Gaussian 09 GINC-KIMIK2069 CBGUSER 000224675 EM64L-G09RevD.01 2-Dec-2017 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 224.1948999999999 0 1 AuxInfo=1/0/N:12,13,11,9,10,15,7,8,14,6,16,5,4,2,3,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s2s4;s1s14;s1s3s5;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17490.inp" -scrdir="/scratch/" chk=000224675.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 000224675 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 14 16 6 14 19 16 29 30 7 8 9 12 10 13 11 17 11 18 20 21 22 23 24 25 26 15 27 28 1.7998 1.803 1.2165 1.2135 1.4436 1.3933 1.0334 1.3743 1.0081 1.0118 1.4127 1.4168 1.4049 1.4907 1.3999 1.4944 1.3938 1.0884 1.3974 1.0878 1.0891 1.0982 1.109 1.0958 1.1005 1.1022 1.0974 1.5223 1.1147 1.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 14 16 16 29 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 7 7 7 21 21 22 8 8 8 24 24 25 2 2 4 1 1 1 14 14 27 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 14 19 19 29 30 30 7 8 8 9 12 12 10 13 13 11 17 17 11 18 18 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 15 15 14 27 28 27 28 28 3 5 5 101.8825 123.775 114.7524 119.4586 123.5196 120.0288 116.3936 120.9038 118.3047 120.7401 118.6601 121.68 119.6593 119.0517 121.0119 119.9335 120.7622 119.4556 119.7822 120.4184 119.8559 119.724 120.3637 119.886 119.7502 111.8813 109.9868 113.034 106.7929 107.5771 107.2681 110.6182 112.2704 112.4828 107.187 107.1796 106.7985 124.6275 121.5392 113.7612 108.2677 107.5254 112.1621 109.3316 113.2069 106.1638 123.0005 112.5616 124.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 14 14 19 19 6 6 19 19 29 29 30 30 4 4 8 8 4 4 7 7 6 6 12 12 6 6 6 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 17 17 8 8 18 18 2 2 2 4 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 15 15 15 16 16 6 6 6 6 14 14 14 14 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 15 15 15 14 27 28 3 5 7 8 7 8 2 15 2 15 1 3 1 3 9 12 9 12 10 13 10 13 11 17 11 17 21 22 23 21 22 23 11 18 11 18 24 25 26 24 25 26 10 20 10 20 9 20 9 20 1 27 28 1 27 28 -87.6906 154.2874 37.9376 8.6264 -172.4864 -62.6892 119.9004 133.5988 -43.8116 9.2256 -173.8332 172.2169 -10.8419 3.0518 -178.0796 -179.8195 -0.951 -177.4986 2.7751 -0.1513 -179.8777 177.0086 -3.6073 -0.4062 178.9779 0.4754 -179.5058 -179.7925 0.2262 -49.5885 68.9253 -171.2154 130.6878 -110.7984 9.0609 0.6512 -179.8268 -178.7397 0.7823 -67.1639 52.5218 173.0179 112.2148 -128.0995 -7.6034 -0.2378 179.8462 179.7433 -0.1726 -0.3376 179.5785 -179.8602 0.0559 -93.8743 22.9887 141.1138 89.0788 -154.0582 -35.933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7529 LenP2D= 24615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.49D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00472 0.00759 0.00869 0.01232 0.01494 0.01525 0.01568 0.01641 0.01780 0.01989 0.02017 0.02038 0.02096 0.02106 0.02123 0.02148 0.02892 0.03488 0.05310 0.05918 0.06479 0.07165 0.07245 0.07275 0.07383 0.07734 0.11457 0.14926 0.15325 0.15943 0.15969 0.15992 0.15999 0.15999 0.16001 0.16004 0.16013 0.16042 0.16119 0.16164 0.19841 0.21848 0.22154 0.22922 0.23529 0.24450 0.24936 0.24979 0.25131 0.25235 0.25412 0.25516 0.28623 0.30627 0.32284 0.32652 0.32697 0.33111 0.33449 0.33633 0.33785 0.33888 0.34011 0.34160 0.34938 0.35001 0.35072 0.38012 0.39308 0.42000 0.42169 0.43568 0.45206 0.45421 0.45696 0.46159 0.46304 0.46605 0.49726 0.53694 0.59023 0.86513 0.97511 RFO step: Lambda=-2.75867813D-07. 1 2 3 0.00131436 0.00000255 0.00000000 0.00000094 0.00000040 0.00000040 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 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 3.59179 3.52467 2.39384 2.38866 2.71985 2.62143 1.95358 2.59445 1.92555 1.92739 2.69406 2.69855 2.68004 2.86159 2.67189 2.87018 2.66419 2.07180 2.66844 2.07179 2.07052 2.09056 2.08885 2.08499 2.09111 2.09300 2.08452 2.90332 2.07744 2.08350 1.71396 2.19521 2.05997 2.01391 2.13098 2.06633 2.08565 2.11001 2.05395 2.11835 2.05925 2.13131 2.09238 2.07164 2.10876 2.10268 2.11905 2.07085 2.09319 2.10813 2.07886 2.09612 2.08963 2.09674 2.09679 1.94346 1.92965 1.93431 1.86097 1.89105 1.90229 1.94039 1.95809 1.93164 1.86397 1.88803 1.87846 2.18638 2.11299 1.98375 1.98457 1.82008 1.85614 1.89856 1.96490 1.93444 2.15296 1.96677 2.16342 -1.52836 2.68952 0.64391 0.16899 -2.98175 -1.00705 2.17922 2.32314 -0.77377 0.02793 -3.12632 2.98529 -0.16896 0.06993 -3.08087 -3.09451 0.03787 -3.12188 -0.00404 -0.02663 3.09121 3.11075 -0.04623 0.01406 3.14027 0.01854 -3.13819 -3.09985 0.02661 -0.75954 1.30593 -2.86593 2.35786 -1.85986 0.25146 0.00726 3.13552 -3.11900 0.00926 -0.93537 1.15065 -3.03410 2.19056 -2.00660 0.09183 0.00197 3.13615 -3.12430 0.00988 -0.01523 3.13378 3.13982 0.00565 -1.72928 0.29034 2.44144 1.42437 -2.83919 -0.68809 -0.00004 0.00007 -0.00001 0.00007 0.00007 0.00000 0.00001 -0.00010 -0.00002 -0.00002 0.00007 0.00005 -0.00002 0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00007 -0.00001 0.00000 -0.00013 0.00002 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-0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00014 0.00011 -0.00006 0.00001 0.00006 0.00005 -0.00010 -0.00002 0.00010 -0.00008 0.00003 0.00005 -0.00008 0.00002 0.00012 -0.00014 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00007 -0.00001 -0.00006 -0.00004 0.00001 0.00002 0.00014 -0.00002 -0.00001 -0.00007 -0.00006 0.00000 -0.00016 0.00015 -0.00006 -0.00013 -0.00007 0.00002 0.00024 -0.00003 -0.00001 -0.00005 0.00005 0.00083 0.00092 0.00104 -0.00025 -0.00011 0.00043 0.00040 0.00005 0.00003 -0.00008 -0.00102 0.00028 -0.00067 -0.00002 0.00012 0.00010 0.00024 -0.00023 -0.00046 -0.00020 -0.00043 0.00021 0.00002 0.00018 -0.00001 0.00007 0.00000 0.00029 0.00022 0.00015 0.00013 0.00019 -0.00008 -0.00010 -0.00005 -0.00003 -0.00001 0.00015 0.00018 -0.00186 -0.00177 -0.00177 -0.00206 -0.00196 -0.00196 0.00008 0.00003 0.00014 0.00010 -0.00009 -0.00005 -0.00012 -0.00007 -0.00054 -0.00072 -0.00059 0.00036 0.00017 0.00031 -0.00023 0.00053 0.00003 0.00015 0.00013 -0.00010 0.00012 -0.00027 -0.00005 -0.00004 0.00010 -0.00008 -0.00007 0.00007 0.00006 0.00007 0.00002 -0.00003 -0.00012 -0.00003 0.00001 -0.00006 -0.00005 -0.00002 -0.00007 -0.00005 -0.00007 -0.00016 -0.00004 0.00001 0.00030 -0.00005 0.00008 -0.00003 -0.00014 -0.00012 0.00028 0.00014 -0.00019 0.00004 -0.00006 0.00001 0.00005 0.00001 -0.00011 0.00010 0.00000 0.00007 -0.00007 -0.00005 0.00005 0.00001 0.00007 -0.00004 -0.00004 -0.00002 -0.00026 0.00002 0.00031 0.00000 -0.00003 -0.00011 -0.00019 0.00004 0.00008 0.00010 0.00009 0.00004 -0.00011 0.00005 -0.00011 -0.00011 0.00025 -0.00018 -0.00001 0.00017 -0.00040 0.00030 0.00011 0.00111 0.00145 0.00121 -0.00277 -0.00234 -0.00096 -0.00068 -0.00094 -0.00066 0.00109 -0.00030 0.00108 -0.00031 -0.00060 -0.00017 -0.00008 0.00035 0.00031 0.00027 0.00001 -0.00003 -0.00013 -0.00006 0.00015 0.00022 -0.00011 -0.00012 -0.00007 -0.00008 -0.00096 -0.00076 -0.00096 -0.00101 -0.00080 -0.00100 -0.00021 -0.00013 -0.00028 -0.00020 0.00209 0.00199 0.00200 0.00216 0.00206 0.00208 0.00005 -0.00003 0.00006 -0.00002 0.00011 0.00020 0.00004 0.00012 -0.00058 -0.00089 -0.00081 0.00075 0.00043 0.00051 0.00011 0.00037 0.00004 0.00010 0.00012 -0.00007 0.00007 -0.00022 -0.00004 -0.00003 0.00014 0.00004 -0.00005 0.00006 0.00005 0.00008 0.00002 -0.00003 -0.00010 -0.00003 0.00001 -0.00005 -0.00006 -0.00001 -0.00002 -0.00008 -0.00007 -0.00018 -0.00004 -0.00001 0.00016 0.00006 0.00002 -0.00002 -0.00009 -0.00008 0.00018 0.00012 -0.00009 -0.00004 -0.00003 0.00006 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00006 -0.00009 -0.00003 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00000 -0.00019 0.00001 0.00025 -0.00004 -0.00002 -0.00010 -0.00005 0.00002 0.00007 0.00003 0.00003 0.00004 -0.00027 0.00019 -0.00017 -0.00024 0.00018 -0.00016 0.00023 0.00013 -0.00041 0.00025 0.00017 0.00194 0.00237 0.00225 -0.00302 -0.00245 -0.00054 -0.00028 -0.00088 -0.00063 0.00101 -0.00132 0.00136 -0.00098 -0.00062 -0.00005 0.00002 0.00059 0.00008 -0.00019 -0.00018 -0.00045 0.00008 -0.00004 0.00033 0.00021 -0.00004 -0.00012 0.00022 0.00014 -0.00081 -0.00062 -0.00077 -0.00109 -0.00090 -0.00104 -0.00024 -0.00014 -0.00013 -0.00003 0.00023 0.00022 0.00023 0.00011 0.00010 0.00011 0.00013 0.00000 0.00021 0.00008 0.00002 0.00015 -0.00008 0.00005 -0.00112 -0.00162 -0.00140 0.00110 0.00060 0.00082 3.59190 3.52504 2.39388 2.38876 2.71996 2.62136 1.95365 2.59423 1.92551 1.92736 2.69419 2.69859 2.67998 2.86165 2.67194 2.87026 2.66421 2.07177 2.66834 2.07177 2.07053 2.09052 2.08879 2.08498 2.09109 2.09292 2.08445 2.90314 2.07740 2.08349 1.71412 2.19527 2.05999 2.01388 2.13090 2.06625 2.08582 2.11012 2.05386 2.11831 2.05922 2.13137 2.09235 2.07167 2.10877 2.10264 2.11908 2.07090 2.09310 2.10810 2.07889 2.09612 2.08967 2.09671 2.09678 1.94346 1.92946 1.93432 1.86122 1.89101 1.90227 1.94030 1.95804 1.93166 1.86404 1.88806 1.87849 2.18642 2.11272 1.98394 1.98440 1.81984 1.85632 1.89840 1.96513 1.93457 2.15254 1.96703 2.16358 -1.52642 2.69189 0.64616 0.16597 -2.98420 -1.00759 2.17894 2.32226 -0.77440 0.02894 -3.12764 2.98665 -0.16993 0.06931 -3.08092 -3.09450 0.03846 -3.12180 -0.00423 -0.02681 3.09075 3.11083 -0.04627 0.01439 3.14048 0.01849 -3.13831 -3.09963 0.02675 -0.76035 1.30530 -2.86670 2.35677 -1.86076 0.25042 0.00701 3.13538 -3.11913 0.00924 -0.93515 1.15087 -3.03386 2.19067 -2.00651 0.09195 0.00210 3.13615 -3.12409 0.00996 -0.01521 3.13393 3.13974 0.00569 -1.73040 0.28873 2.44003 1.42548 -2.83858 -0.68728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000032 0.007587 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.701180e-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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 16 14 16 6 14 19 16 29 30 7 8 9 12 10 13 11 17 11 18 20 21 22 23 24 25 26 15 27 28 1.9007 1.8652 1.2668 1.264 1.4393 1.3872 1.0338 1.3729 1.019 1.0199 1.4256 1.428 1.4182 1.5143 1.4139 1.5188 1.4098 1.0964 1.4121 1.0963 1.0957 1.1063 1.1054 1.1033 1.1066 1.1076 1.1031 1.5364 1.0993 1.1025 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 15 6 6 14 16 16 29 4 4 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 7 7 7 21 21 22 8 8 8 24 24 25 2 2 4 1 1 1 14 14 27 1 1 3 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 14 19 19 29 30 30 7 8 8 9 12 12 10 13 13 11 17 17 11 18 18 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 15 15 14 27 28 27 28 28 3 5 5 98.2029 125.7763 118.0273 115.3883 122.0964 118.3921 119.4987 120.8944 117.6824 121.3722 117.9864 122.1151 119.8845 118.6964 120.8231 120.4745 121.4125 118.6508 119.931 120.787 119.1097 120.0989 119.7271 120.1344 120.1371 111.3522 110.5608 110.8275 106.6255 108.3491 108.9933 111.1764 112.1903 110.6748 106.7979 108.1759 107.6279 125.2701 121.0655 113.6605 113.7075 104.283 106.3489 108.7794 112.5803 110.8351 123.3553 112.6879 123.9546 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 16 16 16 15 15 14 14 19 19 6 6 19 19 29 29 30 30 4 4 8 8 4 4 7 7 6 6 12 12 6 6 6 9 9 9 6 6 13 13 6 6 6 10 10 10 7 7 17 17 8 8 18 18 2 2 2 4 4 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 15 15 15 16 16 6 6 6 6 14 14 14 14 16 16 16 16 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 15 15 15 15 15 14 27 28 3 5 7 8 7 8 2 15 2 15 1 3 1 3 9 12 9 12 10 13 10 13 11 17 11 17 21 22 23 21 22 23 11 18 11 18 24 25 26 24 25 26 10 20 10 20 9 20 9 20 1 27 28 1 27 -87.5683 154.0982 36.8935 9.6824 -170.8416 -57.6997 124.8602 133.1063 -44.3337 1.6001 -179.125 171.0445 -9.6806 4.0068 -176.5209 -177.3026 2.1697 -178.8704 -0.2316 -1.5255 177.1132 178.2329 -2.6487 0.8058 179.9241 1.062 -179.8049 -177.6082 1.5249 -43.5183 74.824 -164.2058 135.0953 -106.5624 14.4078 0.4158 179.6523 -178.7057 0.5308 -53.593 65.9275 -173.841 125.5097 -114.9698 5.2617 0.1131 179.688 -179.009 0.5659 -0.8727 179.5524 179.8984 0.3235 -99.0807 16.6355 139.884 81.6105 -162.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1948999999999 AuxInfo=1/0/N:12,13,11,9,10,15,7,8,14,6,16,5,4,2,3,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s2s4;s1s14;s1s3s5;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.413055 0.000000 2.665846 4.547702 0.000000 3.389393 2.312441 2.931156 0.000000 2.653491 5.650384 2.290619 4.693026 0.000000 4.610844 2.899331 4.003939 1.443649 5.665344 0.000000 5.687100 3.178438 5.292957 2.484870 7.018708 1.412660 0.000000 5.074814 3.998979 4.127910 2.455838 5.524087 1.416810 2.459480 0.000000 6.912174 4.395075 6.390147 3.755275 8.038190 2.423406 1.404857 2.810684 0.000000 6.426135 5.014984 5.475891 3.735546 6.792375 2.427598 2.818691 1.399876 2.421621 0.000000 7.226429 5.174968 6.466340 4.238170 7.942085 2.795609 2.432959 2.427565 1.393789 1.397356 0.000000 5.861871 2.951139 5.804804 2.937747 7.598437 2.535638 1.490651 3.834874 2.503640 4.309150 3.790567 0.000000 4.530917 4.546520 3.309291 2.872425 4.345511 2.534253 3.832211 1.494433 4.304934 2.506152 3.793392 5.069587 0.000000 2.697079 1.216510 3.385472 1.393280 4.727721 2.502351 3.191868 3.562275 4.522959 4.788457 5.174434 3.170277 3.879734 0.000000 1.799798 2.394701 2.937338 2.442897 4.054567 3.820635 4.615290 4.731082 5.975957 6.063586 6.585885 4.450412 4.672704 1.522281 0.000000 1.803025 4.488540 1.213480 3.430439 1.374299 4.548721 5.846852 4.660555 6.965941 6.019053 7.038778 6.314123 3.740529 3.465580 2.797594 0.000000 7.784973 4.988603 7.372676 4.638683 9.061205 3.411166 2.159183 3.899044 1.088405 3.405507 2.152738 2.700192 5.393212 5.268730 6.722506 7.950063 0.000000 7.008876 5.937729 5.925688 4.611182 7.023824 3.416799 3.906405 2.158461 3.403934 1.087758 2.154787 5.396776 2.710057 5.671180 6.861829 6.434235 4.298032 0.000000 3.290575 3.212295 2.066925 1.033382 4.088989 2.097918 3.269312 2.690748 4.436921 4.032930 4.738382 3.787675 2.677215 2.103632 2.571529 2.833108 5.367049 4.768541 0.000000 8.277124 6.177645 7.489508 5.327201 8.909444 3.884736 3.417315 3.411552 2.154444 2.156200 1.089128 4.657312 4.661158 6.244536 7.669000 8.063333 2.477092 2.477138 5.806746 0.000000 5.642352 3.161194 5.390664 2.783353 7.342456 2.806153 2.155959 4.164803 3.299312 4.834246 4.489459 1.098164 5.229504 3.059570 4.062992 6.001153 3.563405 5.904113 3.443641 5.401034 0.000000 5.442342 2.200771 5.891761 3.050473 7.457461 2.907023 2.140552 4.220650 3.171547 4.807678 4.386758 1.108984 5.330399 2.793623 4.069695 6.196414 3.367791 5.875464 4.019069 5.260673 1.771868 0.000000 6.940744 3.907650 6.861345 4.013335 8.688382 3.455526 2.168173 4.624574 2.629044 4.832390 4.018978 1.095767 5.966012 4.244724 5.493455 7.404226 2.365689 5.896989 4.825360 4.692768 1.770157 1.775385 0.000000 3.858300 4.174661 3.243168 2.967515 3.797789 2.895997 4.208221 2.145400 4.797305 3.183785 4.391708 5.321483 1.100513 3.605179 4.308908 3.303110 5.863462 3.395970 2.905069 5.269113 5.536006 5.354556 6.279678 0.000000 4.249549 4.742822 2.456086 2.744856 3.811612 2.826383 4.180328 2.167199 4.842906 3.294668 4.493177 5.252059 1.102229 3.837164 4.345189 3.139550 5.914594 3.552994 2.164034 5.401542 5.179107 5.576514 6.193387 1.772826 0.000000 5.445838 5.588333 4.089347 3.953067 4.850565 3.455143 4.623740 2.166084 4.827479 2.624321 4.018917 5.966803 1.097407 4.970677 5.737304 4.498652 5.893863 2.366092 3.706551 4.693275 6.178104 6.285137 6.784715 1.768861 1.765891 0.000000 2.385362 2.561684 3.989233 3.340673 4.874143 4.629562 5.199331 5.659247 6.571526 6.935226 7.322376 4.752676 5.712797 2.164072 1.114655 3.729053 7.199628 7.783181 3.615042 8.389427 4.363416 4.186552 5.706544 5.291626 5.445393 6.784047 0.000000 2.444804 3.240277 2.629650 2.629653 4.138079 4.064149 4.860446 4.972428 6.234616 6.317884 6.850898 4.658718 4.878772 2.208994 1.109569 2.831119 6.977555 7.110454 2.424516 7.938318 4.036077 4.499068 5.668610 4.719984 4.323976 5.917443 1.778259 0.000000 2.750060 5.934987 3.199793 5.333308 1.008096 6.310152 7.630565 6.191761 8.654953 7.438044 8.572460 8.161814 5.035677 5.151921 4.409581 2.105962 9.661912 7.656414 4.859661 9.530665 7.961699 7.899922 9.255799 4.323512 4.648398 5.519196 5.070168 4.655866 0.000000 3.615788 6.445026 2.569774 5.211115 1.011771 6.073919 7.463603 5.763203 8.400989 6.957019 8.183561 8.148675 4.456769 5.462418 4.865842 2.074624 9.451627 7.070443 4.480057 9.106208 7.866760 8.119838 9.221772 4.075246 3.822935 4.777189 5.747530 4.803620 1.716612 0.000000 0.8493056 0.3098505 0.2453092 -10.04640 -10.00161 -9.94222 -9.93025 -9.90519 -9.90250 -9.89037 -9.88862 -9.88701 -9.88355 -9.86767 -7.71398 -5.73705 -5.73109 -5.72346 -1.01536 -0.97332 -0.86628 -0.84960 -0.77534 -0.76002 -0.70760 -0.68167 -0.65168 -0.62051 -0.60560 -0.57259 -0.55045 -0.52377 -0.51687 -0.50201 -0.47609 -0.45440 -0.44292 -0.41983 -0.41449 -0.40932 -0.40082 -0.38843 -0.37332 -0.36981 -0.36010 -0.35588 -0.35288 -0.34726 -0.34353 -0.32218 -0.31663 -0.29644 -0.29501 -0.29035 -0.26624 -0.24923 -0.24105 -0.23711 -0.20521 -0.20196 -0.19546 -0.03970 -0.03860 -0.01861 -0.01773 0.00962 0.02481 0.05746 0.09139 0.09929 0.10748 0.10971 0.11913 0.12395 0.13027 0.14183 0.14547 0.15094 0.16045 0.16371 0.17360 0.17541 0.18101 0.19378 0.20251 0.21360 0.21885 0.22687 0.23426 0.24403 0.24966 0.25760 0.26820 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|30 H 1S|2S 0.74104 1.22736 0.97736 1.00797 1.08409 0.81657 1.80610 1.79335 1.79781 0.20961 0.21121 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0.19382 0.21556 0.23451 1.17448 0.81409 0.78837 0.22514 0.89423 0.78525 0.83116 0.01860 0.15732 0.06921 1.17423 0.81410 0.71561 0.85420 0.87211 0.86590 0.96086 0.12856 0.17637 0.30466 1.17448 0.81429 0.79476 0.32907 0.80460 0.85206 0.87367 0.13152 0.12089 0.12015 0.52012 0.24156 0.52073 0.24189 0.47763 0.17904 0.51995 0.25404 0.51122 0.26798 0.49965 0.20961 0.51585 0.26127 0.50929 0.25143 0.51023 0.24548 0.51438 0.25573 0.49731 0.19655 0.50042 0.19934 0.49285 0.16781 0.48936 0.16735 3.8481 -2.8027 1.7050 5.0567 -81.0056 -88.3582 -112.4147 -9.5429 -2.0726 2.9893 12.9206 5.5679 -18.4885 -9.5429 -2.0726 2.9893 5.4203 -30.0735 21.3825 22.5661 -54.1944 -3.9612 -7.5591 -10.9323 14.8833 3.1547 -3550.6807 -1266.2897 -517.4713 -149.6547 169.5741 62.6805 147.3178 212.1583 190.6100 -663.2592 -798.0344 -314.5583 49.8030 63.3035 33.2134 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 0 224.1948999999999 AuxInfo=1/0/N:12,13,11,9,10,15,7,8,14,6,16,5,4,2,3,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s2s4;s1s14;s1s3s5;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678272 0.000000 2.769335 4.678843 0.000000 3.487385 2.357633 2.920975 0.000000 2.709100 5.939760 2.328359 4.746821 0.000000 4.777792 2.963275 4.021416 1.439281 5.812774 0.000000 5.867855 3.226253 5.253009 2.492203 7.154096 1.425633 0.000000 5.261878 4.083979 4.237168 2.453655 5.751822 1.428012 2.488239 0.000000 7.124248 4.450255 6.382549 3.767828 8.227323 2.437483 1.418214 2.834950 0.000000 6.646256 5.101758 5.589739 3.745182 7.065730 2.444857 2.849249 1.413902 2.440478 0.000000 7.464353 5.255365 6.533050 4.261179 8.199504 2.822650 2.466404 2.457018 1.409830 1.412079 0.000000 6.030298 3.012183 5.695802 2.970056 7.672640 2.573100 1.514286 3.885904 2.538596 4.362644 3.844710 0.000000 4.682135 4.643896 3.525473 2.875666 4.602986 2.562954 3.879594 1.518834 4.353700 2.546407 3.848449 5.135016 0.000000 2.884661 1.266768 3.438381 1.387203 4.890896 2.516018 3.191513 3.603082 4.538897 4.835645 5.218283 3.173031 3.937043 0.000000 1.900693 2.444115 2.958808 2.448546 4.117749 3.837321 4.609264 4.781128 5.989586 6.121773 6.635338 4.424296 4.743959 1.536369 0.000000 1.865176 4.713974 1.264023 3.472917 1.372926 4.658206 5.933388 4.838155 7.092158 6.222237 7.223838 6.347186 3.955720 3.594467 2.846602 0.000000 8.000435 5.035621 7.337148 4.654802 9.239920 3.429300 2.168949 3.931274 1.096352 3.434570 2.175328 2.721254 5.450045 5.279551 6.725210 8.062360 0.000000 7.227527 6.030102 6.079793 4.621078 7.331618 3.437818 3.945595 2.170096 3.435392 1.096347 2.179150 5.458893 2.740153 5.725647 6.931055 6.661901 4.342253 0.000000 3.234843 3.227013 1.957306 1.033790 3.978948 2.130392 3.303793 2.735172 4.489309 4.096129 4.812696 3.812284 2.710635 2.054939 2.499855 2.724591 5.417673 4.832459 0.000000 8.530812 6.261187 7.568677 5.356815 9.194002 3.918316 3.455667 3.448058 2.176949 2.179004 1.095674 4.714716 4.724153 6.294947 7.725857 8.265975 2.506943 2.512002 5.890138 0.000000 5.657134 3.152885 5.129883 2.763253 7.217909 2.805492 2.176422 4.175972 3.354429 4.869021 4.550463 1.106279 5.236147 2.973804 3.929770 5.862813 3.626852 5.943911 3.405783 5.474854 0.000000 5.742667 2.324127 5.931115 3.152911 7.702038 2.992080 2.165784 4.321090 3.180600 4.887060 4.434993 1.105371 5.463627 2.887443 4.145454 6.380940 3.336730 5.966164 4.105254 5.300843 1.773542 0.000000 7.124574 4.017183 6.696032 4.031535 8.734858 3.466597 2.167602 4.641811 2.635906 4.847250 4.035895 1.103331 6.000665 4.268285 5.477878 7.409408 2.367576 5.920812 4.824577 4.714111 1.791562 1.798065 0.000000 3.869185 4.157279 3.345544 2.790422 4.043674 2.844370 4.206334 2.178444 4.858573 3.310122 4.513908 5.307841 1.106569 3.507565 4.201008 3.428704 5.935068 3.561688 2.698357 5.426368 5.410077 5.419907 6.272508 0.000000 4.542584 5.025617 2.779005 2.930616 4.045736 2.941485 4.280081 2.191861 4.888431 3.261379 4.494648 5.394494 1.107568 4.087412 4.620395 3.427661 5.964322 3.463902 2.388648 5.385259 5.273765 5.826175 6.267561 1.777524 0.000000 5.570318 5.611948 4.411921 3.962474 5.182645 3.472043 4.655714 2.169489 4.852130 2.633990 4.042599 6.022372 1.103079 4.995420 5.804393 4.768846 5.927899 2.363956 3.799387 4.724277 6.211533 6.370768 6.810145 1.789635 1.784224 0.000000 2.419125 2.562841 3.992507 3.348174 4.905651 4.641911 5.203118 5.688663 6.589341 6.974048 7.362895 4.758230 5.747986 2.157872 1.099332 3.745045 7.212895 7.826482 3.554085 8.436225 4.286918 4.274518 5.745347 5.143220 5.696543 6.796620 0.000000 2.451121 3.276149 2.534457 2.642887 4.045549 4.056324 4.812921 4.999972 6.203187 6.345228 6.860510 4.574306 4.943756 2.208366 1.102542 2.745851 6.927638 7.152404 2.378832 7.952642 3.851184 4.518488 5.567776 4.590198 4.585780 6.020007 1.812826 0.000000 2.771191 6.263767 3.243062 5.402055 1.018956 6.493005 7.821251 6.447083 8.908823 7.755102 8.889925 8.298682 5.284786 5.339298 4.475667 2.099963 9.914872 8.003533 4.747981 9.882059 7.886017 8.211242 9.383922 4.573568 4.869149 5.812338 5.100976 4.563101 0.000000 3.673364 6.690384 2.568627 5.218126 1.019931 6.162688 7.527296 5.946068 8.517076 7.183914 8.379135 8.141709 4.701526 5.581096 4.905452 2.063218 9.550467 7.346768 4.344023 9.329885 7.663163 8.290308 9.167339 4.336219 3.990360 5.151551 5.764285 4.689316 1.761251 0.000000 0.8254470 0.2934856 0.2360638 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7486 LenP2D= 24363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.92D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 30 MxSgA2= 30. 1 Closed 1 0 1 -1084.25178513021 -1084.02117168750 0.230613442711 -1084.51692528082 -0.495753593319 -1084.56927767361 -0.052352392795 -1084.64596075966 -0.076683086052 -1084.65592884377 -0.009968084108 -1084.65664053676 -0.000711692986 -1084.65671447069 -0.000073933932 -1084.65672913635 -0.000014665658 -1084.65695544233 -0.000226305988 -1084.65695475368 0.000000688658 -1084.65695597080 -0.000001217124 -1084.65695611463 -0.000000143827 -1084.65695618695 -0.000000072323 -1084.65695619169 -0.000000004740 -1084.65695619185 -0.000000000161 -1084.65695619192 -0.000000000065 -1084.65695619192 -0.000000000001 -1084.65695619 18 1.081167428298e+03 -4.989938801568e+03 1.603432646378e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51396259e+00 -1.10266577e+00 6.70807746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027741007 -0.010200880 -0.034623849 -0.033144264 0.017778845 -0.059565713 -0.035152245 0.012873300 0.064679936 -0.005726760 -0.007845691 0.003557375 0.002522435 -0.003498481 0.000154735 0.003777463 0.002513211 0.000180422 -0.000556016 0.003335106 -0.001295639 0.001098221 -0.000569429 0.002301750 -0.003284743 0.002862551 -0.001455429 -0.002474617 -0.003824329 0.000922031 -0.011517122 -0.005551023 0.000261499 0.004009401 0.012348554 -0.007523586 0.009493703 -0.005691965 0.002604926 0.022048383 -0.007754671 0.060086399 -0.006245372 0.029076658 0.013147419 0.031123610 -0.019180699 -0.038822340 -0.003176538 0.003956751 -0.000225388 0.000233702 -0.005584399 0.000648542 0.004668283 0.003878618 -0.007148032 -0.004570994 -0.001623948 0.000345108 0.004542010 0.001757792 0.003042563 -0.000020923 0.000272513 0.002520530 -0.005877576 -0.000014447 0.001968061 0.004226083 0.000295832 -0.003136639 0.002595116 -0.000572014 0.000652822 -0.003676122 -0.002828693 0.000403070 -0.002926747 -0.009440374 0.000804106 -0.000522409 -0.006656779 -0.002176304 0.003977738 0.002369570 -0.010013916 -0.003184707 -0.002481480 0.007705540 0.064679936 0.015653717 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.67507835269 -1084.67513572512 -0.000057372436 -1084.67513234308 0.000003382041 -1084.67513634386 -0.000004000775 -1084.67513640917 -0.000000065309 -1084.67513644272 -0.000000033558 -1084.67513644420 -0.000000001473 -1084.67513644428 -0.000000000081 -1084.67513644427 0.000000000007 -1084.67513644430 -0.000000000030 -1084.67513644 10 1.080251000561e+03 -4.944740966190e+03 1.581394391381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116269 -18.782185 -18.732499 -14.060195 -14.023746 -10.054288 -10.002940 -9.947238 -9.935525 -9.910468 -9.908303 -9.895913 -9.894228 -9.892416 -9.889135 -9.873718 -7.717356 -5.740456 -5.735531 -5.726974 -0.991861 -0.944213 -0.869586 -0.848741 -0.768044 -0.742092 -0.703085 -0.679782 -0.648197 -0.619207 -0.604305 -0.574017 -0.550988 -0.525654 -0.521793 -0.499876 -0.475249 -0.445599 -0.437954 -0.417804 -0.414108 -0.400417 -0.397030 -0.381856 -0.371159 -0.366613 -0.357615 -0.355098 -0.351023 -0.349204 -0.339719 -0.321202 -0.315537 -0.296611 -0.295577 -0.290392 -0.269917 -0.252785 -0.240127 -0.237823 -0.204790 -0.199976 -0.194637 -0.059752 -0.052473 -0.027068 -0.022712 -0.012899 0.016709 0.046523 0.083812 0.091591 0.101609 0.106102 0.114553 0.124219 0.130425 0.141583 0.146403 0.149194 0.155619 0.161730 0.167392 0.173755 0.178230 0.186879 0.194492 0.209417 0.216581 0.225166 0.232769 0.240272 0.244073 0.251775 0.258606 0.275789 0.283184 0.295752 0.299517 0.316115 0.320509 0.332705 0.339256 0.350684 0.356693 0.369608 0.376665 0.378048 0.388991 0.393717 0.399717 0.401918 0.408315 0.410895 0.420094 0.432442 0.436377 0.440751 0.453028 0.459567 0.465278 0.475661 0.489993 0.502468 0.512050 0.530274 0.543198 0.552489 0.571975 0.582433 0.596795 0.606576 0.635322 0.646715 0.658975 0.678806 0.692577 0.695538 0.725340 0.735527 0.756407 0.765586 0.787005 0.795473 0.819742 0.862947 0.888885 0.894242 0.909026 0.917381 0.938007 0.959380 0.971827 0.979054 0.985838 1.021973 1.027552 1.050660 1.090562 1.103861 1.119857 1.149240 1.165249 1.170835 1.175051 1.200638 1.230746 1.244662 1.268579 1.296772 1.332815 1.346958 1.446410 1.500790 1.652892 1.698041 5.105186 5.114925 5.194556 7.378833 22.313289 22.337890 22.430468 22.563438 22.587525 22.605189 22.636331 22.658625 22.696908 22.704730 22.804683 31.409341 31.526727 41.506872 41.563086 191.620460 121.096092 29.117428 29.117417 22.046026 22.044602 15.959638 15.958137 15.955306 15.955393 15.955330 15.955446 15.955705 15.954970 15.954944 15.955806 15.955434 18.392551 17.452857 17.460635 17.472578 2.534785 2.468903 2.129691 2.076393 1.567383 1.902052 1.494934 1.687950 1.718222 1.512100 1.510694 1.841455 1.581340 1.489236 1.482737 1.585721 1.338419 1.561068 1.631362 1.330202 1.446904 1.564218 1.807115 1.379043 1.053033 1.439488 1.542140 1.118846 1.262563 1.158663 2.075053 1.319554 1.623366 1.316892 1.284472 1.429349 2.007728 2.312786 1.729001 2.018715 1.203690 2.246931 1.625008 2.091151 2.206046 1.600417 1.437438 2.313701 1.909371 1.612855 1.515202 1.359532 1.624809 1.287407 1.213998 1.326010 1.429842 1.103269 1.316090 1.224184 1.461530 1.301518 1.102489 1.194965 1.135793 1.038218 1.250875 1.555002 1.676615 1.817088 1.405524 1.134801 1.366382 1.169753 1.355012 1.495930 1.572154 1.520904 1.768568 1.460960 1.514648 1.623822 1.609770 1.971546 1.805448 1.820325 1.827809 2.472728 2.278807 1.988307 1.902020 1.934792 1.688096 2.257720 1.879282 2.283051 1.953294 2.270621 2.355133 2.217862 2.267547 2.307474 2.020872 2.546416 2.497064 2.080671 2.248196 2.431351 2.109251 2.167872 2.279957 2.374992 3.252226 2.073183 2.572618 2.169538 2.515828 2.521212 2.257821 2.604570 2.696663 2.630933 2.643540 2.434756 2.542866 2.619646 3.167719 2.863411 2.880790 3.037952 3.041136 2.931497 3.097162 2.930099 3.116390 2.777599 2.868082 2.849645 2.726185 2.693607 2.823856 2.605227 2.822605 2.694668 2.970947 2.793387 2.873918 2.838312 2.669060 3.051770 2.965845 2.945995 2.939632 3.764738 5.068684 5.125633 13.848632 13.874064 13.881658 29.727146 57.410101 57.398344 57.406847 57.410303 57.385602 57.410734 57.401193 57.392333 57.396877 57.390179 57.383585 80.073232 80.072555 105.846249 105.845227 495.192544 1.080251000561D+03 PT3387.800S Sat Dec 2 02:42:53 2017 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 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.238848 -0.206789 -0.216204 -0.471438 -0.588845 0.152068 0.392908 0.377149 -0.445166 -0.452976 -0.225151 -0.853919 -0.842493 0.242156 -0.866614 -0.015486 0.238323 0.237382 0.343335 0.226012 0.220804 0.290738 0.222882 0.239281 0.244289 0.229889 0.306135 0.300248 0.339343 0.343289 0.00000 -10.05429 -10.00294 -9.94724 -9.93552 -9.91047 -9.90830 -9.89591 -9.89423 -9.89242 -9.88913 -9.87372 -7.71736 -5.74046 -5.73553 -5.72697 -0.99186 -0.94421 -0.86959 -0.84874 -0.76804 -0.74209 -0.70309 -0.67978 -0.64820 -0.61921 -0.60430 -0.57402 -0.55099 -0.52565 -0.52179 -0.49988 -0.47525 -0.44560 -0.43795 -0.41780 -0.41411 -0.40042 -0.39703 -0.38186 -0.37116 -0.36661 -0.35761 -0.35510 -0.35102 -0.34920 -0.33972 -0.32120 -0.31554 -0.29661 -0.29558 -0.29039 -0.26992 -0.25279 -0.24013 -0.23782 -0.20479 -0.19998 -0.19464 -0.05975 -0.05247 -0.02707 -0.02271 -0.01290 0.01671 0.04652 0.08381 0.09159 0.10161 0.10610 0.11455 0.12422 0.13042 0.14158 0.14640 0.14919 0.15562 0.16173 0.16739 0.17375 0.17823 0.18688 0.19449 0.20942 0.21658 0.22517 0.23277 0.24027 0.24407 0.25178 0.25861 0.27579 0.28318 0.29575 0.29952 0.31612 0.32051 0.33271 0.33926 0.35068 0.35669 0.36961 0.37666 0.37805 0.38899 0.39372 0.39972 0.40192 0.40831 0.41089 0.42009 0.43244 0.43638 0.44075 0.45303 0.45957 0.46528 0.47566 0.48999 0.50247 0.51205 0.53027 0.54320 0.55249 0.57197 0.58243 0.59680 0.60658 0.63532 0.64671 0.65898 0.67881 0.69258 0.69554 0.72534 0.73553 0.75641 0.76559 0.78700 0.79547 0.81974 0.86295 0.88889 0.89424 0.90903 0.91738 0.93801 0.95938 0.97183 0.97905 0.98584 1.02197 1.02755 1.05066 1.09056 1.10386 1.11986 1.14924 1.16525 1.17084 1.17505 1.20064 1.23075 1.24466 1.26858 1.29677 1.33282 1.34696 1.44641 1.50079 1.65289 1.69804 5.10519 5.11493 5.19456 7.37883 22.31329 22.33789 22.43047 22.56344 22.58753 22.60519 22.63633 22.65863 22.69691 22.70473 22.80468 31.40934 31.52673 41.50687 41.56309 191.62046 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 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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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|30 H 1S|2S 0.74108 1.22729 0.97836 1.00764 1.08762 0.84485 1.80401 1.79495 1.79553 0.21028 0.21145 0.21135 0.76709 0.65422 0.66133 0.78724 0.50415 0.53205 1.13252 0.85918 0.97368 0.86210 1.24448 1.07346 1.05792 0.38130 0.37523 0.28571 1.13250 0.85923 0.96863 0.86440 1.10091 1.18671 1.09779 0.34176 0.41940 0.28770 1.15915 0.83109 0.82085 0.76301 0.98320 1.09782 1.03573 0.16966 0.36258 0.24196 1.15910 0.83133 0.82560 0.71267 1.07019 1.04333 1.03277 0.33139 0.29518 0.27451 1.17435 0.81388 0.75370 0.40327 0.81020 0.92544 0.84100 -0.04071 -0.05242 0.20568 1.17442 0.81390 0.75980 0.38395 0.91365 0.90256 0.75509 -0.14886 -0.12290 0.20487 1.17440 0.81394 0.75675 0.38404 0.91405 0.89332 0.77140 -0.08444 -0.18062 0.20740 1.17439 0.81407 0.75225 0.54706 0.91818 0.92292 0.77254 0.11923 0.13928 0.25623 1.17439 0.81407 0.75142 0.54925 0.90909 0.93086 0.77588 0.06211 0.20064 0.25968 1.17441 0.81414 0.75523 0.51871 0.93350 0.91469 0.75862 0.12697 -0.00539 0.24247 1.17418 0.81428 0.72142 0.73851 0.93246 0.86162 0.94375 0.23923 0.15701 0.24469 1.17419 0.81429 0.72065 0.74072 0.90713 0.90002 0.92574 0.20322 0.21496 0.23280 1.17455 0.81415 0.78960 0.23687 0.88232 0.77904 0.81597 0.01819 0.15963 0.07384 1.17435 0.81407 0.71892 0.85895 0.84878 0.83635 0.96246 0.12677 0.19178 0.28220 1.17462 0.81432 0.79171 0.36354 0.79471 0.81767 0.85352 0.11379 0.12154 0.13222 0.51657 0.25242 0.51688 0.25262 0.47472 0.16783 0.51636 0.26016 0.50833 0.27403 0.50147 0.21133 0.51262 0.27022 0.50695 0.25418 0.50779 0.25133 0.51196 0.26112 0.50378 0.19745 0.50319 0.19682 0.48658 0.16951 0.48424 0.16800 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 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.179500 -0.245592 -0.259030 -0.465047 -0.576078 0.165612 0.363515 0.349758 -0.416147 -0.427382 -0.233345 -0.827159 -0.833721 0.255840 -0.814633 0.022365 0.231010 0.230502 0.357443 0.223483 0.217640 0.287200 0.217155 0.238875 0.240881 0.226921 0.298778 0.299988 0.343911 0.347759 0.00000 1.69629371e+00 -1.23299776e+00 8.59666573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3115 -3.1340 2.1851 5.7607 -77.1006 -89.7033 -113.8519 -10.7296 -1.6846 2.0527 16.4513 3.8486 -20.2999 -10.7296 -1.6846 2.0527 24.9081 -27.6258 28.8163 17.2380 -61.6066 9.5196 -6.1431 -12.8029 20.9810 -5.6353 -3595.0101 -1283.9374 -576.0953 -204.0577 193.1282 75.1326 154.1839 227.3555 192.3212 -698.2542 -835.4968 -323.5972 25.4042 77.0797 31.1004 0 -1084.6751364 4.687E-9 4.959E-5 12.2311611,2.8613474,-15.0925085,-7.9772125,-1.2524668,1.5261171 C01 [X(C11H14N2O2S1)] 1.6962937 -1.2329978 0.8596666 @ -0.000045668 0.000089086 -0.000059039 0.000016565 0.000073576 0.000042284 -0.000082827 0.000087648 0.000000142 0.000056223 0.000052467 -0.000012461 -0.000017477 0.000060712 0.000000357 -0.000006181 -0.000013875 -0.000015788 -0.000070255 0.000009603 -0.000016833 0.000004630 0.000016488 0.000007969 0.000026653 0.000034659 0.000002023 -0.000063274 -0.000009516 -0.000004666 0.000043782 -0.000038305 -0.000002350 0.000038323 0.000051174 0.000009100 0.000035535 -0.000058554 0.000022895 0.000088466 -0.000210079 -0.000062455 -0.000048989 0.000080315 0.000045455 0.000137043 -0.000233204 0.000053682 0.000000693 -0.000019052 0.000002630 -0.000002666 0.000011078 -0.000010547 -0.000005693 -0.000001258 0.000019805 -0.000005685 0.000000164 -0.000005122 -0.000033965 -0.000005016 0.000017067 -0.000016732 -0.000023981 0.000013748 0.000003814 0.000003560 -0.000010039 -0.000012161 0.000004275 -0.000000029 -0.000025993 -0.000007489 -0.000023816 0.000012596 0.000021938 -0.000005513 -0.000000418 -0.000017950 -0.000003355 0.000014681 0.000018055 -0.000002046 -0.000021746 0.000008605 0.000004107 -0.000019275 0.000014876 -0.000007206 224.1948999999999 AuxInfo=1/0/N:12,13,11,9,10,15,7,8,14,6,16,5,4,2,3,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s2s4;s1s14;s1s3s5;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000224675 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1948999999999 0 1 AuxInfo=1/0/N:12,13,11,9,10,15,7,8,14,6,16,5,4,2,3,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s2s4;s1s14;s1s3s5;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18294.inp" -scrdir="/scratch/" chk=000224675-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 000224675 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 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| 0.000217 0.000067 0.079910 0.026593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.451468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.4204456507 196 452 196 63 63 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 30 30 30 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 0 224.1948999999999 AuxInfo=1/0/N:12,13,11,9,10,15,7,8,14,6,16,5,4,2,3,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s2s4;s1s14;s1s3s5;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678273 0.000000 2.769336 4.678843 0.000000 3.487385 2.357633 2.920975 0.000000 2.709099 5.939759 2.328359 4.746820 0.000000 4.777792 2.963275 4.021416 1.439281 5.812773 0.000000 5.867856 3.226253 5.253008 2.492203 7.154095 1.425634 0.000000 5.261879 4.083979 4.237168 2.453655 5.751822 1.428012 2.488239 0.000000 7.124248 4.450255 6.382549 3.767828 8.227322 2.437483 1.418214 2.834950 0.000000 6.646256 5.101758 5.589739 3.745182 7.065729 2.444856 2.849248 1.413901 2.440478 0.000000 7.464354 5.255365 6.533050 4.261179 8.199503 2.822650 2.466405 2.457018 1.409830 1.412079 0.000000 6.030298 3.012183 5.695801 2.970057 7.672639 2.573100 1.514286 3.885904 2.538597 4.362644 3.844710 0.000000 4.682136 4.643896 3.525473 2.875666 4.602986 2.562954 3.879593 1.518834 4.353700 2.546406 3.848449 5.135016 0.000000 2.884661 1.266769 3.438380 1.387203 4.890895 2.516018 3.191513 3.603082 4.538897 4.835644 5.218283 3.173032 3.937043 0.000000 1.900693 2.444115 2.958807 2.448546 4.117748 3.837320 4.609263 4.781128 5.989586 6.121773 6.635338 4.424296 4.743959 1.536369 0.000000 1.865176 4.713974 1.264023 3.472916 1.372925 4.658205 5.933388 4.838155 7.092158 6.222236 7.223838 6.347186 3.955720 3.594466 2.846602 0.000000 8.000436 5.035621 7.337148 4.654802 9.239920 3.429300 2.168949 3.931274 1.096352 3.434570 2.175329 2.721255 5.450045 5.279552 6.725210 8.062360 0.000000 7.227528 6.030102 6.079793 4.621078 7.331618 3.437818 3.945595 2.170096 3.435391 1.096347 2.179150 5.458893 2.740153 5.725647 6.931054 6.661900 4.342253 0.000000 3.234843 3.227013 1.957306 1.033790 3.978948 2.130392 3.303793 2.735173 4.489309 4.096129 4.812696 3.812284 2.710636 2.054938 2.499854 2.724590 5.417674 4.832460 0.000000 8.530813 6.261187 7.568677 5.356815 9.194002 3.918316 3.455667 3.448058 2.176949 2.179004 1.095674 4.714717 4.724153 6.294947 7.725857 8.265975 2.506943 2.512002 5.890139 0.000000 5.657134 3.152885 5.129883 2.763253 7.217908 2.805492 2.176422 4.175972 3.354429 4.869021 4.550463 1.106279 5.236147 2.973804 3.929770 5.862813 3.626853 5.943911 3.405783 5.474854 0.000000 5.742667 2.324127 5.931115 3.152911 7.702037 2.992080 2.165784 4.321090 3.180600 4.887060 4.434993 1.105371 5.463627 2.887443 4.145454 6.380939 3.336730 5.966164 4.105254 5.300843 1.773542 0.000000 7.124574 4.017183 6.696032 4.031535 8.734857 3.466597 2.167602 4.641810 2.635906 4.847249 4.035894 1.103332 6.000665 4.268285 5.477878 7.409408 2.367576 5.920812 4.824577 4.714110 1.791562 1.798065 0.000000 3.869185 4.157279 3.345544 2.790422 4.043674 2.844370 4.206334 2.178445 4.858573 3.310122 4.513908 5.307841 1.106569 3.507564 4.201007 3.428704 5.935068 3.561689 2.698357 5.426369 5.410077 5.419906 6.272508 0.000000 4.542584 5.025617 2.779004 2.930615 4.045735 2.941485 4.280081 2.191861 4.888431 3.261379 4.494648 5.394494 1.107568 4.087411 4.620394 3.427660 5.964323 3.463902 2.388648 5.385259 5.273765 5.826175 6.267561 1.777523 0.000000 5.570318 5.611949 4.411922 3.962474 5.182645 3.472043 4.655714 2.169489 4.852130 2.633990 4.042599 6.022372 1.103079 4.995420 5.804393 4.768846 5.927900 2.363956 3.799388 4.724278 6.211533 6.370768 6.810145 1.789636 1.784224 0.000000 2.419125 2.562841 3.992507 3.348174 4.905650 4.641910 5.203118 5.688663 6.589341 6.974048 7.362894 4.758229 5.747986 2.157871 1.099333 3.745045 7.212896 7.826481 3.554084 8.436225 4.286918 4.274517 5.745347 5.143219 5.696543 6.796620 0.000000 2.451121 3.276149 2.534458 2.642888 4.045548 4.056324 4.812922 4.999973 6.203187 6.345228 6.860511 4.574306 4.943756 2.208366 1.102542 2.745851 6.927638 7.152404 2.378832 7.952642 3.851184 4.518488 5.567777 4.590198 4.585780 6.020008 1.812826 0.000000 2.771190 6.263767 3.243063 5.402054 1.018956 6.493004 7.821251 6.447083 8.908822 7.755101 8.889925 8.298682 5.284786 5.339297 4.475666 2.099964 9.914873 8.003533 4.747981 9.882059 7.886016 8.211241 9.383922 4.573567 4.869149 5.812338 5.100976 4.563101 0.000000 3.673364 6.690384 2.568626 5.218125 1.019931 6.162688 7.527295 5.946068 8.517075 7.183914 8.379134 8.141709 4.701526 5.581095 4.905451 2.063217 9.550467 7.346768 4.344023 9.329885 7.663162 8.290307 9.167339 4.336218 3.990359 5.151550 5.764285 4.689315 1.761252 0.000000 C11H14N2O2S 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 0 224.1948999999999 AuxInfo=1/0/N:12,13,11,9,10,15,7,8,14,6,16,5,4,2,3,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:30SO1O1NNC3C3C3C3C3C3CCC3CC3HHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s7;s8;s2s4;s1s14;s1s3s5;s9;s10;s4;s11;s12;s12;s12;s13;s13;s13;s15;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8254470 0.2934856 0.2360638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7486 LenP2D= 24363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.92D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 193 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1084.27258233601 -1083.51376483411 0.758817501900 -1084.22370458641 -0.709939752296 -1084.53769194639 -0.313987359981 -1084.63346174935 -0.095769802961 -1084.66614628475 -0.032684535402 -1084.67381579773 -0.007669512983 -1084.67491280871 -0.001097010974 -1084.67505508758 -0.000142278875 -1084.67506771415 -0.000012626571 -1084.67513264109 -0.000064926935 -1084.67513180955 0.000000831539 -1084.67513309198 -0.000001282432 -1084.67513317056 -0.000000078575 -1084.67513325695 -0.000000086392 -1084.67513326195 -0.000000004999 -1084.67513326216 -0.000000000216 -1084.67513326218 -0.000000000015 -1084.67513326216 0.000000000013 -1084.67513326 19 1.080250998320e+03 -4.944740986194e+03 1.581394408961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201994. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.01D-15 1.08D-09 XBig12= 3.31D+02 6.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.01D-15 1.08D-09 XBig12= 9.29D+01 1.81D+00. 90 vectors produced by pass 2 Test12= 9.01D-15 1.08D-09 XBig12= 3.17D-01 6.57D-02. 90 vectors produced by pass 3 Test12= 9.01D-15 1.08D-09 XBig12= 1.44D-04 1.01D-03. 67 vectors produced by pass 4 Test12= 9.01D-15 1.08D-09 XBig12= 2.25D-08 1.76D-05. 9 vectors produced by pass 5 Test12= 9.01D-15 1.08D-09 XBig12= 1.78D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.08D-09 XBig12= 7.76D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.350 -6.934 171.040 7.180 -0.906 97.502 336.190 -14.651 336.608 24.275 20.032 200.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1698.400S Sat Dec 2 02:50:05 2017 -88.11625 -18.78217 -18.73250 -14.06019 -14.02377 -10.05427 -10.00295 -9.94724 -9.93554 -9.91047 -9.90831 -9.89592 -9.89423 -9.89242 -9.88914 -9.87372 -7.71734 -5.74044 -5.73552 -5.72696 -0.99185 -0.94422 -0.86958 -0.84875 -0.76805 -0.74209 -0.70309 -0.67978 -0.64820 -0.61921 -0.60431 -0.57402 -0.55099 -0.52565 -0.52180 -0.49988 -0.47526 -0.44559 -0.43795 -0.41781 -0.41411 -0.40041 -0.39703 -0.38186 -0.37116 -0.36662 -0.35761 -0.35510 -0.35102 -0.34920 -0.33972 -0.32120 -0.31554 -0.29661 -0.29558 -0.29040 -0.26991 -0.25277 -0.24013 -0.23781 -0.20479 -0.19997 -0.19464 -0.05976 -0.05246 -0.02707 -0.02272 -0.01289 0.01670 0.04653 0.08381 0.09159 0.10160 0.10609 0.11456 0.12422 0.13042 0.14159 0.14640 0.14919 0.15561 0.16173 0.16738 0.17375 0.17823 0.18688 0.19449 0.20941 0.21659 0.22518 0.23274 0.24026 0.24408 0.25175 0.25857 0.27578 0.28315 0.29574 0.29951 0.31611 0.32051 0.33274 0.33923 0.35069 0.35666 0.36960 0.37667 0.37806 0.38900 0.39369 0.39970 0.40186 0.40831 0.41089 0.42004 0.43242 0.43637 0.44071 0.45301 0.45956 0.46528 0.47568 0.48999 0.50250 0.51202 0.53026 0.54317 0.55247 0.57199 0.58244 0.59677 0.60661 0.63532 0.64675 0.65898 0.67879 0.69256 0.69553 0.72531 0.73551 0.75641 0.76559 0.78702 0.79549 0.81967 0.86294 0.88888 0.89424 0.90904 0.91737 0.93801 0.95939 0.97183 0.97905 0.98581 1.02196 1.02754 1.05066 1.09054 1.10385 1.11984 1.14923 1.16525 1.17083 1.17500 1.20062 1.23076 1.24465 1.26856 1.29679 1.33283 1.34696 1.44640 1.50070 1.65294 1.69807 5.10520 5.11493 5.19459 7.37885 22.31328 22.33791 22.43046 22.56343 22.58752 22.60519 22.63633 22.65862 22.69690 22.70472 22.80468 31.40934 31.52671 41.50689 41.56309 191.62048 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 30 S O O N N C C C C C C C C C C C H H H H H H H H H H H H H H 0.179450 -0.245558 -0.259186 -0.465046 -0.576188 0.165425 0.363585 0.349938 -0.416290 -0.427484 -0.233287 -0.827051 -0.833754 0.255749 -0.814704 0.022758 0.231071 0.230534 0.357514 0.223469 0.217601 0.287162 0.217136 0.238901 0.240871 0.226912 0.298801 0.299994 0.343912 0.347763 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 N N C C C C C C C C C C C 0.179450 -0.245558 -0.259186 -0.107532 0.115487 0.165425 0.363585 0.349938 -0.185219 -0.196951 -0.009817 -0.105152 -0.127069 0.255749 -0.215909 0.022758 0.00000 -1.72302805e+00 1.36490536e+00 5.52877123e-01 2.01350422e+02 -6.93399265e+00 1.71039618e+02 7.17950435e+00 -9.05557130e-01 9.75018142e+01 -8.7527 -3.9299 -0.0024 -0.0017 -0.0013 5.7014 32.5497 41.5467 62.6426 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 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|A|A|A 32.5122 41.5417 62.6166 75.5551 106.0331 110.2214 153.8525 175.7286 178.0643 179.2350 203.3141 230.8455 278.6860 304.9658 331.1976 344.0116 389.6996 442.3592 470.9124 472.1877 484.6107 513.7964 518.4272 540.0568 545.6854 566.9958 612.7925 628.5988 641.8734 702.5710 742.3901 748.8527 776.9912 793.6897 828.7608 897.2935 897.9618 912.9203 947.1195 973.9280 989.4298 1040.5441 1049.4655 1053.5412 1060.3143 1096.2055 1140.1592 1176.6314 1214.1399 1243.5614 1257.2085 1261.7897 1274.5719 1284.1546 1370.1380 1396.9372 1404.0618 1412.3797 1440.4575 1452.6964 1456.4635 1470.5925 1483.8149 1486.7060 1515.9665 1593.2818 1603.2075 1606.3639 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