Gaussian 09 GINC-KIMIK2133 CBGUSER 000036633 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.51679999999993 0 1 AuxInfo=1/0/N:11,10,12,1,6,8,7,5,9,2,3,4/E:(11,12)/CRV:3.3,6.2,7.2,10.1,11.1,12.1/rA:18ClO1O1O1NNN2N2NCCC3HHHHHH/rB:;;;;;s2s5;;s3s4s8;s5;s1s10;s5s6s8;s10;s10;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18950.inp" -scrdir="/scratch/" chk=000036633.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 14 14 14 14 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 8 8 10 10 10 11 11 11 7 9 9 7 10 12 12 17 18 9 12 11 13 14 15 16 1.7813 1.2354 1.2408 1.2407 1.3667 1.4772 1.4236 1.3891 1.0133 1.0143 1.3507 1.3195 1.5206 1.0981 1.0973 1.0943 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 12 12 17 2 9 3 3 4 5 5 5 11 11 13 1 1 1 10 10 15 5 5 6 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 12 12 17 18 18 5 12 4 8 8 11 13 14 13 14 14 10 15 16 15 16 16 6 8 8 122.7525 120.0448 117.0778 122.9242 121.4774 115.5877 114.6345 117.0344 122.8158 118.5717 118.5934 111.0267 109.9655 110.9084 109.8539 110.4966 104.3925 111.4352 107.4552 107.3967 111.2684 111.2683 107.8181 115.4002 120.3437 124.2561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 7 7 7 12 12 12 7 7 10 10 17 17 18 18 12 12 9 9 5 5 5 13 13 13 14 14 14 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 10 9 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 12 12 11 11 11 11 11 11 11 11 11 3 2 2 11 13 14 11 13 14 6 8 6 8 5 8 5 8 3 4 5 6 1 15 16 1 15 16 1 15 16 178.3835 -4.1814 -179.9975 -86.1643 35.6228 150.5766 89.7682 -148.4446 -33.4909 -3.8855 176.0533 -179.934 0.0049 -1.465 178.5988 179.7779 -0.1582 89.9902 -91.5567 -179.9914 -0.0582 179.634 -60.457 59.7994 57.7817 177.6906 -62.0529 -56.8707 63.0383 -176.7053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3550 LenP2D= 12223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.63D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00583 0.00690 0.01046 0.01359 0.01796 0.01898 0.01919 0.02202 0.04340 0.04416 0.05149 0.05360 0.06034 0.06514 0.09272 0.12667 0.14739 0.15202 0.15997 0.16044 0.17517 0.21479 0.22327 0.22812 0.23023 0.24985 0.25388 0.26558 0.30288 0.30817 0.32830 0.33941 0.33988 0.34315 0.34477 0.36457 0.42315 0.44614 0.45467 0.45546 0.47580 0.54566 0.57583 0.73181 0.83648 0.89366 0.96696 RFO step: Lambda=-1.56329843D-06. 1 2 3 0.00195430 0.00000207 0.00000000 0.00000168 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.55238 2.39350 2.48761 2.40518 2.69257 2.80272 2.69006 2.55849 1.92976 1.94458 2.71450 2.55970 2.90770 2.08578 2.07870 2.07507 2.07778 2.14111 1.99534 2.14665 2.08493 2.02100 2.17720 1.99934 2.05573 2.15539 2.12083 2.00696 1.94753 1.85690 1.89360 1.92117 1.91849 1.92522 1.88217 1.85437 1.85098 1.94985 1.96559 1.95305 2.04854 1.96261 2.27203 3.14109 0.02340 -3.13110 -1.73005 0.36568 2.43698 1.42557 -2.76188 -0.69058 -0.05132 3.08600 3.07732 -0.06855 0.00362 -3.13280 3.13465 -0.00177 0.00251 -3.13957 3.13710 -0.00946 3.06355 -1.18814 1.02733 1.00605 3.03754 -1.03018 -1.11801 0.91348 3.12895 0.00008 -0.00003 -0.00006 0.00043 0.00012 -0.00001 -0.00004 0.00006 -0.00010 0.00011 -0.00001 -0.00017 -0.00011 0.00007 0.00006 0.00005 0.00003 -0.00003 -0.00003 0.00006 0.00007 -0.00004 -0.00003 0.00005 0.00068 0.00008 0.00012 -0.00020 0.00004 -0.00006 -0.00004 0.00006 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00016 -0.00014 -0.00001 -0.00011 0.00003 0.00005 -0.00001 0.00005 -0.00003 -0.00002 0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00003 0.00002 0.00008 -0.00003 0.00003 0.00005 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00023 0.00002 0.00004 0.00000 -0.00006 0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00012 -0.00002 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00009 0.00010 0.00010 -0.00007 -0.00008 -0.00010 0.00001 0.00000 -0.00001 -0.00010 0.00011 0.00011 0.00008 0.00008 0.00009 0.00008 0.00008 0.00009 -0.00011 -0.00008 -0.00012 -0.00008 -0.00008 -0.00013 0.00000 -0.00005 0.00001 -0.00009 0.00012 0.00016 -0.00007 0.00006 -0.00020 -0.00008 0.00006 -0.00021 -0.00006 0.00007 -0.00019 0.00045 -0.00012 -0.00025 0.00054 0.00019 -0.00004 -0.00032 0.00019 -0.00026 0.00031 -0.00015 -0.00052 -0.00058 0.00020 0.00019 0.00016 0.00009 0.00000 -0.00035 0.00036 0.00069 -0.00026 -0.00040 0.00023 0.00175 0.00041 0.00015 -0.00056 0.00029 -0.00042 -0.00035 0.00071 0.00035 -0.00063 -0.00022 0.00003 0.00000 0.00018 0.00014 -0.00015 0.00076 -0.00009 -0.00067 -0.00150 0.00082 0.00212 0.00011 0.00087 -0.00029 -0.00130 -0.00054 -0.00169 -0.00090 -0.00078 0.00040 0.00052 -0.00225 -0.00239 0.00082 0.00068 0.00155 0.00009 0.00054 0.00067 0.00164 0.00164 0.00170 0.00153 0.00153 0.00159 0.00163 0.00163 0.00169 0.00022 -0.00009 -0.00021 0.00054 0.00013 -0.00004 -0.00026 0.00019 -0.00026 0.00030 -0.00028 -0.00054 -0.00053 0.00020 0.00019 0.00017 0.00010 -0.00001 -0.00030 0.00032 0.00067 -0.00024 -0.00040 0.00023 0.00176 0.00044 0.00012 -0.00056 0.00030 -0.00041 -0.00034 0.00069 0.00034 -0.00063 -0.00013 0.00012 0.00010 0.00011 0.00006 -0.00026 0.00077 -0.00009 -0.00068 -0.00160 0.00093 0.00223 0.00019 0.00094 -0.00020 -0.00121 -0.00046 -0.00160 -0.00101 -0.00086 0.00029 0.00044 -0.00233 -0.00252 0.00082 0.00063 0.00156 0.00000 0.00066 0.00084 0.00157 0.00171 0.00150 0.00146 0.00159 0.00138 0.00157 0.00171 0.00150 3.55260 2.39341 2.48740 2.40572 2.69270 2.80268 2.68980 2.55868 1.92950 1.94488 2.71422 2.55916 2.90717 2.08598 2.07889 2.07524 2.07788 2.14110 1.99505 2.14698 2.08560 2.02076 2.17680 1.99957 2.05749 2.15583 2.12095 2.00640 1.94783 1.85649 1.89326 1.92186 1.91883 1.92459 1.88204 1.85449 1.85107 1.94996 1.96565 1.95279 2.04931 1.96252 2.27135 3.13949 0.02433 -3.12888 -1.72986 0.36663 2.43678 1.42436 -2.76234 -0.69219 -0.05233 3.08515 3.07761 -0.06811 0.00129 -3.13532 3.13547 -0.00114 0.00407 -3.13957 3.13776 -0.00862 3.06513 -1.18643 1.02883 1.00750 3.03913 -1.02879 -1.11644 0.91519 3.13045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000678 0.000113 0.005978 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.662576e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 5 6 6 6 8 8 10 10 10 11 11 11 7 9 9 7 10 12 12 17 18 9 12 11 13 14 15 16 1.8798 1.2666 1.3164 1.2728 1.4248 1.4831 1.4235 1.3539 1.0212 1.029 1.4365 1.3545 1.5387 1.1037 1.1 1.0981 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 7 7 10 12 12 17 2 9 3 3 4 5 5 5 11 11 13 1 1 1 10 10 15 5 5 6 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 12 12 17 18 18 5 12 4 8 8 11 13 14 13 14 14 10 15 16 15 16 16 6 8 8 122.6767 114.3248 122.9942 119.4578 115.7948 124.7443 114.554 117.7845 123.495 121.5146 114.9904 111.5855 106.3927 108.4951 110.0748 109.9215 110.3071 107.8402 106.2473 106.0532 111.7183 112.6198 111.9014 117.3725 112.4491 130.1778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 8 10 12 7 7 7 12 12 12 7 7 10 10 17 17 18 18 12 12 9 9 5 5 5 13 13 13 14 14 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 9 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 9 9 12 12 11 11 11 11 11 11 11 11 3 2 2 11 13 14 11 13 14 6 8 6 8 5 8 5 8 3 4 5 6 1 15 16 1 15 16 1 15 179.9712 1.3409 -179.3991 -99.1246 20.9522 139.6285 81.6792 -158.2439 -39.5676 -2.9402 176.815 176.3173 -3.9276 0.2075 -179.4963 179.6022 -0.1016 0.144 -179.8842 179.7426 -0.542 175.5286 -68.0756 58.8615 57.6423 174.0381 -59.0249 -64.0572 52.3386 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.51679999999993 AuxInfo=1/0/N:11,10,12,1,6,8,7,5,9,2,3,4/E:(11,12)/CRV:3.3,6.2,7.2,10.1,11.1,12.1/rA:18ClO1O1O1NNN2N2NCCC3HHHHHH/rB:;;;;;s2s5;;s3s4s8;s5;s1s10;s5s6s8;s10;s10;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.655155 0.000000 6.239723 6.383260 0.000000 6.712832 6.420007 2.178865 0.000000 4.064695 2.191221 4.299911 4.309010 0.000000 6.138125 3.938845 3.230351 3.253273 2.377560 0.000000 4.875496 1.235360 5.302722 5.350236 1.366686 2.705917 0.000000 4.662085 4.570809 2.228607 2.228835 2.380270 2.394683 3.616916 0.000000 5.850397 5.759502 1.240755 1.240729 3.598498 2.715939 4.693277 1.350652 0.000000 2.732234 2.684848 4.836513 4.836962 1.477210 3.721801 2.496889 2.768246 4.118881 0.000000 1.781338 3.321426 5.018018 5.598374 2.471078 4.469893 3.278274 3.389987 4.639570 1.520583 0.000000 4.846713 3.503972 3.006555 3.018423 1.423575 1.389147 2.417150 1.319537 2.277187 2.474512 3.277168 0.000000 2.909402 2.410123 5.891394 5.689271 2.120337 4.455603 2.678424 3.757047 5.097000 1.098128 2.156910 3.339532 0.000000 2.911192 3.668010 4.557604 4.273797 2.131477 3.963824 3.350680 2.430419 3.708397 1.097310 2.164429 2.612399 1.734648 0.000000 2.353770 4.029130 4.196259 5.113090 2.746841 4.231216 3.694968 2.956203 4.031526 2.171860 1.094343 3.082245 3.075399 2.538523 0.000000 2.353049 2.908788 5.646975 6.366008 2.741795 4.709203 3.090895 4.138794 5.362098 2.171954 1.094468 3.734160 2.523132 3.080296 1.768741 0.000000 6.539851 3.562203 4.192966 4.206226 2.587567 1.013301 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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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22405 0.97377 1.01207 1.08508 0.91963 1.79838 1.78902 1.80100 0.22761 0.22826 0.22745 0.86885 0.75105 0.90124 0.85064 0.65923 0.91892 1.13267 0.85890 0.98998 0.92098 0.95337 1.34408 1.02525 0.17780 0.44176 0.35727 1.13268 0.85886 0.98893 0.90110 1.30823 1.05118 0.96476 0.38808 0.34762 0.21785 1.13268 0.85885 0.98931 0.90102 1.19159 1.05745 1.07431 0.32265 0.35680 0.27123 1.15933 0.83078 0.84656 0.69487 0.96021 0.96728 1.12227 0.11411 0.07507 0.37124 1.15901 0.83142 0.81673 0.73599 1.00395 0.98189 1.17862 0.23748 0.21395 0.48872 1.16031 0.82975 0.95103 0.83156 0.93844 0.97598 0.83200 0.01645 0.19196 0.22020 1.15960 0.83037 0.87986 0.71197 0.84928 1.05366 1.06010 -0.05512 0.23742 0.29756 1.15951 0.83067 0.90656 0.52665 0.98125 1.01485 0.98282 0.18898 0.29753 0.13361 1.17424 0.81425 0.73473 0.62146 0.94808 0.80473 0.91475 0.14093 0.08175 0.13049 1.17429 0.81419 0.73062 0.75978 0.93610 0.81233 0.91270 0.23565 0.10397 0.14106 1.17439 0.81464 0.78957 0.12335 0.84332 0.86447 0.82677 -0.02069 0.04450 0.15290 0.50573 0.20989 0.50550 0.20634 0.51123 0.19269 0.51196 0.20609 0.48072 0.15304 0.48725 0.14865 0.8297 -3.1495 0.6521 3.3216 -94.8934 -77.6308 -76.9345 8.9067 -1.8773 -2.4695 -11.7405 5.5221 6.2184 8.9067 -1.8773 -2.4695 -51.8972 -81.1078 -2.9646 -58.1448 -34.6565 5.2761 -6.5330 -21.5909 2.2500 8.0278 -2535.5921 -1165.0050 -200.6121 -126.9451 -14.6979 -170.4453 -16.8871 2.5091 2.6054 -621.2660 -430.0507 -225.5061 -19.5326 -10.9172 -57.6825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.51679999999993 AuxInfo=1/0/N:11,10,12,1,6,8,7,5,9,2,3,4/E:(11,12)/CRV:3.3,6.2,7.2,10.1,11.1,12.1/rA:18ClO1O1O1NNN2N2NCCC3HHHHHH/rB:;;;;;s2s5;;s3s4s8;s5;s1s10;s5s6s8;s10;s10;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.810452 0.000000 7.048687 6.232286 0.000000 6.046262 6.859389 2.280800 0.000000 4.135413 2.265901 4.173686 4.594612 0.000000 6.281042 3.901478 2.612539 4.172530 2.373113 0.000000 5.032967 1.266587 5.019519 5.856696 1.424846 2.635439 0.000000 4.695200 4.573734 2.402726 2.286503 2.309500 2.456443 3.589963 0.000000 5.922926 5.875233 1.316384 1.272768 3.644592 2.907261 4.781531 1.436452 0.000000 2.770136 2.753749 5.051149 4.799132 1.483137 3.757830 2.551813 2.749754 4.181880 0.000000 1.879837 3.560364 5.499897 4.959015 2.499273 4.510789 3.460287 3.227982 4.534865 1.538689 0.000000 5.008228 3.526682 2.757013 3.510094 1.423518 1.353893 2.393227 1.354535 2.390010 2.554507 3.309888 0.000000 2.916926 2.306549 6.010401 5.854694 2.083732 4.428784 2.600247 3.783638 5.211866 1.103745 2.179839 3.391026 0.000000 2.974828 3.677258 4.823158 4.248890 2.108262 4.004307 3.346650 2.492959 3.816461 1.100000 2.175082 2.718698 1.808585 0.000000 2.427887 4.367440 4.883598 4.131211 2.845242 4.385964 3.993242 2.744542 3.850783 2.196315 1.098080 3.173649 3.101532 2.490505 0.000000 2.426076 3.262346 6.009784 5.749102 2.787570 4.713495 3.339452 3.923351 5.202021 2.208592 1.099513 3.716724 2.549394 3.107632 1.820830 0.000000 6.612182 3.426024 3.585267 5.185058 2.538440 1.021187 2.210113 3.339896 3.924224 4.019149 4.835085 2.058082 4.475101 4.448156 4.901587 4.858121 0.000000 6.981944 4.930218 1.856751 3.827260 3.291136 1.029028 3.664075 2.677766 2.576567 4.573121 5.230698 2.025937 5.336093 4.669073 4.924226 5.497428 1.816450 0.000000 0.9476288 0.4810945 0.3267764 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3542 LenP2D= 12159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.17D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1076.00434620644 -1076.08168098656 -0.077334780121 -1076.00963552965 0.072045456912 -1075.67330365054 0.336331879112 -1075.67336562469 -0.000061974149 -1071.29609866745 4.377266957241 -1075.68200978728 -4.385911119833 -1075.62964869546 0.052361091822 -1076.39247231368 -0.762823618225 -1076.38888587518 0.003586438506 -1076.39168502608 -0.002799150907 -1076.39934304871 -0.007658022622 -1076.39949453313 -0.000151484428 -1076.39952774457 -0.000033211439 -1076.39952986412 -0.000002119545 -1076.39953025324 -0.000000389122 -1076.39953031330 -0.000000060064 -1076.39953032457 -0.000000011265 -1076.39953032462 -0.000000000051 -1076.39953032464 -0.000000000023 -1076.39953032 20 1.073497821408e+03 -4.151786190487e+03 1.194551019305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26447447e-01 -1.23910197e+00 2.56538874e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 7 7 7 7 7 6 6 6 1 1 1 1 1 1 0.016662953 0.027674470 -0.013043600 0.048984186 -0.000880419 -0.005294242 -0.015433964 0.021490827 0.065987427 -0.034067192 -0.013738924 -0.059997481 -0.021012711 0.048459963 -0.013688787 0.003268247 0.007694947 -0.003361690 -0.041223256 -0.030078556 0.013267692 0.066250856 0.005247190 -0.011107819 -0.011043772 -0.005860098 0.002245909 0.008088350 0.005317683 -0.014761446 -0.013038878 -0.021186705 0.021204936 -0.008720268 -0.038888776 0.013252202 0.004568348 -0.007247309 0.001962620 -0.008207508 -0.000653011 0.002871603 -0.004978937 0.001595371 0.000497371 0.003796510 -0.003361922 0.001287403 0.010668724 -0.000373352 -0.000963911 -0.004561689 0.004788623 -0.000358190 0.066250856 0.022647262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1076.43424882838 -1076.43430941320 -0.000060584819 -1076.43429674088 0.000012672323 -1076.43431074365 -0.000014002775 -1076.43431126862 -0.000000524967 -1076.43431165668 -0.000000388061 -1076.43431169284 -0.000000036158 -1076.43431169385 -0.000000001009 -1076.43431169398 -0.000000000131 -1076.43431169406 -0.000000000084 -1076.43431169405 0.000000000009 -1076.43431169 11 1.072721179476e+03 -4.122600803001e+03 1.180710566352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.705507 -18.848063 -18.816766 -18.815247 -14.245078 -14.173662 -14.130017 -14.075638 -14.071921 -10.085332 -9.982496 -9.979410 -9.184093 -7.010140 -6.996190 -6.995772 -1.135534 -1.111621 -0.986832 -0.968095 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8.643048 22.294927 22.450081 22.569663 31.176467 31.264459 31.390384 31.436869 31.478574 41.436851 41.448680 41.534550 217.517148 137.017133 29.116253 29.116426 29.116776 22.049682 22.048851 22.044190 22.044623 22.045332 15.959526 15.957489 15.957853 21.398420 20.479483 20.497581 20.498192 2.466096 2.506863 2.141786 2.684021 2.220709 2.123308 2.236841 2.292096 2.135958 2.409894 1.946988 1.634459 1.621629 2.448571 1.960586 1.644306 1.901579 1.611781 2.491313 1.321396 1.732789 1.900158 1.529008 1.998215 1.286955 2.184725 2.058648 2.349230 2.297180 2.105814 2.296098 2.286088 2.574812 2.612877 2.511079 2.735796 2.456702 2.456776 3.329536 2.328215 2.059838 1.997727 1.531041 2.551249 1.990051 1.847005 1.477017 2.172632 1.609260 2.612490 2.266771 2.569749 1.628624 1.308218 1.874461 1.401272 2.069004 1.750268 2.006338 1.646236 2.122320 2.581788 2.590087 1.987355 2.059947 2.794357 2.752452 2.007563 2.435006 2.582029 2.302001 2.352620 2.469124 2.251641 2.298349 2.353618 2.476636 2.854642 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-0.06632 -0.00248 -0.00502 0.16072 -0.06631 -0.10329 0.05099 0.09860 -0.09823 -0.04574 -0.12069 0.04377 0.03411 0.01473 0.02072 0.00066 -0.01122 -0.01784 0.00967 -0.02078 0.06377 -0.06377 -0.12217 0.26825 -0.10463 -0.28270 0.12772 -0.33549 -0.05322 0.12329 -0.70772 -0.54237 0.06669 0.72344 -0.00437 0.26545 0.21497 -0.53303 0.40737 0.23990 0.12195 -0.02261 -0.07541 -0.00257 0.00273 -0.00643 0.01508 0.00349 0.00764 0.00050 0.00307 0.00685 -0.00223 0.01458 0.00282 0.00163 -0.00269 -0.00287 0.00280 0.00001 0.00092 -0.00025 -0.00038 0.00039 -0.00004 -0.00017 0.00087 0.00083 0.00043 0.00025 -0.00013 0.00030 0.00005 -0.00012 0.00004 -0.00669 -0.00906 -0.00444 -0.00155 0.01113 -0.00556 -0.00090 0.00655 0.00522 0.02643 -0.04504 -0.05914 -0.05358 0.06991 -0.03871 -0.00776 -0.07414 0.02604 0.04147 0.00724 -0.00328 -0.01849 0.01489 0.01018 0.02030 0.01324 0.00113 0.00584 0.04343 -0.00042 0.00723 0.00066 -0.10354 -0.03809 -0.00258 -0.00145 -0.03306 0.04864 0.13761 0.53480 0.68307 -0.05057 -0.69864 -0.03971 -1.07332 0.53068 -0.16895 -0.86207 -0.33339 0.26469 0.19008 -0.49626 -0.38106 -0.27697 1.16297 0.05382 0.45492 -0.00882 -0.00453 -0.17636 0.51125 -0.07102 0.32951 0.02855 0.13238 -0.03821 0.20864 -0.09149 0.53819 0.06438 -0.05155 -0.00732 0.22649 0.79800 0.53762 0.35620 0.27618 0.07422 -0.17075 -0.18419 1.01702 1.05920 -0.79610 -0.30687 0.00982 -0.03068 -0.04584 1.45562 0.38489 0.58118 -0.44614 -0.19424 0.89117 -0.80329 -0.08546 0.62455 2.93574 -1.10819 -0.55912 0.38105 -0.27310 -0.31888 0.26272 -0.88584 0.20453 0.16855 -1.13267 0.48821 -0.00381 0.01523 -0.00214 -0.02136 -0.02844 -0.00309 -0.01587 -0.04155 -0.02249 -0.04041 0.07225 -0.04059 -0.04389 -0.07040 0.03217 -0.00442 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22403 0.97407 1.01220 1.08553 0.92551 1.79623 1.79189 1.79911 0.22813 0.22850 0.22789 0.83723 0.78151 0.87388 0.83581 0.76251 0.89932 1.13275 0.85883 0.99541 0.93004 0.94012 1.33466 1.01594 0.18617 0.44709 0.36074 1.13274 0.85887 0.98491 0.93040 1.18430 1.03738 1.07440 0.37648 0.28665 0.39300 1.13278 0.85877 0.99705 0.92370 1.30255 0.93079 1.04956 0.38542 0.21780 0.35250 1.15941 0.83074 0.84736 0.72534 0.95567 0.95658 1.10158 0.11812 0.09925 0.37196 1.15908 0.83127 0.82753 0.74148 1.04500 0.98042 1.12646 0.25737 0.19919 0.44916 1.16049 0.82961 0.96214 0.84579 0.93508 0.93725 0.81443 0.02257 0.19579 0.23476 1.15999 0.82995 0.90470 0.79206 0.81879 1.03424 0.99813 0.02803 0.19568 0.33238 1.15975 0.83060 0.91122 0.57572 0.94677 0.95637 0.98018 0.19973 0.09980 0.28845 1.17431 0.81424 0.73965 0.62342 0.93750 0.80279 0.90480 0.14653 0.04833 0.13251 1.17444 0.81416 0.73517 0.77104 0.90208 0.80275 0.88791 0.22778 0.12162 0.14281 1.17444 0.81453 0.79841 0.12872 0.84173 0.88366 0.80340 -0.03523 0.02958 0.15564 0.50250 0.22498 0.50374 0.21226 0.50701 0.18407 0.50927 0.21836 0.47614 0.15528 0.45960 0.14565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N N N N C C C H H H H H H -0.027202 -0.201744 -0.259127 -0.150915 -0.166020 -0.616979 0.062095 -0.093949 0.051420 -0.324071 -0.579746 0.405101 0.272513 0.284000 0.308923 0.272375 0.368580 0.394745 0.00000 4.58353461e-01 -1.47016750e+00 3.70518361e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1650 -3.7368 0.9418 4.0259 -97.4293 -81.6215 -72.8903 7.6585 -0.3689 0.8349 -13.4489 2.3589 11.0901 7.6585 -0.3689 0.8349 -47.4085 -90.6227 3.3424 -47.9151 -35.0998 1.5425 -20.2942 -19.5963 10.2301 3.1900 -2606.2134 -1336.9203 -140.0181 -135.1300 64.5482 -146.1005 57.5522 56.3105 69.7997 -696.1816 -390.7982 -237.2586 29.5849 -0.4420 -61.0353 0 -1076.4343117 7.7E-9 1.355E-4 -9.9989557,1.7537581,8.2451977,5.693872,-0.2742622,0.620757 C01 [X(C3H6Cl1N5O3)] 0.4583535 -1.4701675 0.3705184 @ 0.000039624 0.000052694 -0.000056612 -0.000026962 -0.000007597 0.000050942 0.000035149 0.000080886 0.000068146 -0.000039145 0.000443813 -0.000060359 -0.000150727 0.000235243 -0.000122708 0.000169436 -0.000087441 0.000084226 0.000103163 -0.000085356 -0.000018881 -0.000137604 -0.000349367 0.000136875 0.000011022 -0.000417433 -0.000085591 0.000077283 0.000159137 0.000274014 -0.000050172 -0.000107588 -0.000133172 0.000233763 0.000153313 -0.000001912 0.000012487 -0.000082572 -0.000074536 -0.000017898 -0.000026706 -0.000084466 -0.000042820 0.000003000 0.000046583 0.000001311 -0.000006935 0.000032933 -0.000104429 0.000039896 -0.000051392 -0.000113482 0.000003013 -0.000004091 189.51679999999993 AuxInfo=1/0/N:11,10,12,1,6,8,7,5,9,2,3,4/E:(11,12)/CRV:3.3,6.2,7.2,10.1,11.1,12.1/rA:18ClO1O1O1NNN2N2NCCC3HHHHHH/rB:;;;;;s2s5;;s3s4s8;s5;s1s10;s5s6s8;s10;s10;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000036633 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C3H6ClN5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.51679999999993 0 1 AuxInfo=1/0/N:11,10,12,1,6,8,7,5,9,2,3,4/E:(11,12)/CRV:3.3,6.2,7.2,10.1,11.1,12.1/rA:18ClO1O1O1NNN2N2NCCC3HHHHHH/rB:;;;;;s2s5;;s3s4s8;s5;s1s10;s5s6s8;s10;s10;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20515.inp" -scrdir="/scratch/" chk=000036633-Freq.chk nprocshared=8 mem=31GB #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 000036633 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 14 14 14 14 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 2 2 0 0 0 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 (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| 0.000439 0.000137 0.034523 0.013733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.908834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.7347798648 140 324 140 50 50 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.51679999999993 AuxInfo=1/0/N:11,10,12,1,6,8,7,5,9,2,3,4/E:(11,12)/CRV:3.3,6.2,7.2,10.1,11.1,12.1/rA:18ClO1O1O1NNN2N2NCCC3HHHHHH/rB:;;;;;s2s5;;s3s4s8;s5;s1s10;s5s6s8;s10;s10;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.810452 0.000000 7.048687 6.232286 0.000000 6.046261 6.859389 2.280799 0.000000 4.135413 2.265901 4.173686 4.594612 0.000000 6.281042 3.901477 2.612539 4.172530 2.373112 0.000000 5.032967 1.266586 5.019519 5.856696 1.424846 2.635440 0.000000 4.695200 4.573733 2.402726 2.286503 2.309499 2.456442 3.589963 0.000000 5.922927 5.875233 1.316384 1.272767 3.644592 2.907261 4.781532 1.436452 0.000000 2.770136 2.753748 5.051149 4.799133 1.483138 3.757830 2.551813 2.749755 4.181881 0.000000 1.879837 3.560364 5.499897 4.959015 2.499274 4.510790 3.460287 3.227982 4.534865 1.538689 0.000000 5.008228 3.526682 2.757012 3.510093 1.423518 1.353893 2.393227 1.354535 2.390010 2.554507 3.309888 0.000000 2.916927 2.306549 6.010401 5.854694 2.083732 4.428784 2.600246 3.783637 5.211866 1.103745 2.179840 3.391026 0.000000 2.974827 3.677258 4.823159 4.248890 2.108262 4.004307 3.346650 2.492959 3.816461 1.100000 2.175082 2.718698 1.808584 0.000000 2.427886 4.367440 4.883598 4.131211 2.845242 4.385964 3.993241 2.744542 3.850783 2.196315 1.098080 3.173649 3.101531 2.490505 0.000000 2.426075 3.262346 6.009784 5.749102 2.787570 4.713495 3.339452 3.923351 5.202021 2.208593 1.099513 3.716725 2.549395 3.107632 1.820829 0.000000 6.612182 3.426023 3.585268 5.185057 2.538439 1.021188 2.210113 3.339895 3.924225 4.019149 4.835085 2.058082 4.475100 4.448156 4.901587 4.858120 0.000000 6.981944 4.930217 1.856751 3.827259 3.291135 1.029028 3.664074 2.677766 2.576567 4.573121 5.230698 2.025937 5.336093 4.669073 4.924226 5.497428 1.816450 0.000000 C3H6ClN5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.51679999999993 AuxInfo=1/0/N:11,10,12,1,6,8,7,5,9,2,3,4/E:(11,12)/CRV:3.3,6.2,7.2,10.1,11.1,12.1/rA:18ClO1O1O1NNN2N2NCCC3HHHHHH/rB:;;;;;s2s5;;s3s4s8;s5;s1s10;s5s6s8;s10;s10;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.9476289 0.4810945 0.3267764 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= 3916 NPrTT= 19970 LenC2= 3542 LenP2D= 12159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 4.17D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1076.02273614905 -1076.07161562419 -0.048879475139 -1075.69173818801 0.379877436178 -1075.49476328179 0.196974906225 -1076.37828596006 -0.883522678268 -1076.16641460838 0.211871351675 -1076.37756979608 -0.211155187699 -1076.43254223135 -0.054972435272 -1076.43345144460 -0.000909213249 -1076.43428409718 -0.000832652573 -1076.43429836764 -0.000014270468 -1076.43430175642 -0.000003388780 -1076.43430710744 -0.000005351016 -1076.43430678771 0.000000319731 -1076.43430716788 -0.000000380174 -1076.43430716519 0.000000002696 -1076.43430730983 -0.000000144641 -1076.43430731649 -0.000000006658 -1076.43430731674 -0.000000000254 -1076.43430731677 -0.000000000034 -1076.43430731682 -0.000000000044 -1076.43430731681 0.000000000007 -1076.43430732 22 1.072721172051e+03 -4.122600768651e+03 1.180710509418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194499. IVT= 79574 IEndB= 79574 NGot= 4160749568 MDV= 4111956610 LenX= 4111956610 LenY= 4111936569 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120480. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.89D-15 1.75D-09 XBig12= 4.64D+02 9.55D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.89D-15 1.75D-09 XBig12= 4.41D+02 5.65D+00. 54 vectors produced by pass 2 Test12= 7.89D-15 1.75D-09 XBig12= 1.61D+00 1.54D-01. 54 vectors produced by pass 3 Test12= 7.89D-15 1.75D-09 XBig12= 2.04D-03 6.54D-03. 48 vectors produced by pass 4 Test12= 7.89D-15 1.75D-09 XBig12= 5.37D-07 7.34D-05. 10 vectors produced by pass 5 Test12= 7.89D-15 1.75D-09 XBig12= 3.34D-11 7.42D-07. 2 vectors produced by pass 6 Test12= 7.89D-15 1.75D-09 XBig12= 1.57D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.243 -14.423 129.128 6.975 7.452 47.418 254.055 -49.733 351.634 20.737 33.227 75.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409.500S Thu May 4 22:55:47 2017 -100.70551 -18.84806 -18.81677 -18.81525 -14.24508 -14.17366 -14.13002 -14.07564 -14.07192 -10.08534 -9.98249 -9.97941 -9.18409 -7.01014 -6.99619 -6.99577 -1.13554 -1.11162 -0.98683 -0.96810 -0.89922 -0.87485 -0.79632 -0.73468 -0.71353 -0.62743 -0.61546 -0.57101 -0.54702 -0.51629 -0.50713 -0.49641 -0.48491 -0.47333 -0.45818 -0.45031 -0.41240 -0.39956 -0.39601 -0.37459 -0.36628 -0.31729 -0.29688 -0.28431 -0.27761 -0.27403 -0.27037 -0.26683 -0.25105 -0.24655 -0.16906 -0.13174 -0.05218 -0.03755 -0.00550 0.03799 0.05547 0.06873 0.07283 0.09320 0.11212 0.11918 0.13194 0.15123 0.16431 0.18131 0.18756 0.19827 0.20724 0.21576 0.23530 0.25826 0.27948 0.29306 0.32423 0.33149 0.34952 0.35642 0.37326 0.40416 0.40687 0.41699 0.44901 0.45487 0.47204 0.48224 0.48856 0.53058 0.53718 0.57920 0.58378 0.59253 0.59738 0.62179 0.64287 0.66808 0.67662 0.69148 0.70836 0.72054 0.73095 0.73975 0.78658 0.79750 0.83408 0.85139 0.89289 0.90046 0.94307 1.00796 1.03853 1.04996 1.06099 1.07035 1.08088 1.15556 1.21098 1.25417 1.34282 1.39191 1.45644 1.60465 1.62966 1.72365 5.88980 5.89096 5.90547 8.64305 22.29492 22.45008 22.56966 31.17646 31.26446 31.39038 31.43686 31.47857 41.43685 41.44868 41.53455 217.51715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N N N N C C C H H H H H H -0.027201 -0.201756 -0.259111 -0.150911 -0.166074 -0.616988 0.062124 -0.093922 0.051420 -0.323985 -0.579739 0.405051 0.272501 0.283967 0.308904 0.272370 0.368597 0.394754 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O O O N N N N N C C C -0.027201 -0.201756 -0.259111 -0.150911 -0.166074 0.146363 0.062124 -0.093922 0.051420 0.232483 0.001534 0.405051 0.00000 -1.33921629e-02 1.56835435e+00 2.20376287e-01 1.28243138e+02 -1.44228183e+01 1.29127678e+02 6.97511448e+00 7.45194117e+00 4.74184506e+01 -9.1499 -5.6117 -3.0127 0.0020 0.0021 0.0023 39.7888 45.5620 71.1324 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 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 39.7710 45.5520 71.1186 74.9177 97.9694 154.6916 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