Gaussian 09 GINC-KIMIK2029 CBGUSER 000278900 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.2311999999999 0 1 AuxInfo=1/0/N:15,14,11,12,13,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24SSOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s2s7;s6s7;s9;s2s8;s6s11;s10;s13;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26046.inp" -scrdir="/scratch/" chk=000278900.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 3 6 6 7 7 7 8 9 10 11 11 12 13 14 14 14 15 15 15 3 4 5 8 9 12 24 10 13 8 9 10 12 11 14 13 16 17 15 18 19 20 21 22 23 1.6909 1.4335 1.4437 1.7151 1.748 1.7402 0.971 1.3566 1.3709 1.4492 1.4175 1.4294 1.3589 1.3881 1.4842 1.4059 1.0856 1.0875 1.4909 1.1036 1.1083 1.1052 1.0994 1.0996 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 10 8 8 9 1 1 7 2 2 7 6 6 7 9 9 13 2 2 8 6 6 11 10 10 10 18 18 19 13 13 13 21 21 22 1 1 1 1 1 1 2 3 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 14 14 14 15 15 15 15 15 15 4 5 8 5 8 8 12 24 13 9 10 10 7 12 12 7 11 11 7 14 14 13 16 16 8 17 17 11 15 15 18 19 20 19 20 20 21 22 23 22 23 23 106.2364 102.9966 101.919 120.5395 112.7862 110.0564 92.5618 115.5123 121.0737 111.4063 132.0776 116.5144 125.9712 120.0018 114.0225 110.4042 126.4074 123.1881 120.6169 115.8138 123.5682 116.5214 122.249 121.2295 111.6004 120.7041 127.6955 122.0791 116.6339 121.2868 112.1376 112.1291 112.0583 106.2483 106.4913 107.3886 111.4603 111.3961 111.8862 107.8247 107.0304 106.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 3 4 4 5 5 12 12 9 9 13 13 10 10 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 2 2 7 7 6 6 6 7 7 7 9 9 16 16 6 6 6 11 11 11 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 3 3 3 8 8 8 8 8 8 9 9 12 12 10 10 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 24 24 24 7 12 7 12 7 12 7 11 8 17 7 14 11 15 1 12 1 12 2 11 2 11 6 14 6 14 2 17 2 17 13 16 13 16 18 19 20 18 19 20 6 15 6 15 21 22 23 21 22 23 107.7563 -19.8598 -133.9664 -62.8935 117.928 50.5985 -128.58 -171.6622 9.1592 0.1607 179.9843 0.2821 -179.6885 -0.2643 179.3741 -0.4073 179.7483 -178.4428 0.7784 2.0616 -178.7173 -0.5375 179.6321 179.0442 -0.7862 -179.6976 0.693 0.8271 -178.7823 178.6208 -1.4111 -0.6514 179.3168 -179.6322 0.3394 0.1703 -179.858 -0.1287 119.3121 -119.8324 179.4979 -61.0614 59.7942 0.4497 -179.7131 -179.5223 0.3149 120.0076 -119.5094 0.2019 -59.8381 60.6449 -179.6438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 6127 LenP2D= 20068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.09D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00144 0.00206 0.00937 0.01571 0.01696 0.01747 0.01997 0.02050 0.02137 0.02183 0.02311 0.02479 0.02554 0.03477 0.06788 0.07364 0.07450 0.07487 0.09410 0.10386 0.11155 0.14154 0.15075 0.15504 0.15864 0.15992 0.16001 0.16121 0.16187 0.16285 0.16512 0.16648 0.20754 0.23328 0.23788 0.24280 0.24981 0.25129 0.25281 0.25730 0.26465 0.28516 0.30712 0.32631 0.33148 0.33274 0.33326 0.33376 0.33533 0.33751 0.33890 0.34332 0.35103 0.35383 0.37900 0.39320 0.44215 0.45926 0.49225 0.51731 0.52093 0.52937 0.55915 0.63970 0.99274 RFO step: Lambda=-6.05678440D-08. 1 2 0.00048383 0.00000020 0.00000018 0.00000008 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 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 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 3.51833 3.05386 3.05879 3.52445 3.43611 3.37622 1.89313 2.57119 2.60075 2.74930 2.70991 2.72310 2.59861 2.65501 2.85151 2.66925 2.06543 2.05733 2.85602 2.07829 2.08747 2.08863 2.08358 2.08771 2.08744 1.90383 1.89415 1.68144 2.06996 1.98184 1.89136 1.56627 1.87174 2.11780 1.90469 2.33902 2.03934 2.25673 1.99057 2.03485 1.96650 2.18546 2.13121 2.10466 2.02608 2.15239 2.04338 2.13049 2.10932 1.95244 2.10792 2.22283 2.12974 2.02379 2.12964 1.89259 1.94933 1.93835 1.91076 1.91233 1.86025 1.95333 1.92190 1.92238 1.89956 1.90118 1.86305 1.11573 -1.16282 -3.11435 -1.19399 1.99874 0.79622 -2.29423 3.13534 0.04489 0.00415 3.14080 0.00012 3.14006 -0.00717 3.12261 -0.01100 3.13493 -3.08191 0.00746 0.07846 -3.11535 -0.00703 3.13933 3.11942 -0.01741 -3.14079 0.01349 0.02069 -3.10821 3.09291 -0.04690 -0.00443 3.13894 -3.13549 0.00655 0.00072 -3.14043 -0.02379 2.08320 -2.12592 3.10564 -1.07056 1.00351 0.01401 -3.13218 -3.12802 0.00897 3.13114 -1.03671 1.01342 -0.00612 2.10922 -2.12384 -0.00003 0.00004 0.00001 -0.00006 -0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00007 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00010 0.00004 0.00002 -0.00012 0.00000 -0.00003 -0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00006 0.00008 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00006 0.00007 -0.00003 -0.00004 -0.00046 -0.00045 -0.00049 0.00026 0.00014 0.00023 0.00011 0.00016 0.00004 -0.00013 -0.00007 0.00010 0.00011 0.00006 0.00001 0.00002 0.00002 -0.00018 -0.00005 -0.00017 -0.00004 0.00012 0.00007 0.00011 0.00006 -0.00011 -0.00006 -0.00010 -0.00005 0.00006 0.00005 -0.00005 -0.00006 -0.00005 -0.00001 0.00001 0.00005 0.00016 0.00021 0.00020 0.00011 0.00017 0.00015 -0.00006 -0.00005 -0.00009 -0.00009 0.00124 0.00129 0.00125 0.00124 0.00129 0.00125 -0.00020 0.00009 0.00003 -0.00016 -0.00016 -0.00004 -0.00005 0.00004 -0.00004 0.00000 0.00007 -0.00010 0.00000 -0.00003 -0.00006 0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00004 -0.00030 0.00008 0.00029 0.00005 -0.00001 -0.00006 0.00004 -0.00019 0.00005 -0.00001 -0.00006 0.00007 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00007 -0.00002 0.00010 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00010 -0.00010 0.00001 -0.00008 0.00010 -0.00010 -0.00001 0.00008 0.00012 -0.00007 0.00003 0.00008 -0.00008 -0.00009 -0.00093 -0.00083 -0.00090 0.00070 0.00056 0.00051 0.00037 0.00051 0.00037 0.00035 0.00027 -0.00022 -0.00003 0.00005 0.00038 0.00031 -0.00002 0.00007 0.00021 -0.00080 -0.00066 -0.00038 -0.00030 0.00033 0.00040 0.00054 0.00018 -0.00039 -0.00074 0.00017 -0.00003 0.00005 -0.00016 0.00001 -0.00010 -0.00008 -0.00018 -0.00017 -0.00034 -0.00023 0.00018 0.00001 0.00012 -0.00029 0.00007 -0.00018 0.00017 -0.00081 -0.00068 -0.00082 -0.00114 -0.00101 -0.00115 -0.00011 0.00013 0.00005 -0.00028 -0.00016 -0.00007 -0.00006 0.00006 -0.00007 0.00004 0.00007 -0.00012 0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00035 0.00014 0.00037 0.00004 -0.00006 -0.00008 0.00003 -0.00020 0.00007 -0.00002 -0.00006 0.00009 0.00007 -0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00009 -0.00003 0.00012 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00008 -0.00008 -0.00001 -0.00005 0.00007 -0.00006 -0.00001 0.00007 0.00010 -0.00011 0.00009 0.00015 -0.00011 -0.00013 -0.00139 -0.00128 -0.00139 0.00096 0.00070 0.00074 0.00048 0.00067 0.00041 0.00022 0.00020 -0.00013 0.00008 0.00010 0.00039 0.00033 -0.00001 -0.00010 0.00016 -0.00096 -0.00070 -0.00025 -0.00023 0.00044 0.00046 0.00043 0.00012 -0.00048 -0.00079 0.00023 0.00001 0.00000 -0.00022 -0.00004 -0.00011 -0.00007 -0.00014 -0.00001 -0.00012 -0.00003 0.00029 0.00017 0.00027 -0.00034 0.00001 -0.00027 0.00008 0.00043 0.00061 0.00044 0.00009 0.00027 0.00010 3.51822 3.05399 3.05885 3.52417 3.43596 3.37616 1.89307 2.57126 2.60068 2.74933 2.70998 2.72298 2.59862 2.65499 2.85147 2.66929 2.06543 2.05732 2.85600 2.07831 2.08748 2.08861 2.08359 2.08773 2.08741 1.90348 1.89430 1.68181 2.07000 1.98178 1.89128 1.56630 1.87154 2.11787 1.90467 2.33896 2.03943 2.25681 1.99055 2.03481 1.96651 2.18549 2.13117 2.10457 2.02605 2.15251 2.04336 2.13053 2.10929 1.95246 2.10790 2.22282 2.12974 2.02388 2.12956 1.89257 1.94928 1.93842 1.91070 1.91231 1.86031 1.95343 1.92179 1.92247 1.89971 1.90107 1.86292 1.11435 -1.16411 -3.11573 -1.19304 1.99943 0.79696 -2.29375 3.13602 0.04530 0.00437 3.14100 -0.00001 3.14014 -0.00707 3.12300 -0.01067 3.13493 -3.08202 0.00762 0.07750 -3.11605 -0.00728 3.13910 3.11986 -0.01694 -3.14037 0.01361 0.02021 -3.10900 3.09315 -0.04689 -0.00443 3.13872 -3.13553 0.00644 0.00065 -3.14056 -0.02380 2.08307 -2.12595 3.10593 -1.07039 1.00378 0.01367 -3.13217 -3.12829 0.00906 3.13157 -1.03610 1.01385 -0.00602 2.10949 -2.12374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000015 0.002330 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054012e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 6 6 7 7 7 8 9 10 11 11 12 13 14 14 14 15 15 15 3 4 5 8 9 12 24 10 13 8 9 10 12 11 14 13 16 17 15 18 19 20 21 22 23 1.8618 1.616 1.6186 1.8651 1.8183 1.7866 1.0018 1.3606 1.3763 1.4549 1.434 1.441 1.3751 1.405 1.509 1.4125 1.093 1.0887 1.5113 1.0998 1.1046 1.1053 1.1026 1.1048 1.1046 -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 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 3 3 3 4 4 5 9 1 10 8 8 9 1 1 7 2 2 7 6 6 7 9 9 13 2 2 8 6 6 11 10 10 10 18 18 19 13 13 13 21 21 22 1 1 1 1 1 1 2 3 6 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 8 3 3 4 4 5 5 12 12 9 9 13 13 10 10 9 9 10 10 8 8 10 10 8 8 9 9 1 1 7 7 2 2 7 7 6 6 6 7 7 7 9 9 16 16 6 6 6 11 11 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 3 3 3 8 8 8 8 8 8 9 9 12 12 10 10 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 24 24 24 7 12 7 12 7 12 7 11 8 17 7 14 11 15 1 12 1 12 2 11 2 11 6 14 6 14 2 17 2 17 13 16 13 16 18 19 20 18 19 20 6 15 6 15 21 22 23 21 22 63.9268 -66.6249 -178.4389 -68.4108 114.5193 45.6203 -131.4496 179.642 2.5721 0.2377 179.9547 0.0067 179.9123 -0.4111 178.9125 -0.6301 179.6183 -176.5806 0.4273 4.4957 -178.4965 -0.4028 179.8702 178.7298 -0.9973 -179.9543 0.7728 1.1854 -178.0875 177.2109 -2.6871 -0.2539 179.8481 -179.6505 0.3752 0.0412 -179.9331 -1.363 119.3585 -121.8063 177.94 -61.3385 57.4968 0.8029 -179.4606 -179.2224 0.5141 179.4011 -59.3992 58.0647 -0.3504 120.8492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.2311999999999 AuxInfo=1/0/N:15,14,11,12,13,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24SSOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s2s7;s6s7;s9;s2s8;s6s11;s10;s13;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.218077 0.000000 1.690879 5.006969 0.000000 1.433539 5.085072 2.503913 0.000000 1.443701 4.636568 2.457911 2.498514 0.000000 4.781499 4.491991 4.762323 4.768670 6.126873 0.000000 2.821635 2.606249 3.293139 3.301266 3.966701 2.420465 0.000000 1.715056 2.572203 2.645438 2.626948 2.593064 3.819555 1.449243 0.000000 4.021829 1.747995 4.545198 4.599912 4.936050 2.755018 1.417507 2.368373 0.000000 3.430434 3.951333 3.496357 3.479776 4.794286 1.356577 1.429407 2.630582 2.421075 0.000000 5.264822 2.804025 5.617556 5.678560 6.279808 2.429672 2.467850 3.691708 1.388101 2.817954 0.000000 2.668102 1.740250 3.670700 3.711143 2.902237 4.747038 2.355925 1.358905 2.521089 3.750059 3.895579 0.000000 5.535974 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74091 1.22755 0.97519 1.00572 1.16245 0.37768 1.80108 1.80015 1.79798 0.20746 0.20764 0.20867 0.76738 0.75403 0.72075 0.37753 0.32636 0.39911 0.74104 1.22734 0.97788 1.00654 1.09657 0.83154 1.79109 1.79924 1.80680 0.21124 0.20961 0.20905 0.61556 0.72542 0.81323 0.28541 0.47265 0.82417 1.13233 0.85949 0.93666 0.93495 1.15124 1.26230 1.04904 0.43850 0.52346 0.34594 1.13254 0.85901 0.96173 1.01886 1.25181 1.08530 1.07608 0.45487 0.33680 0.32944 1.13252 0.85904 0.95757 1.01243 1.04846 1.15006 1.21934 0.32586 0.39900 0.45788 1.15977 0.83026 0.89044 0.74999 0.95692 1.13350 0.83859 -0.06025 0.26365 0.28951 1.17425 0.81377 0.74747 0.41253 0.87523 0.92946 0.83675 -0.23870 -0.14358 0.19322 1.17412 0.81374 0.74220 0.55022 0.88838 0.91366 0.90721 -0.05563 -0.09218 0.23166 1.17431 0.81378 0.74705 0.65315 0.96690 0.85084 0.81989 -0.05975 -0.01697 0.28342 1.17444 0.81382 0.77323 0.33915 0.88494 0.93009 0.73644 0.09766 0.00047 0.19064 1.17426 0.81404 0.74489 0.53160 0.91756 0.93899 0.80520 0.03883 0.13217 0.22122 1.17432 0.81399 0.74756 0.76705 0.91987 0.92432 0.79321 0.16264 0.08728 0.26319 1.17444 0.81404 0.77343 0.33885 0.91709 0.89017 0.74503 -0.08209 0.05829 0.21176 1.17411 0.81426 0.71816 0.74934 0.94442 0.88022 0.94442 0.19485 0.17979 0.23139 1.17416 0.81429 0.72544 0.71630 0.87663 0.94891 0.92696 0.14762 0.26349 0.20330 0.51528 0.22322 0.49935 0.17587 0.50685 0.23656 0.49890 0.22037 0.50031 0.21423 0.50926 0.25840 0.50909 0.25785 0.50517 0.23299 0.47254 0.11838 -2.5317 2.9327 1.7206 4.2392 -100.8288 -100.4028 -103.0980 -4.1381 8.1710 -3.5242 0.6144 1.0404 -1.6548 -4.1381 8.1710 -3.5242 -116.3841 -35.2944 8.9168 -4.2281 -13.4110 31.3031 -2.4936 -19.0156 3.1980 -13.7939 -3253.8564 -1450.7860 -228.4586 -80.1442 108.5592 48.8282 18.3549 28.8382 14.0183 -777.3896 -542.7889 -298.7119 -40.6239 11.0373 0.3629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.2311999999999 AuxInfo=1/0/N:15,14,11,12,13,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24SSOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s2s7;s6s7;s9;s2s8;s6s11;s10;s13;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374328 0.000000 1.861818 5.140870 0.000000 1.616034 5.416053 2.836394 0.000000 1.618643 4.734096 2.828700 2.781346 0.000000 5.013914 4.594551 5.033393 5.064344 6.474664 0.000000 3.005397 2.715298 3.480143 3.593000 4.237184 2.433753 0.000000 1.865058 2.629268 2.776979 2.915233 2.828589 3.847606 1.454865 0.000000 4.179752 1.818312 4.695883 4.892228 5.123159 2.783176 1.434022 2.353828 0.000000 3.661432 4.067078 3.767153 3.778931 5.152801 1.360616 1.441002 2.665822 2.449341 0.000000 5.450971 2.868221 5.801180 5.981926 6.501109 2.439469 2.484389 3.693225 1.404969 2.833254 0.000000 2.731280 1.786620 3.721842 3.958113 2.949546 4.808171 2.407999 1.375124 2.543396 3.816903 3.934152 0.000000 5.754720 4.136840 5.903079 6.009193 7.047421 1.376256 2.810486 4.243993 2.403284 2.386067 1.412506 4.860761 0.000000 3.477962 5.308033 3.310167 3.181275 5.093161 2.435936 2.596626 3.287925 3.868278 1.508954 4.338892 4.635072 3.729773 0.000000 7.236733 5.425588 7.297640 7.390222 8.555744 2.449264 4.319317 5.755288 3.815037 3.727278 2.557942 6.329426 1.511340 4.870648 0.000000 6.366587 3.084987 6.754510 6.969486 7.278175 3.425901 3.483113 4.543112 2.190689 3.925786 1.092979 4.514127 2.184800 5.430184 2.795539 0.000000 2.919231 2.523434 4.003908 4.245139 2.508552 5.873514 3.451460 2.212032 3.610682 4.821415 4.984560 1.088693 5.948069 5.481995 7.411425 5.485436 0.000000 4.555757 6.170261 4.235026 4.111324 6.172382 2.461703 3.473225 4.344023 4.575532 2.129829 4.751645 5.665336 3.837494 1.099786 4.686329 5.808363 6.550450 0.000000 3.145999 5.541146 3.429823 2.385684 4.732970 3.178746 2.942014 3.322663 4.274953 2.174668 4.890403 4.668360 4.400854 1.104643 5.569348 5.969956 5.409215 1.799994 0.000000 3.162585 5.478181 2.459502 3.158300 4.712566 3.187127 2.908041 3.274538 4.232458 2.167279 4.860963 4.605524 4.395641 1.105255 5.578145 5.935735 5.342835 1.801488 1.771661 0.000000 7.875515 5.439264 8.011812 8.148012 9.078385 3.389077 4.881756 6.250449 4.071921 4.555879 2.677544 6.610573 2.178046 5.823415 1.102585 2.457836 7.661440 5.732908 6.494878 6.492568 0.000000 7.577180 6.078211 7.764398 7.500543 8.954316 2.742033 4.785478 6.217312 4.436302 4.036475 3.279539 6.879835 2.157126 5.008623 1.104769 3.563502 7.959129 4.693387 5.568576 5.862660 1.795216 0.000000 7.608900 6.085228 7.401660 7.791882 8.979497 2.733060 4.794291 6.228425 4.444440 4.033290 3.284468 6.889519 2.157365 4.990871 1.104625 3.567281 7.969188 4.653606 5.830568 5.575294 1.796137 1.773109 0.000000 2.361299 6.080793 1.001800 3.030477 3.041577 5.865112 4.427043 3.672741 5.679543 4.603644 6.780406 4.568340 6.819585 3.899408 8.186368 7.746966 4.702776 4.729848 3.882379 2.989854 8.942776 8.605113 8.250731 0.000000 0.7977133 0.3533559 0.2628718 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 33751 LenC2= 6063 LenP2D= 19687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.39D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1423.09497635816 -1423.02948434025 0.065492017909 -1423.41186666821 -0.382382327959 -1420.20436177334 3.207504894871 -1423.32193351107 -3.117571737730 -1423.56037087688 -0.238437365814 -1423.69785567252 -0.137484795638 -1423.70100127053 -0.003145598005 -1423.70274603627 -0.001744765744 -1423.70280571271 -0.000059676435 -1423.70281558142 -0.000009868714 -1423.70281772046 -0.000002139043 -1423.70272305592 0.000094664546 -1423.70272362665 -0.000000570729 -1423.70272337196 0.000000254687 -1423.70272373889 -0.000000366931 -1423.70272374384 -0.000000004954 -1423.70272374435 -0.000000000504 -1423.70272374451 -0.000000000157 -1423.70272374451 -0.000000000008 -1423.70272374452 -0.000000000010 -1423.70272374 21 1.420782239995e+03 -5.910819678456e+03 1.789411264030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.96061058e-01 1.15380521e+00 6.76927491e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.073719604 0.019691982 0.075947129 -0.006481172 0.045188794 -0.001362659 -0.031719702 -0.029470332 0.045000993 -0.005748170 -0.131529930 -0.143471158 0.154525146 0.114634046 0.012632993 -0.004650502 -0.002212914 0.000180772 -0.000500122 -0.013778044 -0.001250364 -0.050365001 0.009497007 0.004140470 0.003981362 -0.008160951 0.000097257 -0.004626211 -0.002256569 0.000124853 -0.006816141 -0.001431431 0.000290467 0.016816901 0.009233918 -0.000233709 0.004306277 -0.003215762 0.000125724 0.007153304 -0.021953676 -0.001448060 -0.013239468 -0.008012070 0.000189961 -0.003804889 0.003756841 -0.000017470 0.000299306 0.000109414 0.000209624 -0.005574038 0.005609703 0.000113010 -0.000449739 0.001634117 0.003984353 0.001518870 0.001960919 -0.002454279 -0.002469471 0.003452711 0.002558001 -0.002471061 0.003227667 -0.002702850 0.004664261 0.001511970 -0.000051452 0.019369864 0.002512590 0.007396393 0.154525146 0.036797876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1423.78590065350 -1423.78598651017 -0.000085856675 -1423.78598502329 0.000001486879 -1423.78609671955 -0.000111696253 -1423.78609668191 0.000000037635 -1423.78609677825 -0.000000096341 -1423.78609693999 -0.000000161737 -1423.78609703422 -0.000000094233 -1423.78609703536 -0.000000001137 -1423.78609703563 -0.000000000268 -1423.78609703561 0.000000000020 -1423.78609703563 -0.000000000018 -1423.78609703564 -0.000000000010 -1423.78609704 13 1.418840456848e+03 -5.807222924032e+03 1.739173859455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -88.337817 -88.157866 -18.816498 -18.797619 -18.795921 -14.007445 -9.989851 -9.979848 -9.979356 -9.972581 -9.965963 -9.962842 -9.937696 -9.903015 -9.886882 -7.927828 -7.759223 -5.947253 -5.946458 -5.945274 -5.781284 -5.776653 -5.770243 -1.017747 -0.932381 -0.912557 -0.888017 -0.847535 -0.759147 -0.734454 -0.726948 -0.665546 -0.660892 -0.636116 -0.573481 -0.557600 -0.536040 -0.511016 -0.490347 -0.462742 -0.449669 -0.431760 -0.423493 -0.411602 -0.403689 -0.393845 -0.383077 -0.380582 -0.367282 -0.364408 -0.351133 -0.339691 -0.335213 -0.321656 -0.297633 -0.291031 -0.283001 -0.278829 -0.269372 -0.260418 -0.258010 -0.228474 -0.216361 -0.135463 -0.103504 -0.077027 -0.070694 -0.048314 -0.031403 -0.013881 0.008743 0.036159 0.037452 0.072641 0.088904 0.102051 0.104888 0.118913 0.141933 0.150196 0.154489 0.165178 0.165332 0.196127 0.196919 0.204004 0.210207 0.230759 0.235528 0.239967 0.248791 0.252387 0.263210 0.272077 0.287699 0.298706 0.301757 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17.477694 17.454187 17.460113 17.471176 2.582832 2.774430 2.870073 1.751178 1.788246 1.804309 1.748505 2.100871 1.955865 1.691624 2.019551 1.573388 1.709385 1.757766 1.678306 2.247944 1.661180 1.788880 1.483932 2.327973 1.002769 1.429644 1.751713 1.581649 1.335603 1.376893 1.487250 1.259359 1.425731 1.633137 1.200402 2.096103 1.965086 1.882308 2.184882 2.291349 1.649674 2.369564 1.458807 1.927340 3.396346 2.013661 2.256071 1.969546 2.329233 2.182220 2.614771 2.818815 2.549507 1.511709 1.960107 1.103004 1.474024 1.175421 1.270980 1.129045 1.220593 1.385582 0.890113 1.280285 1.250651 1.415474 1.272389 1.573338 1.228854 1.335953 1.558420 1.444802 1.437998 1.526663 1.397337 1.415857 1.870253 1.672109 1.848495 1.822134 1.502868 1.563616 2.358523 1.854231 2.386214 2.492334 2.719935 2.125346 2.398361 1.848179 2.480864 1.700064 2.610816 2.013726 2.787342 2.186057 2.703669 2.552864 2.404947 3.020462 2.597392 2.999060 2.735947 2.541587 2.457230 2.378075 2.564961 2.095202 2.647016 2.540971 2.396969 2.271756 2.376658 2.617354 2.507504 2.667976 2.782414 2.722825 2.831705 2.766128 2.852169 2.900167 2.980362 3.175238 2.904305 3.000867 2.834002 2.532196 3.005734 2.779465 2.950000 3.020505 2.953503 2.833439 2.923772 2.735688 3.100367 3.607600 3.290336 4.754370 4.141857 4.821217 13.809331 13.881012 13.836743 13.881296 13.872520 13.869208 29.743606 29.814279 57.408110 57.408943 57.410254 57.411264 57.408688 57.388579 57.387646 57.396061 57.385837 80.069137 105.860556 105.854900 105.852027 495.386054 495.341681 1.418840456848D+03 PT5293.900S 2018-03-21T14:06:08.000+01:00 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 S S O O O N C C C C C C C C C H H H H H H H H H 1.142327 0.355633 -0.633920 -0.506422 -0.562158 -0.052370 0.399608 -0.073383 -0.232606 0.059117 -0.318748 -0.653425 0.158974 -0.830957 -0.797080 0.261506 0.324782 0.256590 0.280730 0.285468 0.232347 0.233063 0.261843 0.409081 0.00000 -14.00745 -9.98985 -9.97985 -9.97936 -9.97258 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74107 1.22732 0.97841 1.00433 1.15488 0.58534 1.79756 1.79681 1.79529 0.20867 0.20863 0.20971 0.71058 0.70101 0.67001 0.43842 0.36477 0.43889 0.74108 1.22728 0.97873 1.00615 1.10079 0.85335 1.79034 1.79713 1.80733 0.21152 0.21025 0.20922 0.60264 0.69365 0.81586 0.31384 0.48372 0.84563 1.13265 0.85920 0.96482 0.95963 1.12899 1.19942 1.01004 0.42683 0.46528 0.41328 1.13289 0.85885 0.98412 1.01695 1.25214 1.02045 0.98228 0.49971 0.38014 0.36128 1.13288 0.85884 0.98445 1.01288 1.01206 1.03011 1.21537 0.38155 0.38592 0.48566 1.15975 0.83029 0.88666 0.76371 0.95522 1.13319 0.84107 -0.07685 0.25655 0.28991 1.17429 0.81383 0.74744 0.44383 0.86836 0.92218 0.83470 -0.26858 -0.18170 0.19584 1.17438 0.81373 0.74064 0.64021 0.82717 0.87969 0.88465 -0.09001 -0.04789 0.24453 1.17442 0.81381 0.74516 0.67275 0.94861 0.82427 0.80739 -0.03554 -0.01834 0.28212 1.17447 0.81386 0.77127 0.36147 0.87946 0.91828 0.73636 0.09779 0.00808 0.19489 1.17431 0.81404 0.74771 0.53999 0.91157 0.93408 0.79600 0.06624 0.13724 0.23065 1.17440 0.81400 0.74982 0.75172 0.90983 0.90804 0.78390 0.18994 0.07090 0.26403 1.17447 0.81404 0.77407 0.35473 0.91080 0.88375 0.74328 -0.08845 0.06869 0.20790 1.17415 0.81427 0.72246 0.73468 0.93848 0.87310 0.94000 0.20736 0.17333 0.22022 1.17419 0.81429 0.72603 0.72114 0.86417 0.93637 0.93521 0.14397 0.21769 0.23228 0.51224 0.22981 0.49719 0.17248 0.50725 0.23834 0.50135 0.22895 0.50251 0.23859 0.51117 0.27004 0.50487 0.24676 0.50494 0.24675 0.47300 0.14245 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 S S O O O N C C C C C C C C C H H H H H H H H H 0.968295 0.311509 -0.560148 -0.488806 -0.499729 -0.039498 0.449827 -0.067107 -0.214666 0.044073 -0.351826 -0.616573 0.156710 -0.798050 -0.765343 0.257950 0.330329 0.254414 0.269703 0.258905 0.218798 0.248376 0.248309 0.384549 0.00000 -1.18298722e+00 6.95220083e-01 5.38746665e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0069 1.7671 1.3694 3.7468 -101.6502 -97.7411 -107.2682 -7.5390 7.0545 -4.0396 0.5696 4.4788 -5.0484 -7.5390 7.0545 -4.0396 -128.5012 -48.5690 -6.4628 -2.2251 -32.2582 28.8898 -16.5379 -25.1421 6.4213 -16.5371 -3501.3275 -1512.2694 -276.5851 -154.9978 123.0713 5.0700 -17.2809 12.3697 -14.9631 -807.7651 -631.9232 -311.2193 -62.3635 29.9302 2.2280 0 -1423.786097 3.627E-9 2.596E-5 0.4235085,3.3298411,-3.7533496,-5.6050829,5.2448397,-3.0033443 C01 [X(C9H9N1O3S2)] -1.1829872 0.6952201 0.5387467 @ -0.000049664 0.000069363 0.000083929 0.000006508 -0.000036426 0.000000357 0.000029095 -0.000030131 -0.000013979 -0.000010108 -0.000038012 -0.000015794 0.000000674 0.000011767 -0.000003542 -0.000015162 0.000023428 -0.000006578 -0.000032672 -0.000026368 0.000054115 0.000044740 -0.000032034 -0.000039426 -0.000007291 0.000033836 -0.000020065 0.000079929 0.000006365 -0.000003101 0.000012061 0.000013807 -0.000014671 -0.000015376 0.000005796 -0.000029374 -0.000019674 -0.000036448 0.000007255 0.000011619 0.000020387 0.000024767 0.000023091 0.000043757 0.000007056 -0.000004404 -0.000005866 0.000002695 -0.000007597 0.000002523 -0.000000204 -0.000000866 -0.000006903 -0.000002558 -0.000007496 -0.000002387 -0.000010452 -0.000005400 -0.000003372 -0.000002451 -0.000009146 -0.000009844 0.000017140 0.000010182 -0.000027473 0.000001984 -0.000010690 -0.000000541 -0.000014297 -0.000022351 0.000024777 -0.000022806 234.2311999999999 AuxInfo=1/0/N:15,14,11,12,13,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24SSOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s2s7;s6s7;s9;s2s8;s6s11;s10;s13;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278900 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.2311999999999 0 1 AuxInfo=1/0/N:15,14,11,12,13,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24SSOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s2s7;s6s7;s9;s2s8;s6s11;s10;s13;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4232.inp" -scrdir="/scratch/" chk=000278900-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 000278900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000118 0.000032 0.011472 0.003483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.837373e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.4224308282 184 420 184 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 234.2311999999999 AuxInfo=1/0/N:15,14,11,12,13,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24SSOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s2s7;s6s7;s9;s2s8;s6s11;s10;s13;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.374328 0.000000 1.861818 5.140870 0.000000 1.616034 5.416053 2.836394 0.000000 1.618644 4.734096 2.828700 2.781347 0.000000 5.013914 4.594551 5.033392 5.064344 6.474665 0.000000 3.005397 2.715299 3.480143 3.593001 4.237185 2.433753 0.000000 1.865058 2.629269 2.776978 2.915233 2.828589 3.847606 1.454865 0.000000 4.179752 1.818313 4.695883 4.892229 5.123159 2.783175 1.434022 2.353828 0.000000 3.661432 4.067079 3.767153 3.778932 5.152802 1.360616 1.441003 2.665823 2.449341 0.000000 5.450971 2.868222 5.801180 5.981926 6.501110 2.439469 2.484389 3.693225 1.404969 2.833254 0.000000 2.731280 1.786620 3.721843 3.958114 2.949546 4.808171 2.407999 1.375124 2.543396 3.816904 3.934152 0.000000 5.754720 4.136841 5.903079 6.009194 7.047422 1.376257 2.810486 4.243993 2.403284 2.386067 1.412506 4.860761 0.000000 3.477962 5.308034 3.310167 3.181275 5.093161 2.435937 2.596627 3.287925 3.868279 1.508955 4.338893 4.635073 3.729774 0.000000 7.236733 5.425588 7.297640 7.390222 8.555745 2.449264 4.319317 5.755289 3.815037 3.727279 2.557942 6.329426 1.511340 4.870649 0.000000 6.366587 3.084987 6.754510 6.969487 7.278175 3.425900 3.483113 4.543112 2.190689 3.925785 1.092979 4.514127 2.184799 5.430184 2.795538 0.000000 2.919231 2.523434 4.003908 4.245139 2.508552 5.873514 3.451460 2.212032 3.610682 4.821416 4.984561 1.088693 5.948069 5.481995 7.411425 5.485436 0.000000 4.555757 6.170261 4.235026 4.111324 6.172383 2.461702 3.473225 4.344022 4.575531 2.129828 4.751645 5.665336 3.837494 1.099786 4.686329 5.808362 6.550449 0.000000 3.145999 5.541146 3.429823 2.385683 4.732971 3.178747 2.942014 3.322662 4.274953 2.174668 4.890403 4.668360 4.400855 1.104643 5.569348 5.969955 5.409215 1.799995 0.000000 3.162585 5.478181 2.459501 3.158300 4.712567 3.187127 2.908041 3.274537 4.232458 2.167278 4.860963 4.605524 4.395641 1.105254 5.578145 5.935734 5.342835 1.801488 1.771661 0.000000 7.875515 5.439264 8.011811 8.148013 9.078386 3.389077 4.881755 6.250449 4.071921 4.555879 2.677544 6.610573 2.178046 5.823416 1.102585 2.457836 7.661440 5.732908 6.494878 6.492568 0.000000 7.577179 6.078212 7.764397 7.500543 8.954316 2.742032 4.785478 6.217312 4.436302 4.036474 3.279539 6.879835 2.157125 5.008623 1.104769 3.563502 7.959129 4.693386 5.568576 5.862659 1.795217 0.000000 7.608900 6.085228 7.401660 7.791883 8.979497 2.733060 4.794290 6.228425 4.444440 4.033289 3.284468 6.889520 2.157365 4.990871 1.104625 3.567281 7.969188 4.653605 5.830568 5.575293 1.796138 1.773109 0.000000 2.361299 6.080794 1.001800 3.030477 3.041578 5.865112 4.427043 3.672741 5.679543 4.603645 6.780406 4.568341 6.819586 3.899408 8.186368 7.746966 4.702776 4.729848 3.882379 2.989854 8.942777 8.605113 8.250731 0.000000 C9H9NO3S2 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 0 234.2311999999999 AuxInfo=1/0/N:15,14,11,12,13,10,9,8,7,6,3,4,5,2,1/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:24SSOO1O1N2C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;s1;s1;s1;;;s1s7;s2s7;s6s7;s9;s2s8;s6s11;s10;s13;s11;s12;s14;s14;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7977132 0.3533559 0.2628717 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= 6786 NPrTT= 33751 LenC2= 6063 LenP2D= 19687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.39D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 180 180 180 180 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1423.12943220516 -1422.53536780603 0.594064399123 -1422.92150367771 -0.386135871676 -1422.16031760312 0.761186074589 -1423.68116204569 -1.520844442574 -1423.59042977967 0.090732266024 -1423.71871896117 -0.128289181499 -1423.78049122404 -0.061772262875 -1423.78372582749 -0.003234603442 -1423.78579074544 -0.002064917952 -1423.78595321222 -0.000162466787 -1423.78596210128 -0.000008889052 -1423.78596580261 -0.000003701331 -1423.78611566884 -0.000149866234 -1423.78611501235 0.000000656491 -1423.78611570024 -0.000000687887 -1423.78611589397 -0.000000193731 -1423.78611602209 -0.000000128121 -1423.78611602908 -0.000000006989 -1423.78611603020 -0.000000001125 -1423.78611603035 -0.000000000143 -1423.78611603034 0.000000000008 -1423.78611603 22 1.418840322756e+03 -5.807222459151e+03 1.739173589537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.02D-14 1.33D-09 XBig12= 5.27D+02 1.29D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.02D-14 1.33D-09 XBig12= 2.15D+02 1.97D+00. 72 vectors produced by pass 2 Test12= 1.02D-14 1.33D-09 XBig12= 1.58D+00 1.55D-01. 72 vectors produced by pass 3 Test12= 1.02D-14 1.33D-09 XBig12= 1.75D-03 7.78D-03. 61 vectors produced by pass 4 Test12= 1.02D-14 1.33D-09 XBig12= 4.64D-07 5.85D-05. 15 vectors produced by pass 5 Test12= 1.02D-14 1.33D-09 XBig12= 4.96D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.33D-09 XBig12= 9.93D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 367 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.123 5.664 175.346 -0.195 0.724 85.711 408.048 37.810 439.983 -9.240 17.738 192.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.800S 2018-03-21T14:11:08.000+01:00 -88.33782 -88.15787 -18.81650 -18.79762 -18.79592 -14.00745 -9.98986 -9.97985 -9.97936 -9.97258 -9.96597 -9.96285 -9.93770 -9.90302 -9.88688 -7.92783 -7.75922 -5.94726 -5.94646 -5.94528 -5.78129 -5.77665 -5.77025 -1.01775 -0.93238 -0.91256 -0.88802 -0.84754 -0.75915 -0.73446 -0.72695 -0.66555 -0.66089 -0.63612 -0.57348 -0.55760 -0.53604 -0.51102 -0.49035 -0.46274 -0.44967 -0.43176 -0.42349 -0.41161 -0.40369 -0.39385 -0.38308 -0.38058 -0.36728 -0.36441 -0.35113 -0.33969 -0.33521 -0.32166 -0.29763 -0.29103 -0.28300 -0.27883 -0.26937 -0.26042 -0.25801 -0.22847 -0.21636 -0.13546 -0.10351 -0.07703 -0.07070 -0.04832 -0.03141 -0.01388 0.00874 0.03616 0.03745 0.07264 0.08890 0.10205 0.10489 0.11891 0.14193 0.15019 0.15449 0.16517 0.16533 0.19612 0.19691 0.20400 0.21020 0.23075 0.23551 0.23997 0.24879 0.25238 0.26321 0.27208 0.28767 0.29870 0.30174 0.32926 0.33512 0.34462 0.35441 0.36104 0.36611 0.37307 0.38553 0.39638 0.40096 0.41225 0.42004 0.43851 0.44610 0.46587 0.48094 0.48973 0.51690 0.52614 0.53558 0.55336 0.55530 0.56287 0.58190 0.59498 0.61615 0.63685 0.64635 0.65363 0.66637 0.71999 0.73424 0.73674 0.74552 0.76338 0.76708 0.78705 0.79909 0.81347 0.83835 0.85532 0.88364 0.90022 0.92580 0.94658 0.95460 0.99312 1.02767 1.05446 1.05759 1.07203 1.08937 1.11689 1.12402 1.16691 1.19706 1.24275 1.26356 1.30527 1.31782 1.33311 1.39428 1.43277 1.59497 5.00742 5.03513 5.05261 5.07300 5.09418 5.19182 7.34711 7.43875 22.29516 22.46886 22.52331 22.56103 22.62470 22.63067 22.66581 22.68826 22.73388 31.53303 41.34290 41.39707 41.44247 191.58815 191.70561 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 S S O O O N C C C C C C C C C H H H H H H H H H 0.968261 0.311522 -0.560133 -0.488797 -0.499716 -0.039451 0.449849 -0.067165 -0.214701 0.044002 -0.351752 -0.616518 0.156634 -0.798046 -0.765305 0.257950 0.330320 0.254411 0.269702 0.258909 0.218794 0.248372 0.248307 0.384552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S S O O O N C C C C C C C C C 0.968261 0.311522 -0.175581 -0.488797 -0.499716 -0.039451 0.449849 -0.067165 -0.214701 0.044002 -0.093801 -0.286198 0.156634 -0.015025 -0.049833 0.00000 -1.20170079e+00 6.61507857e-01 5.39578923e-01 2.13122582e+02 5.66394739e+00 1.75345708e+02 -1.95153500e-01 7.24207085e-01 8.57106307e+01 -10.0092 -0.0032 -0.0032 -0.0021 3.5670 8.2242 45.7128 74.2311 79.4038 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7063 74.2111 79.3964 124.9344 130.3112 155.7127 166.0341 186.3951 209.7463 220.5595 225.1965 265.1674 277.1106 285.6811 300.6721 333.2229 343.0809 391.8557 423.1492 491.3495 508.0802 538.6482 544.6735 553.2347 565.4538 628.0324 662.7974 773.1034 790.8207 815.8973 818.0993 830.6521 857.4538 888.6008 951.2520 962.4073 982.9344 1039.7887 1043.1843 1051.5789 1056.1098 1122.3506 1154.9058 1269.6403 1275.2036 1307.6241 1360.2252 1397.3662 1405.8591 1410.0221 1453.2038 1460.2092 1464.2504 1469.5645 1491.7600 1531.7512 1566.9445 2992.3430 2992.5237 3073.3877 3078.5090 3103.3421 3126.7578 3164.3558 3235.3987 3475.7605 5.0069 3.4243 1.2611 6.7080 4.0983 2.2776 1.7433 1.8305 3.9781 3.3276 4.4186 7.5821 3.1157 2.9182 4.2739 9.2802 8.2492 7.7712 10.3828 6.3704 6.4450 5.6906 3.9575 5.1426 5.5196 4.9285 6.5170 5.2786 6.5483 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