Gaussian 09 GINC-KIMIK2077 CBGUSER 000205855 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 239.1246609999999 0 1 AuxInfo=1/0/N:12,13,9,10,14,15,11,8,7,3,4,6,5,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.2,14.4,15.1/rA:28S1P4OOOON2NCCC3CCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3;s4;s5s7;s9;s10;s11;s6s8s14;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14364.inp" -scrdir="/scratch/" chk=000205855.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205855 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 2 3 4 5 9 10 11 7 15 11 15 27 28 12 16 17 13 18 19 14 20 21 22 23 24 25 15 26 1.8927 1.6347 1.6228 1.7218 1.4696 1.4679 1.3474 1.4028 1.4148 1.3563 1.3806 1.0135 1.0125 1.5162 1.1069 1.1076 1.5143 1.1082 1.1107 1.4347 1.0955 1.0991 1.0999 1.0973 1.0998 1.0998 1.3836 1.0687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 3 3 4 2 2 2 7 6 15 15 27 3 3 3 12 12 16 4 4 4 13 13 18 5 5 7 9 9 9 20 20 21 10 10 10 23 23 24 11 11 15 6 6 8 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 9 10 11 15 11 27 28 28 12 16 17 16 17 17 13 18 19 18 19 19 7 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 8 14 14 118.1767 123.6153 113.7916 97.7825 94.4719 104.1279 116.3304 118.1543 110.5685 107.0976 106.7564 117.0687 116.9762 114.2532 102.4915 108.823 109.6205 112.2331 112.1943 111.0824 110.0686 111.3318 99.2252 113.5041 112.5078 109.3363 120.279 127.5609 112.16 111.5327 111.1984 111.0021 108.2906 108.2698 106.3467 111.0188 111.3917 112.818 107.2139 106.8143 107.2873 103.2985 126.4865 130.2003 114.5213 110.686 134.6558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 7 7 6 6 27 27 28 28 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 7 7 11 11 26 26 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 11 11 7 15 15 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 10 10 10 11 11 11 12 16 17 13 18 19 7 14 11 8 14 5 14 6 14 6 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 26 15 26 6 8 6 8 -48.0131 176.9882 72.0489 5.1838 136.7237 -126.6409 -65.0023 171.4862 72.2939 178.57 -62.4198 59.2471 -82.1565 44.6055 159.6644 -7.5384 172.5665 0.3553 175.9784 -0.4035 179.8946 -0.1951 16.3921 -168.3686 157.446 -27.3147 178.078 -60.9312 57.2494 61.4902 -177.5191 -59.3385 -64.4165 56.5743 174.7549 -156.2383 -36.8315 83.9029 78.2265 -162.3666 -41.6322 -46.5969 72.81 -166.4556 179.8543 1.1368 -0.0479 -178.7654 0.2754 -175.0951 178.9254 3.5549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 168 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6900 LenP2D= 21374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.55D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00377 0.00417 0.00553 0.00765 0.00973 0.01389 0.01881 0.02009 0.02083 0.02264 0.02392 0.02945 0.03357 0.04618 0.05022 0.05571 0.05581 0.05654 0.05681 0.05820 0.05847 0.05997 0.11050 0.11677 0.11907 0.13226 0.13373 0.14052 0.15731 0.15946 0.15991 0.16000 0.16004 0.16012 0.16023 0.16032 0.16239 0.16648 0.18999 0.19955 0.21129 0.21869 0.22558 0.24078 0.24724 0.24967 0.25504 0.28352 0.30254 0.30817 0.30961 0.32515 0.32598 0.32867 0.32906 0.32979 0.33697 0.33710 0.33743 0.33876 0.33995 0.34188 0.35642 0.36551 0.37558 0.38753 0.40088 0.42546 0.43702 0.45383 0.45471 0.46242 0.47890 0.48450 0.50368 0.54120 0.59607 RFO step: Lambda=-7.20094632D-08. 1 2 0.00098584 0.00000096 0.00000075 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.89026 3.23399 3.22493 3.41001 2.82923 2.84680 2.60976 2.81004 2.65013 2.56618 2.59153 1.92136 1.91761 2.88146 2.08880 2.09236 2.88635 2.08661 2.08299 2.70342 2.08961 2.08406 2.08422 2.09141 2.08536 2.08489 2.63229 2.04964 2.08587 2.11466 1.99703 1.68470 1.66407 1.84355 2.06214 2.09541 2.10270 1.88580 1.79534 2.09047 2.10462 2.08799 1.84476 1.89033 1.90155 1.95697 1.95736 1.91007 1.92861 1.90533 1.78267 1.97728 1.96034 1.89920 2.11287 2.16611 2.00398 1.91443 1.93256 1.93092 1.89613 1.89433 1.89464 1.90740 1.93461 1.93890 1.89021 1.88910 1.90241 1.81378 2.21592 2.25347 2.01772 1.92583 2.33963 -0.87680 3.11047 1.25273 0.46577 2.74229 -1.84039 -1.08542 3.00106 1.28505 2.98842 -1.19449 0.88180 -1.60153 0.58415 2.59286 -0.34723 2.81845 0.00910 3.13538 -0.00782 -3.12716 -0.00754 0.01899 -3.12050 -3.13794 0.00575 3.12689 -1.06378 1.03762 1.07076 -3.11990 -1.01850 -1.08645 1.00608 3.10748 -3.02641 -0.94442 1.17352 1.11247 -3.08872 -0.97079 -1.04825 1.03374 -3.13151 3.12199 -0.02517 0.00313 3.13915 0.00322 -3.14040 -3.13264 0.00693 -0.00007 0.00000 -0.00004 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00022 -0.00006 -0.00017 0.00001 -0.00003 -0.00008 0.00001 -0.00007 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00005 0.00005 0.00008 -0.00022 0.00009 0.00000 0.00009 0.00009 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00006 -0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00003 -0.00004 0.00006 -0.00006 0.00001 0.00005 -0.00003 0.00017 -0.00030 -0.00024 -0.00017 0.00011 0.00004 -0.00001 -0.00031 -0.00030 -0.00034 -0.00026 -0.00028 -0.00031 -0.00048 -0.00048 0.00006 0.00008 -0.00009 -0.00001 -0.00001 -0.00128 -0.00106 -0.00031 -0.00008 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00002 -0.00005 -0.00006 -0.00003 -0.00045 -0.00042 -0.00034 -0.00043 -0.00040 -0.00033 -0.00045 -0.00042 -0.00035 -0.00004 0.00014 -0.00005 0.00013 0.00008 -0.00013 -0.00010 -0.00032 -0.00014 -0.00001 -0.00006 0.00014 -0.00008 0.00000 -0.00009 -0.00011 0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00020 -0.00001 -0.00008 -0.00009 -0.00010 0.00008 0.00007 0.00009 0.00009 -0.00014 0.00018 -0.00004 0.00000 0.00004 0.00001 0.00007 0.00011 -0.00008 -0.00007 -0.00002 -0.00003 0.00013 0.00007 -0.00007 -0.00002 -0.00007 0.00010 0.00002 -0.00013 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00009 -0.00011 -0.00006 -0.00002 0.00007 0.00003 0.00000 -0.00002 0.00002 -0.00013 0.00008 0.00004 0.00021 0.00018 0.00012 0.00117 0.00135 0.00122 0.00091 0.00078 0.00089 -0.00009 -0.00015 -0.00008 0.00033 0.00032 0.00033 -0.00140 -0.00100 0.00007 -0.00004 -0.00012 0.00037 0.00000 -0.00070 -0.00060 -0.00046 -0.00036 -0.00013 -0.00011 -0.00011 -0.00018 -0.00016 -0.00016 -0.00003 -0.00001 -0.00001 0.00049 0.00047 0.00039 0.00039 0.00036 0.00028 0.00055 0.00053 0.00045 -0.00045 -0.00017 -0.00008 0.00021 0.00012 0.00002 -0.00018 -0.00027 -0.00036 -0.00007 -0.00023 0.00015 -0.00011 -0.00008 -0.00008 -0.00018 0.00001 0.00008 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00020 0.00001 -0.00003 -0.00004 -0.00002 -0.00014 0.00015 0.00008 0.00018 -0.00005 0.00013 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00009 -0.00004 -0.00004 -0.00002 -0.00004 0.00013 0.00005 -0.00007 0.00003 -0.00009 0.00009 0.00003 -0.00012 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00006 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00007 0.00002 0.00005 0.00026 0.00015 0.00029 0.00087 0.00111 0.00105 0.00102 0.00082 0.00089 -0.00040 -0.00045 -0.00041 0.00007 0.00004 0.00002 -0.00188 -0.00148 0.00013 0.00004 -0.00021 0.00036 0.00000 -0.00198 -0.00166 -0.00076 -0.00044 -0.00018 -0.00016 -0.00014 -0.00017 -0.00015 -0.00013 -0.00008 -0.00007 -0.00005 0.00005 0.00005 0.00004 -0.00004 -0.00004 -0.00005 0.00011 0.00011 0.00010 -0.00049 -0.00003 -0.00012 0.00034 0.00020 -0.00011 -0.00028 -0.00059 3.88991 3.23393 3.22470 3.41015 2.82912 2.84671 2.60968 2.80985 2.65013 2.56626 2.59149 1.92134 1.91759 2.88146 2.08881 2.09237 2.88635 2.08663 2.08300 2.70340 2.08962 2.08404 2.08421 2.09141 2.08535 2.08489 2.63232 2.04964 2.08606 2.11467 1.99700 1.68466 1.66405 1.84342 2.06229 2.09550 2.10288 1.88575 1.79548 2.09043 2.10463 2.08803 1.84477 1.89033 1.90164 1.95692 1.95732 1.91005 1.92857 1.90546 1.78272 1.97721 1.96037 1.89912 2.11296 2.16614 2.00385 1.91441 1.93258 1.93091 1.89614 1.89433 1.89466 1.90744 1.93460 1.93884 1.89020 1.88911 1.90245 1.81380 2.21593 2.25344 2.01765 1.92585 2.33968 -0.87654 3.11062 1.25302 0.46664 2.74339 -1.83934 -1.08439 3.00187 1.28593 2.98802 -1.19494 0.88139 -1.60146 0.58420 2.59288 -0.34911 2.81697 0.00923 3.13542 -0.00803 -3.12680 -0.00754 0.01701 -3.12215 -3.13871 0.00531 3.12671 -1.06394 1.03748 1.07060 -3.12005 -1.01863 -1.08652 1.00601 3.10743 -3.02636 -0.94437 1.17356 1.11243 -3.08876 -0.97084 -1.04814 1.03385 -3.13141 3.12149 -0.02520 0.00300 3.13949 0.00342 -3.14051 -3.13292 0.00634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.004421 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256817e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 2 3 4 5 9 10 11 7 15 11 15 27 28 12 16 17 13 18 19 14 20 21 22 23 24 25 15 26 2.0586 1.7114 1.7066 1.8045 1.4972 1.5065 1.381 1.487 1.4024 1.358 1.3714 1.0167 1.0148 1.5248 1.1053 1.1072 1.5274 1.1042 1.1023 1.4306 1.1058 1.1028 1.1029 1.1067 1.1035 1.1033 1.3929 1.0846 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 3 3 4 2 2 2 7 6 15 15 27 3 3 3 12 12 16 4 4 4 13 13 18 5 5 7 9 9 9 20 20 21 10 10 10 23 23 24 11 11 15 6 6 8 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 3 4 5 4 5 5 9 10 11 15 11 27 28 28 12 16 17 16 17 17 13 18 19 18 19 19 7 14 14 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 8 14 14 119.5113 121.1611 114.4215 96.5262 95.3442 105.6279 118.1516 120.0583 120.476 108.0481 102.8656 119.7751 120.5861 119.633 105.6968 108.308 108.9507 112.1261 112.1483 109.4389 110.5014 109.1675 102.1394 113.2899 112.3193 108.8162 121.0588 124.1088 114.8194 109.6889 110.7276 110.6338 108.6403 108.5373 108.555 109.286 110.8451 111.0909 108.3012 108.2374 109.0003 103.9221 126.9627 129.1142 115.6071 110.342 134.0508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 7 7 6 6 27 27 28 28 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 7 7 11 11 26 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 3 3 3 4 4 4 5 5 5 9 9 9 10 10 10 11 11 7 15 15 11 11 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 9 9 9 10 10 10 11 11 11 12 16 17 13 18 19 7 14 11 8 14 5 14 6 14 6 14 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 15 26 15 26 6 8 6 -50.2369 178.2171 71.7759 26.6865 157.1214 -105.4468 -62.1899 171.9479 73.6278 171.2239 -68.4394 50.5236 -91.7608 33.4696 148.5597 -19.8946 161.4854 0.5212 179.6443 -0.448 -179.173 -0.4318 1.0883 -178.7913 -179.791 0.3294 179.1573 -60.9499 59.4513 61.3503 -178.7569 -58.3557 -62.2487 57.6441 178.0453 -173.4005 -54.1111 67.2375 63.7399 -176.9707 -55.6221 -60.0601 59.2292 -179.4222 178.8767 -1.4424 0.1791 179.86 0.1843 -179.9315 -179.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.1246609999999 AuxInfo=1/0/N:12,13,9,10,14,15,11,8,7,3,4,6,5,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.2,14.4,15.1/rA:28S1P4OOOON2NCCC3CCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3;s4;s5s7;s9;s10;s11;s6s8s14;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.892714 0.000000 3.029282 1.634699 0.000000 3.101101 1.622825 2.454437 0.000000 3.029270 1.721836 2.464931 2.638627 0.000000 4.325339 4.076040 5.565185 4.157881 3.498288 0.000000 3.149491 2.678844 4.190858 2.864661 2.344711 1.402816 0.000000 6.340929 6.004739 7.284422 6.196923 4.887551 2.351341 3.535010 0.000000 3.419423 2.638779 1.469617 3.851160 3.024584 6.322106 5.021957 7.820846 0.000000 3.377574 2.652645 3.712983 1.467948 3.811431 4.205071 3.129215 6.449024 5.052256 0.000000 3.390932 2.531842 3.702492 3.094400 1.347364 2.214597 1.356278 3.584686 4.314409 3.891332 0.000000 4.807799 3.877823 2.328609 4.732327 4.256971 7.661280 6.344591 9.108624 1.516166 5.967533 5.598481 0.000000 3.673552 3.331002 4.005698 2.444094 4.849705 5.579199 4.463076 7.877214 5.258869 1.514314 5.164347 5.988046 0.000000 4.648538 3.939496 4.959713 4.449856 2.496122 2.301931 2.316428 2.550593 5.378771 5.191669 1.434714 6.611186 6.537458 0.000000 5.063609 4.632090 5.909459 4.911253 3.529503 1.414759 2.266364 1.380577 6.469878 5.287921 2.210438 7.768041 6.694579 1.383616 0.000000 3.698441 2.886970 2.105869 4.200396 2.616489 5.978703 4.801948 7.199922 1.106892 5.477912 3.860304 2.189515 5.938720 4.701421 5.900184 0.000000 2.988782 2.873872 2.116499 4.239279 3.561619 6.523868 5.237232 8.132304 1.107557 5.212953 4.707679 2.189543 5.235182 5.813488 6.788718 1.825887 0.000000 3.062099 2.821783 4.216077 2.136954 3.811202 3.445683 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1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22730 0.97785 1.00880 1.07535 0.91591 1.80407 1.80463 1.78863 0.21023 0.20993 0.21264 0.76802 0.77770 0.58103 0.82169 0.83306 0.36723 0.74225 1.22728 0.95441 1.02474 1.02218 0.39747 1.82848 1.83053 1.83436 0.16579 0.16509 0.16130 0.54516 0.56867 0.66442 0.43611 0.37671 0.28448 1.13235 0.85938 0.93516 0.95572 1.26274 0.99625 1.18418 0.47673 0.22826 0.42931 1.13233 0.85940 0.93610 0.94417 1.29322 1.01506 1.13899 0.49064 0.24030 0.39662 1.13233 0.85932 0.94187 0.92281 1.01830 1.16813 1.26825 0.24780 0.41023 0.44986 1.13256 0.85901 0.97539 0.90409 0.93155 1.17431 1.26418 0.17362 0.35963 0.44103 1.16008 0.82987 0.91580 0.78801 0.89663 0.91353 0.99982 0.16612 0.11712 0.31099 1.15910 0.83129 0.82663 0.74140 0.95513 1.00659 1.18536 0.17379 0.21685 0.50255 1.17443 0.81423 0.74935 0.60048 0.96881 0.69854 0.91460 0.15421 0.01617 0.12116 1.17444 0.81421 0.75308 0.59066 0.91884 0.68446 0.97481 0.05877 0.06107 0.21600 1.17435 0.81421 0.79195 0.17772 0.88342 0.83456 0.84508 -0.05732 0.04566 0.17396 1.17421 0.81434 0.72811 0.66990 0.91384 0.90935 0.90498 0.19632 0.17913 0.18085 1.17419 0.81438 0.72702 0.67327 0.86424 0.93123 0.94096 0.10309 0.21675 0.22528 1.17414 0.81436 0.73565 0.50228 0.87882 0.92518 0.89816 0.12766 0.16759 0.27121 1.17448 0.81422 0.78874 0.22435 0.79029 0.86766 0.85122 -0.05982 0.06177 0.17694 0.51343 0.25485 0.51144 0.26294 0.50500 0.22871 0.51274 0.26218 0.51185 0.28123 0.51014 0.25617 0.50937 0.25312 0.51058 0.26991 0.50803 0.25191 0.50920 0.24818 0.51175 0.20501 0.49259 0.17875 0.49574 0.18446 -3.9512 -0.3753 -0.6906 4.0286 -74.8318 -91.6468 -111.0230 -1.7806 8.2049 -0.4599 17.6687 0.8537 -18.5225 -1.7806 8.2049 -0.4599 -248.6716 52.0351 45.0187 -21.7210 43.1039 -26.0443 -52.3609 29.5780 13.6777 17.3237 -2639.5648 -1765.1622 -592.2666 330.0502 79.6485 352.9557 87.8218 -139.9233 88.5264 -758.9641 -654.8879 -411.6445 -37.1934 -14.9855 131.4811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.1246609999999 AuxInfo=1/0/N:12,13,9,10,14,15,11,8,7,3,4,6,5,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.2,14.4,15.1/rA:28S1P4OOOON2NCCC3CCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3;s4;s5s7;s9;s10;s11;s6s8s14;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.058640 0.000000 3.261537 1.711355 0.000000 3.284222 1.706558 2.550482 0.000000 3.250532 1.804498 2.600038 2.797803 0.000000 4.970965 4.508634 5.947196 4.701647 3.563476 0.000000 3.749283 3.057858 4.541695 3.255966 2.384616 1.487007 0.000000 6.764743 6.308859 7.496660 6.749450 4.901122 2.347293 3.613325 0.000000 3.701915 2.754624 1.497166 3.989026 3.189584 6.679308 5.397963 7.913843 0.000000 3.624089 2.785166 3.965896 1.506460 3.822707 4.562164 3.287101 6.836396 5.348137 0.000000 3.756543 2.773316 3.928698 3.435699 1.381028 2.225874 1.357964 3.588387 4.531077 4.005930 0.000000 5.041422 4.023990 2.408688 4.901540 4.516440 8.062185 6.756923 9.266439 1.524801 6.313823 5.890326 0.000000 3.888972 3.570176 4.508599 2.492802 5.009816 5.913531 4.655185 8.223311 5.831825 1.527389 5.351424 6.636153 0.000000 4.920995 4.112854 5.068290 4.833823 2.483869 2.294584 2.349801 2.545069 5.403707 5.379709 1.430586 6.727915 6.754906 0.000000 5.515613 4.942347 6.145658 5.414591 3.560798 1.402387 2.338810 1.371381 6.630062 5.599530 2.223913 7.992690 6.992615 1.392946 0.000000 4.071208 3.040781 2.122022 4.365056 2.809462 6.279083 5.147753 7.231257 1.105346 5.732236 4.074037 2.194637 6.445936 4.704004 6.016513 0.000000 3.171582 2.908965 2.131702 4.341549 3.599569 6.844271 5.580500 8.126043 1.107228 5.520568 4.820244 2.196354 5.835503 5.708832 6.858017 1.806199 0.000000 3.290642 2.849265 4.356148 2.140316 3.631203 3.711986 2.541986 6.038121 5.590149 1.104187 3.497268 6.747606 2.210383 4.803609 4.850632 5.841351 5.649316 0.000000 4.670115 3.575313 4.586684 2.045193 4.289721 4.682229 3.574226 6.896218 6.031176 1.102273 4.345851 6.899335 2.196970 5.618152 5.734743 6.340870 6.351972 1.794257 0.000000 5.670669 4.885893 3.385755 5.924831 5.216614 8.748617 7.515763 9.770820 2.164229 7.323299 6.551303 1.105774 7.639866 7.239601 8.553504 2.542293 2.549421 7.682419 7.945007 0.000000 5.097346 4.239466 2.660974 4.924573 5.109195 8.566304 7.180424 9.969748 2.175223 6.235784 6.478672 1.102836 6.307880 7.461518 8.653683 3.108024 2.534603 6.775382 6.855739 1.794030 0.000000 5.692446 4.324293 2.646891 4.936374 4.587172 8.120657 6.846710 9.258022 2.174103 6.413620 5.944745 1.102922 6.863216 6.727555 8.005313 2.536292 3.109013 6.927235 6.836028 1.792941 1.790754 0.000000 4.651564 4.542566 5.594547 3.445246 5.862272 6.194528 5.110729 8.540443 6.909890 2.162032 6.006464 7.741426 1.106726 7.355757 7.402114 7.491299 6.874263 2.570781 2.531979 8.739592 7.401250 7.964167 0.000000 4.559448 3.957068 4.495594 2.709173 5.443805 6.734238 5.419131 9.001120 5.858041 2.179505 5.968164 6.422528 1.103526 7.384384 7.737905 6.568016 5.967214 3.120093 2.548872 7.464702 5.979153 6.564668 1.791542 0.000000 3.167657 3.363745 4.318761 2.817629 4.982257 6.104876 4.814403 8.372302 5.463352 2.182413 5.409366 6.321698 1.103279 6.811586 7.122112 6.144865 5.271918 2.546266 3.112595 7.247243 5.948761 6.720762 1.790620 1.796597 0.000000 5.477150 4.620304 5.274255 5.497814 2.870686 3.350819 3.382869 3.034147 5.352322 6.235000 2.255876 6.587406 7.582414 1.084623 2.241197 4.484842 5.713708 5.745960 6.486511 6.965363 7.437730 6.547795 8.261781 8.138217 7.593511 0.000000 7.200526 6.863084 8.171241 7.163068 5.610906 2.511717 3.960942 1.016739 8.687068 7.041590 4.245254 10.063963 8.387705 3.411839 2.073472 8.073559 8.858157 6.178924 7.047280 10.614239 10.709290 10.071768 8.575547 9.219065 8.576533 4.017349 0.000000 7.381424 6.884880 7.927214 7.440345 5.337219 3.284983 4.417907 1.014755 8.196433 7.666785 4.135916 9.504422 9.068968 2.859085 2.080051 7.408231 8.437906 6.912661 7.735361 9.919747 10.288525 9.467401 9.446844 9.809437 9.189416 2.981334 1.756064 0.000000 0.6230828 0.2917134 0.2336330 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 38027 LenC2= 6795 LenP2D= 20816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.63D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1422.76739872658 -1422.82357694980 -0.056178223217 -1423.10379217652 -0.280215226721 -1423.10725687150 -0.003464694975 -1423.15679947561 -0.049542604117 -1423.15855180772 -0.001752332111 -1423.15944592352 -0.000894115797 -1423.15950685276 -0.000060929243 -1423.15951426987 -0.000007417106 -1423.15962700353 -0.000112733662 -1423.15962727166 -0.000000268131 -1423.15962729815 -0.000000026488 -1423.15962758482 -0.000000286665 -1423.15962760190 -0.000000017084 -1423.15962760692 -0.000000005021 -1423.15962760711 -0.000000000192 -1423.15962760715 -0.000000000041 -1423.15962760713 0.000000000027 -1423.15962761 18 1.419247179639e+03 -6.084650847860e+03 1.879501524322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55450620e+00 -1.47636446e-01 -2.71684669e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020171907 0.010772520 -0.087068356 -0.000849465 -0.014422545 0.027216175 0.019929628 -0.021737144 0.016605025 0.003017569 0.020955344 0.023091643 -0.014583616 -0.012778970 0.009510054 -0.028185620 0.001450988 -0.001316769 0.031248493 -0.008791461 0.007763093 0.000638524 -0.006092097 -0.006140461 0.006018668 -0.010152400 0.006881255 -0.003794697 0.018502037 0.014853573 -0.038485661 0.018168093 -0.006327455 0.003555873 -0.006747724 0.003763914 0.011470258 0.001516263 -0.004126888 0.012520380 0.005406108 -0.001919878 -0.010166133 0.010875327 0.000220908 0.001291805 -0.000718083 -0.002278473 -0.002423053 -0.000388880 -0.000084709 0.000162991 -0.003550054 0.002524631 0.003459817 0.003711599 -0.007136775 -0.000003162 -0.006252477 -0.002674740 0.002638008 0.001933664 -0.002580454 -0.003591614 -0.000003508 0.001048978 0.000173811 0.006209878 0.000626644 -0.000506208 -0.000802435 0.004090690 -0.001993607 -0.002382359 -0.002566325 -0.007358071 -0.008493827 0.002993462 0.001480757 0.008273809 -0.000187792 -0.005837582 -0.004461665 0.003219030 0.087068356 0.014398163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1423.20160620868 -1423.20161653820 -0.000010329522 -1423.20161627307 0.000000265132 -1423.20161662996 -0.000000356892 -1423.20161663519 -0.000000005227 -1423.20161663941 -0.000000004217 -1423.20161663953 -0.000000000119 -1423.20161663959 -0.000000000062 -1423.20161663961 -0.000000000021 -1423.20161664 9 1.417960487061e+03 -5.957425077332e+03 1.816813155994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.063339 -76.514569 -18.841989 -18.813429 -18.798696 -18.797613 -14.044150 -14.039612 -10.019910 -9.998590 -9.959117 -9.950206 -9.913753 -9.893290 -9.884058 -7.663978 -6.482964 -5.690639 -5.676547 -5.676223 -4.699451 -4.699153 -4.698739 -1.037056 -0.990103 -0.954531 -0.932683 -0.870008 -0.783309 -0.717599 -0.708929 -0.681983 -0.669167 -0.594724 -0.575400 -0.567804 -0.556712 -0.530567 -0.493610 -0.488486 -0.461503 -0.437770 -0.430395 -0.426306 -0.416468 -0.413358 -0.397514 -0.377498 -0.365689 -0.354113 -0.352904 -0.345452 -0.337355 -0.326461 -0.324524 -0.320701 -0.297847 -0.296018 -0.284227 -0.272080 -0.257175 -0.250012 -0.235274 -0.215579 -0.210748 -0.195120 -0.085355 -0.038605 -0.028460 -0.010880 -0.004304 0.024025 0.035795 0.048048 0.076424 0.081773 0.099600 0.105428 0.116995 0.121922 0.123645 0.128426 0.134819 0.159952 0.166973 0.170233 0.172912 0.175996 0.188028 0.188543 0.193416 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22.047867 15.958344 15.956013 15.960348 15.960152 15.954394 15.956619 15.956677 18.392839 15.610825 17.447928 17.469658 17.470058 14.678556 14.675048 14.677079 2.359165 2.534181 2.644082 2.664000 1.997905 2.395136 1.878158 1.777557 1.577676 2.100256 1.995062 1.776671 1.747646 1.548330 1.709892 1.633784 1.834975 1.650657 1.703469 1.356606 1.590210 1.431227 1.353333 1.771369 1.441625 1.662417 1.703870 1.939907 1.409447 1.413163 1.231560 2.028140 1.606630 1.916533 1.893002 1.936667 1.990748 2.151008 2.232423 1.993311 1.825930 1.921120 1.735361 3.247325 2.265007 2.692010 2.550450 2.658006 2.359881 2.072107 1.755900 1.795898 2.060849 1.646034 1.190388 1.226904 1.610202 1.357191 1.661399 1.469380 1.677060 1.116602 0.975575 1.206727 1.732733 1.590702 1.178620 1.344703 1.239441 1.458607 1.493533 1.460648 1.470973 1.469605 1.311364 1.481635 1.393398 1.255609 1.230655 1.357185 1.353466 1.733947 1.886079 1.818222 2.094243 1.732490 2.107017 2.125512 2.400462 2.517752 2.331747 2.468163 2.506719 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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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74114 1.22721 0.97904 1.00875 1.08562 0.91670 1.80371 1.80451 1.78467 0.21105 0.21085 0.21387 0.75229 0.76312 0.51344 0.87741 0.90493 0.41820 0.74235 1.22715 0.95629 1.02446 1.03281 0.46935 1.82624 1.82851 1.83097 0.16679 0.16597 0.16292 0.50395 0.53364 0.60112 0.39890 0.34605 0.29557 1.13248 0.85930 0.94554 0.96205 1.26428 0.95814 1.16346 0.49665 0.24426 0.44389 1.13248 0.85931 0.94634 0.95282 1.28179 0.98594 1.11660 0.50023 0.26454 0.42168 1.13242 0.85929 0.94637 0.92825 0.98647 1.16166 1.26004 0.28124 0.42903 0.47226 1.13261 0.85900 0.97711 0.90576 0.92680 1.15367 1.26657 0.20165 0.35229 0.45557 1.16030 0.82968 0.93098 0.83947 0.79820 0.93542 1.00223 0.15216 0.13255 0.32466 1.15898 0.83147 0.81399 0.72255 0.95349 1.00338 1.21512 0.17915 0.23661 0.52447 1.17447 0.81424 0.75102 0.60505 0.96364 0.68180 0.91990 0.15610 0.01550 0.13120 1.17448 0.81421 0.75427 0.60872 0.94084 0.64553 0.97449 0.08046 0.04970 0.20135 1.17444 0.81419 0.79612 0.19685 0.86331 0.83796 0.83067 -0.02908 0.01706 0.18583 1.17422 0.81437 0.72767 0.67626 0.91263 0.89500 0.91087 0.19346 0.16383 0.18632 1.17423 0.81440 0.72763 0.67450 0.86452 0.92127 0.93440 0.11306 0.20521 0.21918 1.17415 0.81440 0.73530 0.49719 0.86380 0.92298 0.90743 0.11563 0.17503 0.29029 1.17448 0.81427 0.78940 0.20488 0.81143 0.85924 0.83530 -0.06425 0.04150 0.16994 0.51392 0.25344 0.51189 0.26271 0.50772 0.22776 0.51436 0.25252 0.50653 0.28503 0.50813 0.25649 0.50801 0.25504 0.50620 0.28158 0.50832 0.26180 0.50681 0.25023 0.50578 0.22319 0.48556 0.17198 0.48860 0.17245 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S P O O O O N N C C C C C C C H H H H H H H H H H H H H -0.216505 0.886962 -0.470058 -0.461740 -0.457021 -0.231014 -0.105645 -0.639211 -0.212912 -0.244055 0.312650 -0.654638 -0.648399 -0.496196 0.363822 0.232641 0.225401 0.264523 0.233118 0.208442 0.235377 0.236942 0.212230 0.229886 0.242960 0.271033 0.342456 0.338949 0.00000 -1.82863309e+00 -3.92425613e-01 3.79757425e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6479 -0.9974 0.0097 4.7538 -72.2419 -88.5513 -113.0282 -2.1419 5.8956 0.7676 19.0319 2.7225 -21.7544 -2.1419 5.8956 0.7676 -313.0779 30.5904 54.9947 -23.1729 50.0688 -10.7384 -54.5944 27.2696 20.1892 10.6892 -2735.6418 -1946.3524 -653.8139 275.8194 35.1042 331.4868 86.4034 -148.4888 93.5706 -812.9670 -753.8090 -467.5753 -8.8526 -14.6164 142.3571 0 -1423.2016166 4.622E-9 2.627E-5 14.1497844,2.0240871,-16.1738715,-1.5924696,4.3832636,0.5706575 C01 [X(C7H13N2O4P1S1)] -1.8286331 -0.3924256 0.0037976 @ -0.000015967 0.000011525 0.000073781 0.000073143 0.000013477 -0.000089219 -0.000028109 -0.000043329 -0.000000565 0.000021171 0.000015317 -0.000016162 -0.000054533 0.000031976 0.000027967 0.000024470 0.000020922 -0.000004953 -0.000075362 0.000034117 -0.000017030 0.000006075 0.000000116 -0.000021367 0.000008807 0.000052304 0.000010723 -0.000028291 -0.000067293 0.000019394 0.000057807 -0.000066460 0.000013133 0.000015222 0.000007924 0.000002767 0.000006109 0.000003230 -0.000013224 0.000012841 -0.000017132 -0.000016363 -0.000022480 -0.000002876 0.000020567 -0.000001731 -0.000005007 -0.000001761 0.000003934 -0.000005519 -0.000010347 0.000001670 0.000014526 -0.000008591 -0.000014936 0.000004874 0.000003500 -0.000002329 0.000000162 -0.000007616 -0.000006596 -0.000004723 -0.000003732 0.000002408 -0.000002713 -0.000010922 0.000005414 -0.000003126 0.000017088 -0.000007305 -0.000002596 0.000004409 -0.000009400 0.000003070 0.000007463 0.000003622 0.000007604 0.000003235 0.000007829 -0.000008610 0.000025075 0.000016515 0.000008239 -0.000007252 239.1246609999999 AuxInfo=1/0/N:12,13,9,10,14,15,11,8,7,3,4,6,5,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.2,14.4,15.1/rA:28S1P4OOOON2NCCC3CCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3;s4;s5s7;s9;s10;s11;s6s8s14;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000205855 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H13N2O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.1246609999999 0 1 AuxInfo=1/0/N:12,13,9,10,14,15,11,8,7,3,4,6,5,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.2,14.4,15.1/rA:28S1P4OOOON2NCCC3CCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3;s4;s5s7;s9;s10;s11;s6s8s14;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30537.inp" -scrdir="/scratch/" chk=000205855-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 000205855 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000068 0.107545 0.032453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996787e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.4498790133 192 436 192 66 66 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.1246609999999 AuxInfo=1/0/N:12,13,9,10,14,15,11,8,7,3,4,6,5,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.2,14.4,15.1/rA:28S1P4OOOON2NCCC3CCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3;s4;s5s7;s9;s10;s11;s6s8s14;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.058639 0.000000 3.261537 1.711355 0.000000 3.284222 1.706558 2.550482 0.000000 3.250532 1.804498 2.600039 2.797803 0.000000 4.970965 4.508634 5.947195 4.701646 3.563475 0.000000 3.749282 3.057857 4.541695 3.255965 2.384616 1.487007 0.000000 6.764743 6.308858 7.496660 6.749449 4.901121 2.347292 3.613325 0.000000 3.701915 2.754624 1.497166 3.989026 3.189583 6.679308 5.397962 7.913843 0.000000 3.624088 2.785166 3.965896 1.506460 3.822707 4.562164 3.287100 6.836396 5.348137 0.000000 3.756543 2.773316 3.928698 3.435698 1.381028 2.225873 1.357964 3.588387 4.531077 4.005930 0.000000 5.041422 4.023990 2.408688 4.901540 4.516440 8.062184 6.756922 9.266438 1.524801 6.313823 5.890326 0.000000 3.888972 3.570176 4.508598 2.492802 5.009816 5.913531 4.655185 8.223311 5.831824 1.527389 5.351424 6.636153 0.000000 4.920994 4.112854 5.068290 4.833822 2.483868 2.294584 2.349801 2.545069 5.403707 5.379709 1.430586 6.727914 6.754906 0.000000 5.515613 4.942346 6.145658 5.414591 3.560798 1.402386 2.338810 1.371381 6.630062 5.599530 2.223913 7.992690 6.992615 1.392947 0.000000 4.071208 3.040781 2.122021 4.365055 2.809462 6.279082 5.147753 7.231257 1.105345 5.732235 4.074037 2.194636 6.445935 4.704003 6.016513 0.000000 3.171582 2.908965 2.131702 4.341550 3.599570 6.844271 5.580501 8.126044 1.107229 5.520568 4.820245 2.196354 5.835503 5.708832 6.858017 1.806199 0.000000 3.290643 2.849265 4.356148 2.140316 3.631204 3.711986 2.541986 6.038121 5.590149 1.104187 3.497268 6.747606 2.210383 4.803609 4.850632 5.841351 5.649316 0.000000 4.670115 3.575313 4.586684 2.045194 4.289721 4.682229 3.574227 6.896217 6.031176 1.102274 4.345851 6.899335 2.196970 5.618152 5.734742 6.340870 6.351972 1.794257 0.000000 5.670668 4.885893 3.385755 5.924830 5.216614 8.748616 7.515763 9.770820 2.164228 7.323299 6.551304 1.105774 7.639865 7.239600 8.553504 2.542293 2.549421 7.682419 7.945007 0.000000 5.097345 4.239466 2.660974 4.924573 5.109195 8.566304 7.180424 9.969748 2.175223 6.235783 6.478672 1.102836 6.307879 7.461517 8.653682 3.108024 2.534602 6.775382 6.855738 1.794030 0.000000 5.692446 4.324294 2.646892 4.936374 4.587172 8.120656 6.846710 9.258022 2.174103 6.413620 5.944746 1.102922 6.863216 6.727554 8.005313 2.536291 3.109014 6.927236 6.836028 1.792940 1.790754 0.000000 4.651565 4.542566 5.594547 3.445246 5.862273 6.194527 5.110729 8.540443 6.909890 2.162032 6.006464 7.741426 1.106726 7.355757 7.402114 7.491299 6.874263 2.570780 2.531979 8.739592 7.401250 7.964167 0.000000 4.559448 3.957067 4.495593 2.709173 5.443805 6.734237 5.419130 9.001119 5.858041 2.179505 5.968163 6.422527 1.103526 7.384384 7.737905 6.568016 5.967214 3.120092 2.548871 7.464702 5.979153 6.564668 1.791542 0.000000 3.167657 3.363745 4.318760 2.817628 4.982257 6.104876 4.814402 8.372302 5.463351 2.182413 5.409366 6.321697 1.103278 6.811586 7.122112 6.144864 5.271917 2.546265 3.112595 7.247242 5.948760 6.720762 1.790620 1.796597 0.000000 5.477150 4.620304 5.274255 5.497813 2.870685 3.350819 3.382870 3.034147 5.352321 6.235000 2.255877 6.587406 7.582414 1.084622 2.241198 4.484842 5.713708 5.745960 6.486511 6.965363 7.437730 6.547794 8.261781 8.138217 7.593511 0.000000 7.200526 6.863083 8.171241 7.163068 5.610906 2.511718 3.960943 1.016739 8.687067 7.041590 4.245254 10.063963 8.387705 3.411839 2.073472 8.073560 8.858158 6.178924 7.047280 10.614239 10.709290 10.071768 8.575547 9.219065 8.576533 4.017349 0.000000 7.381424 6.884880 7.927214 7.440345 5.337219 3.284984 4.417907 1.014756 8.196433 7.666785 4.135916 9.504422 9.068968 2.859085 2.080052 7.408231 8.437906 6.912661 7.735362 9.919747 10.288525 9.467401 9.446844 9.809437 9.189416 2.981334 1.756064 0.000000 C7H13N2O4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.1246609999999 AuxInfo=1/0/N:12,13,9,10,14,15,11,8,7,3,4,6,5,2,1/E:(1,2)(3,4)(10,11)/CRV:5.3,6.3,7.3,9.2,14.4,15.1/rA:28S1P4OOOON2NCCC3CCC3C3HHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;;s3;s4;s5s7;s9;s10;s11;s6s8s14;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6230829 0.2917134 0.2336330 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= 7750 NPrTT= 38027 LenC2= 6795 LenP2D= 20816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 3.63D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1422.79558510176 -1422.93725846422 -0.141673362463 -1423.10977106499 -0.172512600764 -1422.05363592669 1.056135138298 -1423.06921972702 -1.015583800336 -1423.19758783136 -0.128368104336 -1423.20105753287 -0.003469701512 -1423.20141350391 -0.000355971039 -1423.20152570518 -0.000112201270 -1423.20153381358 -0.000008108402 -1423.20163207023 -0.000098256648 -1423.20163133067 0.000000739557 -1423.20163290754 -0.000001576866 -1423.20163317716 -0.000000269617 -1423.20163323585 -0.000000058690 -1423.20163324479 -0.000000008939 -1423.20163324535 -0.000000000562 -1423.20163324549 -0.000000000139 -1423.20163324551 -0.000000000026 -1423.20163324556 -0.000000000043 -1423.20163325 20 1.417960409710e+03 -5.957425214015e+03 1.816813292046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255517. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.56D-15 1.15D-09 XBig12= 2.63D+02 7.24D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.56D-15 1.15D-09 XBig12= 1.72D+02 3.30D+00. 84 vectors produced by pass 2 Test12= 9.56D-15 1.15D-09 XBig12= 2.20D+00 2.04D-01. 84 vectors produced by pass 3 Test12= 9.56D-15 1.15D-09 XBig12= 1.53D-03 4.87D-03. 61 vectors produced by pass 4 Test12= 9.56D-15 1.15D-09 XBig12= 2.83D-07 8.28D-05. 9 vectors produced by pass 5 Test12= 9.56D-15 1.15D-09 XBig12= 1.54D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.15D-09 XBig12= 2.52D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.075 -0.756 148.352 -0.886 3.873 116.524 287.940 2.173 262.484 4.829 24.403 268.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1243.700S 2017-11-15T13:43:13.000+01:00 -88.06333 -76.51458 -18.84199 -18.81344 -18.79868 -18.79762 -14.04415 -14.03961 -10.01991 -9.99859 -9.95912 -9.95019 -9.91375 -9.89329 -9.88405 -7.66397 -6.48297 -5.69064 -5.67654 -5.67622 -4.69946 -4.69916 -4.69875 -1.03706 -0.99010 -0.95453 -0.93268 -0.87001 -0.78331 -0.71760 -0.70893 -0.68198 -0.66917 -0.59472 -0.57540 -0.56780 -0.55671 -0.53057 -0.49361 -0.48849 -0.46150 -0.43777 -0.43040 -0.42631 -0.41647 -0.41335 -0.39751 -0.37749 -0.36569 -0.35412 -0.35291 -0.34545 -0.33735 -0.32646 -0.32453 -0.32070 -0.29785 -0.29602 -0.28422 -0.27208 -0.25717 -0.25001 -0.23528 -0.21558 -0.21074 -0.19512 -0.08534 -0.03861 -0.02845 -0.01088 -0.00431 0.02403 0.03579 0.04805 0.07642 0.08178 0.09961 0.10543 0.11702 0.12192 0.12365 0.12844 0.13482 0.15995 0.16697 0.17022 0.17292 0.17599 0.18803 0.18854 0.19341 0.19966 0.20714 0.21237 0.25233 0.25706 0.27072 0.27407 0.27438 0.28472 0.28641 0.28886 0.29717 0.30472 0.31451 0.32513 0.34000 0.34085 0.36110 0.36719 0.37108 0.39982 0.41116 0.42950 0.43764 0.44605 0.46082 0.46479 0.47950 0.49266 0.49760 0.50431 0.53387 0.56095 0.58967 0.59414 0.60444 0.61485 0.63170 0.65708 0.67218 0.70814 0.72449 0.73145 0.76250 0.79376 0.80687 0.81735 0.83374 0.85972 0.87027 0.89034 0.89442 0.90951 0.91611 0.94623 0.94722 0.97254 0.98937 1.00208 1.02307 1.04140 1.06526 1.07389 1.08318 1.09904 1.11453 1.13033 1.16433 1.20993 1.25675 1.27213 1.28357 1.36199 1.41060 1.55736 1.60186 1.72099 1.76323 4.57242 4.67300 4.78390 5.13650 5.15418 5.20716 6.27403 7.30111 22.27312 22.46424 22.47715 22.48499 22.61620 22.62961 22.66983 31.44552 31.48536 41.43305 41.47146 41.48622 41.55133 166.63781 191.49237 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S P O O O O N N C C C C C C C H H H H H H H H H H H H H -0.216458 0.886876 -0.470062 -0.461759 -0.457023 -0.231029 -0.105698 -0.639215 -0.212797 -0.243790 0.312658 -0.654629 -0.648549 -0.496208 0.363804 0.232637 0.225374 0.264452 0.233066 0.208431 0.235377 0.236929 0.212252 0.229915 0.243001 0.271042 0.342451 0.338950 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 P O O O O N N C C C C C C C -0.216458 0.886876 -0.470062 -0.461759 -0.457023 -0.231029 -0.105698 0.042186 0.245214 0.253728 0.312658 0.026108 0.036619 -0.225166 0.363804 0.00000 1.48941164e+00 -1.12306170e+00 -1.39325378e-01 1.87074991e+02 -7.55695804e-01 1.48352343e+02 -8.85909402e-01 3.87251674e+00 1.16524011e+02 -4.8643 -0.0011 -0.0009 0.0021 5.4310 17.5463 29.3641 34.1750 46.0028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3421 33.4504 45.9202 49.7404 58.0014 75.2506 86.7509 105.6845 145.1097 158.7866 177.0862 216.4304 232.6781 242.5719 248.3339 269.8465 294.1163 306.5579 328.9895 366.0576 393.9381 396.3784 417.0674 423.6578 512.7710 586.3816 608.1278 660.0446 669.9963 685.7848 720.1583 748.3859 764.0027 797.4023 810.0979 830.9853 865.6180 891.3141 919.2220 992.3482 1002.6846 1017.5907 1023.1591 1095.3509 1106.2867 1133.8449 1147.1917 1170.3647 1252.6637 1265.8262 1290.4030 1353.2661 1357.4932 1391.8957 1394.3252 1428.3816 1454.0510 1456.7003 1461.2522 1473.7613 1477.7035 1486.2617 1487.4113 1602.9190 1660.8313 2987.9729 2990.6942 2997.2548 3028.8047 3059.1033 3084.0149 3089.8529 3093.6317 3112.9720 3115.2763 3265.1829 3572.5211 3717.9697 3.0568 5.0584 2.8240 2.6695 4.8391 4.2624 4.5785 4.1451 4.3774 5.9882 5.3853 2.2275 1.2979 4.7524 1.6969 1.0920 3.3134 5.0375 4.6325 10.5460 1.4237 2.8945 4.3931 4.7049 8.2806 9.7870 10.1119 8.0590 2.7678 6.3800 6.9119 9.3914 1.7174 1.1289 1.0920 9.0614 4.8101 3.8576 5.2028 5.0906 2.4764 1.5440 2.7673 2.2176 2.2311 1.4202 1.5462 2.0285 1.1456 1.1060 3.8687 1.2212 1.2497 1.2329 1.2443 7.2122 6.9142 1.0418 1.0454 1.0711 1.0574 1.0604 1.0758 1.2812 4.6557 1.0364 1.0539 1.0394 1.0602 1.1075 1.0966 1.1042 1.0980 1.1023 1.1057 1.0999 1.0453 1.1048 0.0014 0.0033 0.0035 0.0039 0.0096 0.0142 0.0203 0.0273 0.0543 0.0890 0.0995 0.0615 0.0414 0.1648 0.0617 0.0469 0.1689 0.2789 0.2954 0.8326 0.1302 0.2679 0.4502 0.4975 1.2828 1.9827 2.2033 2.0686 0.7320 1.7678 2.1120 3.0991 0.5906 0.4229 0.4222 3.6866 2.1235 1.8056 2.5902 2.9535 1.4669 0.9420 1.7069 1.5676 1.6088 1.0758 1.1989 1.6371 1.0591 1.0442 3.7955 1.3177 1.3568 1.4073 1.4253 8.6697 8.6129 1.3025 1.3151 1.3707 1.3604 1.3802 1.4023 1.9396 7.5663 5.4518 5.5538 5.5015 5.7302 6.1063 6.1453 6.2112 6.1914 6.2935 6.3223 6.9094 7.8603 8.9980 0.8513 4.3638 1.5180 6.3223 0.6974 1.6615 0.7152 4.4121 7.0815 2.6172 11.6605 1.8409 1.1042 4.9525 0.9119 8.2997 9.4346 5.0309 19.7137 8.8009 259.3297 70.3845 22.5251 25.0547 15.1137 111.5071 17.5582 80.5569 3.0759 50.0344 112.9758 74.1542 83.9864 7.0636 3.9112 12.0770 251.2101 117.3630 9.9004 55.0542 175.8503 2.6108 64.0549 6.6897 6.1453 4.9917 9.2616 89.7876 0.1919 1.8790 4.5662 7.2127 5.8892 36.0475 29.1405 177.6872 294.4333 17.2619 12.9655 8.2519 5.3752 10.8503 14.0009 5.1693 576.6963 23.0637 20.5316 26.1127 12.7189 12.2100 26.0472 3.8577 25.1678 30.9647 22.1184 3.0935 145.5769 54.7371 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.07 0.03 -0.02 0.04 0.04 -0.02 0.03 0.05 -0.02 0.02 0.02 -0.04 0.01 0.06 0.00 -0.03 -0.04 0.00 -0.01 0.00 -0.03 -0.06 -0.07 0.02 0.01 0.04 0.01 0.02 0.00 -0.03 -0.01 0.02 0.22 -0.18 -0.19 0.03 0.04 -0.01 -0.04 -0.03 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