Gaussian 09 GINC-KIMIK2067 CBGUSER 000157099 EM64L-G09RevD.01 31-Aug-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 248.17169999999987 0 1 AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:27SO1O1OO1O1NNC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s9;s9;s7;s10;s11;s13s14;s4s5s10;s6s8s12;s7;s11;s12;s12;s13;s14;s15;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2948.inp" -scrdir="/scratch/" chk=000157099.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 000157099 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 2 3 7 9 16 27 16 17 12 18 17 25 26 10 11 13 16 14 19 17 20 21 15 22 15 23 24 1.4557 1.4554 1.708 1.7508 1.3603 0.981 1.2338 1.2277 1.47 1.0278 1.3789 1.0151 1.0146 1.3949 1.3948 1.3948 1.4572 1.395 1.0859 1.5048 1.0945 1.0943 1.3949 1.0871 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 16 1 1 12 17 17 25 1 1 10 9 9 13 9 9 14 7 7 7 17 17 20 10 10 15 11 11 15 13 13 14 4 4 5 6 6 8 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 9 7 9 9 27 12 18 18 25 26 26 10 11 11 13 16 16 14 19 19 17 20 21 20 21 21 15 22 22 15 23 23 14 24 24 5 10 10 8 12 12 119.5028 108.7658 108.5943 108.7369 107.5897 102.2881 111.8523 119.9528 118.1857 115.9441 122.3407 120.9382 116.721 121.3508 118.649 120.0002 120.0014 121.5949 118.4036 119.9958 121.8253 118.1786 109.5276 109.3038 110.9496 109.0053 108.4921 109.532 120.0041 120.7145 119.2813 120.0061 120.0181 119.9758 119.9924 120.0125 119.9951 122.3143 112.371 125.3147 123.6261 124.1743 112.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 7 7 27 27 1 1 1 18 18 18 25 25 26 26 1 1 11 11 1 1 10 10 9 9 16 16 9 9 13 13 9 9 19 19 7 7 20 20 21 21 10 10 22 22 11 11 23 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 7 7 9 9 9 9 9 9 16 16 12 12 12 12 12 12 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 12 18 12 18 12 18 10 11 10 11 10 11 5 10 17 20 21 17 20 21 6 12 6 12 13 16 13 16 14 19 14 19 15 22 15 22 4 5 4 5 15 23 15 23 6 8 6 8 6 8 14 24 14 24 13 24 13 24 -54.7513 153.4054 173.6073 21.7639 59.9993 -91.844 -175.1221 4.8724 -44.4501 135.5443 70.0019 -110.0036 -0.1927 179.8624 149.8588 -90.7782 30.1142 -57.6925 61.6705 -177.4372 179.8874 0.1085 -0.141 -179.92 -179.9915 -0.0714 0.0142 179.9342 179.9914 0.2115 -0.0141 -179.794 -0.0065 179.9773 -179.9291 0.0548 -89.9827 90.0743 89.9386 -90.0044 0.0064 -179.9339 179.7942 -0.1461 0.0035 179.781 -119.5431 60.2344 121.2442 -58.9783 -0.0012 179.9735 -179.9853 -0.0106 0.0012 -179.9734 179.9416 -0.0331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7246 LenP2D= 23590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.32D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00290 0.00550 0.01078 0.01172 0.01602 0.01809 0.01912 0.01959 0.02034 0.02123 0.02156 0.02160 0.02167 0.02175 0.02180 0.02198 0.03689 0.04793 0.05201 0.05577 0.06526 0.08863 0.09595 0.10085 0.10726 0.12864 0.14552 0.14802 0.15529 0.15821 0.15938 0.16002 0.16004 0.16020 0.16487 0.16863 0.19328 0.21891 0.22008 0.23074 0.23594 0.24148 0.24814 0.25241 0.25837 0.26273 0.27715 0.28651 0.34380 0.34485 0.35151 0.35261 0.35265 0.35314 0.36138 0.37130 0.40280 0.41287 0.42392 0.44502 0.45197 0.45283 0.45516 0.46356 0.46481 0.47280 0.49266 0.49605 0.51324 0.54885 0.74095 0.89267 0.90958 0.92407 RFO step: Lambda=-3.62344840D-08. 1 2 0.00084044 0.00000063 0.00000048 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.09243 3.05076 3.54457 3.66853 2.64310 1.87801 2.36191 2.39362 2.77264 1.96597 2.60653 1.92568 1.92771 2.67336 2.65043 2.68507 2.81894 2.67172 2.06952 2.92465 2.09523 2.09389 2.66264 2.06888 2.66974 2.06902 2.06846 2.09369 1.81732 1.82138 1.89208 1.90404 1.93150 1.92451 1.97304 1.82892 1.99001 2.13126 2.07427 2.07745 2.16789 1.97196 2.13893 2.05033 2.20346 2.02939 2.07529 2.08085 2.12676 1.97214 1.89079 1.87678 1.93604 1.91215 1.87238 2.11126 2.05513 2.11679 2.09507 2.08635 2.10164 2.09520 2.09105 2.09693 2.13325 1.96187 2.18728 2.14744 2.12441 2.01119 -0.41809 -2.59518 -2.66592 1.44018 1.52978 -0.64731 -3.06298 -0.02009 -0.80534 2.23756 1.27494 -1.96535 -0.17739 3.00452 -1.61036 0.54207 2.56050 0.47631 2.62874 -1.63601 3.10722 -0.05242 -0.01250 3.11104 3.01936 -0.12524 -0.01440 3.12418 -3.05059 0.06554 -0.00583 3.11031 0.02149 -3.12393 -3.11739 0.02038 -0.45619 2.72720 2.68242 -0.41737 0.01941 -3.13921 -3.09603 0.02854 -0.08906 3.07033 -2.21625 0.94314 2.00308 -1.12073 -0.00851 3.13477 3.13704 -0.00286 -0.01244 3.12745 -3.13686 0.00303 0.00002 0.00000 0.00000 0.00006 0.00000 0.00000 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00007 0.00021 0.00022 -0.00004 0.00000 -0.00001 0.00007 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00015 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00013 0.00003 -0.00002 0.00017 0.00012 -0.00021 0.00003 -0.00003 -0.00001 0.00015 0.00006 -0.00008 0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00014 0.00002 -0.00001 0.00006 -0.00003 -0.00019 -0.00002 -0.00003 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00008 -0.00003 0.00010 0.00017 0.00000 0.00021 0.00004 0.00008 -0.00009 0.00022 0.00008 0.00012 -0.00003 0.00028 0.00014 0.00036 0.00045 -0.00037 -0.00019 -0.00041 -0.00029 -0.00010 -0.00032 -0.00021 -0.00034 -0.00018 -0.00030 -0.00022 -0.00045 -0.00006 -0.00029 0.00016 0.00014 0.00001 0.00000 0.00002 -0.00005 0.00023 0.00016 0.00059 0.00068 0.00036 0.00045 0.00007 0.00006 0.00009 0.00007 -0.00059 -0.00046 -0.00076 -0.00063 -0.00054 -0.00041 0.00006 0.00005 0.00013 0.00012 -0.00011 -0.00010 -0.00009 -0.00008 -0.00002 -0.00006 0.00004 0.00022 -0.00003 -0.00001 0.00001 0.00001 0.00006 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 0.00001 -0.00003 -0.00006 0.00011 -0.00012 -0.00004 -0.00013 -0.00001 -0.00026 0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00002 -0.00009 0.00017 -0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00039 0.00002 -0.00045 -0.00005 -0.00047 -0.00006 0.00008 0.00012 0.00023 0.00026 0.00014 0.00017 0.00024 0.00001 -0.00025 -0.00005 -0.00011 -0.00055 -0.00035 -0.00041 -0.00010 -0.00012 0.00002 0.00000 0.00005 -0.00002 0.00002 -0.00006 -0.00004 -0.00018 0.00000 -0.00015 -0.00001 0.00001 0.00006 0.00007 0.00009 -0.00014 0.00002 -0.00021 -0.00002 0.00000 0.00013 0.00015 -0.00055 -0.00053 -0.00065 -0.00063 -0.00070 -0.00069 -0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00008 0.00001 0.00024 0.00044 -0.00007 -0.00001 0.00001 0.00007 0.00003 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00015 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00005 0.00011 0.00023 -0.00033 0.00000 -0.00015 -0.00001 -0.00011 0.00007 -0.00008 0.00002 0.00005 -0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00014 0.00000 -0.00010 0.00023 -0.00010 -0.00020 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00012 -0.00001 0.00012 -0.00022 0.00002 -0.00024 -0.00001 -0.00039 -0.00016 0.00031 0.00020 0.00035 0.00023 0.00042 0.00031 0.00059 0.00047 -0.00063 -0.00024 -0.00052 -0.00084 -0.00045 -0.00073 -0.00031 -0.00046 -0.00016 -0.00030 -0.00017 -0.00047 -0.00004 -0.00034 0.00012 -0.00004 0.00001 -0.00015 0.00001 -0.00004 0.00028 0.00024 0.00067 0.00054 0.00037 0.00024 0.00005 0.00006 0.00022 0.00022 -0.00114 -0.00099 -0.00141 -0.00126 -0.00124 -0.00110 0.00005 0.00008 0.00010 0.00013 -0.00009 -0.00011 -0.00009 -0.00011 3.09251 3.05077 3.54481 3.66896 2.64304 1.87800 2.36192 2.39369 2.77267 1.96603 2.60653 1.92568 1.92772 2.67335 2.65042 2.68509 2.81897 2.67173 2.06952 2.92450 2.09523 2.09392 2.66264 2.06888 2.66975 2.06902 2.06846 2.09363 1.81737 1.82133 1.89219 1.90427 1.93116 1.92451 1.97289 1.82891 1.98990 2.13133 2.07419 2.07747 2.16794 1.97189 2.13895 2.05033 2.20347 2.02938 2.07528 2.08087 2.12674 1.97228 1.89079 1.87668 1.93627 1.91205 1.87218 2.11125 2.05510 2.11683 2.09507 2.08636 2.10163 2.09520 2.09106 2.09692 2.13329 1.96182 2.18730 2.14732 2.12441 2.01131 -0.41831 -2.59516 -2.66616 1.44017 1.52939 -0.64747 -3.06267 -0.01989 -0.80499 2.23779 1.27536 -1.96504 -0.17679 3.00499 -1.61099 0.54183 2.55998 0.47547 2.62829 -1.63674 3.10691 -0.05288 -0.01266 3.11074 3.01919 -0.12572 -0.01444 3.12383 -3.05048 0.06550 -0.00582 3.11016 0.02150 -3.12396 -3.11710 0.02061 -0.45552 2.72774 2.68279 -0.41713 0.01946 -3.13915 -3.09581 0.02876 -0.09019 3.06933 -2.21765 0.94187 2.00183 -1.12182 -0.00846 3.13485 3.13714 -0.00273 -0.01253 3.12734 -3.13695 0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.004508 0.000841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.957916e-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 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 2 3 7 9 16 27 16 17 12 18 17 25 26 10 11 13 16 14 19 17 20 21 15 22 15 23 24 1.6364 1.6144 1.8757 1.9413 1.3987 0.9938 1.2499 1.2666 1.4672 1.0403 1.3793 1.019 1.0201 1.4147 1.4025 1.4209 1.4917 1.4138 1.0951 1.5477 1.1087 1.108 1.409 1.0948 1.4128 1.0949 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 7 16 1 1 12 17 17 25 1 1 10 9 9 13 9 9 14 7 7 7 17 17 20 10 10 15 11 11 15 13 13 14 4 4 5 6 6 8 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 7 9 7 9 9 27 12 18 18 25 26 26 10 11 11 13 16 16 14 19 19 17 20 21 20 21 21 15 22 22 15 23 23 14 24 24 5 10 10 8 12 12 119.9595 104.1249 104.3574 108.4083 109.0936 110.6667 110.2662 113.0471 104.7895 114.019 122.1122 118.8469 119.0292 124.2109 112.985 122.5519 117.4753 126.249 116.2755 118.9052 119.2239 121.8541 112.9955 108.3341 107.5316 110.9268 109.5581 107.2793 120.9663 117.7504 121.283 120.0386 119.5393 120.4149 120.0463 119.8083 120.1453 122.2265 112.407 125.3219 123.0391 121.7198 115.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 7 7 27 27 1 1 1 18 18 18 25 25 26 26 1 1 11 11 1 1 10 10 9 9 16 16 9 9 13 13 9 9 19 19 7 7 20 20 21 21 10 10 22 22 11 11 23 1 1 1 1 1 1 1 1 1 1 1 1 4 4 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 7 7 9 9 9 9 9 9 16 16 12 12 12 12 12 12 17 17 17 17 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 12 18 12 18 12 18 10 11 10 11 10 11 5 10 17 20 21 17 20 21 6 12 6 12 13 16 13 16 14 19 14 19 15 22 15 22 4 5 4 5 15 23 15 23 6 8 6 8 6 8 14 24 14 24 13 24 13 -23.955 -148.6931 -152.7458 82.5161 87.6501 -37.088 -175.4959 -1.1508 -46.1426 128.2025 73.0486 -112.6063 -10.1635 172.1465 -92.267 31.058 146.7061 27.2905 150.6156 -93.7364 178.0308 -3.0035 -0.7162 178.2495 172.9967 -7.176 -0.8252 179.0022 -174.7861 3.7554 -0.3338 178.2077 1.2316 -178.9878 -178.6131 1.1676 -26.1379 156.2571 153.6912 -23.9138 1.1121 -179.8632 -177.3892 1.6354 -5.1025 175.9168 -126.9815 54.0378 114.7678 -64.2129 -0.4878 179.6092 179.7394 -0.1637 -0.7128 179.1899 -179.7288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.17169999999987 AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:27SO1O1OO1O1NNC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s9;s9;s7;s10;s11;s13s14;s4s5s10;s6s8s12;s7;s11;s12;s12;s13;s14;s15;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.455737 0.000000 1.455390 2.514770 0.000000 3.574685 4.976711 3.590652 0.000000 3.604885 4.985436 2.877735 2.273059 0.000000 4.307608 4.664919 5.002022 4.849618 6.356085 0.000000 1.708029 2.576104 2.575372 3.086374 4.071660 2.711064 0.000000 5.084903 5.188444 6.212768 5.597525 7.377628 2.298601 3.663700 0.000000 1.750845 2.609608 2.593014 3.211478 3.293169 5.311825 2.693647 5.531269 0.000000 2.748139 3.904587 3.080493 2.341468 2.392512 5.809780 3.303092 6.109517 1.394851 0.000000 2.711557 2.890063 3.744768 4.439377 4.559683 6.062235 3.664230 5.824831 1.394787 2.415900 0.000000 2.754145 3.156797 3.933915 3.761027 5.184736 2.418057 1.469965 2.394511 3.208078 3.878743 3.743804 0.000000 4.040590 5.022368 4.422165 3.169441 3.248062 6.915548 4.553597 6.883920 2.415949 1.394827 2.789692 4.849783 0.000000 4.015868 4.281552 4.908150 4.926535 5.061254 7.129019 4.822032 6.632615 2.415935 2.789605 1.394954 4.742612 2.415836 0.000000 4.540343 5.173785 5.182355 4.409099 4.527332 7.507370 5.187191 7.121929 2.789796 2.415986 2.416088 5.219679 1.394855 1.394820 0.000000 3.079698 4.486784 2.875980 1.360259 1.233782 5.598675 3.297673 6.348159 2.489720 1.457174 3.762046 4.190024 2.450009 4.246407 3.735973 0.000000 3.976982 4.254954 4.966900 4.627662 6.248783 1.227695 2.429792 1.378910 4.681247 5.253933 5.235990 1.504774 6.228402 6.213336 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0.000000 2.734678 2.233681 4.077584 4.800163 6.815812 3.222736 2.098920 2.742444 3.914598 5.064503 4.143013 1.108746 6.168113 5.436948 6.325936 5.576240 2.202352 2.961197 3.648489 0.000000 3.683993 3.795868 4.732458 4.737523 6.983389 3.142220 2.088042 2.792213 4.888790 5.711755 5.443477 1.108040 6.896099 6.666090 7.309405 5.825408 2.184296 2.664283 5.188323 1.785187 0.000000 5.130746 6.234179 5.434813 3.925801 2.550335 5.306266 5.895851 7.361786 3.408727 2.160121 3.920593 6.718298 1.094805 3.444980 2.187676 2.617215 6.298413 5.281024 5.014596 7.093110 7.657332 0.000000 4.971884 4.814216 6.019945 6.154048 6.193814 5.344143 6.133969 6.132391 3.417473 3.942359 2.173470 6.199440 3.438721 1.094876 2.181932 5.430544 5.690953 6.148632 2.531823 5.944148 7.297004 4.356153 0.000000 5.822497 6.324704 6.525076 5.768052 4.949766 5.831644 6.839160 7.343445 3.893640 3.450467 3.441022 7.259382 2.171807 2.178807 1.094582 4.645644 6.631255 6.483982 4.362639 7.346000 8.322530 2.521661 2.516753 0.000000 5.041837 4.544193 6.522401 6.431549 8.341963 3.244200 4.072738 1.019028 5.548370 6.525954 5.455980 2.636649 7.317885 6.376676 7.253297 7.138565 2.106008 4.489743 5.002669 2.608010 2.744004 8.187537 6.647725 8.090843 0.000000 5.506997 5.332421 7.038768 6.285224 7.911842 2.567628 4.579803 1.020099 5.439035 6.149467 5.308310 3.415581 6.686310 5.911649 6.579086 6.801652 2.073844 4.624352 5.134500 3.720587 3.740313 7.446058 6.175184 7.277359 1.757236 0.000000 3.721883 5.343629 3.385144 0.993801 2.419067 4.536627 3.440939 6.529230 3.871787 3.265190 5.264403 4.781312 4.414427 6.029237 5.677312 1.976579 5.155327 2.690187 5.910844 5.503052 5.217232 4.514619 7.108904 6.573705 7.153103 7.045170 0.000000 0.5321927 0.3443020 0.3096514 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= 191 191 191 191 191 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7262 LenP2D= 23520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1230.64397512590 -1230.20536450546 0.438610620441 -1231.03597448306 -0.830609977605 -1231.15876803986 -0.122793556804 -1231.27403231337 -0.115264273510 -1231.31349439575 -0.039462082371 -1231.31877350929 -0.005279113547 -1231.31920893880 -0.000435429506 -1231.31936474996 -0.000155811166 -1231.31936913168 -0.000004381714 -1231.31941108135 -0.000041949670 -1231.31941028031 0.000000801037 -1231.31941153775 -0.000001257439 -1231.31941158261 -0.000000044861 -1231.31941162465 -0.000000042039 -1231.31941162921 -0.000000004558 -1231.31941162966 -0.000000000449 -1231.31941162963 0.000000000026 -1231.31941162967 -0.000000000041 -1231.31941163 19 1.228604901793e+03 -5.744147594058e+03 1.860356994153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.47437403e-01 -2.47217477e+00 -3.16157543e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016283392 -0.016068403 -0.101828761 -0.051492850 -0.116193476 0.108636218 0.048494943 0.153033623 0.048524575 -0.023696522 -0.010551941 -0.022905609 0.015042318 0.018053412 0.004402847 -0.022165522 0.038810796 0.008090613 -0.028749989 -0.000845588 -0.024050880 -0.004315158 -0.009532403 -0.006295048 0.032183291 -0.032322877 -0.021346162 0.001137270 -0.006958282 -0.002563688 -0.002873880 -0.008844069 0.006144376 0.017132945 0.015703156 0.010184102 0.006953326 0.000326349 -0.007301291 0.002940896 -0.008943623 -0.000301730 0.007893991 -0.005165772 -0.004944246 0.009005133 0.018165167 0.012118109 0.001072565 -0.028289334 -0.010249348 0.000052173 -0.002334502 0.007091873 -0.005398165 0.001558309 0.006620857 0.004462267 -0.007131713 -0.009738624 0.003553791 -0.003991503 0.005873125 0.001161391 0.004633325 -0.002987077 0.000955057 -0.005532367 0.001384333 0.004418936 -0.002172463 -0.003424976 0.003097910 -0.002874470 -0.000067091 -0.004458381 0.004198366 0.000601719 -0.000124344 0.013270283 -0.001668217 0.153033623 0.031068200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1231.41107059286 -1231.41109576665 -0.000025173790 -1231.41109344196 0.000002324689 -1231.41109613717 -0.000002695214 -1231.41109615357 -0.000000016397 -1231.41109618571 -0.000000032145 -1231.41109619187 -0.000000006156 -1231.41109619227 -0.000000000399 -1231.41109619232 -0.000000000048 -1231.41109619230 0.000000000015 -1231.41109619 10 1.226608130478e+03 -5.691186775911e+03 1.835894012206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 402653184 MDV= 208440042 LenX= 208440042 LenY= 208400397 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= 19701 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 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 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97828 1.00476 1.13788 0.61184 1.79644 1.79632 1.79733 0.20977 0.20824 0.20945 0.68695 0.70101 0.69915 0.47697 0.28818 0.46313 1.13284 0.85892 0.97651 1.01699 1.18591 0.92385 1.15966 0.48571 0.34368 0.47401 1.13288 0.85887 0.98188 1.02160 1.16287 1.00013 1.09563 0.45774 0.37755 0.41545 1.13231 0.85944 0.94652 0.89575 1.11178 1.07853 1.26910 0.35110 0.31086 0.50329 1.13255 0.85913 0.97836 0.86045 1.15325 1.19947 1.01753 0.33199 0.33599 0.35751 1.13253 0.85919 0.97342 0.85913 1.05565 1.15420 1.16504 0.32135 0.40492 0.34511 1.15972 0.83053 0.86013 0.85156 0.85189 0.99919 1.08296 0.19668 0.28593 0.34369 1.15913 0.83131 0.82563 0.72156 1.07406 1.05584 1.01217 0.34913 0.32249 0.24769 1.17450 0.81370 0.74622 0.66254 0.79874 0.92507 0.81533 0.13081 0.04661 0.06825 1.17432 0.81390 0.75535 0.45042 0.87178 0.88933 0.85635 -0.07310 -0.05411 -0.02231 1.17438 0.81403 0.75745 0.54599 0.85349 0.91453 0.84813 0.12934 0.02569 0.17298 1.17425 0.81425 0.73101 0.66145 0.87258 0.88918 0.90534 0.14876 0.18305 0.12136 1.17442 0.81399 0.75904 0.56536 0.83521 0.93880 0.82582 0.14679 0.07876 0.19138 1.17444 0.81412 0.76062 0.53306 0.83276 0.94904 0.81227 0.08172 0.14760 0.10617 1.17442 0.81414 0.75901 0.52702 0.85774 0.91598 0.83123 0.17282 -0.01157 0.17172 1.17462 0.81384 0.80596 0.22916 0.78547 0.91950 0.73962 0.07701 0.13520 0.17612 1.17462 0.81422 0.79787 0.22909 0.78072 0.79053 0.88804 0.08830 0.10383 0.10544 0.47577 0.16541 0.50289 0.19070 0.49660 0.20624 0.50462 0.21922 0.50896 0.21298 0.51355 0.24041 0.51362 0.24205 0.49144 0.18259 0.48623 0.17315 0.46551 0.13057 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H 0.965900 -0.558067 -0.504602 -0.458688 -0.226221 -0.270540 -0.462281 -0.599006 -0.181774 0.338069 -0.236008 -0.501227 -0.329575 -0.211808 -0.212509 0.143503 0.227344 0.358827 0.306404 0.297166 0.276160 0.278061 0.246040 0.244322 0.325972 0.340614 0.403924 0.00000 -1.22532361e+00 -1.73468089e+00 -1.75930801e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1145 -4.4091 -4.4717 7.0097 -84.0786 -93.5698 -122.8442 -1.1070 -0.9915 4.0395 16.0856 6.5944 -22.6800 -1.1070 -0.9915 4.0395 -108.0877 8.9789 -32.3698 -39.6550 -75.5852 -25.9610 4.1414 -6.7892 -19.0143 0.2854 -2293.5479 -1233.3021 -1254.7836 -49.2706 122.2695 -208.5970 -16.1222 148.7301 -48.7960 -607.8373 -583.1017 -450.1582 78.0012 108.5256 -40.7780 0 -1231.4110962 6.921E-9 1.991E-5 11.9592609,4.9027503,-16.8620112,-0.8230642,-0.7371602,3.0033053 C01 [X(C9H10N2O5S1)] -1.2253236 -1.7346809 -1.759308 @ -0.000019672 0.000040717 0.000060446 -0.000003522 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AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:27SO1O1OO1O1NNC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s9;s9;s7;s10;s11;s13s14;s4s5s10;s6s8s12;s7;s11;s12;s12;s13;s14;s15;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000157099 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H10N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.17169999999987 0 1 AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:27SO1O1OO1O1NNC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s9;s9;s7;s10;s11;s13s14;s4s5s10;s6s8s12;s7;s11;s12;s12;s13;s14;s15;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13469.inp" -scrdir="/scratch/" chk=000157099-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 000157099 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 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000229 0.000066 0.143928 0.032787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.592953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.2735816155 198 460 198 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 248.17169999999987 AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:27SO1O1OO1O1NNC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s9;s9;s7;s10;s11;s13s14;s4s5s10;s6s8s12;s7;s11;s12;s12;s13;s14;s15;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636444 0.000000 1.614391 2.814752 0.000000 2.962929 4.566941 2.963682 0.000000 4.587204 6.108870 4.300940 2.320114 0.000000 3.743082 4.305735 5.084144 3.766929 5.393106 0.000000 1.875704 2.773869 2.834959 2.846318 5.049415 2.802215 0.000000 4.749427 4.523690 6.258900 5.783318 7.590603 2.326371 3.752408 0.000000 1.941301 2.832333 2.902630 2.917584 3.712040 3.499088 3.139613 4.985299 0.000000 2.976268 4.177928 3.446973 2.402526 2.437898 3.897362 3.847405 5.821901 1.414683 0.000000 2.803966 2.909817 3.941284 4.297496 4.891603 3.939469 4.051913 4.962517 1.402549 2.470564 0.000000 2.797460 2.923112 4.075185 4.134526 6.263786 2.461910 1.467216 2.473418 3.840661 4.751354 4.337486 0.000000 4.263835 5.231421 4.763281 3.645816 2.893518 4.642910 5.163698 6.546033 2.423842 1.420880 2.826033 5.897530 0.000000 4.149670 4.301232 5.136226 5.083999 5.121902 4.662762 5.309904 5.786462 2.425486 2.847493 1.413815 5.562496 2.444299 0.000000 4.729355 5.285785 5.470335 4.822570 4.294741 4.980578 5.772852 6.530997 2.799067 2.462606 2.448368 6.240894 1.409008 1.412767 0.000000 3.416451 4.933022 3.398050 1.398671 1.249870 4.302642 3.876650 6.421603 2.592718 1.491719 3.872961 5.053132 2.474012 4.335908 3.788789 0.000000 3.616308 3.783085 5.060188 4.408810 6.282419 1.266648 2.514388 1.379317 3.892468 4.639028 4.181656 1.547658 5.515229 5.125741 5.725627 5.106667 0.000000 2.365765 3.565499 3.159902 2.089391 4.327459 2.416566 1.040347 3.957336 3.063450 3.400666 4.147254 2.116049 4.681987 5.236314 5.458352 3.205727 2.598631 0.000000 2.821905 2.297815 4.087723 4.957282 5.834910 4.194636 4.073901 4.696662 2.160160 3.448920 1.095141 4.108271 3.920366 2.198294 3.452328 4.750588 4.107179 4.421231 0.000000 2.734678 2.233681 4.077584 4.800163 6.815813 3.222736 2.098920 2.742444 3.914599 5.064504 4.143014 1.108745 6.168114 5.436949 6.325936 5.576240 2.202352 2.961197 3.648489 0.000000 3.683993 3.795868 4.732458 4.737524 6.983390 3.142221 2.088043 2.792213 4.888791 5.711755 5.443477 1.108041 6.896100 6.666091 7.309405 5.825408 2.184296 2.664283 5.188323 1.785188 0.000000 5.130747 6.234179 5.434813 3.925802 2.550334 5.306266 5.895851 7.361786 3.408727 2.160121 3.920593 6.718298 1.094804 3.444980 2.187676 2.617215 6.298413 5.281024 5.014597 7.093110 7.657333 0.000000 4.971884 4.814216 6.019945 6.154048 6.193813 5.344143 6.133969 6.132391 3.417473 3.942360 2.173470 6.199440 3.438722 1.094876 2.181932 5.430544 5.690953 6.148633 2.531823 5.944149 7.297004 4.356153 0.000000 5.822497 6.324703 6.525076 5.768052 4.949765 5.831643 6.839159 7.343444 3.893639 3.450467 3.441021 7.259381 2.171807 2.178806 1.094582 4.645643 6.631255 6.483982 4.362638 7.346000 8.322530 2.521660 2.516753 0.000000 5.041836 4.544192 6.522400 6.431549 8.341963 3.244200 4.072738 1.019028 5.548369 6.525954 5.455980 2.636649 7.317885 6.376676 7.253296 7.138565 2.106008 4.489742 5.002669 2.608009 2.744004 8.187537 6.647724 8.090842 0.000000 5.506996 5.332421 7.038768 6.285224 7.911842 2.567628 4.579803 1.020099 5.439034 6.149468 5.308310 3.415581 6.686310 5.911649 6.579086 6.801652 2.073844 4.624352 5.134500 3.720587 3.740313 7.446058 6.175184 7.277358 1.757236 0.000000 3.721883 5.343629 3.385144 0.993801 2.419067 4.536627 3.440939 6.529230 3.871788 3.265191 5.264403 4.781312 4.414428 6.029238 5.677311 1.976579 5.155327 2.690188 5.910843 5.503053 5.217232 4.514619 7.108904 6.573704 7.153103 7.045171 0.000000 C9H10N2O5S 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 0 248.17169999999987 AuxInfo=1/0/N:15,14,13,11,12,10,9,17,16,8,7,6,4,5,2,3,1/E:(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,12.1,14.1,15.1,16.1/rA:27SO1O1OO1O1NNC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:s1;s1;;;;s1;;s1;s9;s9;s7;s10;s11;s13s14;s4s5s10;s6s8s12;s7;s11;s12;s12;s13;s14;s15;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5321928 0.3443020 0.3096514 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40856 LenC2= 7262 LenP2D= 23520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.31D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 27 MxSgA2= 27. 1 Closed 1 0 1 -1230.70879473230 -1229.79713291843 0.911661813866 -1230.92375470069 -1.126621782259 -1231.08185674132 -0.158102040636 -1231.28480436762 -0.202947626298 -1231.38494092429 -0.100136556668 -1231.40459332156 -0.019652397269 -1231.40960949921 -0.005016177649 -1231.41083404561 -0.001224546403 -1231.41088175413 -0.000047708515 -1231.41089625091 -0.000014496781 -1231.41089875980 -0.000002508893 -1231.41095894338 -0.000060183577 -1231.41095942280 -0.000000479425 -1231.41095924282 0.000000179980 -1231.41095954012 -0.000000297294 -1231.41095956179 -0.000000021675 -1231.41095956341 -0.000000001622 -1231.41095956380 -0.000000000381 -1231.41095956389 -0.000000000094 -1231.41095956389 -0.000000000003 -1231.41095956394 -0.000000000045 -1231.41095956 22 1.226608799397e+03 -5.691187760305e+03 1.835894419728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 402653184 MDV= 208439718 LenX= 208439718 LenY= 208400073 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022943. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.04D-14 1.19D-09 XBig12= 3.88D+02 8.81D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.04D-14 1.19D-09 XBig12= 2.14D+02 2.34D+00. 81 vectors produced by pass 2 Test12= 1.04D-14 1.19D-09 XBig12= 5.74D-01 8.65D-02. 81 vectors produced by pass 3 Test12= 1.04D-14 1.19D-09 XBig12= 5.39D-04 2.00D-03. 71 vectors produced by pass 4 Test12= 1.04D-14 1.19D-09 XBig12= 1.27D-07 3.15D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.19D-09 XBig12= 1.36D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.19D-09 XBig12= 2.27D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.793 -9.045 162.834 18.566 12.426 115.441 368.702 8.168 349.393 70.655 47.546 244.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1683.300S 2017-08-31T06:21:33.000+02:00 -88.30262 -18.83085 -18.78370 -18.76734 -18.76570 -18.75667 -14.04464 -14.03277 -10.05986 -10.02507 -9.97577 -9.96455 -9.95573 -9.94426 -9.94346 -9.94199 -9.94049 -7.89314 -5.91294 -5.91109 -5.91073 -1.03589 -0.97843 -0.96784 -0.95582 -0.88271 -0.85067 -0.83768 -0.82104 -0.73224 -0.72251 -0.67490 -0.63562 -0.61940 -0.57151 -0.56459 -0.55306 -0.51863 -0.51394 -0.48030 -0.46237 -0.44963 -0.44729 -0.43918 -0.43088 -0.42220 -0.41481 -0.40818 -0.40057 -0.39113 -0.36882 -0.36170 -0.36075 -0.35358 -0.34256 -0.34119 -0.29694 -0.27406 -0.26647 -0.25952 -0.25321 -0.25153 -0.24860 -0.23905 -0.23693 -0.23402 -0.22091 -0.11310 -0.09677 -0.07792 -0.04400 -0.03090 -0.02099 -0.01551 0.01176 0.03057 0.03579 0.07901 0.08613 0.09058 0.09832 0.11362 0.12011 0.12591 0.13882 0.14674 0.15323 0.16887 0.17984 0.18294 0.18857 0.19322 0.21144 0.22108 0.23519 0.24921 0.25237 0.26267 0.28033 0.28594 0.31309 0.32111 0.32926 0.33407 0.34294 0.34692 0.35411 0.36418 0.36451 0.36758 0.38089 0.39099 0.39472 0.40116 0.41627 0.42147 0.42878 0.43716 0.44705 0.46895 0.47770 0.48396 0.49208 0.51000 0.52681 0.54287 0.56453 0.56872 0.58387 0.59682 0.60277 0.61409 0.63026 0.63978 0.65713 0.67753 0.68100 0.69262 0.72163 0.72397 0.75296 0.77705 0.78519 0.79874 0.80393 0.81156 0.82377 0.83415 0.84196 0.85034 0.86813 0.88050 0.89971 0.90790 0.92974 0.94079 0.97766 0.98975 1.00965 1.05414 1.06488 1.07977 1.10593 1.13168 1.14592 1.19239 1.20453 1.21927 1.27336 1.32271 1.35968 1.40018 1.44126 1.57822 1.61279 1.66367 1.72057 5.08015 5.11074 5.15360 7.40999 22.23228 22.36854 22.46543 22.54402 22.54618 22.57243 22.64156 22.66105 22.75164 31.41709 31.45255 41.41045 41.45268 41.45781 41.52333 41.53565 191.65125 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 S O O O O O N N C C C C C C C C C H H H H H H H H H H 0.966315 -0.558199 -0.504682 -0.458728 -0.226235 -0.270624 -0.462507 -0.598950 -0.182121 0.338175 -0.235765 -0.501127 -0.329594 -0.211829 -0.212517 0.143498 0.227535 0.358741 0.306329 0.297111 0.276190 0.278083 0.246061 0.244332 0.325970 0.340600 0.403938 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 S O O O O O N N C C C C C C C C C 0.966315 -0.558199 -0.504682 -0.054790 -0.226235 -0.270624 -0.103766 0.067619 -0.182121 0.338175 0.070565 0.072174 -0.051510 0.034233 0.031815 0.143498 0.227535 0.00000 1.39461695e+00 2.12584926e+00 -1.06876794e+00 1.79793214e+02 -9.04532644e+00 1.62833731e+02 1.85661547e+01 1.24264688e+01 1.15440973e+02 -19.5063 -11.0314 -8.1476 -0.0007 0.0011 0.0017 10.4784 17.6939 23.5222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.3787 17.4699 23.2453 51.8895 76.6013 110.7586 139.1551 148.4881 172.1821 202.7117 225.7359 248.2915 254.9451 270.3484 293.6510 352.6975 370.0649 389.8651 415.9924 447.6182 461.2610 466.7908 503.5138 528.7296 536.7122 559.0361 597.1634 611.3219 634.8902 638.7731 678.6383 744.3442 755.0799 766.6513 790.7000 798.4790 861.6240 907.7889 948.0893 976.2175 985.2254 987.6692 1009.8499 1016.5646 1055.4580 1057.3309 1102.4766 1117.2879 1170.4904 1175.3435 1210.6829 1258.5230 1259.5125 1307.2845 1338.5246 1376.4398 1380.5794 1422.1227 1424.8133 1456.2893 1566.4017 1600.8603 1603.4189 1649.4468 1652.1972 2972.6060 3025.6861 3142.0358 3151.3271 3161.1234 3175.6935 3337.6160 3515.0944 3543.1393 3666.7656 8.4842 7.0612 4.6370 6.5233 7.5106 4.7368 5.8533 7.8992 7.1804 4.6536 6.2194 6.5751 6.3910 3.6735 7.6513 4.2490 7.1560 6.2391 3.7326 4.4406 1.9878 3.4672 4.5797 4.1143 1.2603 1.6092 3.5557 4.1946 1.4713 5.6449 4.4526 2.9614 4.3868 2.9554 1.5193 7.7731 2.3276 1.3721 10.4596 2.6873 1.4827 4.1835 1.3606 4.5112 2.1387 2.0625 3.7631 1.7780 1.5296 1.0883 1.0879 1.3816 1.3551 2.1412 2.2157 1.7371 6.9204 1.6984 1.2883 2.5550 6.0169 1.5259 6.4391 3.4965 7.7433 1.0594 1.1004 1.0864 1.0900 1.0945 1.1008 1.0741 1.0449 1.0643 1.1044 0.0012 0.0013 0.0015 0.0103 0.0260 0.0342 0.0668 0.1026 0.1254 0.1127 0.1867 0.2388 0.2447 0.1582 0.3887 0.3114 0.5774 0.5587 0.3806 0.5242 0.2492 0.4451 0.6841 0.6777 0.2139 0.2963 0.7471 0.9236 0.3494 1.3571 1.2082 0.9667 1.4736 1.0234 0.5597 2.9199 1.0181 0.6662 5.5394 1.5089 0.8480 2.4045 0.8175 2.7467 1.4037 1.3585 2.6948 1.3077 1.2347 0.8858 0.9395 1.2893 1.2666 2.1560 2.3389 1.9391 7.7715 2.0238 1.5409 3.1926 8.6982 2.3039 9.7537 5.6048 12.4537 5.5154 5.9352 6.3194 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