Gaussian 09 GINC-KIMIK2075 CBGUSER 000182465 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.13959999999992 0 1 AuxInfo=1/0/N:12,14,11,9,10,13,8,7,6,3,4,2,5,1/E:(10,11)/CRV:5.3,6.3,8.2,9.1,10.1,11.1/rA:24SOO1O1OO1N2NCC3CCC3CHHHHHHHHHH/rB:;s1;s1;;;s5;;s2;s1s7s9;s1s2;s9;s5s6s8;s8;s9;s11;s11;s12;s12;s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20435.inp" -scrdir="/scratch/" chk=000182465.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 000182465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 5 5 6 7 8 8 8 9 9 9 11 11 12 12 12 14 14 14 3 4 10 11 9 11 7 13 13 10 13 14 21 10 12 15 16 17 18 19 20 22 23 24 1.4355 1.4377 1.7875 1.7928 1.4543 1.4345 1.3877 1.4541 1.1987 1.2785 1.3798 1.4779 1.0157 1.5076 1.5186 1.1171 1.1045 1.1066 1.098 1.0986 1.0989 1.1084 1.1034 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 10 9 7 5 13 13 14 2 2 2 10 10 12 1 1 7 1 1 1 2 2 16 9 9 9 18 18 19 5 5 6 8 8 8 22 22 23 1 1 1 1 1 1 2 5 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 4 10 11 10 11 11 11 13 10 14 21 21 10 12 15 12 15 15 7 9 9 2 16 17 16 17 17 18 19 20 19 20 20 6 8 8 22 23 24 23 24 24 120.7285 110.9251 110.1646 110.0362 107.9798 93.5865 112.8695 110.494 113.8974 119.9018 121.0986 117.8452 107.0606 110.925 101.049 112.1429 112.5275 112.4599 118.7383 108.5284 132.7331 106.045 114.1564 114.866 109.3789 103.6552 108.105 112.9278 111.2233 110.6629 106.8536 106.9216 108.0002 124.0435 105.221 130.6882 110.9192 111.5463 109.5379 107.9796 107.6493 109.1057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3 3 4 4 11 11 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 13 7 7 5 5 14 14 21 21 13 13 13 21 21 21 2 2 12 12 15 15 2 2 2 10 10 10 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 11 11 11 7 13 13 10 10 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 9 7 9 7 9 2 16 17 2 16 17 2 16 17 10 12 15 1 16 17 10 6 8 1 9 5 6 5 6 22 23 24 22 23 24 1 7 1 7 1 7 18 19 20 18 19 20 18 19 20 -64.0602 116.1085 72.1377 -107.6935 -177.2482 2.9205 -96.8418 142.6683 16.989 129.4125 8.9226 -116.7567 17.0012 -103.4887 130.832 37.1505 -85.4957 155.0716 -34.4064 89.1356 -155.748 171.7048 -38.8228 143.4447 178.2715 -1.9463 166.2738 -11.2481 -1.1823 -178.7042 16.8991 -103.513 135.5885 -175.2424 64.3455 -56.5529 -21.8788 158.3226 100.0061 -79.7924 -132.0191 48.1823 69.6964 -170.1734 -50.1237 -49.9539 70.1763 -169.774 -177.9644 -57.8342 62.2154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5253 LenP2D= 17221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.01D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00490 0.00527 0.00698 0.00873 0.01079 0.01328 0.01557 0.01857 0.03768 0.04245 0.04553 0.05480 0.05694 0.05916 0.06165 0.06772 0.07063 0.07190 0.07473 0.07579 0.08395 0.08827 0.10605 0.11580 0.12284 0.13991 0.15445 0.15758 0.15889 0.15999 0.16011 0.16020 0.16102 0.16732 0.19309 0.21835 0.22141 0.24653 0.25021 0.25222 0.25456 0.26631 0.30360 0.30792 0.31660 0.32054 0.32902 0.33039 0.33179 0.33238 0.33320 0.33821 0.33901 0.33949 0.34854 0.35457 0.37549 0.38952 0.45009 0.45457 0.49282 0.52435 0.76848 1.02006 1.04926 RFO step: Lambda=-1.30988873D-07. 1 2 3 0.00162861 0.00000233 0.00000000 0.00000182 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.07138 3.08111 3.79544 3.85582 2.86167 2.66244 2.80923 2.78458 2.34066 2.43276 2.59337 2.77461 1.92775 2.84245 2.90685 2.08308 2.08556 2.07278 2.08545 2.08578 2.08427 2.08086 2.08834 2.08812 2.12205 1.93259 1.98772 1.91589 1.91219 1.49162 1.96461 1.93460 1.91353 2.12373 2.06266 2.09673 1.85832 1.96033 1.79821 1.97997 1.91587 1.94091 2.02675 1.91211 2.34398 1.82614 1.75831 1.86853 2.03375 1.92804 2.02118 1.95701 1.90281 1.91606 1.87892 1.90850 1.89941 2.18809 1.84348 2.25145 1.88700 1.93988 1.93787 1.89787 1.89603 1.90422 -1.11923 2.04671 1.27155 -1.84569 -3.10626 0.05968 -1.53063 2.63570 0.51607 2.31030 0.19344 -1.92618 0.40114 -1.71571 2.44785 0.88317 -1.29399 2.89902 -0.80901 1.11469 -2.81441 3.12541 -0.15473 3.00482 -3.09955 0.00998 3.09981 -0.02294 -0.05303 3.10740 0.00802 -2.07372 2.08632 -3.12211 1.07934 -1.04381 -0.47793 2.69421 1.68712 -1.42392 -2.41285 0.75929 1.19191 -3.01240 -0.93319 -0.91657 1.16230 -3.04167 -3.08627 -1.00740 1.07181 0.00001 0.00003 -0.00009 -0.00005 0.00000 0.00007 0.00004 -0.00015 0.00011 0.00005 0.00003 -0.00002 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00010 0.00012 -0.00052 -0.00053 0.00000 0.00023 -0.00018 -0.00011 -0.00001 0.00008 0.00010 -0.00002 0.00000 0.00025 -0.00015 -0.00003 0.00002 -0.00001 0.00000 0.00008 0.00000 -0.00003 -0.00004 0.00006 0.00018 0.00000 -0.00005 -0.00018 -0.00007 0.00008 -0.00034 0.00018 0.00002 0.00000 -0.00006 0.00004 -0.00033 0.00050 0.00014 -0.00015 -0.00012 -0.00003 0.00014 -0.00005 -0.00008 0.00004 0.00016 0.00042 -0.00009 -0.00005 -0.00034 0.00018 -0.00029 0.00026 -0.00007 0.00002 -0.00012 0.00010 0.00004 -0.00014 -0.00009 -0.00013 0.00028 0.00004 -0.00010 -0.00001 0.00093 0.00064 0.00102 0.00073 0.00096 0.00067 -0.00020 -0.00018 -0.00005 -0.00034 -0.00032 -0.00019 -0.00017 -0.00016 -0.00002 0.00074 0.00083 0.00053 -0.00030 -0.00012 -0.00078 0.00060 0.00140 0.00154 0.00006 0.00044 0.00134 0.00149 -0.00041 -0.00027 -0.00491 -0.00483 -0.00492 -0.00312 -0.00304 -0.00313 -0.00097 -0.00134 -0.00067 -0.00104 -0.00091 -0.00128 0.00024 0.00007 -0.00010 0.00041 0.00024 0.00007 0.00070 0.00054 0.00037 -0.00002 0.00001 -0.00039 -0.00026 -0.00007 0.00014 0.00002 -0.00029 0.00009 0.00002 -0.00003 -0.00007 0.00002 0.00005 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00002 -0.00001 0.00000 -0.00005 0.00007 0.00011 -0.00018 0.00009 -0.00003 -0.00014 -0.00009 -0.00009 0.00003 0.00006 -0.00005 -0.00010 0.00005 0.00001 -0.00002 0.00010 0.00011 0.00001 -0.00012 0.00005 -0.00007 -0.00004 -0.00002 0.00003 0.00004 0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00017 -0.00018 -0.00007 0.00005 0.00004 0.00000 0.00038 0.00040 0.00044 0.00045 0.00028 0.00030 -0.00027 -0.00023 -0.00022 -0.00014 -0.00010 -0.00010 -0.00028 -0.00024 -0.00023 -0.00002 0.00006 -0.00004 0.00023 0.00016 0.00023 -0.00044 0.00046 0.00033 -0.00007 -0.00009 0.00016 0.00002 0.00002 -0.00012 -0.00103 -0.00108 -0.00092 -0.00089 -0.00094 -0.00078 -0.00027 -0.00026 -0.00043 -0.00041 -0.00029 -0.00028 0.00025 0.00029 0.00023 0.00038 0.00042 0.00036 0.00031 0.00035 0.00030 0.00008 0.00013 -0.00091 -0.00079 -0.00006 0.00037 -0.00016 -0.00039 0.00008 0.00010 0.00008 -0.00008 0.00002 0.00031 -0.00011 -0.00002 0.00002 0.00001 0.00000 0.00005 0.00002 0.00003 -0.00006 0.00005 0.00018 -0.00006 0.00001 -0.00007 -0.00025 0.00017 -0.00037 0.00004 -0.00006 -0.00009 -0.00002 0.00009 -0.00038 0.00041 0.00018 -0.00014 -0.00014 0.00008 0.00024 -0.00004 -0.00020 0.00009 0.00009 0.00038 -0.00011 -0.00002 -0.00030 0.00023 -0.00031 0.00026 -0.00006 0.00001 -0.00016 0.00013 0.00002 -0.00015 0.00008 -0.00032 0.00022 0.00009 -0.00006 -0.00001 0.00132 0.00104 0.00145 0.00118 0.00124 0.00096 -0.00047 -0.00041 -0.00027 -0.00048 -0.00042 -0.00028 -0.00045 -0.00040 -0.00026 0.00072 0.00089 0.00049 -0.00007 0.00004 -0.00055 0.00017 0.00186 0.00187 -0.00002 0.00036 0.00150 0.00151 -0.00039 -0.00039 -0.00594 -0.00591 -0.00584 -0.00401 -0.00398 -0.00391 -0.00124 -0.00160 -0.00109 -0.00145 -0.00120 -0.00156 0.00049 0.00036 0.00014 0.00079 0.00066 0.00044 0.00102 0.00089 0.00067 3.07146 3.08125 3.79454 3.85503 2.86161 2.66280 2.80907 2.78419 2.34074 2.43286 2.59345 2.77453 1.92777 2.84276 2.90674 2.08306 2.08557 2.07279 2.08545 2.08583 2.08429 2.08090 2.08828 2.08817 2.12224 1.93253 1.98774 1.91582 1.91193 1.49179 1.96425 1.93465 1.91346 2.12364 2.06264 2.09683 1.85794 1.96074 1.79839 1.97983 1.91573 1.94099 2.02700 1.91207 2.34378 1.82623 1.75840 1.86891 2.03363 1.92803 2.02088 1.95725 1.90250 1.91632 1.87886 1.90851 1.89926 2.18822 1.84350 2.25130 1.88709 1.93956 1.93809 1.89796 1.89597 1.90421 -1.11792 2.04774 1.27301 -1.84451 -3.10502 0.06064 -1.53110 2.63529 0.51580 2.30982 0.19302 -1.92647 0.40069 -1.71611 2.44759 0.88388 -1.29309 2.89951 -0.80908 1.11472 -2.81496 3.12557 -0.15286 3.00670 -3.09957 0.01034 3.10131 -0.02144 -0.05343 3.10701 0.00208 -2.07963 2.08048 -3.12612 1.07535 -1.04771 -0.47917 2.69261 1.68603 -1.42537 -2.41405 0.75773 1.19240 -3.01204 -0.93306 -0.91578 1.16296 -3.04124 -3.08525 -1.00651 1.07248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000025 0.006045 0.001629 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968314e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 5 5 6 7 8 8 8 9 9 9 11 11 12 12 12 14 14 14 3 4 10 11 9 11 7 13 13 10 13 14 21 10 12 15 16 17 18 19 20 22 23 24 1.6253 1.6305 2.0085 2.0404 1.5143 1.4089 1.4866 1.4735 1.2386 1.2874 1.3724 1.4683 1.0201 1.5042 1.5382 1.1023 1.1036 1.0969 1.1036 1.1037 1.1029 1.1011 1.1051 1.105 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 3 4 4 10 9 7 5 13 13 14 2 2 2 10 10 12 1 1 7 1 1 1 2 2 16 9 9 9 18 18 19 5 5 6 8 8 8 22 22 23 1 1 1 1 1 1 2 5 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 4 10 11 10 11 11 11 13 10 14 21 21 10 12 15 12 15 15 7 9 9 2 16 17 16 17 17 18 19 20 19 20 20 6 8 8 22 23 24 23 24 24 121.5846 110.7293 113.8881 109.7724 109.5602 85.4633 112.5641 110.8446 109.6369 121.681 118.1819 120.134 106.4741 112.3189 103.0297 113.4439 109.7714 111.2059 116.1243 109.5556 134.3 104.6301 100.7437 107.0587 116.5252 110.4687 115.805 112.1286 109.0232 109.7819 107.654 109.3491 108.8283 125.3683 105.6239 128.9985 108.1174 111.1469 111.032 108.7401 108.6345 109.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 4 4 11 11 3 3 3 4 4 4 10 10 10 11 11 11 9 9 9 13 7 7 5 5 14 14 21 21 13 13 13 21 21 21 2 2 12 12 15 15 2 2 2 10 10 10 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 11 11 11 7 13 13 10 10 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 9 7 9 7 9 2 16 17 2 16 17 2 16 17 10 12 15 1 16 17 10 6 8 1 9 5 6 5 6 22 23 24 22 23 24 1 7 1 7 1 7 18 19 20 18 19 20 18 19 -64.1274 117.2676 72.8547 -105.7503 -177.9756 3.4194 -87.6987 151.0145 29.5688 132.3703 11.0835 -110.3621 22.9838 -98.303 140.2514 50.6019 -74.1399 166.1015 -46.3529 63.8669 -161.2538 179.0726 -8.8651 172.1636 -177.5912 0.5719 177.606 -1.3145 -3.0385 178.041 0.4595 -118.8154 119.5374 -178.8837 61.8414 -59.8057 -27.3831 154.367 96.6651 -81.5847 -138.2461 43.504 68.2914 -172.598 -53.468 -52.5157 66.5949 -174.2751 -176.8303 -57.7197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.13959999999992 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-0.00982 -0.02012 0.00277 -0.02215 -0.16293 -0.00009 -0.00384 0.03871 0.01035 -0.00699 -0.00175 0.00655 -0.00004 -0.00185 -0.00176 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74091 1.22756 0.97483 1.00652 1.14827 0.43632 1.80005 1.80015 1.80111 0.20833 0.20805 0.20693 0.75667 0.75133 0.76664 0.49470 0.39697 0.18653 1.13238 0.85934 0.94922 0.89341 0.99839 1.15267 1.27366 0.18193 0.35306 0.42503 1.13254 0.85903 0.95871 1.02781 1.23510 1.12971 1.04554 0.47286 0.37171 0.31936 1.13254 0.85904 0.95722 1.02694 1.22005 1.19920 0.99299 0.46682 0.42473 0.28397 1.13249 0.85913 0.96205 0.91743 0.94953 1.14157 1.29728 0.19093 0.36309 0.47834 1.13248 0.85919 0.98049 0.82037 1.26595 1.06937 1.07188 0.40818 0.27443 0.28402 1.16005 0.82987 0.92570 0.76025 0.85855 1.09888 0.85992 -0.07275 0.16506 0.23739 1.15912 0.83130 0.82448 0.68712 0.94858 1.09376 1.07494 0.10555 0.33351 0.30935 1.17440 0.81406 0.74731 0.54472 0.74857 0.89391 0.92691 0.05302 0.05542 0.14613 1.17420 0.81400 0.76488 0.43781 0.89434 0.91059 0.84253 0.01618 0.10131 0.21069 1.17428 0.81405 0.74715 0.71042 0.88058 0.78045 0.99741 0.09863 0.04593 0.23515 1.17419 0.81434 0.72805 0.68081 0.94401 0.91968 0.87327 0.23033 0.20045 0.11307 1.17448 0.81433 0.80378 0.12089 0.81546 0.83295 0.84183 0.10666 0.10554 0.10720 1.17425 0.81447 0.73241 0.70001 0.76141 0.96373 0.96130 0.07045 0.21434 0.21070 0.50593 0.21928 0.50425 0.22643 0.50155 0.20584 0.51056 0.24757 0.50733 0.24756 0.50850 0.24074 0.49116 0.17639 0.50253 0.22497 0.51141 0.25168 0.51064 0.25058 -3.4964 -7.1485 -1.5244 8.1024 -64.4547 -98.0107 -95.8448 -1.4056 8.0580 -3.6680 21.6487 -11.9073 -9.7414 -1.4056 8.0580 -3.6680 -110.8208 -13.1220 -20.2374 -30.7933 -33.3829 -31.2774 -23.0920 -15.5849 -1.7060 -5.6701 -2980.0186 -824.9703 -374.4349 31.1968 75.7837 11.0921 7.5269 33.5014 9.9275 -832.2026 -717.1866 -216.8115 -19.4257 37.7389 -3.3249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13959999999992 AuxInfo=1/0/N:12,14,11,9,10,13,8,7,6,3,4,2,5,1/E:(10,11)/CRV:5.3,6.3,8.2,9.1,10.1,11.1/rA:24SOO1O1OO1N2NCC3CCC3CHHHHHHHHHH/rB:;s1;s1;;;s5;;s2;s1s7s9;s1s2;s9;s5s6s8;s8;s9;s11;s11;s12;s12;s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756894 0.000000 1.625306 3.637815 0.000000 1.630456 3.962053 2.841814 0.000000 4.170517 4.228386 4.852396 4.842923 0.000000 5.375233 6.337038 5.692732 5.696467 2.412136 0.000000 2.822804 3.659847 3.469800 3.524467 1.486581 2.751880 0.000000 6.395156 6.336972 6.907352 6.967478 2.268019 2.357318 3.597468 0.000000 2.884239 1.514330 3.978042 3.863784 2.855889 5.088778 2.573833 4.948128 0.000000 2.008462 2.418176 2.997734 2.984606 2.270133 4.025215 1.287362 4.534920 1.504159 0.000000 2.040410 1.408900 3.080709 3.008199 4.927039 6.748137 3.999914 7.164450 2.432190 2.747525 0.000000 3.737503 2.535467 5.138383 4.155714 3.419542 5.591099 3.398789 5.279782 1.538237 2.543566 3.109765 0.000000 5.256452 5.669269 5.734788 5.760450 1.473536 1.238623 2.437246 1.372353 4.325209 3.560395 6.294516 4.792628 0.000000 7.721477 7.800188 8.141063 8.204966 3.683929 2.937083 4.898908 1.468259 6.414524 5.935481 8.605812 6.689943 2.481053 0.000000 3.753169 2.064217 4.564727 4.873963 2.701932 5.058218 2.871500 4.502377 1.102318 2.144607 3.296170 2.192707 4.125031 5.957054 0.000000 2.494159 2.142851 3.825982 2.839342 5.276876 7.073698 4.400800 7.497400 2.806905 3.188743 1.103629 2.911141 6.633079 8.927260 3.804810 0.000000 2.584467 2.066143 3.117657 3.610801 5.821605 7.567880 4.832973 8.042834 3.371476 3.631982 1.096869 4.154854 7.159925 9.476527 4.077432 1.864145 0.000000 3.453646 2.888609 5.016292 3.475710 3.994610 5.894679 3.661866 5.941079 2.205208 2.783349 2.936945 1.103574 5.283170 7.312223 3.119965 2.398869 4.002637 0.000000 4.368006 3.473710 5.723848 4.663718 2.928472 5.009215 3.295134 4.488064 2.165930 2.842779 4.107397 1.103749 4.143017 5.832912 2.504904 3.927933 5.170231 1.781836 0.000000 4.548082 2.737127 5.895767 5.033075 4.289899 6.562811 4.403582 5.978484 2.175100 3.483040 3.456042 1.102947 5.668338 7.373841 2.539633 3.215373 4.373991 1.800259 1.794584 0.000000 6.438770 5.944111 7.037793 7.118856 2.311019 3.225074 3.779661 1.020121 4.568950 4.470560 6.915944 4.846043 2.060663 2.168017 3.973329 7.250669 7.794319 5.644335 4.057030 5.395698 0.000000 7.707816 8.164197 8.033741 8.080315 3.957314 2.483274 4.923933 2.091368 6.801988 6.091759 8.828727 7.129275 2.534342 1.101146 6.471652 9.146348 9.682438 7.628922 6.309510 7.923748 3.019165 0.000000 8.357726 8.334052 8.933496 8.716338 4.279626 3.691604 5.563571 2.132546 6.885341 6.530846 9.144132 6.927513 3.206650 1.105100 6.456448 9.358281 10.074771 7.529574 5.964978 7.549258 2.577278 1.793230 0.000000 8.317750 8.230463 8.595228 8.958604 4.304760 3.687173 5.525585 2.131033 6.926815 6.518230 9.134134 7.340096 3.209423 1.104984 6.328381 9.552704 9.939994 8.054744 6.542169 7.950203 2.564513 1.791951 1.800425 0.000000 1.0999084 0.2967617 0.2589443 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 5886 NPrTT= 29726 LenC2= 5202 LenP2D= 16881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.70D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1116.49258105994 -1115.78855745195 0.704023607991 -1116.76766973067 -0.979112278720 -1116.76621951784 0.001450212824 -1117.03597416724 -0.269754649400 -1117.04110623842 -0.005132071180 -1117.05280102124 -0.011694782821 -1117.05364101244 -0.000839991202 -1117.05372468396 -0.000083671516 -1117.05373015264 -0.000005468675 -1117.05373139679 -0.000001244154 -1117.05366805088 0.000063345908 -1117.05366802179 0.000000029097 -1117.05366818065 -0.000000158861 -1117.05366828556 -0.000000104915 -1117.05366831113 -0.000000025568 -1117.05366831156 -0.000000000428 -1117.05366831167 -0.000000000116 -1117.05366831167 0.000000000000 -1117.05366831167 0.000000000001 -1117.05366831 20 1.114977672170e+03 -4.816272681719e+03 1.491476844813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37557425e+00 -2.81244183e+00 -5.99748875e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018787563 -0.113931419 -0.008227160 0.009417330 -0.010314238 -0.018513173 0.004129966 0.123310388 -0.168298832 0.032250507 0.080190810 0.189477439 -0.009946019 -0.027446172 -0.005150046 -0.007362913 0.044119143 0.040968986 0.012725869 0.032882658 0.003838800 -0.012367662 0.008369899 0.015394463 -0.017282149 -0.011686759 -0.008099875 -0.023021467 -0.041889768 -0.006003219 0.046535423 -0.059523415 -0.013443509 -0.003568660 -0.008102499 0.011514458 -0.009304055 -0.044133480 -0.046304268 -0.001100298 0.004041545 -0.003442763 -0.003259628 0.005375662 0.010633461 -0.004268636 0.011277208 0.007035167 -0.003921524 0.012022235 0.003586983 0.002360164 0.005055641 0.001532509 -0.004063784 0.000210445 0.000095692 0.000447028 -0.003091273 -0.003264906 0.006353279 -0.000758961 -0.001611196 0.005155731 -0.003589338 -0.002600237 -0.000509696 -0.001785848 0.000476644 -0.000611241 -0.000602466 0.000404583 0.189477439 0.040985916 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1117.15169813943 -1117.15180315313 -0.000105013696 -1117.15179819430 0.000004958826 -1117.15180409121 -0.000005896907 -1117.15182772523 -0.000023634018 -1117.15182358819 0.000004137043 -1117.15182801669 -0.000004428505 -1117.15182804993 -0.000000033235 -1117.15182810867 -0.000000058742 -1117.15182812070 -0.000000012032 -1117.15182812096 -0.000000000258 -1117.15182812103 -0.000000000070 -1117.15182812103 -0.000000000001 -1117.15182812101 0.000000000015 -1117.15182812 14 1.113032861639e+03 -4.716858150564e+03 1.443535080506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 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 -88.289686 -18.848046 -18.838798 -18.777236 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0.564648 0.574103 0.594729 0.604856 0.614722 0.622427 0.642026 0.676329 0.710364 0.722241 0.734508 0.759228 0.773392 0.779055 0.817620 0.819910 0.842051 0.843483 0.861013 0.872993 0.892857 0.923662 0.943547 0.964797 0.984459 1.003500 1.040118 1.048363 1.053943 1.065064 1.080139 1.082386 1.096005 1.196978 1.247988 1.290507 1.331243 1.370377 1.396786 1.438029 1.599701 1.611152 1.647166 5.070775 5.079637 5.096115 7.338721 22.324646 22.367771 22.468438 22.520159 22.561247 22.580486 31.434673 31.442843 41.390844 41.405415 41.448318 41.456403 41.506567 191.572747 121.097747 29.116847 29.117315 29.119189 29.119474 29.117271 22.046957 22.046537 15.959777 15.959398 15.956252 15.951860 15.958305 15.956204 18.404610 17.466605 17.471889 17.476531 2.406396 2.455427 2.624449 2.680970 2.867510 2.129354 2.272527 1.645882 2.225942 1.612756 1.721806 1.914416 1.921207 1.852399 1.595543 1.378671 1.787295 1.768787 1.994988 1.393370 1.559559 1.836444 1.444670 1.959465 1.959795 1.512656 1.775141 1.227357 1.561512 2.108098 1.763968 2.220436 2.148199 2.179864 2.283978 2.443875 2.311214 2.272724 2.060426 2.294588 3.186768 2.107907 2.835540 2.581072 2.443139 2.754439 2.501177 2.721306 1.569401 1.784643 1.787940 1.661034 1.478360 1.634945 1.460252 1.245371 1.087342 1.285445 1.298535 1.360353 0.980262 1.843120 1.674129 1.329007 1.738450 1.349487 1.376695 1.158860 1.618509 2.010914 1.830695 1.789034 1.869219 1.762762 2.685447 1.674139 1.913630 1.951517 2.095919 2.076685 1.870865 2.108519 2.083528 2.816347 2.345475 2.268679 2.609166 2.651849 3.218550 2.742583 2.364616 2.302420 2.240454 2.320822 2.427501 2.618171 2.595070 2.570734 2.562247 2.733559 2.561024 2.712157 2.746591 2.695779 2.614895 2.981308 2.959803 2.818191 3.081821 2.891751 2.727785 2.989962 2.968247 3.012980 2.894858 2.556626 2.907856 2.615996 2.624803 2.474588 2.606451 2.636222 2.996550 3.046794 3.786646 4.022887 3.931352 4.221690 4.658271 5.155343 5.074778 5.237886 13.884973 13.832710 13.856546 29.712381 57.397901 57.412747 57.397259 57.392615 57.402806 57.378082 80.074139 80.062964 105.858616 105.857376 105.846969 105.846834 105.846773 495.326400 1.113032861639D+03 PT2053.400S 2017-10-17T03:56:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N N C C C C C C H H H H H H H H H H 1.088142 -0.219089 -0.552385 -0.563501 -0.291843 -0.166353 0.177084 -0.367733 -0.104440 -0.166538 -0.484056 -0.678198 0.276873 -0.603071 0.274793 0.269319 0.292614 0.241875 0.245104 0.250761 0.332455 0.272491 0.236910 0.238787 0.00000 -18.76678 -14.09831 -14.05627 -10.06248 -10.01944 -10.01541 -9.99624 -9.94963 -9.93181 -7.88255 -5.90268 -5.90106 -5.89864 -1.03525 -1.01665 -0.97228 -0.96781 -0.88607 -0.88399 -0.84302 -0.75303 -0.70009 -0.67342 -0.65343 -0.59179 -0.57121 -0.54558 -0.52104 -0.50051 -0.45931 -0.45116 -0.44970 -0.43830 -0.42820 -0.42522 -0.41794 -0.40765 -0.39500 -0.38855 -0.38441 -0.36896 -0.36786 -0.35778 -0.34610 -0.29233 -0.28564 -0.27169 -0.25395 -0.25005 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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 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 -88.28969 -18.84805 -18.83880 -18.77724 -18.77549 -18.76678 -14.09831 -14.05627 -10.06248 -10.01944 -10.01541 -9.99624 -9.94963 -9.93181 -7.88255 -5.90268 -5.90106 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24 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74109 1.22729 0.97864 1.00499 1.13857 0.63187 1.79779 1.79694 1.79584 0.21025 0.20943 0.20800 0.69764 0.69514 0.69857 0.57459 0.44122 0.24546 1.13245 0.85929 0.95642 0.90113 0.97177 1.20895 1.21553 0.17575 0.39238 0.38138 1.13291 0.85886 0.98469 1.02122 1.20802 1.05440 0.98074 0.50011 0.39798 0.37069 1.13291 0.85888 0.98250 1.02031 1.19604 1.21665 0.83296 0.50123 0.49020 0.29628 1.13261 0.85905 0.96823 0.93056 0.92641 1.11262 1.29717 0.23167 0.38162 0.50311 1.13255 0.85914 0.98189 0.84076 1.26844 1.04024 1.06783 0.42696 0.22154 0.37406 1.16033 0.82959 0.94437 0.81329 0.82546 1.04702 0.85983 -0.05730 0.16362 0.24700 1.15909 0.83131 0.82167 0.68568 0.94985 0.99312 1.18375 0.09821 0.18998 0.46371 1.17447 0.81401 0.74955 0.56374 0.73622 0.88480 0.92035 0.06403 0.03231 0.12994 1.17444 0.81400 0.76264 0.48783 0.86061 0.87594 0.79547 0.03359 0.10030 0.22258 1.17450 0.81404 0.75231 0.71172 0.84883 0.73924 0.95850 0.11858 0.09065 0.20503 1.17421 0.81438 0.72723 0.69285 0.94369 0.90851 0.87093 0.22461 0.18493 0.12297 1.17456 0.81441 0.80507 0.11985 0.80362 0.86038 0.79224 0.09230 0.06811 0.14709 1.17424 0.81446 0.73309 0.69949 0.76080 0.97127 0.95781 0.07108 0.21421 0.20374 0.50864 0.20665 0.50601 0.23077 0.50530 0.21050 0.50827 0.25357 0.50398 0.24402 0.50657 0.24449 0.49084 0.18209 0.50465 0.22125 0.51067 0.25408 0.51059 0.25273 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N N C C C C C C H H H H H H H H H H 0.906666 -0.195043 -0.509618 -0.527969 -0.343036 -0.213409 0.166788 -0.376370 -0.069418 -0.127393 -0.413408 -0.664316 0.322372 -0.600188 0.284715 0.263213 0.284197 0.238165 0.252000 0.248942 0.327072 0.274107 0.235251 0.236681 0.00000 -1.15708324e+00 -3.63238979e+00 -2.47657102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9410 -9.2326 -0.6295 9.7101 -66.4811 -99.4634 -96.3413 -1.6653 3.4219 -3.5831 20.9475 -12.0348 -8.9127 -1.6653 3.4219 -3.5831 -121.4611 -50.8378 -16.0627 -34.4994 -64.4172 -19.1342 -34.1897 -17.5987 0.2567 -7.7993 -3239.3456 -973.4491 -353.8402 -19.4847 -9.6730 -39.6980 -1.6141 -27.2629 -11.5694 -921.4932 -774.0983 -236.8426 -22.0763 23.4667 -35.6430 0 -1117.1518281 4.041E-9 5.217E-5 15.5739311,-8.9475855,-6.6263456,-1.2380931,2.544112,-2.6639144 C01 [X(C6H10N2O5S1)] -1.1570832 -3.6323898 -0.2476571 @ -0.000047105 -0.000098341 -0.000029638 -0.000045924 -0.000032081 -0.000066967 -0.000016690 -0.000003454 -0.000013049 0.000016510 -0.000007054 0.000029313 -0.000151430 0.000037396 0.000000685 -0.000035722 0.000107676 0.000023567 -0.000026349 0.000040195 -0.000006776 -0.000065450 -0.000023825 0.000020409 0.000003246 -0.000113407 0.000022540 0.000140682 0.000108329 0.000012823 -0.000011565 0.000100069 0.000043714 0.000028637 0.000033479 -0.000012353 0.000197304 -0.000156354 -0.000046885 0.000022717 0.000014824 -0.000011716 -0.000014338 0.000011737 0.000007696 0.000006414 0.000001779 0.000008302 0.000016116 -0.000022960 0.000013065 -0.000009060 -0.000005230 0.000011149 -0.000015757 0.000000953 -0.000009033 -0.000006515 -0.000008474 0.000017281 0.000009363 -0.000001428 -0.000005700 -0.000003114 0.000012662 0.000001588 0.000005757 0.000001656 -0.000006354 0.000002272 0.000001854 -0.000003661 212.13959999999992 AuxInfo=1/0/N:12,14,11,9,10,13,8,7,6,3,4,2,5,1/E:(10,11)/CRV:5.3,6.3,8.2,9.1,10.1,11.1/rA:24SOO1O1OO1N2NCC3CCC3CHHHHHHHHHH/rB:;s1;s1;;;s5;;s2;s1s7s9;s1s2;s9;s5s6s8;s8;s9;s11;s11;s12;s12;s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000182465 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H10N2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.13959999999992 0 1 AuxInfo=1/0/N:12,14,11,9,10,13,8,7,6,3,4,2,5,1/E:(10,11)/CRV:5.3,6.3,8.2,9.1,10.1,11.1/rA:24SOO1O1OO1N2NCC3CCC3CHHHHHHHHHH/rB:;s1;s1;;;s5;;s2;s1s7s9;s1s2;s9;s5s6s8;s8;s9;s11;s11;s12;s12;s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21183.inp" -scrdir="/scratch/" chk=000182465-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 000182465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000052 0.017500 0.003802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.901970e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.1383589630 168 388 168 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.13959999999992 AuxInfo=1/0/N:12,14,11,9,10,13,8,7,6,3,4,2,5,1/E:(10,11)/CRV:5.3,6.3,8.2,9.1,10.1,11.1/rA:24SOO1O1OO1N2NCC3CCC3CHHHHHHHHHH/rB:;s1;s1;;;s5;;s2;s1s7s9;s1s2;s9;s5s6s8;s8;s9;s11;s11;s12;s12;s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756894 0.000000 1.625305 3.637815 0.000000 1.630455 3.962054 2.841814 0.000000 4.170517 4.228385 4.852396 4.842922 0.000000 5.375233 6.337038 5.692731 5.696467 2.412137 0.000000 2.822804 3.659847 3.469800 3.524467 1.486581 2.751881 0.000000 6.395157 6.336972 6.907352 6.967478 2.268020 2.357318 3.597469 0.000000 2.884239 1.514329 3.978041 3.863784 2.855889 5.088779 2.573833 4.948128 0.000000 2.008463 2.418175 2.997734 2.984606 2.270133 4.025216 1.287362 4.534921 1.504159 0.000000 2.040410 1.408901 3.080709 3.008199 4.927040 6.748137 3.999914 7.164451 2.432190 2.747525 0.000000 3.737504 2.535468 5.138383 4.155714 3.419542 5.591099 3.398789 5.279783 1.538238 2.543566 3.109766 0.000000 5.256452 5.669269 5.734788 5.760450 1.473536 1.238623 2.437246 1.372354 4.325210 3.560396 6.294517 4.792628 0.000000 7.721477 7.800188 8.141063 8.204966 3.683930 2.937084 4.898908 1.468259 6.414524 5.935481 8.605813 6.689944 2.481052 0.000000 3.753169 2.064216 4.564727 4.873963 2.701932 5.058218 2.871500 4.502378 1.102317 2.144606 3.296169 2.192707 4.125031 5.957054 0.000000 2.494159 2.142851 3.825982 2.839342 5.276875 7.073698 4.400800 7.497400 2.806905 3.188742 1.103629 2.911141 6.633079 8.927260 3.804810 0.000000 2.584468 2.066143 3.117657 3.610801 5.821605 7.567880 4.832973 8.042835 3.371476 3.631982 1.096869 4.154854 7.159925 9.476528 4.077432 1.864145 0.000000 3.453646 2.888609 5.016292 3.475711 3.994610 5.894679 3.661865 5.941079 2.205208 2.783349 2.936946 1.103573 5.283170 7.312223 3.119965 2.398869 4.002637 0.000000 4.368007 3.473710 5.723848 4.663719 2.928471 5.009215 3.295133 4.488064 2.165930 2.842779 4.107398 1.103749 4.143017 5.832912 2.504904 3.927933 5.170231 1.781836 0.000000 4.548083 2.737127 5.895767 5.033075 4.289899 6.562812 4.403581 5.978484 2.175100 3.483040 3.456042 1.102947 5.668338 7.373842 2.539633 3.215372 4.373991 1.800258 1.794585 0.000000 6.438770 5.944110 7.037793 7.118855 2.311019 3.225074 3.779660 1.020120 4.568949 4.470560 6.915944 4.846042 2.060662 2.168017 3.973329 7.250669 7.794319 5.644334 4.057029 5.395698 0.000000 7.707817 8.164198 8.033741 8.080315 3.957315 2.483275 4.923933 2.091369 6.801988 6.091760 8.828728 7.129276 2.534342 1.101146 6.471652 9.146348 9.682439 7.628922 6.309510 7.923748 3.019165 0.000000 8.357726 8.334051 8.933496 8.716338 4.279626 3.691604 5.563571 2.132545 6.885341 6.530846 9.144132 6.927513 3.206649 1.105100 6.456449 9.358281 10.074771 7.529574 5.964977 7.549258 2.577277 1.793230 0.000000 8.317750 8.230463 8.595228 8.958603 4.304760 3.687173 5.525585 2.131032 6.926815 6.518230 9.134134 7.340095 3.209422 1.104983 6.328380 9.552703 9.939994 8.054743 6.542168 7.950203 2.564513 1.791951 1.800424 0.000000 C6H10N2O5S 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 0 212.13959999999992 AuxInfo=1/0/N:12,14,11,9,10,13,8,7,6,3,4,2,5,1/E:(10,11)/CRV:5.3,6.3,8.2,9.1,10.1,11.1/rA:24SOO1O1OO1N2NCC3CCC3CHHHHHHHHHH/rB:;s1;s1;;;s5;;s2;s1s7s9;s1s2;s9;s5s6s8;s8;s9;s11;s11;s12;s12;s12;s8;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0999083 0.2967617 0.2589443 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= 5886 NPrTT= 29726 LenC2= 5202 LenP2D= 16881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.70D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1116.54269229849 -1116.44486445724 0.097827841246 -1114.54194261084 1.902921846402 -1116.38022473407 -1.838282123234 -1116.97805939690 -0.597834662825 -1116.81091022154 0.167149175359 -1117.00483243869 -0.193922217152 -1117.09975642591 -0.094923987222 -1117.14646014702 -0.046703721103 -1117.15064406389 -0.004183916875 -1117.15126956978 -0.000625505885 -1117.15167850720 -0.000408937421 -1117.15177938688 -0.000100879685 -1117.15179632295 -0.000016936067 -1117.15180173060 -0.000005407651 -1117.15183427708 -0.000032546483 -1117.15183307325 0.000001203835 -1117.15183451601 -0.000001442761 -1117.15183450246 0.000000013553 -1117.15183456029 -0.000000057836 -1117.15183456992 -0.000000009623 -1117.15183457125 -0.000000001332 -1117.15183457135 -0.000000000099 -1117.15183457136 -0.000000000014 -1117.15183457136 -0.000000000002 -1117.15183457 25 1.113032849360e+03 -4.716858093580e+03 1.443535050686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190927. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.51D-15 1.33D-09 XBig12= 3.69D+02 9.99D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.51D-15 1.33D-09 XBig12= 2.99D+02 4.97D+00. 72 vectors produced by pass 2 Test12= 8.51D-15 1.33D-09 XBig12= 1.16D+00 2.60D-01. 72 vectors produced by pass 3 Test12= 8.51D-15 1.33D-09 XBig12= 8.82D-04 4.70D-03. 58 vectors produced by pass 4 Test12= 8.51D-15 1.33D-09 XBig12= 2.44D-07 5.55D-05. 8 vectors produced by pass 5 Test12= 8.51D-15 1.33D-09 XBig12= 2.16D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 8.51D-15 1.33D-09 XBig12= 5.01D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 9.10D-15 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.453 7.352 124.543 -1.377 -1.851 91.237 313.393 26.194 291.241 -7.260 -13.423 229.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.300S 2017-10-17T03:59:55.000+02:00 -88.28969 -18.84805 -18.83880 -18.77724 -18.77549 -18.76677 -14.09831 -14.05626 -10.06248 -10.01944 -10.01541 -9.99624 -9.94963 -9.93181 -7.88255 -5.90268 -5.90106 -5.89864 -1.03525 -1.01665 -0.97228 -0.96781 -0.88607 -0.88399 -0.84302 -0.75303 -0.70009 -0.67342 -0.65343 -0.59179 -0.57121 -0.54558 -0.52104 -0.50051 -0.45931 -0.45116 -0.44970 -0.43830 -0.42820 -0.42522 -0.41794 -0.40766 -0.39500 -0.38855 -0.38441 -0.36896 -0.36786 -0.35778 -0.34610 -0.29233 -0.28564 -0.27168 -0.25395 -0.25005 -0.24787 -0.24482 -0.24000 -0.23105 -0.11056 -0.10124 -0.07645 -0.04996 -0.02098 0.00997 0.01847 0.02517 0.04595 0.06256 0.06529 0.07906 0.09372 0.09559 0.11355 0.12695 0.12805 0.13817 0.14280 0.15281 0.15712 0.17458 0.18487 0.19544 0.20565 0.21369 0.23709 0.24174 0.25213 0.26899 0.27887 0.28751 0.30105 0.31647 0.32469 0.33031 0.34711 0.35171 0.36656 0.39372 0.40847 0.43977 0.44644 0.47816 0.49382 0.50212 0.50672 0.51951 0.52870 0.56465 0.57410 0.59473 0.60485 0.61472 0.62243 0.64203 0.67633 0.71037 0.72225 0.73451 0.75922 0.77339 0.77906 0.81762 0.81991 0.84205 0.84348 0.86101 0.87299 0.89286 0.92366 0.94353 0.96479 0.98446 1.00350 1.04012 1.04836 1.05394 1.06506 1.08014 1.08239 1.09601 1.19698 1.24799 1.29051 1.33124 1.37038 1.39679 1.43802 1.59970 1.61115 1.64716 5.07077 5.07964 5.09611 7.33872 22.32465 22.36777 22.46844 22.52016 22.56125 22.58049 31.43467 31.44284 41.39084 41.40541 41.44832 41.45640 41.50657 191.57274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N N C C C C C C H H H H H H H H H H 0.906594 -0.195040 -0.509601 -0.527960 -0.343033 -0.213419 0.166767 -0.376382 -0.069449 -0.127333 -0.413377 -0.664320 0.322395 -0.600179 0.284724 0.263208 0.284194 0.238168 0.251998 0.248943 0.327072 0.274099 0.235249 0.236682 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 S O O O O O N N C C C C C C 0.906594 -0.195040 -0.509601 -0.527960 -0.343033 -0.213419 0.166767 -0.049310 0.215275 -0.127333 0.134024 0.074790 0.322395 0.145851 0.00000 1.22811949e+00 3.61223722e+00 -1.94394006e-01 1.89452797e+02 7.35192769e+00 1.24542629e+02 -1.37718147e+00 -1.85148960e+00 9.12371466e+01 -5.2146 -0.0006 0.0012 0.0018 5.6700 6.1407 11.4164 29.2735 52.3009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5878 29.1979 52.2501 61.7064 85.5360 106.9887 129.6668 145.4965 171.6262 182.1350 209.0987 222.6615 248.4524 259.3477 272.9512 298.1102 332.8888 388.6740 422.8554 464.7862 489.4209 542.3375 564.7924 593.2581 617.1751 678.4412 718.0612 779.5589 791.1755 813.4460 844.5039 859.0562 906.0424 962.9826 1012.4622 1018.4636 1033.5797 1084.5774 1103.4639 1124.3498 1146.7139 1173.0631 1186.5502 1208.0636 1271.8038 1294.5789 1385.0455 1429.8560 1433.1869 1454.7440 1465.5725 1476.4813 1483.2786 1508.5583 1614.9118 1755.9173 2987.4156 2999.4843 3028.6768 3068.9655 3069.2368 3101.5673 3109.8357 3118.9175 3174.5816 3574.7213 5.4538 3.8783 5.5846 5.5807 1.0983 7.1572 6.3720 6.1371 5.2385 4.9479 2.7719 1.3940 3.2546 3.9804 5.7508 7.1497 7.6074 4.3839 11.9545 6.7110 6.7090 7.5396 1.1423 6.1709 4.4914 11.4621 5.4382 4.6005 6.9758 8.0213 4.0747 1.7229 3.0029 5.3243 3.9405 4.3610 2.6354 1.8890 2.3638 1.2813 1.6220 1.2806 2.3916 1.2142 1.4343 1.2146 1.1910 1.0938 1.1530 1.3406 1.0485 1.0512 1.0437 1.3003 12.0173 10.4293 1.0351 1.0353 1.0558 1.1030 1.0873 1.0989 1.1015 1.0990 1.1125 1.0773 0.0003 0.0019 0.0090 0.0125 0.0047 0.0483 0.0631 0.0765 0.0909 0.0967 0.0714 0.0407 0.1184 0.1577 0.2524 0.3744 0.4967 0.3902 1.2594 0.8542 0.9468 1.3066 0.2147 1.2796 1.0080 3.1084 1.6521 1.6472 2.5727 3.1272 1.7122 0.7491 1.4524 2.9090 2.3799 2.6652 1.6587 1.3092 1.6958 0.9543 1.2566 1.0383 1.9839 1.0440 1.3669 1.1993 1.3461 1.3176 1.3954 1.6716 1.3269 1.3501 1.3529 1.7435 18.4652 18.9458 5.4426 5.4880 5.7059 6.1206 6.0349 6.2283 6.2764 6.2989 6.6056 8.1109 4.1258 1.7210 0.2169 0.3467 0.1347 1.3987 3.9094 2.6908 0.1796 1.0509 2.5857 6.8029 25.5551 10.2025 42.4625 2.3040 17.1029 18.1715 15.3600 83.5424 13.5294 28.2879 146.6830 19.9044 6.5621 18.7927 0.4118 332.2286 186.4411 27.2049 159.3239 34.8174 27.0126 63.9181 84.4062 227.0320 40.9606 15.4200 15.0894 0.0073 52.3079 13.1917 194.1407 4.2230 12.8637 1.0828 22.4906 4.4948 23.6971 205.3959 19.3082 10.0286 17.3582 170.3053 0.3640 262.8658 74.0472 5.7927 17.1216 31.7844 0.4351 9.0180 10.0897 3.3263 1.6596 35.8651 16 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.04 -0.02 0.03 0.06 0.00 0.06 -0.11 0.01 -0.11 -0.07 0.00 0.01 -0.02 0.00 0.11 0.41 0.00 0.01 -0.01 -0.01 -0.06 -0.22 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.06 0.03 -0.02 0.04 0.00 0.02 0.08 0.00 -0.04 -0.14 -0.02 0.02 0.02 0.03 -0.04 0.08 -0.02 0.03 0.07 0.05 -0.03 0.05 0.04 -0.03 0.02 0.04 -0.01 0.07 -0.01 -0.14 -0.51 0.00 0.05 0.19 0.02 0.20 -0.35 -0.04 -0.36 -0.20 0.01 0.02 -0.01 0.08 0.02 -0.05 0.10 -0.09 0.07 -0.08 0.16 0.01 0.01 0.01 0.04 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 -0.02 -0.08 0.00 0.02 0.12 0.01 0.02 0.04 0.01 -0.01 -0.19 -0.20 -0.10 0.20 0.01 -0.01 -0.01 0.01 -0.04 -0.12 0.08 0.11 0.25 -0.15 0.00 -0.23 0.11 -0.04 -0.31 -0.28 -0.20 0.09 -0.25 -0.08 0.33 -0.23 -0.09 0.26 0.01 -0.03 -0.10 0.01 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