 0.2133 0.2460 0.2068 0.2424 0.3420 0.6206 0.2725 0.2247 0.7496 0.4689 0.6481 0.4668 0.3462 1.3851 1.8082 0.8471 0.6512 0.4952 1.2096 2.8573 1.7595 0.5288 1.6554 1.2665 1.0346 1.3309 3.0432 0.8148 0.7945 2.4315 1.5830 1.3782 1.1374 1.0551 1.0628 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