Gaussian 09 GINC-KIMIK2064 CBGUSER 000266025 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.1615999999999 0 1 AuxInfo=1/0/N:9,14,11,15,8,13,10,12,6,7,2,3,4,5,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s1;s8;s1s6;s10;s2s3s8;s7;s11s13;s6s13;s8;s9;s9;s9;s11;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7828.inp" -scrdir="/scratch/" chk=000266025.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 000266025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 (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 1 1 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 11 11 13 13 14 15 8 10 12 23 12 7 7 10 15 13 9 12 16 17 18 19 11 14 20 14 15 21 22 1.8205 1.7482 1.3764 0.9957 1.2038 1.2191 1.2197 1.3616 1.3525 1.47 1.5145 1.5102 1.1254 1.1002 1.1003 1.1037 1.4072 1.3915 1.0911 1.4086 1.4135 1.0973 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 10 4 4 5 1 1 1 9 9 12 8 8 8 17 17 18 1 1 6 10 10 14 2 2 3 7 7 14 11 11 13 6 6 13 1 2 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 23 15 5 13 13 9 12 16 12 16 16 17 18 19 18 19 19 6 11 11 14 20 20 3 8 8 14 15 15 13 21 21 13 22 22 105.0105 112.6319 118.1851 125.2111 117.5443 117.2445 106.2883 107.4387 111.0031 111.7702 111.0715 109.1923 113.1596 111.935 110.464 107.4539 106.7792 106.7013 117.4744 118.6685 123.8566 117.8772 121.2646 120.8561 120.5582 109.1883 130.2532 120.2118 119.974 119.8141 118.9269 121.3948 119.6783 121.3393 117.4807 121.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 23 23 15 15 10 10 4 4 5 5 1 1 1 12 12 12 16 16 16 1 1 9 9 16 16 1 1 6 6 10 10 20 20 7 7 15 15 7 7 14 14 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 8 8 8 10 10 12 12 10 10 15 15 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 9 12 16 6 11 3 8 1 11 13 22 14 15 14 15 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 14 20 14 20 13 21 13 21 11 21 11 21 6 22 6 22 167.2333 -72.9786 46.3423 -3.6315 176.6032 1.3899 -178.813 179.9634 -0.2846 0.2983 -179.7683 0.1501 -179.9756 -179.9812 -0.1069 57.7874 -63.8104 177.4417 -59.1418 179.2604 60.5126 178.6343 57.0366 -61.7113 167.9854 -12.2436 -75.7824 103.9886 47.512 -132.7169 179.9572 -0.5698 0.208 179.681 -0.142 179.783 -179.6173 0.3077 -179.9605 0.1132 0.165 -179.7613 179.8776 -0.0534 -0.2476 179.8214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5416 LenP2D= 17906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.29D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00572 0.00703 0.00766 0.01587 0.01944 0.01969 0.01997 0.02046 0.02084 0.02111 0.02205 0.02551 0.03118 0.04461 0.05103 0.05336 0.05653 0.05905 0.08072 0.09747 0.15543 0.15882 0.15965 0.16001 0.16016 0.16065 0.16129 0.17568 0.19251 0.20515 0.22316 0.23185 0.24362 0.24814 0.24973 0.24995 0.25008 0.25079 0.25194 0.27082 0.29686 0.30844 0.31676 0.32010 0.33023 0.33307 0.33446 0.33673 0.33705 0.33989 0.34709 0.40473 0.42855 0.44107 0.45965 0.48515 0.49678 0.50732 0.53504 0.72078 0.95593 1.01029 RFO step: Lambda=-1.81312665D-07. 1 2 3 0.00237055 0.00000344 0.00000000 0.00000257 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.57428 3.42516 2.64956 1.88092 2.35226 2.44466 2.44332 2.57634 2.56666 2.78173 2.91850 2.89035 2.08036 2.08598 2.08461 2.08476 2.69086 2.64867 2.06658 2.67781 2.66936 2.06535 2.06605 1.75487 1.90734 2.06497 2.16898 2.05553 2.05867 1.88662 1.94163 1.86647 1.94766 1.94128 1.87900 1.94747 1.92674 1.90343 1.89697 1.89412 1.89411 2.06884 2.06363 2.15071 2.06684 2.10574 2.11060 2.14131 1.89543 2.24567 2.09162 2.09460 2.09696 2.06216 2.13101 2.09002 2.12474 2.05347 2.10497 2.96316 -1.17588 0.87141 -0.02973 3.11522 0.02230 3.12484 -3.13875 -0.00069 0.00001 3.14075 0.00664 -3.13566 -3.13657 0.00432 1.07105 -1.04038 -3.11989 -1.06941 3.10234 1.02284 3.11509 1.00366 -1.07585 2.87476 -0.30893 -1.29977 1.79972 0.83510 -2.34859 3.13928 -0.00809 0.00121 3.13702 -0.00101 3.13823 -3.13681 0.00243 3.14128 0.00198 0.00039 -3.13891 -3.14075 0.00171 0.00013 -3.14059 0.00003 -0.00005 0.00000 0.00003 0.00004 0.00004 0.00001 0.00002 0.00000 -0.00007 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00004 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00002 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00009 -0.00007 -0.00007 -0.00005 0.00031 0.00005 0.00004 0.00023 -0.00014 0.00000 0.00015 -0.00001 0.00000 0.00002 0.00003 -0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00031 0.00030 0.00029 0.00027 0.00029 0.00028 -0.00019 -0.00022 0.00019 0.00016 -0.00010 -0.00007 -0.00007 -0.00004 -0.00002 -0.00004 -0.00003 -0.00005 0.00007 -0.00008 0.00008 -0.00007 0.00025 -0.00019 0.00002 0.00002 0.00008 0.00003 -0.00003 0.00014 -0.00004 -0.00039 0.00013 0.00001 -0.00014 0.00004 0.00004 0.00002 0.00022 -0.00004 0.00001 0.00012 -0.00005 0.00001 -0.00001 0.00028 -0.00005 0.00020 0.00020 -0.00011 -0.00008 -0.00006 0.00009 -0.00005 -0.00057 0.00035 0.00026 -0.00007 -0.00001 0.00009 0.00008 -0.00002 -0.00007 0.00026 0.00009 -0.00035 0.00012 -0.00006 -0.00006 0.00034 -0.00011 -0.00026 0.00007 0.00011 -0.00018 0.00011 0.00006 -0.00018 0.00009 0.00000 -0.00010 0.00219 0.00149 0.00183 0.00076 0.00186 -0.00015 -0.00091 0.00078 -0.00039 -0.00013 0.00052 0.00016 0.00015 0.00002 0.00001 0.00032 0.00027 0.00031 0.00061 0.00056 0.00061 0.00042 0.00038 0.00042 -0.00456 -0.00536 -0.00497 -0.00577 -0.00471 -0.00551 -0.00055 -0.00063 0.00061 0.00053 -0.00030 -0.00034 -0.00022 -0.00026 -0.00019 -0.00015 -0.00018 -0.00014 0.00042 -0.00025 0.00041 -0.00025 0.00025 -0.00016 0.00002 0.00003 0.00007 0.00005 0.00000 0.00011 -0.00003 -0.00040 0.00012 -0.00002 -0.00009 0.00003 0.00003 0.00001 0.00018 -0.00004 0.00001 0.00012 -0.00004 0.00000 0.00000 0.00023 -0.00002 0.00019 0.00018 -0.00011 -0.00007 -0.00008 0.00003 -0.00001 -0.00052 0.00033 0.00027 -0.00006 0.00001 0.00006 0.00007 -0.00001 -0.00007 0.00022 0.00008 -0.00030 0.00010 -0.00006 -0.00004 0.00028 -0.00008 -0.00024 0.00007 0.00010 -0.00017 0.00011 0.00006 -0.00017 0.00008 0.00001 -0.00009 0.00210 0.00142 0.00176 0.00071 0.00217 -0.00010 -0.00087 0.00101 -0.00052 -0.00012 0.00067 0.00015 0.00016 0.00004 0.00004 0.00028 0.00023 0.00027 0.00062 0.00057 0.00062 0.00041 0.00035 0.00040 -0.00425 -0.00506 -0.00468 -0.00550 -0.00442 -0.00524 -0.00074 -0.00085 0.00079 0.00068 -0.00040 -0.00041 -0.00029 -0.00030 -0.00020 -0.00019 -0.00020 -0.00019 0.00049 -0.00033 0.00049 -0.00032 3.57453 3.42500 2.64957 1.88095 2.35233 2.44471 2.44332 2.57645 2.56663 2.78134 2.91862 2.89033 2.08027 2.08601 2.08464 2.08477 2.69104 2.64863 2.06659 2.67793 2.66932 2.06535 2.06605 1.75510 1.90732 2.06516 2.16916 2.05542 2.05860 1.88655 1.94166 1.86646 1.94714 1.94160 1.87927 1.94741 1.92674 1.90349 1.89704 1.89411 1.89404 2.06906 2.06371 2.15041 2.06694 2.10567 2.11056 2.14159 1.89535 2.24543 2.09169 2.09471 2.09679 2.06227 2.13107 2.08985 2.12482 2.05349 2.10488 2.96526 -1.17446 0.87317 -0.02903 3.11738 0.02220 3.12397 -3.13774 -0.00122 -0.00011 3.14142 0.00679 -3.13551 -3.13654 0.00435 1.07133 -1.04015 -3.11961 -1.06879 3.10292 1.02345 3.11550 1.00402 -1.07545 2.87051 -0.31399 -1.30446 1.79422 0.83068 -2.35382 3.13854 -0.00894 0.00200 3.13771 -0.00141 3.13782 -3.13709 0.00213 3.14107 0.00179 0.00018 -3.13910 -3.14027 0.00139 0.00062 -3.14091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000021 0.009152 0.002371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.172785e-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 1 1 2 2 3 4 5 6 6 7 8 8 8 9 9 9 10 11 11 13 13 14 15 8 10 12 23 12 7 7 10 15 13 9 12 16 17 18 19 11 14 20 14 15 21 22 1.8914 1.8125 1.4021 0.9953 1.2448 1.2937 1.293 1.3633 1.3582 1.472 1.5444 1.5295 1.1009 1.1039 1.1031 1.1032 1.4239 1.4016 1.0936 1.417 1.4126 1.0929 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 8 12 10 4 4 5 1 1 1 9 9 12 8 8 8 17 17 18 1 1 6 10 10 14 2 2 3 7 7 14 11 11 13 6 6 13 1 2 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 23 15 5 13 13 9 12 16 12 16 16 17 18 19 18 19 19 6 11 11 14 20 20 3 8 8 14 15 15 13 21 21 13 22 22 100.5467 109.2827 118.3141 124.2735 117.7734 117.9531 108.0956 111.2472 106.9407 111.5927 111.2269 107.6585 111.5819 110.3939 109.0585 108.6882 108.525 108.5246 118.5359 118.2373 123.2265 118.421 120.6497 120.9284 122.6879 108.6002 128.6673 119.8412 120.012 120.1468 118.153 122.0978 119.7491 121.7386 117.6554 120.6059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 23 23 15 15 10 10 4 4 5 5 1 1 1 12 12 12 16 16 16 1 1 9 9 16 16 1 1 6 6 10 10 20 20 7 7 15 15 7 7 14 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 8 8 8 10 10 12 12 10 10 15 15 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 9 12 16 6 11 3 8 1 11 13 22 14 15 14 15 17 18 19 17 18 19 17 18 19 2 3 2 3 2 3 14 20 14 20 13 21 13 21 11 21 11 21 6 22 6 169.7767 -67.3731 49.9279 -1.7036 178.4888 1.2778 179.0404 -179.8371 -0.0397 0.0006 179.9519 0.3802 -179.6602 -179.7124 0.2472 61.3666 -59.6093 -178.7563 -61.2729 177.7512 58.6043 178.4815 57.5056 -61.6414 164.7115 -17.7005 -74.4716 103.1165 47.8476 -134.5643 179.8673 -0.4638 0.0694 179.7383 -0.0578 179.8073 -179.7258 0.1394 179.9818 0.1134 0.0223 -179.8461 -179.9519 0.0982 0.0076 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1615999999999 AuxInfo=1/0/N:9,14,11,15,8,13,10,12,6,7,2,3,4,5,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s1;s8;s1s6;s10;s2s3s8;s7;s11s13;s6s13;s8;s9;s9;s9;s11;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.926121 0.000000 2.961665 2.242401 0.000000 6.623255 8.356761 7.393063 0.000000 6.574001 7.321460 6.868091 2.165285 0.000000 2.665769 3.888959 3.415015 4.712677 4.090264 0.000000 5.948371 7.308461 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6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22735 0.97764 1.00726 1.08329 0.83703 1.79065 1.79832 1.80834 0.21136 0.21073 0.20896 0.61107 0.70201 0.83154 0.25320 0.54725 0.82186 1.13230 0.85945 0.94996 0.87613 1.25192 1.01009 1.20505 0.49613 0.21774 0.42014 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0.86877 0.94939 0.76414 0.19363 0.17206 0.18477 0.49162 0.18015 0.50897 0.25254 0.50832 0.24299 0.50604 0.24014 0.51136 0.22754 0.50445 0.20272 0.50442 0.20400 0.46924 0.14771 -4.7033 1.1313 0.8484 4.9113 -104.3479 -85.2676 -96.6100 8.2264 -4.3684 1.7750 -8.9394 10.1409 -1.2015 8.2264 -4.3684 1.7750 -110.1197 -37.6739 19.3748 5.0991 -1.6373 5.0254 31.3658 -7.9331 -19.2951 -9.5547 -4832.4782 -741.3724 -330.8170 1.3601 -47.4013 52.1357 28.0097 -64.1455 -3.2906 -865.4927 -786.3427 -187.1655 64.8735 21.4766 -21.5725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1615999999999 AuxInfo=1/0/N:9,14,11,15,8,13,10,12,6,7,2,3,4,5,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s1;s8;s1s6;s10;s2s3s8;s7;s11s13;s6s13;s8;s9;s9;s9;s11;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059549 0.000000 3.121524 2.323870 0.000000 6.755015 8.291684 7.430639 0.000000 6.713148 7.107859 6.781429 2.286731 0.000000 2.739497 3.746436 3.331868 4.788850 4.144038 0.000000 6.032005 7.138238 6.487145 1.293659 1.292950 3.755322 0.000000 1.891427 2.381861 2.503576 7.610440 6.986860 2.887210 6.636266 0.000000 2.788784 3.046906 3.450963 9.093061 8.510931 4.410507 8.149667 1.544405 0.000000 1.812518 4.387073 3.439463 4.975549 4.939435 1.363343 4.219516 2.849159 4.217163 0.000000 2.784784 5.763317 4.539390 4.181195 4.789192 2.452306 3.770167 4.209242 5.472963 1.423941 0.000000 2.830840 1.402084 1.244762 7.609659 6.785376 3.027177 6.571763 1.529507 2.542276 3.311660 4.637750 0.000000 4.560437 6.006669 5.253796 2.369629 2.371265 2.420457 1.472030 5.251388 6.747860 2.747933 2.418003 5.296546 0.000000 4.086590 6.465423 5.353034 2.781253 3.656373 2.839578 2.500151 5.258364 6.641837 2.427332 1.401616 5.497950 1.417034 0.000000 4.003711 4.713915 4.331761 3.652738 2.785822 1.358220 2.498461 4.221514 5.747602 2.336669 2.787806 4.180358 1.412566 2.452316 0.000000 2.450077 2.516826 3.232894 7.296076 6.488965 2.580102 6.252472 1.100877 2.197333 2.887888 4.275101 2.138425 4.945605 5.148306 3.806658 0.000000 2.993047 3.527118 3.390735 9.541260 9.105594 4.983082 8.664256 2.204048 1.103853 4.604153 5.743339 2.826590 7.234065 6.990943 6.331410 3.119382 0.000000 2.958439 3.994681 4.412025 9.302261 8.840286 4.776509 8.416946 2.188480 1.103127 4.449272 5.596162 3.498415 7.006672 6.802200 6.096156 2.529611 1.793243 0.000000 3.778740 2.735126 3.800108 9.718371 8.901013 4.942324 8.687075 2.171393 1.103208 5.006868 6.343728 2.766474 7.350508 7.417450 6.213442 2.535485 1.791474 1.790880 0.000000 2.913810 6.428663 5.022388 4.866940 5.775586 3.431657 4.670841 4.641303 5.698901 2.193453 1.093589 5.191342 3.422562 2.176252 3.880650 4.864338 5.822228 5.723807 6.674490 0.000000 4.972256 7.537898 6.308374 2.452229 3.994276 3.932116 2.711737 6.286670 7.624109 3.438104 2.187924 6.535909 2.177030 1.092936 3.439904 6.207557 7.918199 7.736612 8.443248 2.544464 0.000000 4.841234 4.693155 4.710909 4.008154 2.474512 2.102039 2.725981 4.689409 6.191172 3.318845 3.881044 4.475286 2.182482 3.446759 1.093306 4.140299 6.852107 6.598418 6.483227 4.973683 4.347604 0.000000 4.780775 0.995339 2.405556 8.512918 7.237786 4.255936 7.353833 3.260340 3.913909 4.964565 6.267378 1.969325 6.326399 6.864420 5.057418 3.458806 4.225225 4.917963 3.569595 6.960510 7.910838 4.931884 0.000000 1.1485412 0.2644423 0.2312555 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5408 LenP2D= 17820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1116.65592958060 -1116.61551699216 0.040412588441 -1116.99007802465 -0.374561032491 -1116.91381399983 0.076264024816 -1117.04066232320 -0.126848323368 -1117.05367967885 -0.013017355649 -1117.05432291865 -0.000643239796 -1117.05510276241 -0.000779843760 -1117.05516067971 -0.000057917306 -1117.05516527831 -0.000004598594 -1117.05521301834 -0.000047740031 -1117.05521311647 -0.000000098131 -1117.05521312277 -0.000000006296 -1117.05521323284 -0.000000110073 -1117.05521326955 -0.000000036714 -1117.05521327383 -0.000000004279 -1117.05521327415 -0.000000000320 -1117.05521327414 0.000000000008 -1117.05521327414 0.000000000003 -1117.05521327 19 1.113926845514e+03 -4.781343568944e+03 1.474193282478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85043821e+00 4.45102933e-01 3.33804133e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.011629378 0.039010183 -0.002839898 -0.010775584 -0.020516179 0.017396976 0.020934802 0.017376470 -0.064028678 0.069235026 0.065077493 -0.031191469 0.016028102 -0.091767580 0.034331404 0.000949669 -0.005691730 0.001062668 -0.070004330 0.021684719 -0.002542084 0.008640944 -0.012651502 0.014188717 -0.021878378 -0.000542817 0.007419400 0.005479556 -0.012963477 0.004052677 0.002671246 0.006711568 -0.002944814 -0.012859015 -0.021603157 0.042859646 -0.012979616 -0.002025289 0.001782631 0.011823781 0.005687248 -0.002877632 0.004931050 -0.004961307 0.001852230 -0.003881852 0.005899272 -0.013543081 0.001055494 0.001381301 -0.003698702 0.002651451 0.001741973 0.001492663 0.001524786 -0.001738840 -0.000227469 -0.000994300 0.001199042 -0.000371535 -0.001411034 -0.002019163 0.000870158 -0.000392104 0.005983061 -0.002223889 0.000879684 0.004728711 -0.000819919 0.091767580 0.023181518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.07907312245 -1117.07908803554 -0.000014913086 -1117.07908741531 0.000000620232 -1117.07908811009 -0.000000694788 -1117.07908813566 -0.000000025565 -1117.07908816234 -0.000000026680 -1117.07908816517 -0.000000002836 -1117.07908816532 -0.000000000141 -1117.07908816536 -0.000000000040 -1117.07908816533 0.000000000021 -1117.07908817 10 1.112914857978e+03 -4.748927075432e+03 1.458691098696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.125227 -18.824916 -18.806832 -18.806609 -18.782326 -14.219139 -14.040989 -10.055512 -10.006205 -9.989700 -9.981669 -9.974139 -9.963850 -9.956333 -9.921707 -7.726675 -5.749811 -5.744369 -5.736543 -1.115638 -1.032033 -0.960415 -0.953086 -0.914838 -0.798031 -0.780176 -0.751660 -0.702154 -0.645304 -0.630372 -0.613737 -0.569560 -0.543140 -0.506769 -0.489670 -0.477079 -0.472912 -0.467485 -0.442124 -0.437269 -0.428266 -0.422584 -0.405670 -0.397030 -0.389785 -0.373523 -0.358880 -0.350187 -0.344577 -0.318975 -0.303922 -0.295247 -0.289415 -0.273613 -0.267799 -0.248116 -0.246589 -0.244331 -0.228851 -0.146957 -0.096513 -0.068383 -0.064792 -0.030995 0.007231 0.034557 0.048927 0.054050 0.090225 0.096107 0.098674 0.121357 0.126349 0.131417 0.137470 0.147290 0.152792 0.162297 0.172535 0.175971 0.193489 0.202508 0.218334 0.232950 0.234820 0.254159 0.260451 0.262653 0.285981 0.293549 0.298065 0.307350 0.317361 0.329555 0.335983 0.343471 0.352101 0.359690 0.370861 0.377900 0.384253 0.402298 0.411562 0.430393 0.436049 0.461894 0.474211 0.502719 0.516453 0.521479 0.527770 0.533184 0.547033 0.562934 0.574171 0.575263 0.598671 0.610388 0.633997 0.650086 0.657209 0.672913 0.685364 0.726375 0.732988 0.747725 0.763410 0.790210 0.798461 0.826577 0.835861 0.859043 0.876983 0.882960 0.910317 0.938111 0.949432 0.975901 0.977784 0.990334 1.006021 1.059988 1.077170 1.095389 1.167688 1.214004 1.244031 1.264048 1.352144 1.366307 1.439328 1.533904 1.598022 1.677595 1.725961 5.101144 5.126399 5.251933 7.429212 22.270490 22.368415 22.457365 22.540523 22.551240 22.592374 22.614294 22.695429 31.337951 31.505987 41.440758 41.442181 41.518937 41.541536 191.685683 121.095918 29.116153 29.116923 29.116958 29.116878 22.046843 22.045373 15.957706 15.955561 15.954058 15.954306 15.956853 15.954591 15.954474 15.956512 18.392144 17.451912 17.460621 17.471912 2.490830 2.513101 2.813730 2.856415 1.844183 1.836607 1.811016 1.670061 1.927522 2.163179 1.618799 1.668845 1.889029 1.807294 2.050712 1.699076 1.675109 1.347450 1.791439 2.380448 1.343142 2.008928 1.685298 1.470240 1.271428 1.482058 1.586686 1.567274 1.557056 1.899626 1.828984 1.435959 1.337508 2.375929 2.449622 2.304034 2.431818 2.360911 2.253285 1.877099 2.448743 1.634286 2.192360 2.043101 2.057794 2.460795 1.647093 2.750120 2.012913 1.765614 1.694242 1.247868 1.428081 1.955067 1.864092 2.168460 1.314420 1.381009 1.503243 1.559345 1.794619 1.581034 2.148437 1.678186 1.317903 2.105876 1.671523 1.514849 1.437555 1.577776 1.529859 2.200295 1.372816 1.574466 2.156910 1.766183 2.410608 1.648959 1.832130 1.570812 2.377515 2.225203 2.007088 1.901721 2.327679 1.961951 2.120506 3.165689 2.525744 2.684178 2.085950 2.465070 2.441797 2.637177 2.605749 2.667700 2.942935 2.635624 2.116341 2.411137 2.419547 2.586729 2.533389 2.474866 2.335385 2.395117 2.540400 2.433200 2.353829 2.910183 2.612961 2.660877 2.721877 2.857914 2.942286 2.701147 3.001987 2.839973 2.965815 3.011466 2.739458 2.859008 2.837685 2.649874 2.682825 2.565321 2.714962 2.702536 2.862623 2.939537 4.019240 3.961402 4.898721 4.856920 5.209861 5.353381 13.843315 13.880010 13.874650 29.776767 57.406490 57.404313 57.410106 57.400201 57.402215 57.394399 57.381362 57.387338 80.066630 80.069903 105.853897 105.851893 105.842259 105.839211 495.274740 1.112914857978D+03 PT1596.200S Sun Mar 4 12:22:53 2018 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 S O O O O N N C C C C C C C C H H H H H H H H 0.331107 -0.418898 -0.181483 -0.188249 -0.187735 0.013210 0.050247 -0.479166 -0.693491 -0.293337 -0.140973 0.259719 0.307301 -0.245641 -0.430408 0.328228 0.238495 0.248690 0.253827 0.261106 0.292827 0.291577 0.383046 0.00000 -14.21914 -14.04099 -10.05551 -10.00620 -9.98970 -9.98167 -9.97414 -9.96385 -9.95633 -9.92171 -7.72667 -5.74981 -5.74437 -5.73654 -1.11564 -1.03203 -0.96041 -0.95309 -0.91484 -0.79803 -0.78018 -0.75166 -0.70215 -0.64530 -0.63037 -0.61374 -0.56956 -0.54314 -0.50677 -0.48967 -0.47708 -0.47291 -0.46748 -0.44212 -0.43727 -0.42827 -0.42258 -0.40567 -0.39703 -0.38979 -0.37352 -0.35888 -0.35019 -0.34458 -0.31898 -0.30392 -0.29525 -0.28942 -0.27361 -0.26780 -0.24812 -0.24659 -0.24433 -0.22885 -0.14696 -0.09651 -0.06838 -0.06479 -0.03100 0.00723 0.03456 0.04893 0.05405 0.09023 0.09611 0.09867 0.12136 0.12635 0.13142 0.13747 0.14729 0.15279 0.16230 0.17253 0.17597 0.19349 0.20251 0.21833 0.23295 0.23482 0.25416 0.26045 0.26265 0.28598 0.29355 0.29807 0.30735 0.31736 0.32955 0.33598 0.34347 0.35210 0.35969 0.37086 0.37790 0.38425 0.40230 0.41156 0.43039 0.43605 0.46189 0.47421 0.50272 0.51645 0.52148 0.52777 0.53318 0.54703 0.56293 0.57417 0.57526 0.59867 0.61039 0.63400 0.65009 0.65721 0.67291 0.68536 0.72638 0.73299 0.74773 0.76341 0.79021 0.79846 0.82658 0.83586 0.85904 0.87698 0.88296 0.91032 0.93811 0.94943 0.97590 0.97778 0.99033 1.00602 1.05999 1.07717 1.09539 1.16769 1.21400 1.24403 1.26405 1.35214 1.36631 1.43933 1.53390 1.59802 1.67759 1.72596 5.10114 5.12640 5.25193 7.42921 22.27049 22.36841 22.45736 22.54052 22.55124 22.59237 22.61429 22.69543 31.33795 31.50599 41.44076 41.44218 41.51894 41.54154 191.68568 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.12523 -18.82492 -18.80683 -18.80661 -18.78233 -14.21914 -14.04099 -10.05551 -10.00620 -9.98970 -9.98167 -9.97414 -9.96385 -9.95633 -9.92171 -7.72667 -5.74981 -5.74437 -5.73654 -1.11564 -1.03203 -0.96041 -0.95309 -0.91484 -0.79803 -0.78018 -0.75166 -0.70215 -0.64530 -0.63037 -0.61374 -0.56956 -0.54314 -0.50677 -0.48967 -0.47708 -0.47291 -0.46748 -0.44212 -0.43727 -0.42827 -0.42258 -0.40567 -0.39703 -0.38979 -0.37352 -0.35888 -0.35019 -0.34458 -0.31898 -0.30392 -0.29525 -0.28942 -0.27361 -0.26780 -0.24812 -0.24659 -0.24433 -0.22885 -0.14696 -0.09651 -0.06838 -0.06479 -0.03100 0.00723 0.03456 0.04893 0.05405 0.09023 0.09611 0.09867 0.12136 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0.23130 0.50499 0.19763 0.50768 0.19520 0.47126 0.14487 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 S O O O O N N C C C C C C C C H H H H H H H H 0.286555 -0.419026 -0.209382 -0.210633 -0.208695 0.008249 0.033491 -0.446332 -0.679690 -0.272443 -0.133460 0.276450 0.350517 -0.244099 -0.422513 0.321537 0.237842 0.242307 0.252556 0.258400 0.297382 0.297118 0.383867 0.00000 -1.90885684e+00 5.67681686e-01 4.31825348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8518 1.4429 1.0976 5.1795 -106.0105 -84.9244 -97.8742 9.0638 -4.8604 1.2924 -9.7408 11.3453 -1.6045 9.0638 -4.8604 1.2924 -116.0203 -39.6220 21.5414 5.0476 2.6161 8.2998 34.0785 -7.8373 -16.8632 -8.3607 -4878.9873 -809.2593 -314.9365 44.3072 -38.1572 89.4467 24.8631 -48.9935 -5.0442 -887.1187 -795.4591 -206.5007 50.8084 20.4560 -19.7406 0 -1117.0790882 3.871E-9 3.885E-5 -7.2420642,8.4349754,-1.1929112,6.7386856,-3.6135807,0.9608613 C01 [X(C8H8N2O4S1)] -1.9088568 0.5676817 0.4318253 @ 0.000066464 0.000014526 0.000013149 0.000030159 0.000025433 0.000018979 -0.000030589 0.000031480 -0.000042409 0.000009136 0.000048695 -0.000016931 -0.000026532 -0.000016655 0.000007898 0.000035371 0.000008364 0.000019834 -0.000054869 -0.000013720 0.000008059 0.000020946 -0.000036544 0.000020850 -0.000029881 0.000017828 -0.000049893 -0.000117863 -0.000011540 -0.000163193 0.000040613 0.000014509 0.000052947 -0.000001930 -0.000011855 0.000054154 0.000105220 -0.000075877 0.000011207 -0.000035349 0.000033465 -0.000011398 -0.000004981 0.000045925 0.000069388 -0.000004005 -0.000017071 0.000039346 0.000006160 -0.000006127 0.000000742 -0.000006887 -0.000002326 -0.000002748 0.000005969 0.000009192 0.000005136 -0.000006564 -0.000000827 0.000004358 0.000002209 -0.000013022 -0.000006763 0.000006575 -0.000017792 -0.000024585 -0.000009373 -0.000026061 -0.000008127 220.1615999999999 AuxInfo=1/0/N:9,14,11,15,8,13,10,12,6,7,2,3,4,5,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s1;s8;s1s6;s10;s2s3s8;s7;s11s13;s6s13;s8;s9;s9;s9;s11;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000266025 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H8N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1615999999999 0 1 AuxInfo=1/0/N:9,14,11,15,8,13,10,12,6,7,2,3,4,5,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s1;s8;s1s6;s10;s2s3s8;s7;s11s13;s6s13;s8;s9;s9;s9;s11;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18251.inp" -scrdir="/scratch/" chk=000266025-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 000266025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 (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| 0.000169 0.000043 0.126727 0.033693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.896056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.2419942059 174 404 174 59 59 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 23 23 23 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 0 220.1615999999999 AuxInfo=1/0/N:9,14,11,15,8,13,10,12,6,7,2,3,4,5,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s1;s8;s1s6;s10;s2s3s8;s7;s11s13;s6s13;s8;s9;s9;s9;s11;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.059549 0.000000 3.121524 2.323871 0.000000 6.755014 8.291684 7.430639 0.000000 6.713149 7.107860 6.781430 2.286731 0.000000 2.739497 3.746437 3.331869 4.788850 4.144039 0.000000 6.032004 7.138238 6.487144 1.293659 1.292950 3.755321 0.000000 1.891427 2.381861 2.503576 7.610440 6.986861 2.887211 6.636266 0.000000 2.788783 3.046906 3.450963 9.093061 8.510931 4.410507 8.149667 1.544405 0.000000 1.812518 4.387074 3.439464 4.975548 4.939435 1.363343 4.219515 2.849160 4.217163 0.000000 2.784783 5.763318 4.539390 4.181196 4.789192 2.452306 3.770167 4.209242 5.472962 1.423940 0.000000 2.830840 1.402085 1.244762 7.609659 6.785376 3.027177 6.571763 1.529507 2.542276 3.311660 4.637750 0.000000 4.560437 6.006669 5.253796 2.369629 2.371265 2.420457 1.472030 5.251388 6.747860 2.747933 2.418004 5.296546 0.000000 4.086590 6.465423 5.353034 2.781253 3.656374 2.839578 2.500152 5.258364 6.641837 2.427332 1.401616 5.497950 1.417035 0.000000 4.003711 4.713915 4.331761 3.652738 2.785822 1.358219 2.498460 4.221514 5.747602 2.336669 2.787806 4.180357 1.412565 2.452317 0.000000 2.450077 2.516827 3.232895 7.296075 6.488965 2.580101 6.252471 1.100878 2.197334 2.887888 4.275101 2.138425 4.945605 5.148306 3.806658 0.000000 2.993047 3.527118 3.390734 9.541259 9.105595 4.983082 8.664256 2.204048 1.103853 4.604154 5.743339 2.826590 7.234065 6.990943 6.331410 3.119382 0.000000 2.958438 3.994681 4.412025 9.302260 8.840286 4.776509 8.416945 2.188479 1.103127 4.449272 5.596161 3.498414 7.006672 6.802200 6.096156 2.529611 1.793243 0.000000 3.778740 2.735126 3.800108 9.718371 8.901014 4.942325 8.687075 2.171393 1.103208 5.006869 6.343728 2.766475 7.350508 7.417451 6.213442 2.535486 1.791474 1.790880 0.000000 2.913810 6.428664 5.022388 4.866940 5.775587 3.431657 4.670841 4.641303 5.698901 2.193453 1.093589 5.191343 3.422562 2.176251 3.880651 4.864338 5.822228 5.723806 6.674490 0.000000 4.972256 7.537899 6.308374 2.452228 3.994276 3.932116 2.711737 6.286670 7.624109 3.438104 2.187925 6.535909 2.177031 1.092936 3.439904 6.207557 7.918200 7.736612 8.443249 2.544464 0.000000 4.841234 4.693155 4.710909 4.008154 2.474513 2.102039 2.725981 4.689409 6.191171 3.318845 3.881044 4.475285 2.182482 3.446760 1.093306 4.140299 6.852107 6.598417 6.483227 4.973683 4.347605 0.000000 4.780775 0.995339 2.405556 8.512918 7.237787 4.255936 7.353833 3.260341 3.913909 4.964566 6.267378 1.969325 6.326400 6.864421 5.057418 3.458807 4.225224 4.917963 3.569595 6.960510 7.910839 4.931884 0.000000 C8H8N2O4S 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 0 220.1615999999999 AuxInfo=1/0/N:9,14,11,15,8,13,10,12,6,7,2,3,4,5,1/E:(13,14)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1N2NCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s4s5;s1;s8;s1s6;s10;s2s3s8;s7;s11s13;s6s13;s8;s9;s9;s9;s11;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1485410 0.2644423 0.2312555 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= 6105 NPrTT= 31214 LenC2= 5408 LenP2D= 17820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1116.65653872107 -1116.67942577658 -0.022887055518 -1114.07452736400 2.604898412581 -1116.77878765012 -2.704260286119 -1116.99783066967 -0.219043019545 -1116.80627862041 0.191552049259 -1117.03358591769 -0.227307297285 -1117.07118717916 -0.037601261467 -1117.07289491158 -0.001707732425 -1117.07892608154 -0.006031169958 -1117.07902650742 -0.000100425879 -1117.07903491936 -0.000008411942 -1117.07909184352 -0.000056924154 -1117.07908042365 0.000011419868 -1117.07909369098 -0.000013267333 -1117.07909420176 -0.000000510775 -1117.07909427032 -0.000000068565 -1117.07909440017 -0.000000129845 -1117.07909440824 -0.000000008069 -1117.07909440947 -0.000000001235 -1117.07909440952 -0.000000000048 -1117.07909440956 -0.000000000035 -1117.07909441 22 1.112914823079e+03 -4.748926935304e+03 1.458691023610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594561. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.42D-15 1.39D-09 XBig12= 9.28D+02 2.63D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 4.13D+02 5.37D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 1.36D+00 1.27D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 1.62D-03 4.72D-03. 59 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 3.79D-07 9.90D-05. 17 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 4.08D-11 8.11D-07. 3 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 8.29D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.179 13.018 133.591 11.592 -13.869 75.954 480.304 39.766 329.476 34.928 -67.515 148.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT968.200S Sun Mar 4 12:27:15 2018 -88.12523 -18.82492 -18.80683 -18.80661 -18.78233 -14.21914 -14.04099 -10.05552 -10.00621 -9.98970 -9.98167 -9.97414 -9.96385 -9.95634 -9.92171 -7.72668 -5.74981 -5.74437 -5.73654 -1.11564 -1.03203 -0.96041 -0.95309 -0.91484 -0.79803 -0.78018 -0.75166 -0.70215 -0.64530 -0.63037 -0.61374 -0.56956 -0.54314 -0.50677 -0.48967 -0.47708 -0.47291 -0.46748 -0.44212 -0.43727 -0.42827 -0.42259 -0.40567 -0.39703 -0.38979 -0.37352 -0.35888 -0.35019 -0.34458 -0.31898 -0.30392 -0.29525 -0.28942 -0.27361 -0.26780 -0.24812 -0.24659 -0.24433 -0.22885 -0.14696 -0.09651 -0.06839 -0.06479 -0.03100 0.00723 0.03455 0.04893 0.05405 0.09023 0.09611 0.09867 0.12136 0.12635 0.13142 0.13747 0.14728 0.15279 0.16230 0.17254 0.17597 0.19348 0.20251 0.21833 0.23293 0.23481 0.25416 0.26045 0.26265 0.28597 0.29355 0.29806 0.30735 0.31736 0.32954 0.33596 0.34347 0.35210 0.35968 0.37085 0.37789 0.38425 0.40230 0.41154 0.43038 0.43604 0.46190 0.47421 0.50272 0.51645 0.52148 0.52777 0.53319 0.54704 0.56293 0.57417 0.57527 0.59867 0.61040 0.63400 0.65008 0.65722 0.67292 0.68537 0.72637 0.73299 0.74773 0.76341 0.79020 0.79846 0.82656 0.83586 0.85904 0.87699 0.88296 0.91031 0.93811 0.94944 0.97589 0.97777 0.99033 1.00602 1.05999 1.07717 1.09539 1.16768 1.21400 1.24403 1.26405 1.35214 1.36630 1.43931 1.53390 1.59801 1.67759 1.72596 5.10114 5.12640 5.25192 7.42921 22.27049 22.36841 22.45736 22.54052 22.55124 22.59238 22.61429 22.69543 31.33795 31.50599 41.44075 41.44218 41.51893 41.54154 191.68568 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 S O O O O N N C C C C C C C C H H H H H H H H 0.286546 -0.419017 -0.209372 -0.210633 -0.208697 0.008266 0.033490 -0.446308 -0.679698 -0.272478 -0.133446 0.276415 0.350567 -0.244129 -0.422539 0.321540 0.237844 0.242309 0.252557 0.258403 0.297392 0.297113 0.383874 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 O O O O N N C C C C C C C C 0.286546 -0.035143 -0.209372 -0.210633 -0.208697 0.008266 0.033490 -0.124768 0.053012 -0.272478 0.124957 0.276415 0.350567 0.053264 -0.125426 0.00000 -1.88409732e+00 -6.28091946e-01 -4.56483644e-01 2.31179431e+02 1.30181589e+01 1.33591428e+02 1.15918587e+01 -1.38694701e+01 7.59540768e+01 -3.9136 -0.0017 -0.0006 0.0005 3.6465 9.1795 20.1532 35.8116 48.7229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1338 35.8078 48.7196 72.8633 84.1862 88.9765 169.6350 218.9562 222.7010 247.1506 260.3701 275.3947 294.7555 372.9731 409.5116 412.9602 469.0198 503.7158 519.5891 558.0754 588.9530 617.7580 671.9708 674.5608 704.1795 706.8774 747.5809 794.0622 810.7180 841.2004 952.4599 978.7704 993.1272 994.2763 1022.6001 1067.2841 1086.4817 1098.7353 1119.9495 1136.1168 1216.5836 1232.8993 1238.5760 1265.1801 1320.3587 1330.1133 1347.4587 1378.8858 1394.5008 1430.0167 1472.8545 1480.0252 1549.3551 1570.8158 1677.6685 2999.2182 3080.0277 3104.9443 3106.6187 3163.2400 3173.7887 3188.8937 3520.2145 6.1783 8.4568 11.5899 6.0197 5.7528 7.2850 8.8585 2.2232 2.3096 2.2365 7.4663 4.0371 6.4485 6.7408 4.8956 5.0075 3.6336 7.7810 9.9963 3.3262 1.4281 8.3064 4.0401 7.0915 3.7467 8.9534 5.1620 9.8703 3.2044 1.4208 1.4463 3.4535 1.6014 1.3911 2.7349 2.8730 2.9385 1.6436 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