Gaussian 09 GINC-KIMIK2024 CBGUSER 000032334 EM64L-G09RevD.01 30-Apr-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 226.18759999999986 0 1 AuxInfo=1/0/N:16,13,6,12,11,7,14,8,9,10,15,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.1/rA:27SOOO1NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s1s8;s1s7;s8;s10;s2s12;s3s4s9;s13s14;s6;s6;s9;s11;s12;s13;s5;s5;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27153.inp" -scrdir="/scratch/" chk=000032334.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032334 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 16 10 11 14 26 15 27 15 9 23 24 7 9 17 18 8 11 10 12 15 19 13 20 14 21 16 22 16 25 1.7243 1.7046 1.362 0.9726 1.3583 0.9808 1.223 1.4643 1.0196 1.0194 1.4843 1.5457 1.0993 1.0981 1.4354 1.3747 1.3985 1.4158 1.5157 1.0965 1.4087 1.0813 1.3973 1.0875 1.3961 1.0864 1.3876 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 14 15 9 9 23 7 7 7 9 9 17 6 6 8 7 7 10 5 5 5 6 6 15 1 1 8 1 1 7 8 8 14 10 10 16 2 2 12 3 3 4 13 13 14 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 26 27 23 24 24 9 17 18 17 18 18 8 11 11 10 12 12 6 15 19 15 19 19 8 13 13 7 20 20 14 21 21 16 22 22 12 16 16 4 9 9 14 25 25 92.486 108.9516 111.8866 109.5932 109.5482 106.0607 113.6018 109.4845 108.7028 109.784 109.789 105.1283 124.0386 123.0513 112.9101 111.2058 130.5846 118.2096 110.5077 106.7433 107.692 110.9658 111.3366 109.4356 111.3668 127.1175 121.5157 112.0313 120.0927 127.876 120.4114 120.2896 119.2985 118.9046 120.9652 120.1303 119.7306 119.9427 120.3267 123.4496 110.5742 125.9633 120.6319 118.8163 120.5518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 11 11 10 10 26 26 27 27 23 23 23 24 24 24 9 9 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 5 5 6 6 19 19 1 1 8 8 8 8 21 21 10 10 22 22 2 2 12 12 1 1 1 1 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 10 10 11 11 14 14 15 15 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 8 13 7 20 12 16 4 9 6 15 19 6 15 19 8 11 8 11 8 11 5 15 19 5 15 19 5 15 19 10 12 10 12 1 20 1 20 1 13 1 13 14 21 14 21 3 4 3 4 3 4 16 22 16 22 2 16 2 16 14 25 14 25 13 25 13 25 -0.0103 179.9851 -0.0045 -179.9542 179.9957 0.0273 -0.607 -179.3707 175.3935 -63.8455 53.5863 59.4166 -179.8223 -62.3905 89.9381 -90.0006 -146.9414 33.1199 -32.6078 147.4534 -159.8931 81.8967 -40.26 77.1507 -41.0595 -163.2162 -37.9483 -156.1585 81.6848 -179.9699 0.0338 -0.0257 179.978 179.9629 -0.0923 0.018 179.9629 0.0218 -179.9738 -179.9814 0.023 179.9968 -0.2453 0.0007 179.7586 145.4066 -33.3189 -94.1255 87.149 29.1314 -149.5941 179.9991 -0.0092 -0.0059 179.9858 179.99 -0.0417 0.2297 -179.802 -0.0357 179.9993 179.9726 0.0076 -179.9722 -0.0078 0.0596 -179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6759 LenP2D= 22453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.37D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00268 0.00512 0.00737 0.01561 0.01708 0.01844 0.01864 0.01934 0.01999 0.02034 0.02057 0.02175 0.02177 0.02194 0.02203 0.02210 0.02224 0.03332 0.03781 0.04107 0.05247 0.05424 0.05503 0.06325 0.09472 0.13199 0.14625 0.15998 0.16000 0.16002 0.16020 0.16061 0.16131 0.16404 0.16956 0.17813 0.21546 0.22565 0.22821 0.23736 0.24374 0.24672 0.24807 0.25035 0.25208 0.26307 0.26979 0.28334 0.31765 0.33070 0.33840 0.34106 0.34148 0.34291 0.35114 0.35139 0.35262 0.35905 0.37113 0.39823 0.40576 0.40869 0.43838 0.43877 0.44432 0.45287 0.45919 0.47932 0.48663 0.51403 0.52311 0.52788 0.53572 0.96215 RFO step: Lambda=-8.82392844D-08. 1 2 3 0.00150777 0.00000241 0.00000000 0.00000222 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.43195 3.41256 2.66270 1.86868 2.64809 1.88288 2.35974 2.76641 1.92801 1.92874 2.85603 2.96829 2.08504 2.09573 2.76144 2.60728 2.70545 2.68053 2.89324 2.10210 2.65924 2.05953 2.65720 2.06734 2.66438 2.06817 2.69096 2.07385 1.55673 1.93506 1.90776 2.04482 2.01512 2.00032 2.00038 1.94553 1.91711 1.86165 1.86247 1.87032 2.16478 2.15838 1.95995 1.97111 2.23589 2.07616 1.89122 1.91701 2.00615 1.89078 1.89602 1.85971 1.94355 2.21375 2.12587 1.99343 2.06288 2.22688 2.08074 2.12463 2.07780 2.07145 2.11691 2.09482 2.03643 2.12956 2.11720 2.13379 1.92649 2.22260 2.09494 2.09023 2.09802 0.00068 3.13550 0.00245 -3.13940 -3.13871 0.00276 -0.06614 3.05068 -2.81812 -0.75571 1.34080 1.02693 3.08934 -1.09734 1.30833 -1.81894 -2.85822 0.29770 -0.78789 2.36802 -3.10513 1.09903 -0.91458 1.01602 -1.06300 -3.07662 -0.97883 -3.05785 1.21172 -3.12332 0.02645 0.00539 -3.12803 3.12388 -0.01742 -0.00488 3.13701 -0.00349 -3.13870 3.13075 -0.00446 3.13532 -0.00091 0.00233 -3.13390 2.42513 -0.74281 -1.79537 1.31987 0.24180 -2.92614 -3.13220 0.00849 0.00196 -3.14053 -3.13956 0.00215 -0.00318 3.13853 0.00257 -3.14148 -3.13813 0.00100 3.13702 -0.00209 -0.00469 3.13937 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00013 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 0.00000 -0.00007 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00021 0.00008 -0.00001 0.00014 -0.00001 -0.00005 0.00018 0.00002 0.00002 -0.00001 -0.00008 -0.00002 -0.00007 0.00004 -0.00009 -0.00012 -0.00002 -0.00024 -0.00001 -0.00005 -0.00001 0.00002 -0.00001 0.00005 -0.00002 -0.00011 -0.00002 -0.00005 -0.00007 -0.00015 -0.00018 -0.00015 -0.00028 -0.00009 0.00008 0.00001 -0.00011 0.00002 0.00011 -0.00018 0.00013 0.00004 0.00007 -0.00001 -0.00005 0.00009 -0.00007 -0.00020 0.00020 -0.00010 0.00010 -0.00004 -0.00006 0.00011 -0.00002 -0.00018 0.00019 -0.00002 0.00008 -0.00006 -0.00005 0.00005 0.00001 -0.00004 -0.00002 0.00006 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00005 0.00006 0.00012 -0.00004 0.00003 -0.00001 -0.00003 0.00001 -0.00021 0.00101 0.00125 0.00120 0.00194 0.00219 0.00213 0.00159 0.00196 0.00143 0.00180 0.00162 0.00199 -0.00035 -0.00043 -0.00060 -0.00031 -0.00038 -0.00056 -0.00039 -0.00046 -0.00064 0.00037 0.00009 0.00004 -0.00024 -0.00033 -0.00040 0.00001 -0.00007 -0.00007 -0.00013 0.00019 0.00013 0.00020 0.00013 -0.00010 -0.00017 -0.00067 -0.00091 -0.00050 -0.00073 -0.00046 -0.00069 -0.00011 -0.00017 -0.00004 -0.00010 -0.00004 -0.00002 0.00003 0.00005 -0.00008 -0.00005 -0.00002 0.00001 0.00013 0.00011 0.00011 0.00008 -0.00006 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00005 0.00009 0.00003 0.00002 0.00000 0.00006 0.00000 -0.00004 -0.00003 0.00003 -0.00002 0.00002 -0.00009 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00012 -0.00013 -0.00016 -0.00013 -0.00010 0.00003 0.00005 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00014 -0.00010 0.00014 0.00013 0.00000 -0.00004 0.00004 -0.00004 -0.00003 0.00007 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00008 0.00003 -0.00007 0.00005 -0.00020 0.00000 0.00002 0.00015 0.00001 0.00001 -0.00020 0.00007 0.00186 0.00172 0.00177 0.00248 0.00235 0.00239 -0.00014 0.00007 -0.00022 -0.00001 -0.00014 0.00007 -0.00060 -0.00050 -0.00068 -0.00056 -0.00046 -0.00064 -0.00058 -0.00049 -0.00066 -0.00013 0.00010 -0.00032 -0.00008 -0.00002 -0.00016 0.00016 0.00002 0.00033 0.00015 0.00012 -0.00007 -0.00016 -0.00015 0.00009 0.00010 -0.00100 -0.00072 -0.00108 -0.00079 -0.00089 -0.00061 -0.00023 -0.00009 -0.00001 0.00013 -0.00002 -0.00003 -0.00003 -0.00004 0.00007 0.00005 -0.00007 -0.00009 -0.00006 -0.00003 -0.00005 -0.00003 0.00024 0.00019 0.00004 -0.00002 0.00013 -0.00001 -0.00010 0.00027 0.00004 0.00004 -0.00001 -0.00002 -0.00001 -0.00011 0.00001 -0.00006 -0.00014 0.00000 -0.00032 -0.00004 -0.00004 -0.00001 0.00003 0.00000 0.00007 -0.00003 -0.00013 -0.00002 -0.00003 -0.00006 -0.00003 -0.00032 -0.00031 -0.00041 -0.00019 0.00011 0.00006 -0.00014 0.00004 0.00013 -0.00017 0.00011 0.00005 0.00008 0.00000 -0.00007 0.00009 -0.00011 -0.00034 0.00010 0.00005 0.00023 -0.00005 -0.00010 0.00015 -0.00005 -0.00021 0.00026 -0.00002 0.00009 -0.00007 -0.00010 0.00007 0.00003 -0.00004 -0.00001 0.00006 -0.00001 0.00005 -0.00005 -0.00001 -0.00008 0.00010 -0.00014 0.00012 -0.00002 0.00017 0.00000 -0.00001 -0.00018 -0.00014 0.00286 0.00297 0.00296 0.00442 0.00453 0.00452 0.00145 0.00203 0.00122 0.00179 0.00148 0.00206 -0.00096 -0.00093 -0.00128 -0.00087 -0.00084 -0.00119 -0.00097 -0.00095 -0.00130 0.00024 0.00019 -0.00028 -0.00033 -0.00035 -0.00056 0.00017 -0.00004 0.00026 0.00002 0.00031 0.00006 0.00004 -0.00002 -0.00001 -0.00007 -0.00168 -0.00163 -0.00157 -0.00152 -0.00135 -0.00130 -0.00034 -0.00026 -0.00005 0.00003 -0.00006 -0.00005 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00009 0.00007 0.00007 0.00006 0.00006 3.43219 3.41275 2.66274 1.86865 2.64822 1.88287 2.35965 2.76668 1.92805 1.92878 2.85602 2.96827 2.08503 2.09562 2.76145 2.60722 2.70531 2.68052 2.89292 2.10206 2.65920 2.05952 2.65723 2.06734 2.66445 2.06814 2.69083 2.07383 1.55670 1.93500 1.90773 2.04450 2.01480 1.99991 2.00019 1.94564 1.91717 1.86151 1.86252 1.87045 2.16461 2.15850 1.96000 1.97119 2.23588 2.07608 1.89131 1.91690 2.00582 1.89088 1.89607 1.85994 1.94350 2.21364 2.12602 1.99337 2.06267 2.22714 2.08071 2.12472 2.07774 2.07135 2.11698 2.09485 2.03638 2.12954 2.11726 2.13378 1.92655 2.22255 2.09493 2.09014 2.09811 0.00054 3.13562 0.00244 -3.13923 -3.13871 0.00275 -0.06632 3.05054 -2.81525 -0.75274 1.34376 1.03136 3.09387 -1.09281 1.30978 -1.81691 -2.85701 0.29949 -0.78641 2.37008 -3.10609 1.09810 -0.91586 1.01515 -1.06385 -3.07781 -0.97980 -3.05880 1.21042 -3.12308 0.02664 0.00511 -3.12836 3.12353 -0.01798 -0.00471 3.13696 -0.00323 -3.13868 3.13106 -0.00439 3.13536 -0.00093 0.00232 -3.13397 2.42346 -0.74444 -1.79694 1.31835 0.24046 -2.92744 -3.13254 0.00823 0.00191 -3.14050 -3.13963 0.00210 -0.00319 3.13854 0.00257 -3.14149 -3.13822 0.00091 3.13710 -0.00202 -0.00464 3.13943 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000019 0.007484 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.143358e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 16 10 11 14 26 15 27 15 9 23 24 7 9 17 18 8 11 10 12 15 19 13 20 14 21 16 22 16 25 1.8161 1.8058 1.409 0.9889 1.4013 0.9964 1.2487 1.4639 1.0203 1.0206 1.5113 1.5707 1.1034 1.109 1.4613 1.3797 1.4317 1.4185 1.531 1.1124 1.4072 1.0899 1.4061 1.094 1.4099 1.0944 1.424 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 14 15 9 9 23 7 7 7 9 9 17 6 6 8 7 7 10 5 5 5 6 6 15 1 1 8 1 1 7 8 8 14 10 10 16 2 2 12 3 3 4 13 13 14 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 26 27 23 24 24 9 17 18 17 18 18 8 11 11 10 12 12 6 15 19 15 19 19 8 13 13 7 20 20 14 21 21 16 22 22 12 16 16 4 9 9 14 25 25 89.1941 110.8706 109.3068 117.1593 115.4576 114.6097 114.6135 111.4708 109.8423 106.6644 106.7119 107.1616 124.0328 123.6661 112.2968 112.9365 128.1069 118.9551 108.3591 109.8367 114.944 108.3337 108.634 106.5535 111.3571 126.8384 121.8034 114.2148 118.1943 127.5908 119.2175 121.7324 119.0494 118.6855 121.29 120.0245 116.6787 122.0146 121.3067 122.2572 110.3798 127.3454 120.0311 119.7611 120.2077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 11 11 10 10 26 26 27 27 23 23 23 24 24 24 9 9 17 17 18 18 7 7 7 17 17 17 18 18 18 6 6 11 11 6 6 8 8 7 7 12 12 7 7 10 10 5 5 6 6 19 19 1 1 8 8 8 8 21 21 10 10 22 22 2 2 12 1 1 1 1 2 2 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 10 10 11 11 14 14 15 15 9 9 9 9 9 9 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 8 13 7 20 12 16 4 9 6 15 19 6 15 19 8 11 8 11 8 11 5 15 19 5 15 19 5 15 19 10 12 10 12 1 20 1 20 1 13 1 13 14 21 14 21 3 4 3 4 3 4 16 22 16 22 2 16 2 16 14 25 14 25 13 25 13 0.0391 179.6508 0.1406 -179.8745 -179.835 0.1581 -3.7897 174.791 -161.4661 -43.299 76.8221 58.8389 177.006 -62.8729 74.9616 -104.2177 -163.764 17.0567 -45.1429 135.6778 -177.9108 62.97 -52.4016 58.2136 -60.9056 -176.2772 -56.083 -175.2022 69.4262 -178.953 1.5153 0.3087 -179.223 178.9853 -0.9979 -0.2796 179.7372 -0.1999 -179.8342 179.379 -0.2553 179.6408 -0.0521 0.1337 -179.5593 138.95 -42.5599 -102.8672 75.6229 13.8543 -167.6555 -179.462 0.4865 0.1125 -179.9391 -179.8837 0.1231 -0.1825 179.8243 0.1475 -179.9936 -179.8016 0.0573 179.7383 -0.12 -0.2689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,13,6,12,11,7,14,8,9,10,15,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.1/rA:27SOOO1NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s1s8;s1s7;s8;s10;s2s12;s3s4s9;s13s14;s6;s6;s9;s11;s12;s13;s5;s5;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.860327 0.000000 4.493436 7.349294 0.000000 5.919300 8.367619 2.274124 0.000000 6.205442 6.445852 3.514323 2.771131 0.000000 3.993544 5.474220 3.232132 3.269231 2.473728 0.000000 2.559912 4.971869 3.364399 4.180803 3.777907 1.484251 0.000000 2.585736 3.682216 4.349445 5.448759 4.562199 2.578425 1.435358 0.000000 4.813583 5.954043 2.364096 2.443339 1.464335 1.545691 2.535597 3.444608 0.000000 1.724308 4.146292 4.912799 6.322811 5.833299 3.755496 2.338395 1.398460 4.583392 0.000000 1.704552 6.023479 3.317126 4.334947 4.741316 2.513623 1.374672 2.342267 3.387115 2.476633 0.000000 3.925570 2.386429 5.218954 6.174620 4.642545 3.190998 2.590151 1.415798 3.864255 2.414953 3.720702 0.000000 2.808771 3.659651 6.122201 7.644713 6.925954 5.004938 3.672964 2.449414 5.759342 1.408683 3.873132 2.804459 0.000000 4.499717 1.361996 6.357749 7.508670 5.942010 4.580202 3.822605 2.441259 5.189503 2.784298 4.753318 1.397292 2.418396 0.000000 5.009536 7.295543 1.358252 1.222952 2.391705 2.522475 3.241119 4.396337 1.515655 5.262386 3.517197 5.117981 6.537966 6.408151 0.000000 4.062639 2.380527 6.742686 8.148625 6.953900 5.320901 4.236443 2.814693 5.994448 2.415542 4.810618 2.415713 1.396144 1.387555 7.016182 0.000000 4.311465 6.439434 3.503018 2.997043 2.868594 1.099311 2.121312 3.405977 2.178970 4.417839 2.676728 4.150936 5.738863 5.520916 2.630090 6.182512 0.000000 4.621236 4.941102 4.232078 4.093069 2.573094 1.098070 2.110448 2.716770 2.178111 4.042472 3.334319 2.873650 5.120062 4.240862 3.434561 5.181748 1.744797 0.000000 4.728951 5.354894 2.438947 3.250814 2.079063 2.196543 2.686806 3.192508 1.096501 4.269864 3.598872 3.445627 5.288815 4.633207 2.146047 5.423613 3.082767 2.677913 0.000000 2.433724 7.067170 3.152640 3.887000 4.896594 2.874693 2.210012 3.388136 3.603429 3.529261 1.081304 4.728818 4.906923 5.817878 3.316069 5.887872 2.660019 3.821629 4.025768 0.000000 4.762125 2.615439 5.259805 5.890748 3.957234 2.962418 2.902042 2.177224 3.494954 3.406973 4.216310 1.087507 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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2.625185 1.461292 0.000000 5.047883 5.638364 2.408736 2.494573 1.463920 1.570749 2.594009 3.392489 0.000000 1.816110 4.206515 4.532037 5.801222 5.988079 3.849398 2.411562 1.431661 4.627185 0.000000 1.805849 6.060230 3.688648 3.948162 4.794376 2.549441 1.379711 2.359842 3.570799 2.543047 0.000000 4.040639 2.396195 4.436128 5.717068 4.725549 3.185597 2.589560 1.418473 3.643856 2.455200 3.728958 0.000000 2.888428 3.756188 5.529911 7.063275 7.083694 5.087298 3.739364 2.480594 5.741226 1.407208 3.941587 2.860346 0.000000 4.603075 1.409040 5.436180 6.981720 6.039427 4.585550 3.832798 2.436486 4.965112 2.798060 4.773797 1.406132 2.454644 0.000000 4.918793 6.659833 1.401308 1.248722 2.451177 2.514803 3.062213 4.010391 1.531036 4.921943 3.508167 4.597397 6.099623 5.826009 0.000000 4.159913 2.478014 5.920574 7.577909 7.100969 5.380566 4.289319 2.838542 5.876288 2.423394 4.868764 2.466954 1.409929 1.423995 6.483384 0.000000 4.475261 6.516735 3.796818 2.940439 2.648545 1.103355 2.173082 3.518238 2.163014 4.572710 2.702062 4.234136 5.897363 5.622241 2.710430 6.333348 0.000000 4.773574 5.038203 4.247413 4.165348 2.633957 1.109011 2.156829 2.844819 2.167718 4.185421 3.340241 2.998667 5.271194 4.367405 3.455384 5.339744 1.780283 0.000000 5.088923 4.764495 2.366298 3.313457 2.180365 2.195731 2.786221 3.082868 1.112384 4.323296 3.912728 3.013606 5.236971 4.200587 2.133525 5.180210 3.079151 2.548097 0.000000 2.511694 7.104993 3.958612 3.637472 4.924937 2.909257 2.219446 3.415195 3.875850 3.602340 1.089856 4.741507 4.984418 5.844804 3.558154 5.955036 2.635789 3.791596 4.457393 0.000000 4.889690 2.587736 4.481479 5.550479 4.029430 2.943762 2.903966 2.200277 3.206939 3.462059 4.226027 1.093989 3.953904 2.160531 4.427678 3.448157 4.011191 2.507130 2.555642 5.121877 0.000000 3.108016 4.647852 6.255455 7.802545 8.075229 6.022602 4.597174 3.476268 6.698104 2.185808 4.532270 3.954755 1.094428 3.447341 6.909566 2.174828 6.753737 6.271874 6.229087 5.490528 5.048221 0.000000 7.123663 7.141752 3.667494 2.962549 1.020257 3.389739 4.675403 5.484778 2.132492 6.752554 5.551430 5.503555 7.818950 6.756777 2.644561 7.816323 3.513857 3.645527 2.679168 5.617622 4.803204 8.793110 0.000000 6.804773 6.222612 4.402764 3.922278 1.020643 2.719812 4.139595 4.826019 2.114064 6.219852 5.240780 4.654059 7.235787 5.928788 3.382470 7.107083 2.990065 2.452340 2.577633 5.461056 3.798574 8.274481 1.717533 0.000000 5.057946 2.734254 6.863747 8.620590 8.106502 6.463317 5.386104 3.935920 6.906962 3.420731 5.922431 3.456654 2.174482 2.191953 7.507765 1.097433 7.425552 6.378438 6.148238 7.002375 4.344863 2.502301 8.793238 8.078660 0.000000 6.485746 0.988862 7.052910 8.724951 7.461941 6.371105 5.787136 4.421121 6.569899 4.670943 6.762731 3.237134 3.932330 1.988976 7.517530 2.532156 7.433051 5.990214 5.671763 7.832999 3.559530 4.653013 8.090106 7.206743 2.364898 0.000000 4.843009 7.156331 0.996377 2.400899 4.328890 4.100386 3.985403 4.585671 3.279838 5.026368 4.023352 5.289053 6.018647 6.226350 1.969694 6.554258 4.386892 5.090800 3.356079 4.117964 5.426315 6.616036 4.329179 5.240193 7.467464 7.856424 0.000000 0.6672222 0.3323029 0.2543098 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6790 LenP2D= 22542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.22D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1102.86291324942 -1102.85023920769 0.012674041726 -1103.14410916567 -0.293869957981 -1102.86766145786 0.276447707813 -1103.21864016639 -0.350978708532 -1103.25683319832 -0.038193031923 -1103.25994216213 -0.003108963815 -1103.26015857905 -0.000216416915 -1103.26018242090 -0.000023841857 -1103.26023761351 -0.000055192610 -1103.26023754109 0.000000072424 -1103.26023789311 -0.000000352021 -1103.26023793797 -0.000000044859 -1103.26023797451 -0.000000036546 -1103.26023797644 -0.000000001924 -1103.26023797672 -0.000000000277 -1103.26023797671 0.000000000005 -1103.26023797674 -0.000000000027 -1103.26023798 18 1.100145536022e+03 -4.950166655726e+03 1.568753900860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34163118e+00 -8.36927622e-02 9.31380123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018317672 -0.069370353 0.011431784 0.001041375 0.031815643 -0.002802596 -0.018905498 -0.013103125 0.022001303 0.036276485 -0.004651694 -0.015433027 0.001408807 0.011772100 -0.006402123 0.004293709 0.001020335 -0.006807086 0.012172051 0.004472543 -0.004687829 -0.002006933 0.017446313 0.000359212 0.001852542 0.010099421 0.000108926 -0.033689232 0.006888789 0.009557672 0.021723714 0.018879125 -0.009202949 0.009510693 0.008266087 -0.002975939 0.003074872 -0.005645221 -0.000532383 0.024412222 -0.006801010 -0.006943901 -0.020887572 0.013634546 -0.001678620 -0.012519383 -0.026226207 0.005884436 0.005838281 0.001362657 -0.000961418 -0.000279996 0.007958074 0.000065806 -0.010895525 -0.012716185 0.006967603 0.003800212 -0.001319096 -0.001425298 0.001453384 0.005108233 -0.001119649 -0.002979620 -0.004691197 0.001239089 0.012648731 0.002689823 0.004363289 -0.006368322 0.006196327 -0.009111464 -0.007427971 0.000949901 0.002105753 -0.014850897 0.004209214 0.004011908 0.009621543 -0.008245044 0.001987499 0.069370353 0.013907852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1103.28653045853 -1103.28655574722 -0.000025288684 -1103.28655571128 0.000000035934 -1103.28655590301 -0.000000191725 -1103.28655593282 -0.000000029807 -1103.28655594163 -0.000000008814 -1103.28655594205 -0.000000000418 -1103.28655594209 -0.000000000040 -1103.28655594215 -0.000000000063 -1103.28655594 9 1.098927354718e+03 -4.934304171766e+03 1.561739496731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113063 -18.812289 -18.796196 -18.768558 -13.982399 -10.036954 -9.973679 -9.955287 -9.938366 -9.931179 -9.925019 -9.923183 -9.921890 -9.918658 -9.915507 -9.910244 -7.714510 -5.736686 -5.732132 -5.725313 -1.018015 -0.973453 -0.937689 -0.821419 -0.813893 -0.759440 -0.721329 -0.689216 -0.662149 -0.652152 -0.609609 -0.569723 -0.550239 -0.536698 -0.519868 -0.479117 -0.462794 -0.448971 -0.437202 -0.431739 -0.426184 -0.406624 -0.396148 -0.392659 -0.389456 -0.369980 -0.367718 -0.351928 -0.346520 -0.337752 -0.332478 -0.324097 -0.320009 -0.309554 -0.298178 -0.278006 -0.271047 -0.249872 -0.232864 -0.205484 -0.192043 -0.182522 -0.065205 -0.055844 -0.031291 -0.005537 0.003800 0.025360 0.037407 0.046402 0.064402 0.092637 0.100314 0.111221 0.119378 0.123531 0.127462 0.144578 0.147849 0.152867 0.156927 0.164133 0.176489 0.184285 0.199979 0.214568 0.222650 0.227834 0.230441 0.243450 0.266801 0.273134 0.279149 0.284263 0.294051 0.312878 0.330968 0.335215 0.341357 0.348831 0.350412 0.352753 0.362722 0.376344 0.381630 0.386584 0.400008 0.406124 0.407923 0.410922 0.419702 0.426565 0.449148 0.458205 0.462090 0.474019 0.495011 0.502563 0.507238 0.516849 0.522339 0.532475 0.548187 0.556664 0.590288 0.601557 0.604411 0.620490 0.631907 0.669075 0.678978 0.691580 0.698119 0.703445 0.710418 0.720019 0.738054 0.762932 0.775652 0.787600 0.814435 0.834706 0.855047 0.867130 0.891965 0.913409 0.922568 0.950297 0.956582 0.967366 0.976170 0.988819 1.017190 1.045678 1.058459 1.068530 1.108018 1.147324 1.152612 1.168751 1.178951 1.247100 1.297816 1.317651 1.351308 1.416167 1.428050 1.623317 1.710688 1.734462 5.096300 5.127438 5.233972 7.464051 22.289453 22.412892 22.487910 22.552405 22.598287 22.601842 22.642642 22.659799 22.701026 22.732817 22.786903 31.477258 41.459076 41.514405 41.540370 191.728636 121.095952 29.115895 29.117036 29.116950 22.049236 15.956957 15.957034 15.959192 15.953003 15.954074 15.952899 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74105 1.22733 0.97809 1.00700 1.08885 0.85123 1.79249 1.79732 1.80567 0.21139 0.21053 0.20978 0.62772 0.69238 0.79129 0.39587 0.50347 0.80831 1.13231 0.85945 0.94812 0.89993 1.07289 1.09778 1.28329 0.27851 0.37136 0.49688 1.13239 0.85933 0.95692 0.88934 1.21116 1.13662 1.09060 0.44339 0.36692 0.32168 1.13255 0.85913 0.97979 0.84482 1.04516 1.12285 1.20407 0.24424 0.36104 0.42055 1.15918 0.83132 0.81910 0.77923 1.01939 0.99879 1.08975 0.27133 0.28974 0.37092 1.17427 0.81410 0.72279 0.70291 0.90844 0.89792 0.86664 0.17112 0.20335 0.13488 1.17435 0.81397 0.75300 0.33968 0.88415 0.90197 0.81519 -0.17606 -0.20933 0.14091 1.17434 0.81376 0.75133 0.46677 0.89384 0.91042 0.80794 -0.06562 -0.39756 0.16551 1.17436 0.81412 0.73447 0.58224 0.87411 0.82408 0.89342 0.06849 0.07231 0.08023 1.17435 0.81382 0.73144 0.74617 0.91617 0.83472 0.84607 0.10162 0.02688 0.25643 1.17442 0.81401 0.74206 0.79158 0.87395 0.89475 0.82661 0.26014 0.08935 0.30597 1.17428 0.81401 0.74366 0.56530 0.89461 0.93339 0.81777 0.16457 0.17238 0.24773 1.17436 0.81410 0.75092 0.52923 0.89772 0.93325 0.78842 0.05028 0.09817 0.19897 1.17446 0.81399 0.77389 0.31790 0.91423 0.78752 0.82516 -0.05221 -0.02894 0.17186 1.17471 0.81386 0.81292 0.24683 0.82019 0.82028 0.77315 0.10976 0.15465 0.11814 1.17432 0.81416 0.74378 0.54710 0.90754 0.89792 0.82655 0.17759 0.05895 0.26556 0.50875 0.22486 0.51099 0.27063 0.51394 0.23076 0.50791 0.21031 0.51183 0.23370 0.51424 0.24320 0.49813 0.21048 0.50077 0.21931 0.51278 0.26510 0.48520 0.16005 0.47326 0.14996 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N C C C C C C C C C C C H H H H H H H H H H H 0.260230 -0.440516 -0.408340 -0.214216 -0.628763 -0.596417 0.562174 0.479271 -0.117839 -0.447670 -0.772833 -0.527687 -0.235411 0.302148 0.155512 -0.413468 0.266389 0.218380 0.255300 0.281775 0.254470 0.242559 0.291387 0.279918 0.222122 0.354750 0.376776 0.00000 -1.06839196e+00 4.55139612e-01 5.61770494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7156 1.1568 1.4279 3.2790 -94.5121 -93.9513 -99.1829 2.7668 -1.8021 -2.3435 1.3700 1.9309 -3.3008 2.7668 -1.8021 -2.3435 -148.2841 72.0106 14.4540 33.0081 46.2046 57.1713 21.4733 15.9208 3.3757 -4.4104 -3312.3101 -1604.2528 -481.0980 -149.0804 -41.0605 -38.0686 -103.6965 64.7693 -109.8500 -707.8662 -608.4894 -338.5837 19.7897 -10.2316 -84.4661 0 -1103.2865559 7.327E-9 3.788E-5 1.018558,1.4355405,-2.4540985,2.057068,-1.3398172,-1.7423217 C01 [X(C11H11N1O3S1)] -1.068392 0.4551396 0.5617705 @ -0.000007260 0.000000872 -0.000004601 -0.000011659 -0.000019494 0.000006612 -0.000002284 -0.000018985 0.000043532 -0.000111690 0.000062495 0.000038849 0.000022855 -0.000010762 -0.000059668 -0.000022544 0.000012662 -0.000025011 -0.000039129 -0.000004724 -0.000007016 0.000016628 -0.000054541 0.000004779 -0.000005783 -0.000118183 0.000094993 0.000015827 0.000094027 -0.000016337 0.000045709 0.000035703 -0.000009804 0.000004363 -0.000003963 -0.000004720 -0.000011807 -0.000066677 -0.000006372 -0.000037823 -0.000031589 0.000013939 0.000098234 -0.000020305 -0.000110442 0.000030581 0.000097151 -0.000010395 0.000014339 0.000003572 0.000019664 0.000003765 -0.000015064 0.000017495 0.000019448 0.000033619 -0.000022722 -0.000019679 -0.000016099 -0.000000932 -0.000006272 0.000002156 0.000006644 0.000003322 0.000010684 -0.000010466 0.000000170 0.000007868 0.000018574 -0.000002354 0.000032303 0.000047435 0.000003829 -0.000016092 -0.000007223 0.000019882 -0.000001974 -0.000006011 -0.000020665 0.000005342 -0.000010796 226.18759999999986 AuxInfo=1/0/N:16,13,6,12,11,7,14,8,9,10,15,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.1/rA:27SOOO1NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s1s8;s1s7;s8;s10;s2s12;s3s4s9;s13s14;s6;s6;s9;s11;s12;s13;s5;s5;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000032334 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.18759999999986 0 1 AuxInfo=1/0/N:16,13,6,12,11,7,14,8,9,10,15,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.1/rA:27SOOO1NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s1s8;s1s7;s8;s10;s2s12;s3s4s9;s13s14;s6;s6;s9;s11;s12;s13;s5;s5;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27842.inp" -scrdir="/scratch/" chk=000032334-Freq.chk nprocshared=4 mem=7GB #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 000032334 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000062 0.053078 0.014248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.705586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1170.3507840449 190 440 190 62 62 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,13,6,12,11,7,14,8,9,10,15,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.1/rA:27SOOO1NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s1s8;s1s7;s8;s10;s2s12;s3s4s9;s13s14;s6;s6;s9;s11;s12;s13;s5;s5;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.007632 0.000000 4.643509 6.302900 0.000000 5.455883 7.860133 2.321816 0.000000 6.395400 6.492688 3.560807 2.936978 0.000000 4.145887 5.449507 3.337172 3.196331 2.461471 0.000000 2.684876 4.984338 3.336780 3.825437 3.836217 1.511343 0.000000 2.691037 3.700601 3.874252 4.988726 4.675152 2.625185 1.461292 0.000000 5.047882 5.638364 2.408736 2.494572 1.463920 1.570749 2.594008 3.392489 0.000000 1.816110 4.206516 4.532037 5.801223 5.988079 3.849398 2.411562 1.431661 4.627185 0.000000 1.805848 6.060230 3.688648 3.948163 4.794376 2.549442 1.379712 2.359842 3.570799 2.543047 0.000000 4.040638 2.396195 4.436127 5.717068 4.725548 3.185596 2.589559 1.418473 3.643856 2.455200 3.728958 0.000000 2.888428 3.756189 5.529910 7.063275 7.083694 5.087298 3.739364 2.480594 5.741226 1.407208 3.941587 2.860347 0.000000 4.603075 1.409040 5.436180 6.981720 6.039428 4.585550 3.832798 2.436486 4.965112 2.798060 4.773797 1.406132 2.454645 0.000000 4.918793 6.659833 1.401308 1.248722 2.451177 2.514804 3.062213 4.010391 1.531036 4.921944 3.508167 4.597397 6.099624 5.826009 0.000000 4.159913 2.478014 5.920573 7.577909 7.100969 5.380565 4.289319 2.838542 5.876288 2.423394 4.868764 2.466954 1.409929 1.423994 6.483385 0.000000 4.475261 6.516735 3.796817 2.940439 2.648545 1.103356 2.173082 3.518238 2.163014 4.572711 2.702062 4.234135 5.897364 5.622241 2.710430 6.333347 0.000000 4.773574 5.038203 4.247413 4.165348 2.633957 1.109011 2.156828 2.844818 2.167718 4.185421 3.340242 2.998667 5.271194 4.367405 3.455384 5.339744 1.780283 0.000000 5.088923 4.764495 2.366298 3.313457 2.180364 2.195731 2.786220 3.082868 1.112384 4.323296 3.912728 3.013606 5.236971 4.200587 2.133526 5.180210 3.079151 2.548097 0.000000 2.511694 7.104993 3.958612 3.637472 4.924937 2.909257 2.219447 3.415196 3.875850 3.602340 1.089857 4.741507 4.984419 5.844804 3.558153 5.955036 2.635789 3.791596 4.457393 0.000000 4.889690 2.587736 4.481478 5.550479 4.029429 2.943761 2.903966 2.200277 3.206939 3.462059 4.226027 1.093988 3.953904 2.160532 4.427678 3.448157 4.011191 2.507129 2.555641 5.121877 0.000000 3.108017 4.647852 6.255455 7.802545 8.075229 6.022602 4.597174 3.476268 6.698104 2.185808 4.532270 3.954755 1.094427 3.447341 6.909566 2.174828 6.753737 6.271874 6.229087 5.490528 5.048221 0.000000 7.123662 7.141752 3.667494 2.962548 1.020257 3.389739 4.675403 5.484778 2.132492 6.752554 5.551430 5.503554 7.818950 6.756777 2.644561 7.816323 3.513857 3.645526 2.679169 5.617621 4.803204 8.793110 0.000000 6.804772 6.222611 4.402764 3.922278 1.020644 2.719812 4.139595 4.826019 2.114064 6.219852 5.240781 4.654058 7.235788 5.928788 3.382471 7.107083 2.990066 2.452340 2.577633 5.461056 3.798573 8.274481 1.717533 0.000000 5.057946 2.734254 6.863746 8.620590 8.106501 6.463317 5.386104 3.935920 6.906961 3.420730 5.922430 3.456654 2.174481 2.191952 7.507765 1.097432 7.425552 6.378438 6.148238 7.002375 4.344862 2.502300 8.793238 8.078659 0.000000 6.485746 0.988862 7.052910 8.724951 7.461942 6.371105 5.787136 4.421121 6.569899 4.670942 6.762731 3.237134 3.932330 1.988976 7.517531 2.532156 7.433051 5.990214 5.671763 7.832999 3.559530 4.653012 8.090106 7.206743 2.364897 0.000000 4.843009 7.156331 0.996378 2.400899 4.328889 4.100387 3.985403 4.585672 3.279838 5.026369 4.023353 5.289053 6.018648 6.226350 1.969694 6.554259 4.386892 5.090800 3.356080 4.117965 5.426315 6.616036 4.329179 5.240194 7.467464 7.856424 0.000000 C11H11NO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.18759999999986 AuxInfo=1/0/N:16,13,6,12,11,7,14,8,9,10,15,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,15.1/rA:27SOOO1NCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s5s6;s1s8;s1s7;s8;s10;s2s12;s3s4s9;s13s14;s6;s6;s9;s11;s12;s13;s5;s5;s16;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6672222 0.3323030 0.2543098 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= 7503 NPrTT= 38043 LenC2= 6790 LenP2D= 22542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.22D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1102.90922548041 -1102.87538004080 0.033845439605 -1103.17301188542 -0.297631844621 -1102.88522871349 0.287783171932 -1103.24261013902 -0.357381425527 -1103.28221594455 -0.039605805527 -1103.28613228115 -0.003916336605 -1103.28639645759 -0.000264176436 -1103.28642852720 -0.000032069615 -1103.28643033677 -0.000001809572 -1103.28654577267 -0.000115435896 -1103.28654569575 0.000000076917 -1103.28654590926 -0.000000213505 -1103.28654603525 -0.000000125991 -1103.28654604674 -0.000000011496 -1103.28654604716 -0.000000000412 -1103.28654604717 -0.000000000010 -1103.28654604719 -0.000000000025 -1103.28654604719 0.000000000004 -1103.28654605 19 1.098927315604e+03 -4.934303864454e+03 1.561739218758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121559. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 4.28D+02 9.45D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 1.30D+02 2.61D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 1.18D+00 9.92D-02. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 1.19D-03 6.27D-03. 67 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 2.91D-07 4.02D-05. 13 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 2.69D-11 6.02D-07. 2 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 5.00D-15 8.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.454 -15.157 171.284 26.223 3.976 92.488 341.144 -48.359 382.783 76.610 7.920 157.757 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.900S 2017-04-30T23:24:19.000+02:00 -88.11306 -18.81229 -18.79620 -18.76857 -13.98240 -10.03695 -9.97369 -9.95529 -9.93838 -9.93118 -9.92502 -9.92319 -9.92188 -9.91867 -9.91551 -9.91025 -7.71451 -5.73669 -5.73213 -5.72531 -1.01802 -0.97346 -0.93769 -0.82142 -0.81390 -0.75944 -0.72133 -0.68922 -0.66215 -0.65215 -0.60961 -0.56973 -0.55024 -0.53670 -0.51987 -0.47912 -0.46280 -0.44897 -0.43721 -0.43174 -0.42619 -0.40663 -0.39615 -0.39266 -0.38946 -0.36999 -0.36772 -0.35193 -0.34652 -0.33775 -0.33248 -0.32410 -0.32001 -0.30955 -0.29818 -0.27801 -0.27105 -0.24987 -0.23287 -0.20548 -0.19204 -0.18252 -0.06521 -0.05584 -0.03130 -0.00554 0.00380 0.02536 0.03741 0.04639 0.06440 0.09263 0.10031 0.11122 0.11937 0.12353 0.12746 0.14458 0.14784 0.15286 0.15693 0.16412 0.17649 0.18427 0.19996 0.21457 0.22262 0.22785 0.23043 0.24345 0.26674 0.27306 0.27912 0.28426 0.29404 0.31283 0.33096 0.33521 0.34134 0.34878 0.35040 0.35276 0.36272 0.37634 0.38162 0.38655 0.40001 0.40608 0.40790 0.41092 0.41970 0.42660 0.44918 0.45820 0.46208 0.47402 0.49503 0.50256 0.50727 0.51686 0.52235 0.53248 0.54819 0.55667 0.59029 0.60156 0.60441 0.62050 0.63192 0.66907 0.67898 0.69158 0.69812 0.70344 0.71043 0.72003 0.73805 0.76299 0.77564 0.78761 0.81445 0.83473 0.85504 0.86714 0.89197 0.91340 0.92256 0.95031 0.95658 0.96736 0.97607 0.98883 1.01718 1.04566 1.05848 1.06853 1.10801 1.14724 1.15261 1.16875 1.17894 1.24709 1.29782 1.31762 1.35132 1.41618 1.42803 1.62336 1.71069 1.73448 5.09631 5.12744 5.23397 7.46406 22.28945 22.41290 22.48791 22.55240 22.59828 22.60184 22.64264 22.65980 22.70101 22.73282 22.78690 31.47725 41.45907 41.51440 41.54037 191.72864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S O O O N C C C C C C C C C C C H H H H H H H H H H H 0.260275 -0.440499 -0.408383 -0.214255 -0.628676 -0.596559 0.562447 0.479122 -0.117974 -0.447607 -0.772891 -0.527792 -0.235417 0.302160 0.155712 -0.413483 0.266399 0.218367 0.255254 0.281779 0.254491 0.242567 0.291391 0.279924 0.222138 0.354746 0.376764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N C C C C C C C C C C C 0.260275 -0.085753 -0.031619 -0.214255 -0.057362 -0.111794 0.562447 0.479122 0.137279 -0.447607 -0.491112 -0.273301 0.007151 0.302160 0.155712 -0.191345 0.00000 1.02714832e+00 -6.23293611e-01 4.69910037e-01 1.83453604e+02 -1.51569063e+01 1.71283979e+02 2.62229511e+01 3.97554806e+00 9.24883634e+01 -92.2540 -7.6043 -5.4218 -0.0016 -0.0015 0.0013 5.0206 27.1204 38.9871 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -92.2405 27.0020 38.9633 58.4214 76.8117 114.3466 146.7981 206.2471 229.8064 272.2358 289.9487 307.4321 325.2243 337.3508 343.1033 375.9959 387.7598 426.8059 453.1762 485.7050 512.8298 528.8676 589.5601 601.5424 619.9886 631.9388 659.7749 715.8753 717.5436 740.7445 772.6663 783.6362 792.4255 803.4770 869.5701 902.7556 923.8450 929.9957 993.3227 1019.0623 1039.1945 1082.1038 1132.7741 1139.7943 1150.0449 1159.8253 1166.6839 1184.5732 1224.1543 1249.8375 1260.5497 1282.0647 1322.7299 1346.6276 1393.7115 1397.6016 1448.0817 1462.3740 1470.1419 1542.4366 1578.8282 1626.1226 1629.7635 1674.3539 2935.2789 2980.0057 3073.4644 3122.2137 3156.9790 3161.4397 3218.0390 3505.3511 3508.2787 3588.5750 3643.3829 1.4885 6.6815 5.5714 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