Gaussian 09 GINC-KIMIK2073 CBGUSER 000128894 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 250.20899999999983 0 1 AuxInfo=1/0/N:18,16,14,8,9,10,11,17,15,6,7,12,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s7s8;s7s9;s1;s2s3s12;s12;s4s5;s14;s1s16;s15;s8;s9;s10;s11;s5;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8593.inp" -scrdir="/scratch/" chk=000128894.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128894 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 16 16 17 18 18 18 12 17 7 13 13 15 6 15 23 8 9 10 11 10 19 11 20 21 22 13 14 16 24 18 17 25 26 27 28 29 1.6945 1.7123 1.361 1.4108 1.2272 1.2268 1.3951 1.4012 1.018 1.3948 1.3949 1.3948 1.3948 1.3949 1.0811 1.395 1.0871 1.0868 1.0867 1.4642 1.3546 1.4248 1.0825 1.5082 1.3774 1.0823 1.0809 1.0936 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 6 6 15 5 5 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 13 2 2 3 12 12 16 4 4 5 14 14 17 1 1 16 15 15 15 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 13 15 23 23 8 9 9 10 11 11 10 19 19 11 20 20 8 21 21 9 22 22 13 14 14 3 12 12 16 24 24 5 18 18 17 25 25 16 26 26 27 28 29 28 29 29 90.7078 115.1452 128.1302 115.2442 116.6256 120.0386 119.9643 119.9972 119.9707 120.0262 120.0031 120.0055 124.248 115.7465 119.9977 120.8016 119.2008 119.9965 120.3017 119.7018 120.0001 120.3657 119.6341 118.0123 114.3619 127.6258 123.1443 111.9199 124.9358 110.8287 125.3135 123.8578 127.4425 120.7913 111.766 112.0603 124.5833 123.3565 112.0413 120.3399 127.6188 109.735 109.8192 109.8473 108.9836 109.5347 108.9008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 13 13 7 7 15 15 23 23 6 6 23 23 5 5 9 9 5 5 8 8 2 2 11 11 2 2 10 10 6 6 19 19 6 6 20 20 1 1 14 14 1 1 13 13 12 12 24 24 4 4 4 5 5 5 14 14 25 25 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 12 12 17 17 7 7 13 13 6 6 6 6 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 17 13 14 16 26 10 11 3 12 8 9 8 9 4 18 4 18 10 19 10 19 11 20 11 20 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 2 3 2 3 16 24 16 24 17 25 17 25 27 28 29 27 28 29 1 26 1 26 179.9807 -0.0035 0.0006 -179.9949 -89.9981 90.0445 0.0424 -179.9978 0.0011 -179.9788 -179.9855 0.0347 0.1943 -179.999 -179.8193 -0.0126 -179.9717 0.0441 0.0081 -179.9761 179.9711 -0.0276 -0.0088 179.9925 -179.9696 -0.009 -0.0122 179.9485 179.9689 0.008 0.0115 -179.9494 0.0024 -179.9585 179.9879 0.027 -0.001 179.9601 179.9977 -0.0412 -179.9383 0.0207 0.0435 -179.9975 0.0053 179.999 -179.977 0.0167 -0.0048 179.9952 -179.9986 0.0015 118.0323 -1.7462 -121.4924 -61.789 178.4325 58.6863 0.0023 179.9973 -179.9978 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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= 9045 NPrTT= 46163 LenC2= 7440 LenP2D= 24026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.68D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00285 0.01086 0.01216 0.01590 0.01648 0.01727 0.01875 0.01997 0.02046 0.02123 0.02128 0.02139 0.02160 0.02161 0.02170 0.02208 0.02225 0.02291 0.02319 0.02419 0.03170 0.04454 0.06005 0.06726 0.07477 0.13547 0.15043 0.15565 0.15811 0.15966 0.16002 0.16024 0.16054 0.16155 0.16180 0.16727 0.19400 0.21526 0.22331 0.22805 0.23123 0.23655 0.23847 0.24228 0.24732 0.24997 0.25195 0.26234 0.29092 0.31668 0.33292 0.34047 0.34482 0.34499 0.35144 0.35187 0.35257 0.35546 0.35706 0.35765 0.35936 0.36808 0.38579 0.39577 0.40756 0.42218 0.42840 0.44020 0.44670 0.44774 0.46119 0.46365 0.47089 0.47422 0.47891 0.51699 0.57142 0.72488 0.88617 0.90968 RFO step: Lambda=-2.53826305D-08. 1 2 3 0.00118581 0.00000129 0.00000000 0.00000109 0.00000022 0.00000022 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 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 3.41513 3.37434 2.69694 2.66816 2.37230 2.39341 2.69250 2.64063 1.93180 2.68722 2.68250 2.66895 2.67481 2.65792 2.06137 2.66200 2.07440 2.06753 2.05934 2.76884 2.63536 2.71240 2.06231 2.88688 2.62845 2.06398 2.05783 2.08569 2.08541 2.08636 1.56504 2.17859 2.24551 2.01040 2.02728 2.14878 2.05254 2.08186 1.97900 2.19813 2.10606 2.08321 2.08465 2.11532 2.12182 2.09204 2.06933 2.10697 2.07478 2.10144 2.06646 2.10758 2.10915 2.07018 1.94480 2.26821 2.18455 1.90906 2.18958 1.97904 2.12903 2.17511 2.15797 2.12492 2.00030 1.97283 2.16058 2.14977 1.96306 2.07586 2.24427 1.90076 1.90026 1.99220 1.86988 1.89829 1.89868 -3.14142 0.00005 -0.00001 -3.14156 -3.13635 0.00564 -0.00183 3.13987 0.00228 -3.13990 -3.14056 0.00045 -0.00046 3.14020 -3.14079 -0.00013 3.14112 -0.00056 0.00012 -3.14156 -3.14119 0.00003 -0.00016 3.14106 -3.14130 0.00065 -0.00009 -3.14132 3.14122 -0.00096 0.00005 3.14106 0.00000 3.14122 -3.14150 -0.00028 0.00007 -3.14094 -3.14116 0.00102 -3.14028 0.00142 0.00146 -3.14002 -0.00009 3.14143 3.14136 -0.00031 0.00009 3.14141 -3.14143 -0.00010 1.02777 -1.00560 -3.13058 -2.11290 2.13691 0.01194 -0.00004 3.14151 -3.14137 0.00018 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00011 -0.00004 0.00002 -0.00006 -0.00002 0.00009 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00011 0.00001 -0.00001 0.00000 0.00005 -0.00006 0.00001 0.00007 -0.00012 0.00005 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00009 -0.00007 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00003 0.00005 -0.00016 0.00015 -0.00011 0.00005 0.00001 0.00008 -0.00009 -0.00004 -0.00154 -0.00200 -0.00001 0.00001 -0.00014 -0.00006 -0.00028 -0.00020 -0.00020 -0.00032 -0.00006 -0.00018 0.00016 0.00024 0.00008 0.00016 -0.00013 -0.00018 -0.00005 -0.00010 -0.00036 -0.00044 0.00007 -0.00001 0.00044 0.00057 -0.00005 0.00009 -0.00009 0.00000 -0.00017 -0.00009 0.00004 -0.00010 0.00009 -0.00005 -0.00014 -0.00011 -0.00023 -0.00020 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00005 -0.00002 0.00003 0.00360 0.00337 0.00338 0.00372 0.00349 0.00350 0.00007 0.00002 0.00002 -0.00003 -0.00005 -0.00001 0.00001 0.00004 0.00000 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00007 0.00000 -0.00007 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00006 0.00004 0.00001 0.00003 -0.00001 0.00006 0.00015 -0.00018 -0.00008 0.00036 0.00055 0.00026 0.00019 -0.00073 -0.00065 -0.00068 -0.00061 0.00017 0.00004 0.00012 -0.00001 0.00008 0.00009 0.00000 0.00002 -0.00015 -0.00011 -0.00008 -0.00004 0.00005 0.00018 -0.00014 -0.00001 -0.00015 -0.00015 0.00006 0.00006 0.00011 -0.00002 0.00009 -0.00004 0.00005 0.00005 0.00001 0.00001 0.00004 -0.00003 -0.00006 -0.00013 -0.00008 -0.00005 0.00002 0.00005 -0.00006 0.00002 -0.00009 -0.00001 0.00015 0.00018 0.00022 0.00028 0.00030 0.00034 0.00017 0.00006 0.00009 -0.00003 -0.00001 0.00000 0.00012 0.00000 0.00002 -0.00009 -0.00004 0.00011 0.00000 -0.00004 0.00009 -0.00008 0.00001 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00005 0.00001 0.00001 -0.00012 -0.00002 0.00003 -0.00001 0.00010 -0.00008 -0.00002 0.00008 -0.00012 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00007 -0.00005 -0.00002 0.00004 -0.00002 0.00007 0.00000 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00015 -0.00013 0.00002 -0.00004 0.00002 -0.00001 0.00008 -0.00007 0.00004 -0.00001 -0.00013 0.00015 -0.00008 0.00004 0.00007 0.00023 -0.00027 -0.00012 -0.00118 -0.00144 0.00025 0.00020 -0.00087 -0.00071 -0.00097 -0.00081 -0.00003 -0.00028 0.00007 -0.00018 0.00024 0.00033 0.00008 0.00017 -0.00028 -0.00029 -0.00013 -0.00014 -0.00031 -0.00026 -0.00007 -0.00002 0.00029 0.00042 0.00001 0.00015 0.00002 -0.00003 -0.00008 -0.00013 0.00008 -0.00005 0.00009 -0.00004 -0.00010 -0.00014 -0.00029 -0.00033 -0.00014 -0.00010 0.00004 0.00008 -0.00006 0.00007 -0.00011 0.00003 0.00375 0.00355 0.00360 0.00400 0.00380 0.00384 0.00024 0.00007 0.00011 -0.00006 3.41512 3.37434 2.69707 2.66816 2.37232 2.39332 2.69247 2.64074 1.93179 2.68718 2.68259 2.66887 2.67482 2.65797 2.06138 2.66196 2.07440 2.06753 2.05933 2.76883 2.63540 2.71238 2.06231 2.88691 2.62845 2.06399 2.05783 2.08572 2.08536 2.08637 1.56505 2.17847 2.24549 2.01042 2.02727 2.14888 2.05246 2.08185 1.97908 2.19800 2.10610 2.08322 2.08463 2.11534 2.12182 2.09199 2.06937 2.10695 2.07485 2.10138 2.06644 2.10762 2.10913 2.07025 1.94480 2.26814 2.18453 1.90907 2.18959 1.97903 2.12905 2.17510 2.15794 2.12508 2.00016 1.97285 2.16055 2.14979 1.96305 2.07593 2.24420 1.90080 1.90025 1.99207 1.87004 1.89821 1.89872 -3.14134 0.00028 -0.00027 3.14151 -3.13753 0.00420 -0.00159 3.14008 0.00141 -3.14061 -3.14153 -0.00036 -0.00049 3.13991 -3.14072 -0.00032 3.14136 -0.00023 0.00020 -3.14139 -3.14147 -0.00026 -0.00029 3.14092 3.14157 0.00039 -0.00015 -3.14134 3.14151 -0.00053 0.00007 3.14121 0.00002 3.14120 -3.14158 -0.00040 0.00015 -3.14099 -3.14106 0.00098 -3.14038 0.00128 0.00117 -3.14035 -0.00023 3.14133 3.14140 -0.00023 0.00002 3.14148 -3.14153 -0.00008 1.03152 -1.00205 -3.12698 -2.10891 2.14071 0.01578 0.00020 3.14158 -3.14126 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000010 0.005992 0.001186 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.258089e-08 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 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 14 14 15 16 16 17 18 18 18 12 17 7 13 13 15 6 15 23 8 9 10 11 10 19 11 20 21 22 13 14 16 24 18 17 25 26 27 28 29 1.8072 1.7856 1.4272 1.4119 1.2554 1.2665 1.4248 1.3974 1.0223 1.422 1.4195 1.4123 1.4155 1.4065 1.0908 1.4087 1.0977 1.0941 1.0898 1.4652 1.3946 1.4353 1.0913 1.5277 1.3909 1.0922 1.089 1.1037 1.1036 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 7 6 6 15 5 5 8 2 2 10 6 6 10 6 6 11 7 7 8 7 7 9 1 1 13 2 2 3 12 12 16 4 4 5 14 14 17 1 1 16 15 15 15 27 27 28 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 13 15 23 23 8 9 9 10 11 11 10 19 19 11 20 20 8 21 21 9 22 22 13 14 14 3 12 12 16 24 24 5 18 18 17 25 25 16 26 26 27 28 29 28 29 29 89.6703 124.824 128.6582 115.1872 116.1546 123.1162 117.6017 119.2821 113.3883 125.9435 120.6682 119.359 119.4418 121.1991 121.5712 119.8648 118.564 120.7202 118.8764 120.4034 118.3993 120.7554 120.8452 118.6125 111.4288 129.9587 125.1653 109.381 125.4538 113.3909 121.9846 124.6244 123.6424 121.749 114.6086 113.0349 123.7922 123.1729 112.4751 118.9377 128.5872 108.9055 108.8767 114.1445 107.1364 108.764 108.7865 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 13 13 7 7 15 15 23 23 6 6 23 23 5 5 9 9 5 5 8 8 2 2 11 11 2 2 10 10 6 6 19 19 6 6 20 20 1 1 14 14 1 1 13 13 12 12 24 24 4 4 4 5 5 5 14 14 25 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 12 12 17 17 7 7 13 13 6 6 6 6 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 17 17 17 13 14 16 26 10 11 3 12 8 9 8 9 4 18 4 18 10 19 10 19 11 20 11 20 8 21 8 21 9 22 9 22 7 21 7 21 7 22 7 22 2 3 2 3 16 24 16 24 17 25 17 25 27 28 29 27 28 29 1 26 1 -179.9898 0.0031 -0.0003 180.0019 -179.6996 0.3234 -0.1049 179.9013 0.1307 -179.9027 -179.941 0.0255 -0.0262 179.9199 -179.9539 -0.0077 179.973 -0.0322 0.0069 -179.9982 -179.9769 0.0018 -0.009 179.9697 180.0165 0.0373 -0.0051 -179.9843 179.9786 -0.0549 0.0031 179.9695 0.0 179.9789 -179.9948 -0.0158 0.004 -179.9625 -179.975 0.0586 -179.9249 0.0814 0.0837 -179.91 -0.005 179.9904 179.9868 -0.0177 0.0049 179.9894 -179.9904 -0.006 58.8869 -57.6168 -179.3688 -121.0604 122.436 0.6839 -0.0024 179.995 -179.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:18,16,14,8,9,10,11,17,15,6,7,12,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s7s8;s7s9;s1;s2s3s12;s12;s4s5;s14;s1s16;s15;s8;s9;s10;s11;s5;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.953850 0.000000 3.003051 2.321615 0.000000 9.697445 6.521466 6.880696 0.000000 8.888599 5.545836 5.970509 2.357616 0.000000 7.568038 4.150696 4.716560 3.010982 1.395140 0.000000 5.048543 1.360950 2.667959 5.269033 4.184886 2.789746 0.000000 7.022590 3.658171 4.296311 2.865351 2.416637 1.394810 2.415922 0.000000 7.024276 3.658675 4.297691 4.389802 2.415776 1.394860 2.415990 2.415891 0.000000 5.781292 2.386288 3.300702 4.190298 3.691052 2.416011 1.394834 1.394882 2.789738 0.000000 5.783214 2.386892 3.302369 5.349689 3.690528 2.416045 1.394763 2.789647 1.394981 2.415900 0.000000 1.694516 2.382567 2.389134 8.565647 7.700652 6.326149 3.624859 5.770145 5.771089 4.455840 4.456923 0.000000 2.710307 1.410840 1.227235 7.199448 6.276908 4.919218 2.339742 4.417445 4.418316 3.186207 3.187265 1.464186 0.000000 2.569032 2.827704 3.644945 9.222051 8.372856 6.977789 4.188313 6.395249 6.395749 5.032451 5.032952 1.354577 2.529901 0.000000 9.780201 6.505386 6.864924 1.226752 1.401195 2.514723 5.169306 2.960400 3.752692 4.354663 4.927708 8.627270 7.211044 9.303883 0.000000 2.568958 4.231764 4.666005 10.576657 9.766279 8.372592 5.587833 7.770058 7.770982 6.398104 6.399098 2.288589 3.714515 1.424849 10.687963 0.000000 1.712315 4.758030 4.494079 10.911666 10.117813 8.747729 6.042211 8.155196 8.156666 6.819106 6.820738 2.423859 3.847737 2.324163 11.025864 1.377422 0.000000 11.138013 7.887399 8.178536 2.381980 2.409413 3.768761 6.532537 4.437414 4.790801 5.824615 6.098199 10.014354 8.580558 10.706686 1.508194 12.095983 12.419355 0.000000 7.670499 4.488379 5.017765 2.186556 2.719794 2.193489 3.364964 1.081065 3.421988 2.103445 3.868565 6.480165 5.180733 7.093424 2.713376 8.431454 8.798375 4.214184 0.000000 7.720564 4.530414 5.056199 4.926969 2.662590 2.163448 3.395723 3.406435 1.087138 3.876799 2.146530 6.529484 5.224793 7.144480 4.063083 8.485196 8.852223 4.799465 4.339037 0.000000 5.612132 2.634070 3.490963 4.588939 4.565416 3.398854 2.157868 2.151532 3.876523 1.086796 3.402794 4.344773 3.278722 4.850217 5.003468 6.135183 6.556188 6.508442 2.403161 4.963594 0.000000 5.616758 2.636113 3.494550 6.384091 4.563877 3.398315 2.158362 3.876283 2.150778 3.403097 1.086652 4.347941 3.281617 4.852394 5.873910 6.138279 6.560413 6.939673 4.955130 2.462674 4.304430 0.000000 9.349583 6.050171 6.439002 3.213482 1.017998 2.047961 4.709580 3.304203 2.542294 4.462195 3.931546 8.181656 6.765372 8.854670 2.068378 10.241338 10.585651 2.465982 3.723080 2.347046 5.416296 4.625163 0.000000 3.615101 2.624773 4.105931 8.908879 8.051867 6.668186 3.926056 6.099375 6.099244 4.762046 4.761747 2.168411 2.887471 1.082526 8.980209 2.218274 3.348354 10.374356 6.802164 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22.73585 22.79543 31.49690 41.54117 41.54323 41.56650 191.72900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74103 1.22735 0.97755 1.00679 1.10180 0.82353 1.79192 1.80449 1.80175 0.21091 0.20917 0.20902 0.62863 0.78749 0.76054 0.24389 0.72910 0.51923 1.13224 0.85939 0.94035 0.89614 1.03343 1.26290 1.17913 0.18310 0.44285 0.36401 1.13250 0.85915 0.97669 0.84744 1.27764 1.03706 1.07683 0.38489 0.35220 0.25118 1.13246 0.85924 0.97263 0.84274 1.32613 1.05639 1.02324 0.42731 0.23806 0.34449 1.15911 0.83112 0.82330 0.73839 0.98279 1.01621 1.13799 0.12121 0.20314 0.42916 1.17432 0.81405 0.76807 0.26297 0.82760 0.94270 0.84069 -0.10397 -0.15503 0.11687 1.17429 0.81399 0.77130 0.27973 0.76693 0.95109 0.87227 -0.08073 -0.08565 0.12808 1.17429 0.81405 0.75056 0.54287 0.93280 0.92249 0.79916 0.04867 0.14725 0.20087 1.17428 0.81410 0.74588 0.53431 0.92352 0.90388 0.82765 0.13680 0.13429 0.24316 1.17435 0.81399 0.75276 0.54516 0.93163 0.90411 0.79943 0.07272 0.15118 0.23133 1.17434 0.81405 0.75303 0.52347 0.92825 0.91077 0.79955 0.07226 0.15830 0.20790 1.17418 0.81393 0.74520 0.64151 0.90133 0.88417 0.90657 -0.02468 0.25344 0.01790 1.17456 0.81386 0.80508 0.17879 0.89986 0.76113 0.81403 0.02828 0.13877 0.12818 1.17435 0.81404 0.75509 0.52294 0.91987 0.79793 0.91780 0.05581 0.18751 0.10994 1.17450 0.81418 0.79305 0.21833 0.90120 0.83636 0.76486 0.07379 0.07753 0.13570 1.17438 0.81419 0.75880 0.44904 0.91779 0.80871 0.90218 0.04602 0.19939 0.08183 1.17434 0.81416 0.76389 0.61140 0.92936 0.83554 0.88334 0.17282 0.26628 0.09602 1.17415 0.81425 0.72723 0.71505 0.88755 0.94432 0.92944 0.16792 0.25056 0.20423 0.50990 0.17802 0.51942 0.25320 0.51634 0.23520 0.51638 0.23709 0.50011 0.18950 0.51123 0.19811 0.51513 0.22715 0.51009 0.21108 0.51004 0.25188 0.50756 0.22392 0.51052 0.25560 0.6224 3.8872 -0.2425 3.9442 -75.4232 -110.3050 -113.8690 -16.0003 -12.7042 2.6883 24.4426 -10.4393 -14.0032 -16.0003 -12.7042 2.6883 -12.5179 28.4478 -36.0754 -24.6106 71.3773 25.7304 -20.9170 8.7189 -1.9766 -6.7976 -8191.0827 -537.3811 -501.2024 -347.8363 -312.7080 24.5101 28.7194 -131.3598 8.6385 -1879.0733 -1710.1502 -173.3121 -69.7011 -51.2798 37.7044 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 0 250.20899999999983 AuxInfo=1/0/N:18,16,14,8,9,10,11,17,15,6,7,12,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s7s8;s7s9;s1;s2s3s12;s12;s4s5;s14;s1s16;s15;s8;s9;s10;s11;s5;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.043854 0.000000 3.110368 2.368791 0.000000 10.627145 6.597687 8.155559 0.000000 9.463767 5.670410 6.633993 2.348982 0.000000 8.073687 4.245748 5.328766 2.989640 1.424812 0.000000 5.320624 1.427161 2.953510 5.333447 4.248593 2.825301 0.000000 7.719411 3.690722 5.355742 2.908359 2.503217 1.422016 2.450013 0.000000 7.215131 3.778730 4.260114 4.387465 2.432961 1.419517 2.425799 2.451890 0.000000 6.415712 2.373136 4.336327 4.265013 3.768949 2.441639 1.412346 1.406511 2.805926 0.000000 5.806902 2.532155 2.892125 5.399243 3.741929 2.468445 1.415451 2.852840 1.408669 2.457146 0.000000 1.807211 2.348068 2.420045 8.937769 7.963025 6.544928 3.725965 6.034447 5.876235 4.686035 4.492471 0.000000 2.819390 1.411930 1.255365 7.846388 6.652008 5.255752 2.516299 4.948850 4.465182 3.719650 3.064342 1.465209 0.000000 2.655634 2.841595 3.730502 9.078169 8.452116 7.031662 4.253912 6.256658 6.615099 4.850891 5.316468 1.394574 2.591581 0.000000 10.577328 6.645270 7.872061 1.266539 1.397360 2.543643 5.269168 3.076229 3.775294 4.478102 5.000173 8.985433 7.758939 9.316346 0.000000 2.649906 4.258548 4.771186 10.480644 9.886956 8.465900 5.679125 7.681053 8.015910 6.274551 6.688919 2.365247 3.794387 1.435342 10.746046 0.000000 1.785624 4.821374 4.631176 11.325764 10.479846 9.057665 6.232522 8.451586 8.407055 7.063242 7.017013 2.533244 3.959721 2.357378 11.460262 1.390915 0.000000 11.917923 8.063750 9.092113 2.444205 2.462570 3.847702 6.658887 4.580829 4.858378 5.972077 6.200451 10.384650 9.101878 10.786132 1.527671 12.219645 12.884967 0.000000 8.596664 4.554323 6.387701 2.191234 2.747438 2.176460 3.444297 1.090832 3.438533 2.181222 3.943622 6.857656 5.885212 6.909271 2.784809 8.301434 9.185708 4.301630 0.000000 7.779766 4.681509 4.703791 4.899130 2.644597 2.184467 3.416981 3.448251 1.097725 3.903638 2.160572 6.608670 5.153925 7.476840 4.039371 8.843368 9.111069 4.819888 4.347471 0.000000 6.392466 2.531800 4.808791 4.716531 4.671332 3.439086 2.164302 2.175517 3.899814 1.094089 3.438429 4.593102 3.942080 4.438258 5.173639 5.802058 6.761753 6.698599 2.525300 4.997476 0.000000 5.302814 2.818964 2.212018 6.431071 4.610983 3.456666 2.183723 3.942593 2.178547 3.446873 1.089754 4.273779 2.812415 5.328108 5.936518 6.600905 6.711051 7.030309 5.033375 2.492437 4.338306 0.000000 9.753107 6.164471 6.784995 3.223266 1.022262 2.077219 4.742753 3.380887 2.539471 4.518842 3.946387 8.370271 6.986575 8.996295 2.063240 10.421528 10.903270 2.528435 3.750520 2.301653 5.499620 4.632853 0.000000 3.705870 2.608790 4.166309 8.301619 7.911079 6.516592 3.886853 5.578141 6.311676 4.184288 5.134342 2.179025 2.920333 1.091328 8.654044 2.243050 3.391502 10.155523 6.112333 7.267439 3.592644 5.369013 8.550946 0.000000 3.702726 5.046288 5.814803 10.943086 10.554223 9.148349 6.431694 8.241033 8.824696 6.845678 7.546343 3.395210 4.774425 2.235392 11.316947 1.092211 2.188619 12.817616 8.751854 9.706851 6.226569 7.551911 11.156528 2.662914 0.000000 2.501194 5.903892 5.550718 12.414290 11.554206 10.133681 7.309727 9.540415 9.450535 8.152117 8.052543 3.594212 4.988294 3.412334 12.545931 2.238270 1.088956 13.965874 10.271890 10.121314 7.837902 7.688844 11.959095 4.406193 2.668468 0.000000 12.514604 8.636616 9.732508 2.756692 3.187478 4.501004 7.254343 5.113106 5.547946 6.499602 6.859083 10.959148 9.705641 11.311817 2.155119 12.737640 13.438687 1.103698 4.726763 5.536202 7.158820 7.703314 3.298426 10.647861 13.302530 14.520411 0.000000 12.526673 8.643668 9.746430 2.748468 3.195544 4.508794 7.261960 5.115529 5.560093 6.503098 6.870446 10.968185 9.716148 11.317186 2.154639 12.743246 13.447473 1.103551 4.724107 5.551406 7.159690 7.716805 3.311372 10.650348 13.305998 14.529758 1.775874 0.000000 11.917218 8.223693 8.969460 3.368204 2.574657 3.990107 6.797138 4.998987 4.715937 6.325701 6.116682 10.485916 9.131461 11.021709 2.220925 12.455750 13.013491 1.104054 4.941630 4.430268 7.171178 6.816976 2.185931 10.483795 13.128777 14.080066 1.794721 1.794855 0.000000 1.6077567 0.1195940 0.1113921 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= 197 197 197 197 197 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 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= 9045 NPrTT= 46163 LenC2= 7335 LenP2D= 23535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.19D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1178.91817722124 -1179.06835987790 -0.150182656662 -1179.19532290785 -0.126963029950 -1178.26396801624 0.931354891607 -1179.29463977724 -1.030671761002 -1179.37188911981 -0.077249342565 -1179.38077456722 -0.008885447412 -1179.38191362009 -0.001139052873 -1179.38198431616 -0.000070696069 -1179.38200100533 -0.000016689165 -1179.38199737816 0.000003627168 -1179.38199671283 0.000000665328 -1179.38199762958 -0.000000916746 -1179.38199766599 -0.000000036412 -1179.38199769962 -0.000000033634 -1179.38199770169 -0.000000002065 -1179.38199770175 -0.000000000057 -1179.38199770183 -0.000000000079 -1179.38199770181 0.000000000015 -1179.38199770 19 1.176032821708e+03 -5.360099385235e+03 1.709849780095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44875716e-01 1.52934071e+00 -9.54156046e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009743585 -0.025992862 0.057560674 0.045950775 0.001495531 -0.010947298 -0.015267860 -0.011109716 0.029379780 0.018725254 -0.043883976 -0.022710389 -0.010657617 0.000367544 0.001660904 -0.007573503 -0.009045944 -0.002457579 -0.038126882 0.001730281 0.002295307 0.014493082 -0.018040741 -0.011440418 0.003604758 0.010713642 0.003127206 0.001738707 -0.001985557 -0.001932424 0.001856560 0.009306896 0.003214156 -0.062002620 0.008073029 -0.005169339 0.020707661 0.005634158 -0.017794623 0.019388962 0.011046435 -0.029591907 -0.015314543 0.038206744 0.019712697 0.005347132 0.004950500 -0.012486329 0.030100756 0.001048020 -0.008871826 -0.005775786 0.002091696 0.001375769 -0.011059705 -0.000758033 0.001499026 -0.003481025 0.005150063 0.002878107 0.003560782 -0.003891446 -0.001887556 0.004690850 0.003425769 0.001251359 -0.004189458 0.001817064 0.001555077 -0.005126347 0.001495661 -0.002434856 0.003859184 0.001701577 -0.004813550 0.004483270 -0.001146836 0.001644382 -0.003435788 0.002946913 0.007539541 -0.001415580 -0.002697477 -0.000889008 -0.004824604 0.007351066 -0.001266883 0.062002620 0.016224093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1179.40906672494 -1179.40908200452 -0.000015279582 -1179.40908202035 -0.000000015837 -1179.40908203463 -0.000000014273 -1179.40908204603 -0.000000011399 -1179.40908204678 -0.000000000758 -1179.40908204683 -0.000000000045 -1179.40908204683 0.000000000003 -1179.40908205 8 1.174666023322e+03 -5.289990040257e+03 1.675582540168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 402653184 MDV= 157066667 LenX= 157066667 LenY= 157022126 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.136476 -18.823911 -18.769151 -18.742578 -14.052491 -10.047573 -10.015314 -9.976410 -9.962684 -9.956404 -9.950207 -9.933312 -9.930288 -9.920713 -9.915549 -9.915209 -9.912087 -9.909766 -7.737673 -5.759475 -5.754588 -5.749533 -1.020427 -0.957175 -0.949255 -0.871191 -0.825732 -0.785040 -0.717910 -0.693556 -0.692007 -0.690298 -0.664753 -0.615717 -0.581549 -0.560296 -0.539596 -0.522753 -0.507374 -0.495952 -0.483473 -0.441183 -0.429314 -0.419310 -0.417426 -0.411802 -0.401395 -0.395989 -0.389424 -0.382456 -0.374614 -0.365326 -0.364316 -0.359027 -0.350730 -0.349909 -0.328972 -0.327188 -0.324108 -0.312084 -0.301180 -0.261724 -0.244930 -0.238618 -0.237343 -0.232663 -0.210145 -0.196600 -0.103706 -0.054813 -0.047224 -0.024027 -0.012650 -0.003517 0.029471 0.035736 0.038779 0.071836 0.088933 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5.211593 7.418371 22.266741 22.310017 22.403086 22.429799 22.531784 22.544293 22.569109 22.601350 22.615932 22.630550 22.705225 22.711683 22.765912 31.484146 41.512887 41.537980 41.542435 191.677574 121.095940 29.114928 29.116799 29.117482 22.044773 15.957159 15.958910 15.957190 15.956926 15.953413 15.955469 15.955114 15.956172 15.954488 15.954033 15.954400 15.955197 15.954445 18.392531 17.454752 17.460911 17.470378 2.507492 2.447198 2.791781 2.115269 1.719279 1.609177 1.734276 1.638591 2.022882 1.624204 1.680799 1.794729 1.528495 1.706923 1.735058 1.528519 1.553261 1.462253 1.291711 1.563555 1.923998 1.582082 1.475077 1.124806 1.339265 1.784805 1.392282 1.327242 1.465520 1.489769 1.100321 1.539736 1.269444 2.160612 1.436547 1.937986 1.964928 1.825847 1.784006 1.918730 1.632240 2.475760 1.144005 1.399071 2.381440 1.710628 1.883712 1.841267 1.405978 1.823347 2.130421 1.942131 2.309883 1.916537 1.417296 1.892376 1.589399 1.857557 1.366879 1.207332 1.513852 1.484795 1.367214 1.372494 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57.408400 57.402859 57.408008 57.385798 57.392046 57.390770 57.397933 57.387339 57.382737 80.072417 105.848086 105.846447 105.840948 495.278161 1.174666023322D+03 PT6390.900S Thu Jul 6 08:36:38 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 S O O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.425800 -0.293526 -0.195576 -0.222691 -0.442432 0.511733 0.408695 -0.333015 -0.437867 -0.376659 -0.341929 -0.313552 0.257463 -0.255287 0.210503 -0.152337 -0.547157 -0.814703 0.312076 0.227382 0.248463 0.246532 0.310382 0.290658 0.257715 0.278833 0.238086 0.268527 0.233883 0.00000 -10.04757 -10.01531 -9.97641 -9.96268 -9.95640 -9.95021 -9.93331 -9.93029 -9.92071 -9.91555 -9.91521 -9.91209 -9.90977 -7.73767 -5.75948 -5.75459 -5.74953 -1.02043 -0.95718 -0.94926 -0.87119 -0.82573 -0.78504 -0.71791 -0.69356 -0.69201 -0.69030 -0.66475 -0.61572 -0.58155 -0.56030 -0.53960 -0.52275 -0.50737 -0.49595 -0.48347 -0.44118 -0.42931 -0.41931 -0.41743 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0.98087 0.99511 1.01289 1.03823 1.04792 1.05482 1.06187 1.09611 1.11952 1.15126 1.20538 1.21154 1.23183 1.27579 1.30660 1.35103 1.36640 1.41241 1.45493 1.67012 1.69342 1.74525 5.07051 5.10167 5.21159 7.41837 22.26674 22.31002 22.40309 22.42980 22.53178 22.54429 22.56911 22.60135 22.61593 22.63055 22.70522 22.71168 22.76591 31.48415 41.51289 41.53798 41.54244 191.67757 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13648 -18.82391 -18.76915 -18.74258 -14.05249 -10.04757 -10.01531 -9.97641 -9.96268 -9.95640 -9.95021 -9.93331 -9.93029 -9.92071 -9.91555 -9.91521 -9.91209 -9.90977 -7.73767 -5.75948 -5.75459 -5.74953 -1.02043 -0.95718 -0.94926 -0.87119 -0.82573 -0.78504 -0.71791 -0.69356 -0.69201 -0.69030 -0.66475 -0.61572 -0.58155 -0.56030 -0.53960 -0.52275 -0.50737 -0.49595 -0.48347 -0.44118 -0.42931 -0.41931 -0.41743 -0.41180 -0.40140 -0.39599 -0.38942 -0.38246 -0.37461 -0.36533 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1S|2S 0.74109 1.22728 0.97859 1.00655 1.10325 0.85457 1.79032 1.80272 1.80167 0.21153 0.20966 0.20970 0.60232 0.76080 0.74910 0.29815 0.68463 0.63894 1.13231 0.85937 0.94440 0.89499 0.99408 1.22675 1.22204 0.18870 0.42353 0.41216 1.13253 0.85915 0.97581 0.86069 1.30443 1.03514 1.03660 0.43321 0.31271 0.28839 1.13252 0.85921 0.97277 0.86234 1.31558 1.03203 1.03207 0.43918 0.31623 0.29433 1.15917 0.83110 0.82656 0.74047 0.96922 1.08362 1.06210 0.13680 0.34031 0.30033 1.17438 0.81411 0.76469 0.31464 0.80711 0.87409 0.89162 -0.10644 0.01737 -0.03657 1.17444 0.81404 0.77219 0.31472 0.72518 0.89661 0.91122 -0.09310 0.06526 0.02509 1.17435 0.81408 0.75215 0.54989 0.92605 0.83935 0.85975 0.04645 0.18640 0.16924 1.17433 0.81407 0.74498 0.57329 0.92031 0.84547 0.86172 0.13581 0.19430 0.17684 1.17436 0.81404 0.74962 0.57653 0.92566 0.83874 0.86004 0.07938 0.20517 0.19571 1.17435 0.81409 0.75207 0.53888 0.92578 0.84137 0.86148 0.00691 0.19549 0.17927 1.17436 0.81396 0.73950 0.69049 0.84785 0.87353 0.87948 -0.03424 0.17581 0.13299 1.17458 0.81391 0.80251 0.19601 0.86113 0.79166 0.80506 -0.00546 0.13516 0.12867 1.17442 0.81407 0.75817 0.53558 0.92885 0.82559 0.84698 0.08278 0.14610 0.12301 1.17458 0.81419 0.79442 0.24240 0.89231 0.78012 0.79600 0.07959 0.11117 0.09577 1.17441 0.81422 0.75951 0.45427 0.89684 0.84710 0.86783 -0.00514 0.16799 0.14855 1.17446 0.81416 0.76157 0.63855 0.94330 0.81949 0.82433 0.19259 0.18885 0.15220 1.17419 0.81432 0.72650 0.71818 0.87710 0.93188 0.92846 0.16234 0.22655 0.22088 0.50425 0.18224 0.51485 0.26414 0.51165 0.23569 0.50567 0.18945 0.49707 0.19939 0.50783 0.21221 0.51009 0.23751 0.50646 0.22251 0.50339 0.23730 0.50342 0.23703 0.51118 0.27594 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 N C C C C C C C C C C C C C H H H H H H H H H H H 0.329132 -0.298333 -0.238647 -0.256248 -0.449668 0.485006 0.394362 -0.317704 -0.441121 -0.419239 -0.289706 -0.293723 0.296754 -0.235549 0.219445 -0.125588 -0.509485 -0.780407 0.313512 0.221012 0.252667 0.304878 0.303536 0.279960 0.252397 0.271030 0.259302 0.259551 0.212876 0.00000 -1.63644080e-02 2.26199569e-01 2.50447214e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0416 0.5749 0.6366 0.8588 -75.4931 -115.0454 -113.7102 -18.3794 -22.0885 1.6712 25.9231 -13.6292 -12.2940 -18.3794 -22.0885 1.6712 -51.9443 -83.5593 -19.1951 -41.0049 18.6558 36.1397 -32.4872 -30.1097 -6.5349 10.3855 -8702.7930 -547.7959 -589.3777 -595.6008 -580.7491 -297.6556 -206.3764 -173.2624 -196.6731 -1997.5880 -1994.7032 -179.5157 -57.7147 -99.3940 -167.4682 0 -1179.409082 7.161E-9 1.62E-5 19.2732074,-10.1329439,-9.1402635,-13.6646473,-16.4222272,1.2425031 C01 [X(C13H11N1O3S1)] -0.0163644 0.2261996 0.2504472 @ -0.000005428 -0.000021660 0.000004254 0.000025836 -0.000013602 0.000002480 -0.000013892 -0.000003315 0.000007349 -0.000002982 0.000031289 0.000024185 0.000025926 0.000017926 0.000032996 -0.000028815 -0.000020732 -0.000044396 -0.000045522 -0.000009126 -0.000027830 -0.000001645 -0.000004079 0.000013581 0.000030094 0.000020682 0.000015207 0.000023286 0.000016552 0.000017109 0.000006598 -0.000007418 0.000006364 0.000003744 0.000035813 0.000018938 0.000006553 0.000001413 -0.000008871 0.000008400 -0.000022718 -0.000020758 -0.000014249 -0.000043957 -0.000046242 -0.000010351 -0.000005950 0.000008368 0.000003701 0.000018297 -0.000003346 -0.000005843 0.000008752 0.000000411 -0.000004560 0.000007221 -0.000002829 -0.000003724 -0.000000278 0.000000640 -0.000005001 0.000000368 -0.000003970 0.000002522 0.000000971 0.000004491 -0.000001029 -0.000010749 0.000009560 -0.000002002 0.000002541 -0.000001205 -0.000001271 -0.000000879 -0.000004317 0.000000882 -0.000005398 -0.000008536 0.000005218 -0.000000429 0.000003096 0.000000347 0.000006838 0.000001600 0.000003207 0.000001623 0.000001672 250.20899999999983 AuxInfo=1/0/N:18,16,14,8,9,10,11,17,15,6,7,12,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s7s8;s7s9;s1;s2s3s12;s12;s4s5;s14;s1s16;s15;s8;s9;s10;s11;s5;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000128894 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:18,16,14,8,9,10,11,17,15,6,7,12,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s7s8;s7s9;s1;s2s3s12;s12;s4s5;s14;s1s16;s15;s8;s9;s10;s11;s5;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9909.inp" -scrdir="/scratch/" chk=000128894-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 000128894 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000105 0.000030 0.028948 0.006623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.530701e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1260.3323529841 210 488 210 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 250.20899999999983 AuxInfo=1/0/N:18,16,14,8,9,10,11,17,15,6,7,12,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s7s8;s7s9;s1;s2s3s12;s12;s4s5;s14;s1s16;s15;s8;s9;s10;s11;s5;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.043855 0.000000 3.110368 2.368790 0.000000 10.627145 6.597686 8.155558 0.000000 9.463767 5.670409 6.633992 2.348982 0.000000 8.073688 4.245747 5.328766 2.989640 1.424811 0.000000 5.320624 1.427161 2.953510 5.333447 4.248593 2.825301 0.000000 7.719412 3.690722 5.355742 2.908359 2.503217 1.422015 2.450013 0.000000 7.215132 3.778730 4.260114 4.387464 2.432960 1.419517 2.425799 2.451890 0.000000 6.415713 2.373136 4.336327 4.265013 3.768950 2.441640 1.412346 1.406511 2.805927 0.000000 5.806902 2.532155 2.892125 5.399243 3.741929 2.468445 1.415451 2.852841 1.408669 2.457147 0.000000 1.807211 2.348068 2.420045 8.937768 7.963024 6.544928 3.725965 6.034447 5.876235 4.686035 4.492470 0.000000 2.819391 1.411930 1.255364 7.846388 6.652008 5.255752 2.516299 4.948850 4.465182 3.719650 3.064342 1.465209 0.000000 2.655635 2.841596 3.730502 9.078169 8.452116 7.031662 4.253912 6.256658 6.615099 4.850891 5.316468 1.394574 2.591581 0.000000 10.577329 6.645270 7.872061 1.266540 1.397360 2.543643 5.269168 3.076229 3.775293 4.478103 5.000173 8.985434 7.758939 9.316346 0.000000 2.649907 4.258548 4.771186 10.480644 9.886956 8.465900 5.679126 7.681054 8.015911 6.274551 6.688919 2.365248 3.794388 1.435342 10.746047 0.000000 1.785624 4.821375 4.631176 11.325764 10.479846 9.057665 6.232523 8.451587 8.407055 7.063242 7.017013 2.533245 3.959722 2.357378 11.460262 1.390915 0.000000 11.917923 8.063749 9.092113 2.444206 2.462569 3.847702 6.658887 4.580828 4.858378 5.972077 6.200451 10.384650 9.101878 10.786131 1.527670 12.219645 12.884967 0.000000 8.596664 4.554323 6.387701 2.191234 2.747438 2.176460 3.444296 1.090832 3.438533 2.181222 3.943622 6.857655 5.885212 6.909271 2.784810 8.301435 9.185708 4.301630 0.000000 7.779766 4.681509 4.703792 4.899130 2.644597 2.184467 3.416981 3.448251 1.097725 3.903639 2.160572 6.608670 5.153925 7.476841 4.039371 8.843369 9.111070 4.819887 4.347471 0.000000 6.392467 2.531801 4.808792 4.716530 4.671332 3.439086 2.164303 2.175518 3.899814 1.094088 3.438429 4.593103 3.942081 4.438259 5.173640 5.802059 6.761754 6.698599 2.525300 4.997476 0.000000 5.302814 2.818963 2.212018 6.431071 4.610983 3.456666 2.183723 3.942594 2.178548 3.446873 1.089754 4.273779 2.812414 5.328108 5.936518 6.600905 6.711051 7.030309 5.033375 2.492437 4.338306 0.000000 9.753107 6.164470 6.784995 3.223266 1.022262 2.077219 4.742752 3.380886 2.539470 4.518843 3.946387 8.370270 6.986575 8.996294 2.063239 10.421528 10.903270 2.528434 3.750520 2.301653 5.499619 4.632853 0.000000 3.705870 2.608790 4.166309 8.301619 7.911079 6.516592 3.886853 5.578142 6.311676 4.184288 5.134341 2.179024 2.920333 1.091327 8.654045 2.243050 3.391502 10.155523 6.112333 7.267439 3.592645 5.369013 8.550946 0.000000 3.702726 5.046288 5.814803 10.943086 10.554223 9.148348 6.431694 8.241033 8.824696 6.845678 7.546342 3.395209 4.774425 2.235392 11.316948 1.092210 2.188619 12.817615 8.751853 9.706851 6.226569 7.551910 11.156527 2.662914 0.000000 2.501194 5.903892 5.550718 12.414290 11.554206 10.133681 7.309727 9.540415 9.450535 8.152117 8.052543 3.594212 4.988294 3.412335 12.545932 2.238270 1.088956 13.965874 10.271890 10.121314 7.837902 7.688844 11.959095 4.406193 2.668469 0.000000 12.514605 8.636616 9.732508 2.756693 3.187479 4.501004 7.254344 5.113106 5.547946 6.499602 6.859084 10.959148 9.705641 11.311817 2.155119 12.737641 13.438688 1.103698 4.726764 5.536203 7.158819 7.703315 3.298426 10.647861 13.302530 14.520412 0.000000 12.526673 8.643667 9.746429 2.748468 3.195544 4.508794 7.261960 5.115528 5.560093 6.503098 6.870446 10.968185 9.716148 11.317186 2.154638 12.743246 13.447473 1.103551 4.724107 5.551406 7.159689 7.716805 3.311372 10.650348 13.305997 14.529758 1.775874 0.000000 11.917218 8.223693 8.969460 3.368204 2.574657 3.990107 6.797137 4.998986 4.715937 6.325702 6.116683 10.485916 9.131461 11.021709 2.220925 12.455750 13.013491 1.104054 4.941630 4.430268 7.171177 6.816976 2.185932 10.483795 13.128776 14.080067 1.794721 1.794855 0.000000 C13H11NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:18,16,14,8,9,10,11,17,15,6,7,12,13,5,4,3,2,1/E:(4,5)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1/rA:29SOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s2;s6;s6;s7s8;s7s9;s1;s2s3s12;s12;s4s5;s14;s1s16;s15;s8;s9;s10;s11;s5;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6077566 0.1195940 0.1113920 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= 9045 NPrTT= 46163 LenC2= 7335 LenP2D= 23535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.19D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1178.96071739934 -1178.96018527374 0.000532125599 -1178.32539941485 0.634785858893 -1179.09256589207 -0.767166477223 -1179.23108545478 -0.138519562704 -1179.28773110451 -0.056645649729 -1179.35992942790 -0.072198323392 -1179.40644159034 -0.046512162441 -1179.40827111139 -0.001829521047 -1179.40888581774 -0.000614706351 -1179.40892302045 -0.000037202717 -1179.40892459116 -0.000001570707 -1179.40907841025 -0.000153819090 -1179.40907829475 0.000000115501 -1179.40907860889 -0.000000314144 -1179.40907877797 -0.000000169077 -1179.40907882569 -0.000000047714 -1179.40907882835 -0.000000002668 -1179.40907882856 -0.000000000207 -1179.40907882855 0.000000000012 -1179.40907882858 -0.000000000029 -1179.40907883 21 1.174665929550e+03 -5.289989783931e+03 1.675582422568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138811. 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= 22155 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= 1.07D-14 1.11D-09 XBig12= 8.43D+02 1.86D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.07D-14 1.11D-09 XBig12= 1.78D+02 2.84D+00. 87 vectors produced by pass 2 Test12= 1.07D-14 1.11D-09 XBig12= 1.55D+00 1.01D-01. 87 vectors produced by pass 3 Test12= 1.07D-14 1.11D-09 XBig12= 1.16D-03 3.36D-03. 78 vectors produced by pass 4 Test12= 1.07D-14 1.11D-09 XBig12= 2.10D-07 4.05D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.11D-09 XBig12= 2.02D-11 4.42D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.11D-09 XBig12= 1.85D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 445 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.964 -4.986 174.644 0.000 -0.047 70.869 554.351 4.775 439.556 -0.041 -0.180 104.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1475.300S Thu Jul 6 08:43:00 2017 -88.13648 -18.82390 -18.76915 -18.74257 -14.05249 -10.04756 -10.01531 -9.97642 -9.96269 -9.95641 -9.95021 -9.93331 -9.93029 -9.92072 -9.91555 -9.91522 -9.91209 -9.90977 -7.73768 -5.75948 -5.75459 -5.74954 -1.02042 -0.95717 -0.94925 -0.87119 -0.82573 -0.78504 -0.71791 -0.69356 -0.69201 -0.69030 -0.66475 -0.61572 -0.58155 -0.56030 -0.53960 -0.52275 -0.50738 -0.49595 -0.48347 -0.44118 -0.42931 -0.41931 -0.41742 -0.41180 -0.40140 -0.39599 -0.38943 -0.38246 -0.37461 -0.36533 -0.36432 -0.35903 -0.35074 -0.34991 -0.32897 -0.32719 -0.32411 -0.31208 -0.30118 -0.26172 -0.24493 -0.23861 -0.23735 -0.23266 -0.21014 -0.19660 -0.10371 -0.05482 -0.04722 -0.02403 -0.01266 -0.00352 0.02947 0.03574 0.03878 0.07183 0.08893 0.10081 0.10561 0.11189 0.12287 0.12480 0.13137 0.13747 0.14187 0.15883 0.16089 0.16631 0.18346 0.18863 0.19303 0.21089 0.21693 0.22883 0.24033 0.24574 0.25328 0.25696 0.26030 0.26779 0.27558 0.27836 0.28051 0.28123 0.30067 0.30715 0.31939 0.32568 0.32743 0.33334 0.33482 0.33934 0.34265 0.35849 0.35987 0.36064 0.38290 0.38675 0.38974 0.39889 0.39969 0.40181 0.41095 0.42011 0.42397 0.42734 0.45415 0.45910 0.46772 0.48235 0.48386 0.48605 0.49819 0.50402 0.51255 0.55583 0.56008 0.57910 0.58769 0.59710 0.60372 0.61699 0.63212 0.64473 0.64715 0.67765 0.68017 0.71926 0.72112 0.75423 0.76493 0.79256 0.81005 0.81363 0.81993 0.83731 0.84379 0.85968 0.89180 0.91533 0.92608 0.93311 0.94756 0.95744 0.98085 0.99511 1.01295 1.03822 1.04791 1.05480 1.06182 1.09609 1.11949 1.15125 1.20539 1.21154 1.23181 1.27572 1.30657 1.35100 1.36638 1.41240 1.45490 1.67015 1.69347 1.74527 5.07050 5.10167 5.21157 7.41835 22.26674 22.31002 22.40309 22.42980 22.53178 22.54430 22.56910 22.60135 22.61593 22.63055 22.70522 22.71168 22.76591 31.48414 41.51290 41.53799 41.54244 191.67757 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 N C C C C C C C C C C C C C H H H H H H H H H H H 0.329261 -0.298369 -0.238733 -0.256364 -0.449847 0.485195 0.394211 -0.317807 -0.441122 -0.419267 -0.289668 -0.293928 0.296975 -0.235432 0.219734 -0.125543 -0.509571 -0.780477 0.313489 0.221019 0.252665 0.304861 0.303559 0.279915 0.252415 0.271063 0.259313 0.259560 0.212891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O N C C C C C C C C C C C C C 0.329261 -0.298369 -0.238733 -0.256364 -0.146288 0.485195 0.394211 -0.004319 -0.220103 -0.166601 0.015193 -0.293928 0.296975 0.044483 0.219734 0.126872 -0.238508 -0.048713 0.00000 -1.79266636e-03 -3.37851899e-01 -5.22590247e-03 3.48963942e+02 -4.98552500e+00 1.74643515e+02 -2.81823746e-04 -4.68023016e-02 7.08689225e+01 -9.4562 -0.0022 -0.0018 0.0010 1.6107 2.6404 20.6045 25.8685 53.4634 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 20.4100 25.6769 53.4549 59.3435 65.1998 71.3148 95.2870 137.0951 166.3873 174.5432 212.0169 230.5643 304.4813 345.7255 374.0317 379.3312 414.0094 438.6591 452.7329 503.9397 522.5052 562.0145 595.1605 611.8463 623.8144 640.6778 644.9908 691.6655 697.8379 720.7168 722.7082 747.9761 764.5281 827.8801 830.9366 835.7447 855.0083 858.8132 931.0870 932.3223 963.5769 975.0059 988.6648 992.7710 1006.1440 1039.9165 1057.3742 1090.9264 1119.1935 1155.2392 1195.3341 1211.7426 1217.0992 1240.4588 1267.4930 1300.7880 1341.3655 1368.6999 1388.8506 1415.3985 1448.8039 1453.8301 1470.1330 1487.7025 1504.1591 1523.3114 1591.0264 1617.1535 1624.2774 1628.5247 2995.3789 3097.0349 3098.6684 3116.7948 3162.6250 3181.7484 3199.5413 3204.9595 3212.5786 3236.1707 3535.3422 5.4654 5.7039 1.3642 6.1710 5.7832 3.0684 4.6168 5.6925 5.1771 8.2757 5.8509 7.1691 7.6782 6.2331 4.5161 5.4310 3.0943 5.7418 8.6873 4.9100 2.5351 3.1058 3.2266 6.3008 7.1993 8.6309 1.1827 8.4549 6.7838 1.3605 2.5355 7.2506 8.6605 4.8739 1.3446 5.2513 1.3469 1.4720 1.3919 6.4343 1.3237 6.3839 1.3186 1.6723 2.4758 1.6302 1.7027 1.1357 1.2927 2.2765 1.3891 2.0017 3.4228 2.8651 1.9905 1.4085 2.4110 5.8293 1.2221 4.0838 1.0452 6.6989 1.0966 2.3117 2.4930 6.0349 6.5084 6.8983 5.9061 7.0596 1.0362 1.1002 1.0983 1.0912 1.0910 1.0903 1.0952 1.0976 1.0943 1.1004 1.0764 0.0013 0.0022 0.0023 0.0128 0.0145 0.0092 0.0247 0.0630 0.0844 0.1485 0.1550 0.2245 0.4194 0.4390 0.3722 0.4604 0.3125 0.6510 1.0491 0.7347 0.4078 0.5780 0.6734 1.3897 1.6506 2.0873 0.2899 2.3831 1.9464 0.4164 0.7803 2.3900 2.9825 1.9682 0.5470 2.1610 0.5801 0.6397 0.7110 3.2952 0.7241 3.5756 0.7594 0.9711 1.4767 1.0387 1.1216 0.7964 0.9540 1.7901 1.1694 1.7316 2.9873 2.5975 1.8841 1.4042 2.5559 6.4340 1.3889 4.8203 1.2926 8.3422 1.3964 3.0144 3.3232 8.2508 9.7069 10.6290 9.1805 11.0311 5.4776 6.2176 6.2131 6.2453 6.4293 6.5034 6.6057 6.6425 6.6541 6.7898 7.9269 7.7107 1.1527 0.5635 2.5595 6.0306 1.9361 0.0073 5.8092 0.0380 0.0613 0.0370 0.6805 12.1211 5.2953 4.2776 1.8721 0.1927 0.9057 0.5291 4.1158 31.4084 0.3483 0.2236 10.0430 5.3947 2.5985 59.4737 14.0225 11.5997 92.7927 21.3155 8.2968 3.3909 14.8803 26.0716 3.2650 3.8124 96.0787 1.3442 13.1087 0.7194 229.1651 2.3947 12.1736 65.2156 15.0953 130.9056 44.2307 22.6019 300.3080 216.3313 2.8937 125.7226 319.7811 0.6547 46.9604 18.6218 179.9881 55.5857 18.5599 15.5003 135.9564 19.6099 52.4329 584.4206 28.9350 42.3704 117.9535 29.4280 195.5581 14.5455 18.4410 8.6443 22.3154 3.2231 6.3973 8.0542 0.6417 3.8719 0.4203 12.7391 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.19 0.00 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