Gaussian 09 GINC-KIMIK2027 CBGUSER 000127043 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.25129999999984 0 1 AuxInfo=1/0/N:16,17,15,12,18,14,10,13,11,9,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,15.1,17.1/rA:26SS1O1O1ONN2N2N2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;s1;s1;;s1;s5;s5;;s1;s7s10;s10;s8s11;s9s13;s12s14;s6;s6;s2s9;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22840.inp" -scrdir="/scratch/" chk=000127043.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127043 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 5 5 6 6 7 8 9 9 10 10 11 12 12 13 14 15 16 16 16 17 17 17 3 4 6 10 18 7 8 16 17 11 13 14 18 11 12 13 15 19 14 15 20 21 22 23 24 25 26 1.4606 1.4607 1.7315 1.7403 1.5941 1.3843 1.3844 1.485 1.4851 1.3389 1.3389 1.3886 1.1844 1.4069 1.4068 1.4579 1.4196 1.0894 1.407 1.4069 1.0897 1.0947 1.0935 1.0934 1.0932 1.0932 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 1 1 16 5 5 14 1 1 11 7 7 10 10 10 15 8 8 11 9 9 13 12 12 14 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 1 1 1 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 10 6 10 10 8 16 17 17 11 13 18 11 12 12 10 13 13 15 19 19 11 14 14 13 15 15 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 118.1967 108.6133 108.4195 108.6299 108.406 103.6007 111.8703 117.4828 117.4443 111.9714 105.8851 105.8749 113.7205 124.7338 120.8877 114.3785 129.4691 108.1819 122.3489 123.2783 119.7016 117.0196 108.1877 129.4726 122.3397 120.6534 124.9651 114.3815 123.2731 117.8505 118.8764 109.448 110.9666 110.6941 108.8258 107.1694 109.6415 110.688 110.775 109.6806 109.7308 107.1149 108.7611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 2 2 18 18 9 9 6 6 -1 -2 180.5868 estimate D2E/DX2|estimate D2E/DX2 179.9963 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3 3 4 4 10 10 3 3 4 4 6 6 8 7 1 1 1 17 17 17 1 1 1 16 16 16 5 5 5 5 18 18 1 1 12 12 1 1 11 11 7 7 10 10 10 10 19 19 8 8 11 11 9 9 13 13 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 10 10 10 10 10 10 7 8 16 16 16 16 16 16 17 17 17 17 17 17 11 11 13 13 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 11 13 21 22 23 21 22 23 24 25 26 24 25 26 10 13 11 14 13 15 7 13 7 13 15 19 15 19 8 14 8 14 14 20 14 20 9 15 9 15 12 20 12 20 -175.1184 -36.9277 55.1131 -166.6962 -59.9985 78.1922 25.2543 -154.7613 154.7254 -25.2902 -90.0036 89.9808 -0.0054 0.0007 -159.0183 80.8634 -41.1115 60.6217 -59.4966 178.5286 47.526 -74.4272 165.5055 -172.0975 65.9493 -54.1179 -179.9972 0.0075 0.0039 179.9954 90.0151 -89.9988 -0.0128 179.9819 -179.9981 -0.0034 -179.98 -0.2557 0.0059 179.7302 -0.0074 -179.9996 179.9969 0.0047 -0.01 -179.9829 -179.7412 0.2859 -0.0104 -179.998 179.9799 -0.0076 -179.9767 -0.0041 0.0102 179.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 156 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7712 LenP2D= 24915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.66D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00452 0.00571 0.00653 0.00801 0.01610 0.01674 0.01817 0.01841 0.01885 0.01924 0.01940 0.01958 0.01974 0.01998 0.02350 0.03538 0.04344 0.04984 0.06871 0.06924 0.07687 0.07698 0.09041 0.10088 0.12297 0.14309 0.15016 0.15849 0.15998 0.16000 0.16002 0.16010 0.16026 0.16288 0.16878 0.17911 0.19456 0.20060 0.22022 0.23058 0.24582 0.25003 0.25059 0.25715 0.26226 0.32116 0.32784 0.33946 0.34002 0.34272 0.34297 0.34419 0.34436 0.34445 0.34684 0.34874 0.35094 0.38476 0.40398 0.41400 0.43218 0.43627 0.44533 0.45418 0.46138 0.46809 0.52467 0.54178 0.58204 0.63151 0.88511 1.12804 RFO step: Lambda=-9.58881263D-07. 1 2 3 0.00169132 0.00000122 0.00000000 0.00000714 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.06082 3.07092 3.53554 3.62794 3.06005 2.73284 2.72268 2.79242 2.79548 2.57666 2.56475 2.57314 2.28809 2.69633 2.62513 2.75900 2.71121 2.07150 2.73617 2.65437 2.06645 2.08776 2.10250 2.08368 2.08300 2.09700 2.08884 2.14348 1.85936 1.88678 1.84067 1.79632 1.93379 1.96167 1.95047 1.97652 2.04758 1.80848 1.80829 3.12732 2.15315 2.04801 2.08102 2.28420 1.91689 2.08187 2.12330 2.06321 2.09656 1.92941 2.24226 2.11140 2.09899 2.14053 2.04366 2.12505 2.08457 2.07351 1.86863 1.98822 1.90619 1.89290 1.88175 1.92256 1.90434 1.98843 1.86582 1.90511 1.88826 1.90928 3.14453 3.14592 -3.04383 -0.68469 0.93624 -2.98781 -0.99560 1.36353 0.87198 -2.22112 -3.11968 0.07041 -1.15937 2.03072 -0.00622 0.00271 -2.78879 1.40187 -0.75577 1.16982 -0.92271 -3.08035 0.63771 -1.49601 2.67591 2.95066 0.81694 -1.29432 3.12540 0.00704 0.00178 -3.12368 1.31682 -1.82138 0.08183 -3.08482 -3.10912 0.00741 3.09043 -0.03499 -0.00476 -3.13017 -0.00596 3.12091 -3.12741 -0.00055 -0.00527 -3.13525 3.11984 -0.01013 -0.02331 3.11507 3.13590 -0.00890 -3.13307 -0.00302 0.01181 -3.14132 -0.00001 0.00009 -0.00007 -0.00005 0.00001 -0.00011 -0.00009 0.00011 0.00008 -0.00006 -0.00006 -0.00012 -0.00033 0.00008 0.00004 0.00008 -0.00010 0.00001 0.00012 0.00002 0.00003 0.00001 0.00004 0.00001 0.00002 0.00002 0.00002 -0.00005 0.00001 0.00006 0.00002 0.00001 -0.00006 -0.00013 0.00003 0.00004 -0.00008 0.00016 0.00014 -0.00001 0.00013 -0.00008 -0.00005 0.00013 -0.00010 -0.00003 0.00006 -0.00001 -0.00005 -0.00006 0.00003 0.00003 0.00007 0.00001 -0.00008 0.00005 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00006 -0.00001 -0.00006 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00014 -0.00010 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00011 0.00003 0.00004 -0.00002 -0.00001 -0.00004 0.00003 -0.00006 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00020 0.00033 -0.00005 0.00028 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00010 -0.00001 0.00001 -0.00005 -0.00003 0.00000 0.00006 0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00008 -0.00010 -0.00015 0.00037 -0.00052 0.00006 0.00016 0.00004 0.00042 0.00040 -0.00170 0.00010 -0.00013 0.00001 0.00019 -0.00016 -0.00001 -0.00003 0.00004 -0.00002 -0.00014 0.00005 0.00007 0.00008 0.00004 -0.00012 0.00008 -0.00004 -0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00007 0.00008 -0.00001 0.00002 -0.00008 -0.00009 0.00082 -0.00021 -0.00076 -0.00049 -0.00070 -0.00042 -0.00063 -0.00036 -0.00054 -0.00006 -0.00071 -0.00023 -0.00075 -0.00027 0.00165 -0.00078 0.00035 0.00039 0.00040 0.00001 0.00004 0.00005 0.00001 -0.00013 -0.00005 0.00031 0.00018 0.00025 -0.00080 -0.00181 -0.00038 0.00023 0.00069 0.00086 -0.00065 0.00044 -0.00114 -0.00005 -0.00050 -0.00016 -0.00004 0.00030 0.00148 0.00093 0.00060 0.00005 0.00016 0.00007 -0.00019 -0.00028 -0.00045 -0.00061 0.00022 0.00006 -0.00032 -0.00023 -0.00016 -0.00007 -0.00010 -0.00027 -0.00026 -0.00038 0.00005 -0.00024 -0.00012 0.00015 0.00007 -0.00015 -0.00019 -0.00036 -0.00023 0.00010 0.00004 0.00034 -0.00017 0.00002 0.00017 0.00001 0.00005 0.00002 0.00009 0.00002 0.00005 0.00008 0.00003 -0.00033 0.00014 0.00059 0.00031 0.00029 -0.00119 0.00036 -0.00012 -0.00024 -0.00043 -0.00015 -0.00020 0.00117 0.00016 -0.00001 -0.00014 0.00010 -0.00002 -0.00006 0.00018 -0.00002 -0.00017 0.00003 -0.00010 0.00008 0.00016 0.00001 -0.00018 0.00011 -0.00006 -0.00005 -0.00005 -0.00003 0.00005 0.00002 0.00002 -0.00001 0.00011 -0.00012 0.00016 -0.00010 -0.00006 0.00002 -0.00045 0.00154 0.00016 -0.00083 0.00028 -0.00072 0.00031 -0.00068 -0.00096 -0.00114 -0.00083 -0.00101 -0.00081 -0.00100 0.00239 -0.00271 -0.00085 -0.00083 -0.00083 0.00008 0.00011 0.00011 -0.00047 -0.00034 -0.00040 -0.00136 -0.00123 -0.00130 -0.00060 -0.00111 0.00192 0.00102 -0.00131 -0.00132 -0.00061 -0.00006 -0.00042 0.00013 0.00029 0.00029 0.00011 0.00011 -0.00054 0.00028 -0.00099 -0.00017 -0.00032 -0.00001 -0.00032 -0.00001 0.00094 0.00095 -0.00004 -0.00003 0.00028 -0.00003 0.00027 -0.00004 0.00010 0.00005 -0.00030 -0.00010 0.00002 -0.00021 -0.00012 0.00014 0.00006 -0.00018 -0.00019 -0.00033 -0.00034 0.00009 0.00005 0.00029 -0.00020 0.00002 0.00023 0.00005 0.00007 0.00001 0.00009 0.00001 0.00004 0.00007 0.00003 -0.00036 0.00018 0.00052 0.00021 0.00013 -0.00082 -0.00017 -0.00006 -0.00008 -0.00040 0.00027 0.00020 -0.00053 0.00026 -0.00015 -0.00013 0.00028 -0.00018 -0.00008 0.00016 0.00002 -0.00018 -0.00010 -0.00004 0.00015 0.00024 0.00005 -0.00030 0.00019 -0.00010 -0.00010 -0.00005 -0.00004 0.00008 -0.00001 0.00004 -0.00003 0.00018 -0.00004 0.00015 -0.00008 -0.00014 -0.00007 0.00037 0.00133 -0.00060 -0.00132 -0.00042 -0.00114 -0.00032 -0.00104 -0.00149 -0.00120 -0.00153 -0.00124 -0.00155 -0.00126 0.00404 -0.00349 -0.00050 -0.00043 -0.00043 0.00009 0.00015 0.00016 -0.00046 -0.00046 -0.00045 -0.00105 -0.00105 -0.00104 -0.00140 -0.00292 0.00154 0.00125 -0.00062 -0.00046 -0.00126 0.00038 -0.00156 0.00008 -0.00021 0.00014 0.00006 0.00040 0.00094 0.00120 -0.00039 -0.00012 -0.00016 0.00006 -0.00051 -0.00029 0.00050 0.00034 0.00018 0.00003 -0.00004 -0.00027 0.00011 -0.00011 3.06092 3.07098 3.53523 3.62784 3.06007 2.73263 2.72256 2.79257 2.79553 2.57649 2.56456 2.57281 2.28775 2.69643 2.62518 2.75929 2.71101 2.07152 2.73640 2.65442 2.06652 2.08777 2.10260 2.08369 2.08304 2.09707 2.08887 2.14312 1.85953 1.88730 1.84088 1.79645 1.93296 1.96150 1.95041 1.97645 2.04719 1.80875 1.80849 3.12679 2.15341 2.04787 2.08089 2.28448 1.91671 2.08180 2.12346 2.06323 2.09638 1.92931 2.24222 2.11155 2.09924 2.14058 2.04336 2.12524 2.08448 2.07341 1.86858 1.98818 1.90627 1.89290 1.88179 1.92253 1.90452 1.98839 1.86597 1.90502 1.88812 1.90921 3.14490 3.14725 -3.04443 -0.68602 0.93582 -2.98895 -0.99592 1.36249 0.87049 -2.22232 -3.12121 0.06917 -1.16092 2.02946 -0.00218 -0.00077 -2.78928 1.40144 -0.75620 1.16991 -0.92256 -3.08019 0.63725 -1.49647 2.67546 2.94961 0.81589 -1.29536 3.12400 0.00412 0.00332 -3.12243 1.31620 -1.82184 0.08056 -3.08444 -3.11069 0.00749 3.09022 -0.03485 -0.00470 -3.12977 -0.00502 3.12211 -3.12780 -0.00067 -0.00543 -3.13518 3.11933 -0.01042 -0.02281 3.11541 3.13608 -0.00888 -3.13311 -0.00329 0.01193 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000061 0.005669 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.466826e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 5 5 6 6 7 8 9 9 10 10 11 12 12 13 14 15 16 16 16 17 17 17 3 4 6 10 18 7 8 16 17 11 13 14 18 11 12 13 15 19 14 15 20 21 22 23 24 25 26 1.6197 1.6251 1.8709 1.9198 1.6193 1.4462 1.4408 1.4777 1.4793 1.3635 1.3572 1.3616 1.2108 1.4268 1.3892 1.46 1.4347 1.0962 1.4479 1.4046 1.0935 1.1048 1.1126 1.1026 1.1023 1.1097 1.1054 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 3 3 3 4 4 6 7 1 1 16 5 5 14 1 1 11 7 7 10 10 10 15 8 8 11 9 9 13 12 12 14 6 6 6 21 21 22 6 6 6 24 24 25 1 1 1 1 1 1 5 6 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 6 10 6 10 10 8 16 17 17 11 13 18 11 12 12 10 13 13 15 19 19 11 14 14 13 15 15 14 20 20 21 22 23 22 23 23 24 25 26 25 26 26 122.8123 106.5334 108.1045 105.4624 102.9215 110.7978 112.3956 111.7536 113.2463 117.3179 103.6182 103.6075 179.1823 123.3664 117.3426 119.2337 130.875 109.8298 119.2826 121.6561 118.2132 120.1241 110.5473 128.4721 120.9742 120.2635 122.6431 117.0931 121.7563 119.4373 118.8032 107.0646 113.9167 109.2167 108.4552 107.8162 110.1543 109.1105 113.9286 106.9037 109.1546 108.1893 109.3938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A44 2 18 9 6 -1 180.1683 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3 3 4 4 10 10 3 3 4 4 6 6 8 7 1 1 1 17 17 17 1 1 1 16 16 16 5 5 5 5 18 18 1 1 12 12 1 1 11 11 7 7 10 10 10 10 19 19 8 8 11 11 9 9 13 1 1 1 1 1 1 1 1 1 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 10 10 10 10 10 10 7 8 16 16 16 16 16 16 17 17 17 17 17 17 11 11 13 13 14 14 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 16 17 16 17 16 17 11 12 11 12 11 12 11 13 21 22 23 21 22 23 24 25 26 24 25 26 10 13 11 14 13 15 7 13 7 13 15 19 15 19 8 14 8 14 14 20 14 20 9 15 9 15 12 20 12 -174.3984 -39.23 53.6425 -171.1892 -57.0438 78.1246 49.9609 -127.2607 -178.7443 4.034 -66.4268 116.3516 -0.3564 0.1555 -159.7856 80.3214 -43.3024 67.0256 -52.8673 -176.4911 36.5379 -85.715 153.3186 169.0602 46.8073 -74.1591 179.0723 0.4033 0.1022 -178.9737 75.4481 -104.3575 4.6885 -176.7471 -178.1397 0.4247 177.0685 -2.0047 -0.2725 -179.3458 -0.3413 178.8148 -179.1875 -0.0314 -0.3019 -179.6363 178.7539 -0.5805 -1.3356 178.4805 179.6737 -0.5102 -179.5117 -0.1732 0.6769 -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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.25129999999984 AuxInfo=1/0/N:16,17,15,12,18,14,10,13,11,9,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,15.1,17.1/rA:26SS1O1O1ONN2N2N2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;s1;s1;;s1;s5;s5;;s1;s7s10;s10;s8s11;s9s13;s12s14;s6;s6;s2s9;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.656644 0.000000 1.460607 8.414936 0.000000 1.460749 8.368811 2.506669 0.000000 4.617103 5.696858 4.312521 5.873378 0.000000 1.731494 7.678672 2.597281 2.597659 5.200902 0.000000 3.273657 6.216508 2.955011 4.581110 1.384297 3.935649 0.000000 5.048826 4.503950 5.085359 6.134790 1.384435 5.668138 2.293629 0.000000 6.091213 2.778428 6.723822 6.671046 4.294774 6.712507 4.689053 2.970501 0.000000 1.740262 6.042812 2.601572 2.601464 3.559156 2.728323 2.483314 3.600631 4.351599 0.000000 2.792498 5.482957 3.062571 3.895499 2.173347 3.586964 1.338872 2.266471 3.777239 1.406936 0.000000 2.742475 5.495683 3.867046 2.983388 4.468974 3.538806 3.662920 4.083413 3.780791 1.406793 2.364841 0.000000 4.145924 4.288589 4.501894 5.075201 2.173356 4.841679 2.266345 1.338926 2.429011 2.510008 1.457932 2.768156 0.000000 4.702712 3.576790 5.375724 5.317625 3.559256 5.379543 3.600518 2.483452 1.388608 2.963402 2.509948 2.487191 1.406995 0.000000 4.082283 4.340260 5.055301 4.382347 4.469067 4.777093 4.083317 3.663126 2.479231 2.487194 2.768108 1.419641 2.364986 1.406859 0.000000 2.752558 7.218128 3.949345 3.143227 5.970780 1.485020 4.853865 6.146871 6.593899 3.217866 4.200896 3.462164 5.166058 5.360066 4.559500 0.000000 2.752058 7.666520 3.007173 3.938667 4.771122 1.485087 3.649358 5.453266 6.983021 3.415750 3.734244 4.440153 4.937744 5.734242 5.466036 2.461916 0.000000 6.656690 1.594074 7.359000 7.308886 4.742729 7.000337 5.210551 3.435213 1.184390 4.948408 4.366623 4.375136 3.051283 2.157364 3.104961 6.721339 7.144766 0.000000 2.892179 6.201418 4.205694 2.622441 5.515857 3.593852 4.607570 5.172782 4.624569 2.164369 3.368979 1.089376 3.855330 3.438743 2.146457 3.273981 4.760009 5.169440 0.000000 4.897007 4.368496 5.980829 4.948370 5.512306 5.524284 5.172953 4.601047 2.735067 3.445479 3.856397 2.155991 3.364283 2.155797 1.089721 5.078599 6.326012 3.243010 2.423635 0.000000 3.660726 7.882249 4.704026 4.001512 6.788159 2.118059 5.695101 7.031457 7.531180 4.278401 5.173112 4.541553 6.129490 6.346341 5.581264 1.094699 2.711482 7.552089 4.306418 6.047238 0.000000 3.172024 6.169206 4.363846 3.744412 5.499344 2.136178 4.562497 5.502440 5.768484 3.033564 3.807787 3.107993 4.529006 4.628562 3.938737 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-24.9076 -1140.9483 -1012.2759 -364.6395 11.6850 -99.6443 -20.5969 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 0 276.25129999999984 AuxInfo=1/0/N:16,17,15,12,18,14,10,13,11,9,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,15.1,17.1/rA:26SS1O1O1ONN2N2N2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;s1;s1;;s1;s5;s5;;s1;s7s10;s10;s8s11;s9s13;s12s14;s6;s6;s2s9;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.009858 0.000000 1.619716 9.640238 0.000000 1.625061 9.433427 2.849027 0.000000 4.822289 6.526023 4.823054 6.219084 0.000000 1.870925 9.915170 2.801530 2.786099 5.183779 0.000000 3.424827 7.288375 3.456633 4.897656 1.446156 3.816364 0.000000 5.265572 5.090164 5.514351 6.415413 1.440781 5.864661 2.398939 0.000000 6.179895 2.830110 6.860776 6.666568 4.345765 7.139685 4.745602 2.980802 0.000000 1.919824 7.094600 2.870855 2.778818 3.623464 3.120385 2.537982 3.642263 4.264647 0.000000 2.955460 6.504795 3.423506 4.137055 2.208863 3.763166 1.363512 2.316156 3.771073 1.426837 0.000000 2.839963 6.489743 3.945137 2.943799 4.565310 4.108548 3.743815 4.163261 3.738541 1.389159 2.429329 0.000000 4.299916 5.076060 4.792971 5.254161 2.199539 5.120946 2.311146 1.357209 2.436761 2.491047 1.460003 2.820057 0.000000 4.818702 4.191685 5.545261 5.360046 3.628305 5.818428 3.672487 2.526586 1.361649 2.903070 2.530612 2.480458 1.447920 0.000000 4.207553 5.090299 5.166278 4.360435 4.569836 5.364853 4.184844 3.734442 2.427022 2.465794 2.839060 1.434712 2.433518 1.404634 0.000000 2.780856 9.675659 4.102198 3.149767 5.669386 1.477687 4.469110 6.117669 7.006083 3.469339 4.176795 4.103858 5.297150 5.768528 5.225460 0.000000 2.805960 10.151046 3.080617 4.104725 4.621788 1.479303 3.359009 5.603720 7.452091 3.728522 3.836803 4.962291 5.190237 6.190150 6.057282 2.525525 0.000000 7.390640 1.619311 8.045703 7.845065 5.201616 8.322212 5.800381 3.768456 1.210803 5.475340 4.926976 4.904905 3.529439 2.572387 3.535285 8.134386 8.595839 0.000000 2.885867 7.261013 4.119572 2.369655 5.600971 4.197290 4.658489 5.258229 4.623013 2.138037 3.416226 1.096191 3.916171 3.465636 2.199693 4.108429 5.301062 5.729704 0.000000 5.025835 4.921265 6.045614 4.876286 5.608686 6.205100 5.277885 4.658573 2.672619 3.442941 3.932208 2.190044 3.429739 2.156121 1.093516 5.933682 7.020637 3.534605 2.522316 0.000000 3.715633 10.622370 4.875055 4.012216 6.460704 2.088604 5.298983 7.008141 8.009085 4.555909 5.171901 5.201719 6.287492 6.805011 6.296817 1.104796 2.813104 9.110622 5.161090 6.978107 0.000000 3.214862 8.841820 4.541436 3.763513 5.045367 2.180475 4.033482 5.384220 6.268120 3.269319 3.714137 3.863934 4.639009 5.116798 4.749316 1.112598 2.819173 7.345428 4.095204 5.487046 1.799078 0.000000 2.809174 9.668278 4.311351 2.576265 6.291562 2.114697 5.077695 6.557558 7.006158 3.516069 4.518647 3.812216 5.559393 5.775786 4.986509 1.102638 3.448369 8.130882 3.543463 5.536112 1.783768 1.816333 0.000000 2.794994 10.324002 2.457901 4.242147 4.509892 2.114484 3.218271 5.604392 7.612669 3.830875 3.854871 5.154181 5.258329 6.342647 6.261369 3.440284 1.102277 8.762990 5.522106 7.260270 3.817630 3.773070 4.218294 0.000000 3.292504 9.439879 3.671067 4.665574 3.836854 2.179762 2.764003 4.831947 6.846999 3.624335 3.387268 4.862923 4.582158 5.673609 5.750442 2.780075 1.109685 7.935660 5.390893 6.752286 3.137487 2.616617 3.787234 1.802529 0.000000 3.710760 11.140967 3.944366 4.810312 5.556992 2.088316 4.381307 6.590969 8.474343 4.783347 4.918133 5.958807 6.237528 7.229613 7.073160 2.868602 1.105365 9.603045 6.212004 8.005294 2.714798 3.291908 3.829009 1.788161 1.807718 0.000000 0.7492241 0.1634994 0.1481501 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= 201 201 201 202 202 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 44356 LenC2= 7501 LenP2D= 24007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.99D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1586.48810428614 -1585.73647533430 0.751628951835 -1586.70955198626 -0.973076651955 -1586.91598116045 -0.206429174196 -1586.97527782661 -0.059296666157 -1587.02678426688 -0.051506440273 -1587.03081000899 -0.004025742111 -1587.03390829117 -0.003098282181 -1587.03429460239 -0.000386311215 -1587.03431377608 -0.000019173688 -1587.03432066430 -0.000006888220 -1587.03432196057 -0.000001296276 -1587.03431957265 0.000002387925 -1587.03432246708 -0.000002894428 -1587.03432244942 0.000000017654 -1587.03432260166 -0.000000152240 -1587.03432265119 -0.000000049527 -1587.03432265288 -0.000000001691 -1587.03432265334 -0.000000000454 -1587.03432265332 0.000000000017 -1587.03432265330 0.000000000020 -1587.03432265 21 1.583633187871e+03 -6.909526104986e+03 2.152708775858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12472925e+00 -2.04544193e+00 -1.37090500e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.045511902 -0.019647019 -0.077239443 -0.006836237 -0.003207893 -0.009306927 0.047123681 0.150076866 0.013491514 0.050519297 -0.118712511 0.095452309 -0.003457264 0.020660067 -0.007042797 0.013227120 -0.015510709 -0.049112286 0.042382414 0.013821939 -0.005714984 -0.046238021 0.004309073 -0.000663889 0.036638869 0.021070338 0.078785561 -0.063189165 -0.025854498 0.010937506 -0.007818631 -0.001170818 -0.000145258 0.012180483 0.005463545 -0.004474374 0.017208459 0.005562946 0.000545656 0.049400678 -0.007761778 0.028933160 -0.018280177 0.001461274 -0.000270460 0.006050306 0.005233054 0.010677494 0.004356022 0.001788997 0.010687057 -0.076689876 -0.032571968 -0.094004133 0.004743277 -0.001384825 0.003025281 -0.002564855 -0.002417679 0.001782375 0.004148716 0.000915855 -0.003757409 -0.011759740 -0.002568128 -0.004288389 0.001168312 -0.003161275 0.005654781 0.000385825 0.004480705 0.003972951 -0.010501453 0.004438057 -0.005538749 0.003313861 -0.005313616 -0.002386546 0.150076866 0.035877513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1587.14009139401 -1587.14022578010 -0.000134386091 -1587.14021630061 0.000009479483 -1587.14022744303 -0.000011142419 -1587.14022837162 -0.000000928581 -1587.14022355360 0.000004818013 -1587.14022893988 -0.000005386277 -1587.14022879861 0.000000141265 -1587.14022900697 -0.000000208357 -1587.14022901800 -0.000000011028 -1587.14022901892 -0.000000000922 -1587.14022901908 -0.000000000159 -1587.14022901905 0.000000000027 -1587.14022901910 -0.000000000049 -1587.14022902 14 1.581618770238e+03 -6.743844076063e+03 2.071718082402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.317754 -88.119569 -18.919465 -18.782450 -18.780532 -14.114267 -14.111542 -14.088883 -14.059290 -10.039615 -10.038523 -10.013670 -10.011739 -9.994999 -9.976175 -9.974772 -9.948817 -9.938956 -7.908430 -7.721026 -5.928276 -5.926329 -5.925985 -5.744587 -5.735113 -5.733895 -1.113586 -0.993728 -0.943233 -0.899559 -0.878316 -0.870549 -0.862648 -0.804903 -0.781028 -0.741148 -0.692303 -0.675756 -0.661481 -0.641445 -0.628323 -0.579256 -0.540246 -0.531379 -0.510287 -0.494121 -0.473544 -0.466294 -0.442980 -0.434793 -0.433068 -0.423104 -0.420179 -0.414249 -0.402012 -0.388509 -0.383313 -0.380286 -0.379504 -0.371398 -0.357947 -0.342393 -0.341739 -0.308771 -0.306712 -0.288937 -0.274316 -0.260756 -0.257962 -0.255670 -0.253870 -0.241648 -0.223168 -0.168419 -0.109621 -0.105492 -0.079092 -0.065048 -0.052993 -0.041775 -0.028874 -0.020549 0.000036 0.005970 0.014502 0.062387 0.066960 0.076048 0.084793 0.094986 0.109190 0.128578 0.135537 0.139289 0.148306 0.157339 0.160751 0.168858 0.184359 0.190703 0.191588 0.199813 0.211186 0.216658 0.224132 0.238237 0.247072 0.256962 0.274778 0.284448 0.289113 0.292949 0.303528 0.308472 0.311798 0.314239 0.334947 0.340482 0.341842 0.361688 0.369356 0.376081 0.378980 0.389365 0.398729 0.407486 0.426801 0.447620 0.452888 0.464629 0.481102 0.494506 0.507213 0.510188 0.534497 0.542865 0.551290 0.557961 0.562596 0.577224 0.584666 0.591207 0.612642 0.616115 0.634098 0.647043 0.654481 0.664458 0.677143 0.695461 0.715291 0.726045 0.752429 0.759360 0.773920 0.800242 0.813219 0.822923 0.848069 0.860565 0.870581 0.896886 0.916529 0.921537 0.940763 0.958338 0.967174 0.987967 1.054171 1.063399 1.069633 1.085572 1.098564 1.110715 1.144657 1.175478 1.193999 1.215371 1.297846 1.331357 1.350662 1.365253 1.427926 1.445575 1.564894 1.600570 5.057392 5.068112 5.070900 5.090428 5.130294 5.150413 7.333847 7.415542 22.223792 22.357553 22.486677 22.521699 22.534332 22.562400 22.606009 22.621176 22.717353 31.417852 31.427930 31.439611 31.464635 41.368238 41.420513 41.442002 191.569219 191.660269 121.098312 121.095975 29.116024 29.118645 29.118474 22.046556 22.046126 22.041711 22.048562 15.954227 15.956648 15.950287 15.949628 15.953269 15.954584 15.954429 15.957348 15.957209 18.407845 18.391919 17.469463 17.477523 17.476485 17.449722 17.467056 17.468560 2.357206 2.563211 2.125480 2.844453 2.216928 1.966699 1.940374 1.995501 1.935924 2.215953 2.122559 1.472485 2.081164 2.025621 1.770323 1.797957 1.844088 1.829448 1.563227 1.520001 1.451544 1.827903 1.589510 1.393617 1.461719 2.041646 1.717237 1.647483 2.114264 1.971534 1.439971 1.697127 1.242351 1.461432 1.206912 1.479650 2.184697 1.621605 2.062649 1.666876 2.135771 2.177613 2.227043 1.976460 2.329350 1.805300 1.762931 2.046637 2.978922 2.270208 1.690315 2.089277 2.599526 3.108896 2.973000 2.518634 2.906894 2.694549 3.080580 1.280209 2.163358 1.550023 1.378029 1.327095 1.251888 1.162569 1.864599 1.313622 1.546441 1.225111 1.447180 1.449380 1.447289 1.407165 2.331211 1.274807 1.210813 1.572290 1.384549 1.637902 1.636156 1.591986 1.491490 1.410053 1.822177 1.730799 1.927193 2.146397 2.101461 2.351330 1.972788 2.271481 1.862143 1.939683 1.849756 1.889907 2.024881 2.153717 1.972141 1.960136 2.363476 2.328495 2.144089 2.094425 1.916855 2.267178 2.055145 2.320483 2.711586 2.558991 2.850671 2.445198 2.786689 2.146997 2.444092 2.098163 2.352718 2.189049 2.477395 2.706747 2.518600 2.568741 2.365027 2.315434 2.485135 2.437440 2.529481 2.622606 2.305580 2.710073 3.829709 2.938434 2.687737 2.585113 3.009677 2.736272 2.997137 2.828723 2.718941 3.099726 2.919453 2.886664 2.959007 2.941943 2.906281 2.805057 2.888202 2.748147 2.683537 2.754461 2.876662 2.815746 3.843936 3.882711 4.020126 3.425450 4.529363 4.614928 4.747648 4.774635 13.876413 13.845199 13.844017 13.821667 13.862003 13.932165 29.725894 29.759550 57.414849 57.401247 57.390722 57.407462 57.414082 57.398508 57.399111 57.395386 57.384503 80.065647 80.072636 80.068284 80.064127 105.846944 105.854686 105.851849 495.265318 495.326615 1.581618770238D+03 PT2897.700S Fri Jul 7 01:31:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O N N N N C C C C C C C C C H H H H H H H H 1.156161 0.240616 -0.516961 -0.530079 -0.084371 -0.320214 -0.003442 -0.010755 0.157952 -0.321436 0.124959 -0.170154 -0.045831 0.315853 -0.349175 -0.612487 -0.595168 -0.482306 0.282666 0.264671 0.259164 0.219707 0.265019 0.290851 0.221587 0.243173 0.00000 -14.11427 -14.11154 -14.08888 -14.05929 -10.03962 -10.03852 -10.01367 -10.01174 -9.99500 -9.97617 -9.97477 -9.94882 -9.93896 -7.90843 -7.72103 -5.92828 -5.92633 -5.92599 -5.74459 -5.73511 -5.73390 -1.11359 -0.99373 -0.94323 -0.89956 -0.87832 -0.87055 -0.86265 -0.80490 -0.78103 -0.74115 -0.69230 -0.67576 -0.66148 -0.64144 -0.62832 -0.57926 -0.54025 -0.53138 -0.51029 -0.49412 -0.47354 -0.46629 -0.44298 -0.43479 -0.43307 -0.42310 -0.42018 -0.41425 -0.40201 -0.38851 -0.38331 -0.38029 -0.37950 -0.37140 -0.35795 -0.34239 -0.34174 -0.30877 -0.30671 -0.28894 -0.27432 -0.26076 -0.25796 -0.25567 -0.25387 -0.24165 -0.22317 -0.16842 -0.10962 -0.10549 -0.07909 -0.06505 -0.05299 -0.04178 -0.02887 -0.02055 0.00004 0.00597 0.01450 0.06239 0.06696 0.07605 0.08479 0.09499 0.10919 0.12858 0.13554 0.13929 0.14831 0.15734 0.16075 0.16886 0.18436 0.19070 0.19159 0.19981 0.21119 0.21666 0.22413 0.23824 0.24707 0.25696 0.27478 0.28445 0.28911 0.29295 0.30353 0.30847 0.31180 0.31424 0.33495 0.34048 0.34184 0.36169 0.36936 0.37608 0.37898 0.38937 0.39873 0.40749 0.42680 0.44762 0.45289 0.46463 0.48110 0.49451 0.50721 0.51019 0.53450 0.54287 0.55129 0.55796 0.56260 0.57722 0.58467 0.59121 0.61264 0.61611 0.63410 0.64704 0.65448 0.66446 0.67714 0.69546 0.71529 0.72604 0.75243 0.75936 0.77392 0.80024 0.81322 0.82292 0.84807 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74106 1.22734 0.97823 1.00492 1.13921 0.59575 1.79601 1.79669 1.79745 0.20992 0.20757 0.20981 0.68165 0.71238 0.69647 0.48925 0.23730 0.48655 0.74110 1.22727 0.97857 1.00729 1.10795 0.81426 1.78844 1.80357 1.80258 0.21351 0.21011 0.21036 0.56142 0.76256 0.74826 0.24698 0.78992 0.77372 1.13289 0.85886 0.98307 1.01959 1.21432 0.87551 1.16550 0.48113 0.31641 0.45815 1.13285 0.85889 0.98006 1.01250 1.23251 0.90848 1.12502 0.49803 0.33870 0.44749 1.13297 0.85851 1.01382 0.92499 0.87773 1.17255 1.19622 0.15781 0.37329 0.40834 1.15974 0.83054 0.85410 0.81748 1.10770 0.92919 0.86892 0.42876 0.07171 0.17850 1.16041 0.82944 0.94674 0.87938 0.89538 0.91181 0.89597 0.14951 0.14174 0.22301 1.16041 0.82949 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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 S S O O O N N N N C C C C C C C C C H H H H H H H H 0.992430 0.212137 -0.505432 -0.534534 -0.116227 -0.246633 -0.033390 -0.004737 0.336547 -0.244786 0.194632 -0.188757 -0.083145 0.462329 -0.385891 -0.604218 -0.598889 -0.740227 0.309435 0.275798 0.255260 0.212634 0.275361 0.285876 0.226142 0.248284 0.00000 -7.71718380e-01 -1.47523994e+00 -1.10166254e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9615 -3.7497 -2.8001 5.0743 -137.8526 -122.3994 -117.3681 3.8297 -20.1629 2.8055 -11.9792 3.4739 8.5053 3.8297 -20.1629 2.8055 97.0114 44.0807 -10.7753 23.0363 22.5954 -54.4747 35.7144 12.3484 4.1686 7.9717 -7755.3309 -1114.8067 -837.1672 -2.3921 54.2685 -20.9020 186.0769 193.3672 180.1875 -1458.0137 -1345.5299 -325.8880 93.3558 20.9061 -7.2303 0 -1587.140229 7.237E-9 2.547E-4 -8.9062672,2.5827778,6.3234895,2.8473057,-14.9906503,2.0857914 C01 [X(C9H8N4O3S2)] -0.7717184 -1.4752399 -1.1016625 @ -0.000072807 0.000067314 -0.000096956 -0.000009999 -0.000092170 0.000051113 0.000045648 -0.000042447 0.000024541 0.000030187 -0.000062007 0.000061662 0.000021422 -0.000077820 -0.000227194 0.000035137 0.000033474 0.000198457 -0.000321490 0.000126034 0.000277485 0.000233297 0.000029632 0.000137642 -0.000161243 -0.001589868 0.000490612 0.000138039 -0.000043426 -0.000082732 0.000197098 -0.000036542 -0.000202861 -0.000122725 -0.000003461 -0.000001876 -0.000076677 0.000093482 -0.000001117 -0.000309258 0.000628014 -0.000129363 0.000181407 0.000032665 -0.000021991 -0.000030122 -0.000091184 -0.000084079 -0.000038159 -0.000005581 -0.000062861 0.000319001 0.000977681 -0.000293904 -0.000001247 -0.000017200 0.000014137 -0.000009326 -0.000029087 0.000020130 0.000006595 0.000021698 -0.000013108 -0.000040477 0.000019541 -0.000021563 -0.000007150 -0.000002903 -0.000004448 -0.000002131 0.000034086 -0.000009180 -0.000020296 0.000007442 -0.000015810 0.000015275 0.000022632 -0.000006735 276.25129999999984 AuxInfo=1/0/N:16,17,15,12,18,14,10,13,11,9,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,15.1,17.1/rA:26SS1O1O1ONN2N2N2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;s1;s1;;s1;s5;s5;;s1;s7s10;s10;s8s11;s9s13;s12s14;s6;s6;s2s9;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000127043 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8N4O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.25129999999984 0 1 AuxInfo=1/0/N:16,17,15,12,18,14,10,13,11,9,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,15.1,17.1/rA:26SS1O1O1ONN2N2N2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;s1;s1;;s1;s5;s5;;s1;s7s10;s10;s8s11;s9s13;s12s14;s6;s6;s2s9;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2396.inp" -scrdir="/scratch/" chk=000127043-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 000127043 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001604 0.000265 0.198210 0.033077 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.390189e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.3670136123 212 488 212 73 73 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 26 26 26 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 0 276.25129999999984 AuxInfo=1/0/N:16,17,15,12,18,14,10,13,11,9,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,15.1,17.1/rA:26SS1O1O1ONN2N2N2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;s1;s1;;s1;s5;s5;;s1;s7s10;s10;s8s11;s9s13;s12s14;s6;s6;s2s9;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.009858 0.000000 1.619715 9.640237 0.000000 1.625062 9.433427 2.849027 0.000000 4.822289 6.526023 4.823053 6.219085 0.000000 1.870924 9.915169 2.801529 2.786099 5.183779 0.000000 3.424827 7.288375 3.456633 4.897656 1.446156 3.816364 0.000000 5.265573 5.090164 5.514351 6.415413 1.440781 5.864661 2.398939 0.000000 6.179896 2.830110 6.860775 6.666568 4.345765 7.139684 4.745602 2.980801 0.000000 1.919824 7.094601 2.870853 2.778818 3.623464 3.120385 2.537981 3.642263 4.264648 0.000000 2.955460 6.504795 3.423505 4.137055 2.208863 3.763165 1.363511 2.316157 3.771074 1.426837 0.000000 2.839964 6.489743 3.945137 2.943799 4.565310 4.108548 3.743815 4.163261 3.738541 1.389160 2.429329 0.000000 4.299917 5.076059 4.792971 5.254161 2.199540 5.120946 2.311146 1.357209 2.436760 2.491048 1.460003 2.820057 0.000000 4.818702 4.191685 5.545261 5.360047 3.628305 5.818427 3.672486 2.526586 1.361649 2.903071 2.530612 2.480458 1.447920 0.000000 4.207553 5.090299 5.166278 4.360435 4.569836 5.364853 4.184843 3.734442 2.427023 2.465794 2.839060 1.434711 2.433518 1.404634 0.000000 2.780856 9.675659 4.102197 3.149767 5.669386 1.477686 4.469110 6.117670 7.006084 3.469339 4.176795 4.103858 5.297151 5.768529 5.225460 0.000000 2.805960 10.151046 3.080617 4.104726 4.621789 1.479303 3.359010 5.603721 7.452091 3.728522 3.836803 4.962292 5.190238 6.190151 6.057282 2.525525 0.000000 7.390640 1.619310 8.045703 7.845065 5.201616 8.322211 5.800380 3.768456 1.210803 5.475340 4.926976 4.904905 3.529439 2.572387 3.535285 8.134386 8.595840 0.000000 2.885868 7.261013 4.119572 2.369655 5.600971 4.197290 4.658489 5.258229 4.623013 2.138037 3.416226 1.096191 3.916171 3.465636 2.199693 4.108429 5.301062 5.729704 0.000000 5.025835 4.921265 6.045614 4.876286 5.608687 6.205100 5.277884 4.658572 2.672619 3.442942 3.932208 2.190044 3.429738 2.156122 1.093516 5.933682 7.020637 3.534605 2.522316 0.000000 3.715633 10.622370 4.875054 4.012216 6.460704 2.088604 5.298983 7.008141 8.009086 4.555909 5.171900 5.201719 6.287492 6.805011 6.296818 1.104796 2.813103 9.110622 5.161090 6.978107 0.000000 3.214863 8.841820 4.541436 3.763514 5.045368 2.180475 4.033482 5.384220 6.268120 3.269320 3.714137 3.863934 4.639009 5.116798 4.749317 1.112598 2.819173 7.345428 4.095204 5.487046 1.799078 0.000000 2.809173 9.668278 4.311350 2.576264 6.291562 2.114696 5.077695 6.557558 7.006158 3.516069 4.518647 3.812215 5.559393 5.775786 4.986509 1.102638 3.448368 8.130883 3.543463 5.536112 1.783769 1.816334 0.000000 2.794994 10.324001 2.457900 4.242148 4.509892 2.114484 3.218271 5.604392 7.612669 3.830874 3.854871 5.154181 5.258330 6.342647 6.261369 3.440284 1.102277 8.762990 5.522107 7.260270 3.817630 3.773070 4.218294 0.000000 3.292504 9.439880 3.671067 4.665575 3.836855 2.179763 2.764003 4.831948 6.847000 3.624335 3.387268 4.862924 4.582158 5.673609 5.750442 2.780075 1.109685 7.935660 5.390893 6.752286 3.137487 2.616617 3.787235 1.802529 0.000000 3.710760 11.140967 3.944365 4.810312 5.556993 2.088317 4.381308 6.590970 8.474343 4.783347 4.918133 5.958807 6.237528 7.229613 7.073160 2.868603 1.105364 9.603046 6.212004 8.005294 2.714799 3.291909 3.829009 1.788161 1.807718 0.000000 C9H8N4O3S2 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 0 276.25129999999984 AuxInfo=1/0/N:16,17,15,12,18,14,10,13,11,9,8,7,6,3,4,5,2,1/E:(1,2)(14,15)/CRV:3.3,4.3,5.2,6.3,7.3,8.3,9.3,10.2,11.2,12.2,14.1,15.1,17.1/rA:26SS1O1O1ONN2N2N2C3C3C3C3C3C3CCC2HHHHHHHH/rB:;s1;s1;;s1;s5;s5;;s1;s7s10;s10;s8s11;s9s13;s12s14;s6;s6;s2s9;s12;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7492241 0.1634994 0.1481501 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= 8778 NPrTT= 44356 LenC2= 7501 LenP2D= 24007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.99D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 199 199 200 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1586.57238225862 -1586.23605153536 0.336330723256 -1582.83380586892 3.402245666442 -1586.31313643127 -3.479330562347 -1587.10537878401 -0.792242352742 -1587.02256433532 0.082814448686 -1587.12992123300 -0.107356897679 -1587.13807244652 -0.008151213520 -1587.13960570922 -0.001533262703 -1587.14013768631 -0.000531977087 -1587.14019755558 -0.000059869269 -1587.14020339434 -0.000005838756 -1587.14020418800 -0.000000793667 -1587.14021050678 -0.000006318773 -1587.14008101980 0.000129486976 -1587.14021554114 -0.000134521337 -1587.14022444193 -0.000008900792 -1587.14022452470 -0.000000082775 -1587.14022468877 -0.000000164069 -1587.14022472827 -0.000000039500 -1587.14022473044 -0.000000002170 -1587.14022473162 -0.000000001178 -1587.14022473186 -0.000000000241 -1587.14022473186 -0.000000000002 -1587.14022473185 0.000000000012 -1587.14022473 25 1.581618661797e+03 -6.743843857858e+03 2.071717957717e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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=259734057. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.25D-14 1.23D-09 XBig12= 2.19D+03 3.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.25D-14 1.23D-09 XBig12= 1.26D+03 8.41D+00. 78 vectors produced by pass 2 Test12= 1.25D-14 1.23D-09 XBig12= 6.14D+00 2.47D-01. 78 vectors produced by pass 3 Test12= 1.25D-14 1.23D-09 XBig12= 7.97D-03 1.93D-02. 72 vectors produced by pass 4 Test12= 1.25D-14 1.23D-09 XBig12= 8.82D-06 7.19D-04. 23 vectors produced by pass 5 Test12= 1.25D-14 1.23D-09 XBig12= 5.06D-09 1.14D-05. 4 vectors produced by pass 6 Test12= 1.25D-14 1.23D-09 XBig12= 1.03D-12 1.69D-07. 1 vectors produced by pass 7 Test12= 1.25D-14 1.23D-09 XBig12= 1.41D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-14 Solved reduced A of dimension 412 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.992 -7.803 165.514 2.584 -0.186 107.998 928.397 -6.256 439.755 37.136 -14.395 221.984 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1632.200S Fri Jul 7 01:38:14 2017 -88.31776 -88.11957 -18.91947 -18.78246 -18.78053 -14.11426 -14.11154 -14.08888 -14.05930 -10.03961 -10.03853 -10.01367 -10.01174 -9.99499 -9.97618 -9.97478 -9.94882 -9.93896 -7.90843 -7.72103 -5.92828 -5.92633 -5.92599 -5.74459 -5.73511 -5.73390 -1.11358 -0.99373 -0.94323 -0.89956 -0.87831 -0.87055 -0.86266 -0.80490 -0.78103 -0.74115 -0.69230 -0.67576 -0.66148 -0.64144 -0.62832 -0.57926 -0.54025 -0.53138 -0.51029 -0.49413 -0.47354 -0.46629 -0.44298 -0.43480 -0.43307 -0.42310 -0.42018 -0.41425 -0.40201 -0.38851 -0.38332 -0.38029 -0.37951 -0.37140 -0.35795 -0.34239 -0.34174 -0.30877 -0.30671 -0.28894 -0.27432 -0.26076 -0.25796 -0.25567 -0.25387 -0.24165 -0.22317 -0.16842 -0.10963 -0.10549 -0.07909 -0.06505 -0.05299 -0.04178 -0.02888 -0.02054 0.00004 0.00598 0.01450 0.06239 0.06696 0.07603 0.08479 0.09498 0.10920 0.12856 0.13553 0.13928 0.14831 0.15733 0.16074 0.16885 0.18436 0.19071 0.19160 0.19980 0.21117 0.21667 0.22413 0.23822 0.24707 0.25692 0.27477 0.28444 0.28910 0.29294 0.30352 0.30848 0.31180 0.31423 0.33492 0.34049 0.34184 0.36165 0.36935 0.37608 0.37898 0.38934 0.39873 0.40746 0.42680 0.44761 0.45286 0.46462 0.48113 0.49454 0.50723 0.51021 0.53450 0.54287 0.55129 0.55797 0.56260 0.57724 0.58467 0.59122 0.61265 0.61609 0.63411 0.64705 0.65448 0.66449 0.67714 0.69544 0.71531 0.72600 0.75243 0.75936 0.77391 0.80025 0.81322 0.82291 0.84805 0.86058 0.87059 0.89688 0.91652 0.92154 0.94079 0.95834 0.96719 0.98796 1.05412 1.06338 1.06967 1.08560 1.09858 1.11073 1.14467 1.17546 1.19399 1.21538 1.29786 1.33137 1.35061 1.36525 1.42794 1.44558 1.56490 1.60057 5.05738 5.06811 5.07090 5.09043 5.13028 5.15041 7.33384 7.41554 22.22379 22.35755 22.48667 22.52170 22.53433 22.56239 22.60601 22.62118 22.71735 31.41785 31.42792 31.43961 31.46464 41.36824 41.42051 41.44201 191.56922 191.66027 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 S S O O O N N N N C C C C C C C C C H H H H H H H H 0.992336 0.212149 -0.505421 -0.534530 -0.116225 -0.246597 -0.033421 -0.004773 0.336519 -0.244716 0.194806 -0.188814 -0.083053 0.462261 -0.385892 -0.604227 -0.598941 -0.740221 0.309386 0.275803 0.255257 0.212634 0.275352 0.285899 0.226140 0.248290 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O N N N N C C C C C C C C C 0.992336 0.212149 -0.505421 -0.534530 -0.116225 -0.246597 -0.033421 -0.004773 0.336519 -0.244716 0.194806 0.120572 -0.083053 0.462261 -0.110090 0.139017 0.161388 -0.740221 0.00000 6.97143468e-01 -5.88088448e-01 1.77606416e+00 3.85992237e+02 -7.80343960e+00 1.65514294e+02 2.58375260e+00 -1.85533850e-01 1.07998133e+02 -4.0547 -2.6866 -0.0016 -0.0011 0.0014 7.4040 19.6064 22.1224 35.8057 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 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