Gaussian 09 GINC-KIMIK2066 CBGUSER 000051193 EM64L-G09RevD.01 16-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 202.1661999999999 0 1 AuxInfo=1/0/N:14,11,12,13,7,8,10,6,9,5,4,3,2,1/CRV:1.3,4.3,7.3,9.3,11.1,12.1/rA:29SOO1O1NCCCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s2s3s6;s4s5;s10;s2;s1;s13;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8896.inp" -scrdir="/scratch/" chk=000051193.chk nprocshared=4 mem=3GB #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 000051193 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 13 13 14 14 8 13 9 12 9 10 6 10 20 7 9 15 8 16 17 18 19 11 21 22 23 24 25 26 14 27 28 29 1.8167 1.7194 1.3628 1.4315 1.227 1.2282 1.4417 1.3862 1.0163 1.5343 1.5234 1.0968 1.5288 1.0975 1.0981 1.0949 1.0948 1.5052 1.0935 1.0934 1.0938 1.0942 1.0942 1.0932 1.336 1.0853 1.0851 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 8 9 6 6 10 5 5 5 7 7 9 6 6 6 8 8 16 1 1 1 7 7 18 2 2 3 4 4 5 10 10 10 21 21 22 2 2 2 24 24 25 1 1 14 13 13 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 12 10 20 20 7 9 15 9 15 15 8 16 17 16 17 17 7 18 19 18 19 19 3 6 6 5 11 11 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 28 29 29 99.7114 115.806 123.2874 117.9256 118.7792 111.2134 111.0643 107.8375 110.1075 109.394 107.0973 112.1419 109.509 108.8666 109.7475 109.5771 106.8525 110.6426 108.3221 108.2263 110.6805 110.6784 108.1993 125.0009 112.3928 122.6061 125.7765 121.8465 112.3684 109.6928 109.4487 110.293 109.2521 108.6572 109.477 110.2069 110.2567 108.1025 110.7436 108.7286 108.7346 122.3816 118.923 118.6955 120.1247 122.3987 117.4766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 12 12 9 9 9 10 10 10 20 20 20 6 6 20 20 5 5 5 9 9 9 15 15 15 5 5 7 7 15 15 6 6 6 16 16 16 17 17 17 4 4 4 5 5 5 1 1 27 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 7 10 10 10 10 10 10 13 13 13 13 8 8 8 13 13 9 9 12 12 12 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 7 18 19 14 27 3 6 24 25 26 7 9 15 7 9 15 4 11 4 11 8 16 17 8 16 17 8 16 17 2 3 2 3 2 3 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 28 29 28 29 178.1371 -60.3769 56.7153 -179.9994 0.0528 -0.0004 179.8633 61.3799 -61.1767 -179.9163 -90.7877 146.21 29.1518 88.1804 -34.8218 -151.88 -0.0078 178.9359 -178.9676 -0.0239 -62.2978 175.6183 59.1246 61.2521 -60.8318 -177.3255 178.6903 56.6064 -59.8873 -175.6828 4.1847 60.6806 -119.4519 -58.173 121.6944 -179.9348 59.9812 -59.9722 -57.987 -178.0709 61.9756 59.0515 -61.0324 179.0141 -12.696 107.1574 -132.34 168.3128 -71.8338 48.6688 -179.9759 0.0218 -0.028 179.9697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 174 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6306 LenP2D= 20312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.66D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00233 0.00311 0.00337 0.00379 0.00516 0.00761 0.01277 0.01419 0.02083 0.02175 0.02482 0.02910 0.02939 0.03528 0.04018 0.04233 0.04716 0.04795 0.05127 0.05254 0.05410 0.06292 0.06954 0.08089 0.08327 0.10277 0.10779 0.10972 0.12185 0.13328 0.13887 0.15712 0.15925 0.15962 0.16002 0.16044 0.16065 0.16082 0.16422 0.16685 0.18033 0.18261 0.21017 0.21790 0.22179 0.22381 0.23072 0.24750 0.25030 0.25050 0.25605 0.25997 0.26364 0.28891 0.29488 0.29956 0.31597 0.33407 0.33893 0.33961 0.34052 0.34255 0.34311 0.34337 0.34351 0.34414 0.34429 0.34630 0.34930 0.35374 0.35387 0.35923 0.39711 0.40019 0.44999 0.48417 0.51547 0.59780 0.88733 0.92092 RFO step: Lambda=-1.62660822D-08. 1 2 3 0.00124189 0.00000163 0.00000000 0.00000126 0.00000015 0.00000015 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 A46 A47 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 3.58551 3.44222 2.61319 2.80939 2.37317 2.40077 2.77335 2.61808 1.93596 2.95269 2.88989 2.09259 2.90098 2.08801 2.08676 2.08528 2.08616 2.88108 2.08542 2.08571 2.08529 2.08347 2.08325 2.07520 2.56208 2.07394 2.06946 2.06973 1.73035 2.02608 2.11207 2.03673 2.12539 1.97794 1.87669 1.89985 1.94728 1.85657 1.90433 1.97036 1.88417 1.86360 1.92669 1.92957 1.88629 1.89721 1.88224 1.88059 1.93659 1.95213 1.91282 2.16166 1.93922 2.18219 2.12076 2.14169 2.02073 1.90245 1.90442 1.98089 1.86973 1.90229 1.90087 1.92132 1.91951 1.82579 1.90984 1.94321 1.94290 2.16658 1.99439 2.12183 2.09699 2.14106 2.04513 -3.06272 -0.96174 1.10176 -2.97206 0.19877 0.00732 -3.11800 1.03318 -1.07248 3.12259 -1.34543 2.77732 0.71653 1.93741 -0.22303 -2.28382 0.04745 -3.09589 3.04055 -0.10279 -1.08249 3.06606 1.04149 1.03883 -1.09579 -3.12037 3.11379 0.97917 -1.04541 -3.00489 0.15320 1.09930 -2.02580 -0.94700 2.21109 3.09737 1.03035 -1.11151 -1.07521 3.14096 0.99910 1.01106 -1.05596 3.08536 -1.00420 1.03224 -3.12777 2.13916 -2.10759 0.01559 -3.10221 0.03338 0.00810 -3.13950 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00007 0.00003 0.00003 -0.00002 -0.00007 -0.00004 0.00000 0.00012 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00008 0.00000 0.00004 0.00001 0.00003 0.00009 -0.00013 -0.00005 0.00006 0.00001 -0.00004 -0.00008 0.00007 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00002 0.00004 -0.00003 0.00001 0.00003 -0.00005 0.00003 -0.00001 -0.00002 -0.00018 0.00009 0.00006 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00038 0.00039 0.00033 0.00085 0.00102 0.00002 0.00020 0.00027 0.00026 0.00025 0.00054 0.00068 0.00054 -0.00035 -0.00022 -0.00036 -0.00031 0.00002 0.00063 0.00095 0.00013 0.00007 0.00011 0.00008 0.00002 0.00006 0.00005 -0.00001 0.00004 0.00034 0.00051 0.00039 0.00057 0.00049 0.00067 -0.00023 -0.00023 -0.00022 -0.00023 -0.00022 -0.00022 -0.00016 -0.00015 -0.00015 0.00055 0.00054 0.00067 0.00022 0.00021 0.00034 0.00021 0.00017 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00011 0.00000 -0.00001 0.00009 -0.00010 0.00002 -0.00005 0.00002 0.00000 0.00002 -0.00005 0.00006 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00013 -0.00003 -0.00008 0.00004 -0.00005 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00008 0.00004 0.00002 0.00170 0.00190 0.00004 0.00005 0.00034 0.00037 0.00034 0.00017 0.00024 0.00028 -0.00054 -0.00047 -0.00043 -0.00020 -0.00042 0.00055 0.00033 -0.00015 -0.00008 -0.00011 -0.00025 -0.00017 -0.00020 -0.00026 -0.00018 -0.00021 0.00032 0.00032 0.00030 0.00030 0.00029 0.00030 0.00020 0.00026 0.00027 0.00012 0.00017 0.00018 0.00012 0.00017 0.00018 0.00014 0.00024 0.00016 0.00037 0.00047 0.00039 0.00030 0.00031 0.00008 0.00009 0.00005 -0.00006 -0.00008 0.00003 0.00004 0.00003 -0.00011 -0.00007 -0.00001 0.00016 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00018 0.00000 0.00002 0.00010 -0.00006 0.00011 -0.00018 -0.00003 0.00007 0.00003 -0.00010 -0.00002 0.00002 0.00002 0.00004 0.00001 -0.00006 0.00002 0.00000 0.00007 -0.00005 0.00003 0.00003 -0.00007 0.00003 -0.00004 0.00001 -0.00006 0.00007 -0.00002 0.00007 -0.00006 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00046 0.00043 0.00035 0.00255 0.00293 0.00007 0.00025 0.00061 0.00063 0.00059 0.00071 0.00092 0.00081 -0.00089 -0.00069 -0.00079 -0.00050 -0.00041 0.00118 0.00128 -0.00002 -0.00001 0.00001 -0.00017 -0.00015 -0.00014 -0.00020 -0.00019 -0.00017 0.00065 0.00083 0.00069 0.00086 0.00079 0.00097 -0.00003 0.00003 0.00004 -0.00012 -0.00005 -0.00004 -0.00004 0.00002 0.00004 0.00069 0.00078 0.00082 0.00059 0.00068 0.00072 0.00051 0.00048 0.00011 0.00008 3.58556 3.44216 2.61311 2.80943 2.37322 2.40080 2.77325 2.61801 1.93595 2.95286 2.88987 2.09256 2.90095 2.08800 2.08676 2.08530 2.08615 2.88113 2.08545 2.08571 2.08529 2.08347 2.08325 2.07520 2.56208 2.07395 2.06947 2.06973 1.73037 2.02609 2.11225 2.03673 2.12542 1.97804 1.87663 1.89996 1.94710 1.85654 1.90439 1.97039 1.88408 1.86358 1.92672 1.92959 1.88633 1.89722 1.88218 1.88061 1.93659 1.95220 1.91277 2.16169 1.93925 2.18212 2.12079 2.14165 2.02074 1.90239 1.90449 1.98087 1.86980 1.90223 1.90088 1.92128 1.91951 1.82577 1.90985 1.94322 1.94294 2.16656 1.99443 2.12181 2.09699 2.14104 2.04514 -3.06227 -0.96131 1.10211 -2.96951 0.20169 0.00739 -3.11775 1.03379 -1.07185 3.12318 -1.34472 2.77824 0.71734 1.93652 -0.22372 -2.28461 0.04694 -3.09629 3.04173 -0.10151 -1.08252 3.06606 1.04149 1.03867 -1.09594 -3.12051 3.11359 0.97898 -1.04559 -3.00424 0.15403 1.09998 -2.02493 -0.94621 2.21206 3.09734 1.03038 -1.11147 -1.07532 3.14091 0.99906 1.01102 -1.05594 3.08540 -1.00351 1.03302 -3.12694 2.13975 -2.10691 0.01632 -3.10170 0.03386 0.00821 -3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.008140 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.404776e-08 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 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 11 12 12 12 13 13 14 14 8 13 9 12 9 10 6 10 20 7 9 15 8 16 17 18 19 11 21 22 23 24 25 26 14 27 28 29 1.8974 1.8215 1.3828 1.4867 1.2558 1.2704 1.4676 1.3854 1.0245 1.5625 1.5293 1.1074 1.5351 1.1049 1.1043 1.1035 1.1039 1.5246 1.1036 1.1037 1.1035 1.1025 1.1024 1.0982 1.3558 1.0975 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 8 9 6 6 10 5 5 5 7 7 9 6 6 6 8 8 16 1 1 1 7 7 18 2 2 3 4 4 5 10 10 10 21 21 22 2 2 2 24 24 25 1 1 14 13 13 28 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 13 12 10 20 20 7 9 15 9 15 15 8 16 17 16 17 17 7 18 19 18 19 19 3 6 6 5 11 11 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 28 29 29 99.1418 116.0861 121.0125 116.6961 121.7761 113.3275 107.5265 108.8534 111.571 106.3735 109.1099 112.8934 107.9551 106.7765 110.3914 110.5562 108.0767 108.7023 107.8445 107.7501 110.9586 111.8485 109.5964 123.8537 111.1089 125.0302 121.5108 122.7097 115.7794 109.0023 109.1153 113.4965 107.1274 108.9931 108.9121 110.0833 109.9798 104.6099 109.4258 111.3375 111.32 124.1361 114.2703 121.5719 120.1486 122.6734 117.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 12 12 9 9 9 10 10 10 20 20 20 6 6 20 20 5 5 5 9 9 9 15 15 15 5 5 7 7 15 15 6 6 6 16 16 16 17 17 17 4 4 4 5 5 5 1 1 27 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 7 10 10 10 10 10 10 13 13 13 8 8 8 13 13 9 9 12 12 12 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 7 18 19 14 27 3 6 24 25 26 7 9 15 7 9 15 4 11 4 11 8 16 17 8 16 17 8 16 17 2 3 2 3 2 3 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 28 29 28 -175.4811 -55.1034 63.1261 -170.2865 11.3886 0.4196 -178.6483 59.1971 -61.4484 178.911 -77.0876 159.1285 41.0539 111.0053 -12.7786 -130.8533 2.7185 -177.3813 174.2106 -5.8892 -62.0223 175.6725 59.6727 59.5208 -62.7843 -178.7841 178.4073 56.1021 -59.8977 -172.1677 8.7776 62.9851 -116.0695 -54.259 126.6863 177.4662 59.0348 -63.6849 -61.6048 179.9638 57.2441 57.9294 -60.502 176.7783 -57.5364 59.1431 -179.2077 122.5647 -120.7558 0.8934 -177.7436 1.9125 0.4639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 202.1661999999999 AuxInfo=1/0/N:14,11,12,13,7,8,10,6,9,5,4,3,2,1/CRV:1.3,4.3,7.3,9.3,11.1,12.1/rA:29SOO1O1NCCCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s2s3s6;s4s5;s10;s2;s1;s13;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.882465 0.000000 5.305000 2.298080 0.000000 5.872287 5.122908 4.803317 0.000000 4.664880 3.651855 2.722047 2.328299 0.000000 4.158286 2.399975 2.416785 2.903056 1.441702 0.000000 2.756123 2.913883 3.458898 3.582052 2.456285 1.534291 0.000000 1.816740 3.544590 3.562823 4.619352 2.995079 2.541567 1.528834 0.000000 4.673002 1.362824 1.227015 4.257745 2.445003 1.523406 2.506370 3.007047 0.000000 5.483820 4.799148 3.999155 1.228243 1.386222 2.488744 3.322501 4.036055 3.696574 0.000000 6.302053 6.013996 4.741944 2.392694 2.403157 3.782621 4.550715 4.899226 4.771239 1.505155 0.000000 5.822647 1.431533 2.704727 6.434775 4.811108 3.723118 4.241154 4.574580 2.367521 6.020127 7.110103 0.000000 1.719420 5.800592 5.772599 7.051574 5.507157 5.242766 4.094622 2.703849 5.470401 6.427835 6.956584 6.473626 0.000000 2.683634 7.011233 7.075143 8.250139 6.813058 6.544911 5.319050 4.004452 6.772821 7.671015 8.146058 7.612010 1.336021 0.000000 4.917871 2.624293 3.096987 2.571070 2.061610 1.096808 2.162092 3.482701 2.122785 2.600688 4.051776 3.976243 6.173223 7.440575 0.000000 2.923654 2.603269 3.863589 4.318984 3.393790 2.164112 1.097545 2.162365 2.748191 4.243153 5.563734 3.886286 4.385109 5.508262 2.468361 0.000000 2.930755 3.897339 4.372096 3.122007 2.695546 2.156293 1.098134 2.160630 3.452423 3.108157 4.326387 5.273999 4.409675 5.535429 2.479945 1.763329 0.000000 2.397940 4.247129 3.680087 4.383987 2.683147 2.798468 2.172235 1.094946 3.396458 3.610780 4.181090 5.256316 2.866799 4.154868 3.800510 3.075562 2.511477 0.000000 2.396534 3.088208 3.039824 5.305534 3.379321 2.798311 2.172111 1.094818 2.661863 4.623705 5.451032 3.844853 2.831586 4.123013 3.789319 2.519724 3.074542 1.773792 0.000000 4.749453 3.938154 2.453018 3.207461 1.016268 2.117461 2.980834 3.023600 2.609314 2.076265 2.499058 4.896184 5.275422 6.581143 2.937496 3.943996 3.367210 2.488629 3.218659 0.000000 7.173933 6.849882 5.691168 2.532136 3.324693 4.603244 5.370550 5.858686 5.665105 2.137843 1.093464 7.977299 7.908860 9.063389 4.667454 6.336175 5.004186 5.173105 6.471323 3.556618 0.000000 5.851796 6.386839 5.103092 3.020447 2.761646 4.119574 4.565440 4.632882 5.139324 2.134721 1.093426 7.493387 6.353044 7.463181 4.577844 5.641342 4.271720 3.759678 5.265429 2.669180 1.783171 0.000000 6.772977 5.984519 4.376223 3.161810 2.603225 4.006003 4.987453 5.218011 4.671684 2.145680 1.093824 6.912733 7.268713 8.492589 4.349167 5.979405 4.982604 4.487678 5.569973 2.385411 1.776898 1.785947 0.000000 5.557262 2.080505 2.707441 6.912134 5.025810 4.077631 4.425466 4.380942 2.669439 6.342138 7.300356 1.094152 5.931215 7.019771 4.578390 4.168668 5.515159 5.018682 3.464809 4.913068 8.251232 7.556098 7.051376 0.000000 6.728555 2.081124 2.705340 6.548539 4.987463 4.076081 4.908665 5.322339 2.668725 6.117038 7.122893 1.094158 7.351423 8.532997 4.211993 4.682397 5.895930 5.865020 4.626147 5.040271 7.936133 7.627665 6.798697 1.800666 0.000000 6.199954 2.053481 3.775600 7.108081 5.677654 4.452681 4.770265 5.190337 3.274957 6.829633 8.015009 1.093166 6.936109 7.982490 4.558811 4.180545 5.755510 6.002179 4.499324 5.861156 8.846633 8.399777 7.889422 1.777716 1.777787 0.000000 2.437090 5.625112 5.220184 6.992192 5.197792 5.085948 4.206252 2.685764 5.140432 6.208665 6.600908 6.187149 1.085333 2.086953 6.109832 4.636547 4.664146 2.615250 2.562786 4.782217 7.611273 6.005901 6.765403 5.545432 6.972557 6.777414 0.000000 3.682801 7.715089 7.575215 9.046012 7.480393 7.311315 6.196264 4.786260 7.423419 8.370064 8.711797 8.192871 2.101793 1.085089 8.265538 6.437069 6.468700 4.808970 4.768748 7.123434 9.652734 7.979997 8.972255 7.492267 9.076544 8.601969 2.401775 0.000000 2.888434 7.468273 7.788586 8.586037 7.370497 7.005059 5.643404 4.517672 7.345321 8.143344 8.707941 8.133512 2.125126 1.085164 7.803948 5.708014 5.731112 4.784166 4.763490 7.264181 9.566396 8.031179 9.155919 7.625162 9.105990 8.397064 3.072002 1.855146 0.000000 0.5970207 0.3505159 0.2530257 -10.04698 -10.00252 -9.96528 -9.96282 -9.93308 -9.92264 -9.91494 -9.89621 -9.88841 -7.69439 -5.71726 -5.71177 -5.70353 -1.05241 -0.97193 -0.96736 -0.86537 -0.77974 -0.74353 -0.70106 -0.68581 -0.65624 -0.61809 -0.56905 -0.54521 -0.53027 -0.50710 -0.49287 -0.46503 -0.44440 -0.43967 -0.42921 -0.42712 -0.41815 -0.41369 -0.39917 -0.39153 -0.37488 -0.36438 -0.35655 -0.34715 -0.33923 -0.33410 -0.33025 -0.31712 -0.31456 -0.28693 -0.28435 -0.28144 -0.25018 -0.22665 -0.20696 -0.18314 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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 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 -88.08953 -18.83066 -18.78125 -18.73599 -14.02774 -10.04698 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5.101173 3.520735 2.887232 2.199251 1.103948 2.778451 4.627109 5.639117 3.961458 2.999578 4.257289 3.857210 2.531317 3.111380 1.803750 0.000000 5.211780 3.832544 2.260662 3.242072 1.024468 2.134078 3.212903 3.392106 2.462790 2.112766 2.638596 4.794337 5.795859 7.142640 2.900866 4.111862 3.609012 2.930450 3.586075 0.000000 7.381034 6.615943 5.467618 2.764278 3.198260 4.475484 5.397264 5.970446 5.430341 2.153580 1.103557 7.757969 8.131976 9.393754 4.510832 6.321294 5.071919 5.342943 6.583649 3.395539 0.000000 6.332368 6.819736 5.678373 2.775745 3.188652 4.491237 4.943980 5.193133 5.598617 2.155151 1.103711 8.031872 6.904598 8.076876 4.805187 5.987212 4.484205 4.389549 5.952042 3.425562 1.775786 0.000000 6.585237 6.063157 4.467926 3.370224 2.577932 4.044567 4.912010 5.058744 4.722865 2.209890 1.103490 7.058898 7.010879 8.274207 4.507126 5.937862 4.843853 4.260529 5.520139 2.301840 1.796714 1.795933 0.000000 5.783750 2.133405 2.727851 6.930187 5.058621 4.127900 4.508528 4.469964 2.723036 6.400437 7.427760 1.102523 6.302664 7.347284 4.642205 4.254132 5.600193 5.081055 3.567200 4.855788 8.063771 8.163679 7.136053 0.000000 6.949395 2.132013 2.751579 6.725078 5.017255 4.150231 5.018409 5.427092 2.737478 6.242597 7.245009 1.102409 7.702596 8.851767 4.322029 4.790197 5.997048 5.944161 4.757523 4.849285 7.654429 8.142619 7.003619 1.799815 0.000000 6.372406 2.059056 3.812992 7.108786 5.679696 4.459534 4.811136 5.245740 3.306944 6.866153 8.091626 1.098150 7.278000 8.289815 4.561915 4.215048 5.796809 6.043654 4.562071 5.747614 8.591901 8.864110 8.006811 1.817298 1.817014 0.000000 2.483127 5.952093 5.458008 6.499994 5.246180 5.178860 4.242613 2.731590 5.373383 5.979241 6.548573 6.610771 1.097481 2.144932 6.178461 4.764953 4.614613 2.515425 2.763757 5.189301 7.639101 6.434185 6.347410 6.004730 7.373705 7.195735 0.000000 3.820514 8.045617 7.823665 8.671382 7.668618 7.495289 6.338618 4.929452 7.685232 8.298322 8.841886 8.575714 2.128112 1.095113 8.420562 6.636123 6.583514 4.895641 4.931970 7.664796 9.935803 8.568729 8.689564 7.885196 9.445511 8.981989 2.480454 0.000000 3.026728 7.712309 7.998644 8.288473 7.635505 7.207040 5.811915 4.679701 7.567815 8.180733 8.970128 8.381914 2.154309 1.095255 7.965958 5.888600 5.931953 4.954482 4.856223 7.865299 10.013956 8.701396 9.028804 7.861184 9.355735 8.609329 3.131645 1.869362 0.000000 0.5663259 0.3453917 0.2467609 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= 173 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 34791 LenC2= 6273 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.83D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1029.13263444315 -1029.05044762945 0.082186813703 -1029.39604706372 -0.345599434273 -1029.34709561313 0.048951450588 -1029.49277705971 -0.145681446577 -1029.53508870798 -0.042311648270 -1029.53571507110 -0.000626363118 -1029.53601512950 -0.000300058400 -1029.53607406112 -0.000058931622 -1029.53613327878 -0.000059217667 -1029.53613325356 0.000000025229 -1029.53613346647 -0.000000212912 -1029.53613354714 -0.000000080674 -1029.53613357003 -0.000000022885 -1029.53613357133 -0.000000001305 -1029.53613357142 -0.000000000089 -1029.53613357143 -0.000000000007 -1029.53613357 17 1.026524696383e+03 -4.438635081517e+03 1.374034776870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06632715e-01 1.00640297e+00 1.07316008e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009110423 -0.003302010 -0.045248462 0.001909609 -0.011334722 -0.022206398 -0.003619227 0.010435124 0.040568311 -0.013054214 0.002839855 -0.052909079 -0.002645742 -0.000756379 0.003424142 0.001524996 0.005011790 -0.009457918 0.008827709 -0.001491899 -0.009024107 -0.017471235 0.004972863 0.008211499 -0.004891854 -0.022776036 -0.017598747 0.011686986 0.001300598 0.041225329 -0.004339536 -0.003518097 0.005750574 0.003411140 0.024048833 0.006199114 0.012025882 0.000281444 0.026152081 0.020869185 -0.004087914 0.003260822 -0.002523289 -0.001767213 -0.007352467 0.001107796 0.004300122 -0.002930270 -0.002414291 -0.004114319 -0.001951187 -0.002569948 -0.004358032 0.003839365 0.000333562 0.006411804 0.003441017 -0.001624370 0.003091007 0.005211524 -0.001801497 -0.002937882 -0.001689775 0.004683672 -0.005622257 0.004197187 -0.001063884 0.001061160 0.008071679 0.001883722 0.001021827 0.007182518 -0.003758736 0.001809579 0.006008398 0.001117271 -0.000698622 -0.006480125 -0.007272010 0.002227938 0.005302685 0.004531568 -0.000408620 0.004384030 0.004247160 -0.001639942 -0.005581742 0.052909079 0.012510882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.55552275113 -1029.55554516675 -0.000022415612 -1029.55554515254 0.000000014210 -1029.55554517823 -0.000000025690 -1029.55554518537 -0.000000007141 -1029.55554518610 -0.000000000735 -1029.55554518608 0.000000000018 -1029.55554518611 -0.000000000026 -1029.55554519 8 1.025498737221e+03 -4.405655527068e+03 1.358372939905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 402653184 MDV= 275631043 LenX= 275631043 LenY= 275598918 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= 15931 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 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 -88.087579 -18.832125 -18.786700 -18.732539 -14.033050 -10.052123 -10.005682 -9.972010 -9.968559 -9.934517 -9.929935 -9.916097 -9.905091 -9.895204 -7.688758 -5.711902 -5.707061 -5.698064 -1.034769 -0.957240 -0.947233 -0.854176 -0.754998 -0.728770 -0.691483 -0.679408 -0.650855 -0.614227 -0.565388 -0.540316 -0.523145 -0.502936 -0.483311 -0.456630 -0.440780 -0.430392 -0.424171 -0.421074 -0.413851 -0.406371 -0.392981 -0.389239 -0.371983 -0.361923 -0.354530 -0.342845 -0.339997 -0.328365 -0.323590 -0.320276 -0.304076 -0.281931 -0.280410 -0.269194 -0.254906 -0.224886 -0.203888 -0.183845 -0.069919 -0.027808 -0.025608 -0.003983 0.020015 0.034173 0.057694 0.078548 0.090700 0.104908 0.116495 0.123055 0.126158 0.132813 0.137751 0.142540 0.150818 0.153354 0.156245 0.162392 0.165655 0.167938 0.187362 0.189659 0.204995 0.206427 0.220936 0.221233 0.236219 0.242021 0.248229 0.254569 0.270049 0.273722 0.280110 0.287469 0.294045 0.296996 0.303112 0.314367 0.320713 0.331402 0.353628 0.364638 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5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74105 1.22735 0.97769 1.00850 1.07883 0.87850 1.79040 1.80922 1.79560 0.21191 0.20955 0.21135 0.59986 0.83357 0.66345 0.35985 0.88304 0.52890 1.13240 0.85927 0.95294 0.88946 1.24629 0.98089 1.18964 0.45718 0.15273 0.38980 1.13254 0.85915 0.97544 0.85871 1.02784 1.29772 1.05031 0.38240 0.44729 0.21705 1.13252 0.85921 0.97146 0.86362 1.09299 1.24093 1.04475 0.40397 0.43366 0.23159 1.15918 0.83114 0.82566 0.70951 1.13287 0.99588 0.98261 0.43535 0.16903 0.17106 1.17432 0.81406 0.73093 0.61822 0.91638 0.80558 0.88646 0.10403 0.03401 0.06317 1.17428 0.81419 0.72302 0.64583 0.82098 0.95591 0.88819 0.01056 0.20108 0.12584 1.17433 0.81422 0.71579 0.79512 0.80936 0.94014 0.88960 0.10972 0.28876 0.15967 1.17464 0.81387 0.80301 0.28586 0.71954 0.87216 0.84233 0.18347 0.06453 0.06797 1.17459 0.81423 0.79607 0.22948 0.75112 0.83746 0.88007 0.14580 0.09369 0.02832 1.17419 0.81433 0.72635 0.71345 0.93110 0.91596 0.89111 0.23052 0.20752 0.16918 1.17437 0.81431 0.75282 0.67690 0.98012 0.70205 0.94586 0.19714 0.07935 0.17413 1.17452 0.81427 0.76528 0.54099 0.92702 0.78329 0.86160 0.02803 0.28190 0.10573 1.17440 0.81438 0.74916 0.56305 0.90978 0.77769 0.93537 0.09643 0.27027 0.22037 0.50404 0.19221 0.50962 0.24595 0.50686 0.21680 0.50958 0.22087 0.51215 0.21755 0.48395 0.17798 0.50372 0.24216 0.50373 0.24182 0.51032 0.27399 0.50956 0.24578 0.50942 0.24337 0.51217 0.24610 0.51070 0.25631 0.51016 0.27068 0.51067 0.26086 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 28 29 S O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.191375 -0.250616 -0.248448 -0.274687 -0.412282 -0.147167 -0.359881 -0.696708 0.172627 0.249165 -0.773709 -0.497058 -0.282646 -0.510883 0.303747 0.244437 0.276338 0.269548 0.270302 0.338067 0.254129 0.254445 0.215689 0.244665 0.247215 0.241728 0.232989 0.219155 0.228466 0.00000 -9.23459665e-02 1.21567290e+00 1.17429699e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2347 3.0899 2.9848 4.3025 -94.0859 -83.5969 -95.7588 -1.8439 -1.4568 -10.9795 -2.9387 7.5503 -4.6116 -1.8439 -1.4568 -10.9795 -79.9709 99.6999 13.5269 -42.9267 3.3008 31.4785 -16.2843 2.7520 19.9152 19.1265 -3364.0282 -1686.1792 -497.7665 34.3471 72.5492 98.0861 -45.7369 87.6803 -23.4268 -967.4415 -668.6831 -450.2981 -56.7183 -12.5909 23.1297 0 -1029.5555452 6.302E-9 1.111E-5 -2.1848505,5.6134521,-3.4286016,-1.3708666,-1.0830684,-8.1630208 C01 [X(C9H15N1O3S1)] -0.092346 1.2156729 1.174297 @ 0.000002333 -0.000017436 -0.000003563 0.000001664 -0.000009140 0.000001002 -0.000002804 -0.000002348 0.000009841 0.000006607 -0.000011561 -0.000043830 -0.000027439 0.000008793 -0.000024948 -0.000006659 -0.000015930 0.000009403 0.000009729 -0.000000076 -0.000006980 -0.000003934 0.000023137 0.000000962 0.000003602 0.000003519 -0.000009307 0.000002148 0.000036846 0.000047761 -0.000000916 -0.000027560 -0.000008227 -0.000004612 0.000009737 0.000001237 0.000004853 0.000009901 0.000001518 0.000002882 0.000007617 -0.000002220 0.000003687 0.000001509 0.000000413 -0.000000444 0.000002869 0.000003389 0.000002633 0.000000738 0.000001491 0.000001924 -0.000002030 0.000000465 -0.000000867 -0.000003083 0.000003333 0.000012586 -0.000008222 -0.000001484 -0.000003865 -0.000000165 0.000001717 0.000006227 0.000000917 0.000001897 -0.000001250 0.000001954 -0.000006931 -0.000000969 -0.000001349 0.000003651 -0.000000672 -0.000002274 0.000006620 -0.000002401 -0.000001484 0.000003146 -0.000002998 -0.000008975 0.000002845 -0.000001629 -0.000003435 0.000004113 0.000000586 0.000007534 0.000002685 202.1661999999999 AuxInfo=1/0/N:14,11,12,13,7,8,10,6,9,5,4,3,2,1/CRV:1.3,4.3,7.3,9.3,11.1,12.1/rA:29SOO1O1NCCCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s2s3s6;s4s5;s10;s2;s1;s13;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000051193 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H15NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1661999999999 0 1 AuxInfo=1/0/N:14,11,12,13,7,8,10,6,9,5,4,3,2,1/CRV:1.3,4.3,7.3,9.3,11.1,12.1/rA:29SOO1O1NCCCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s2s3s6;s4s5;s10;s2;s1;s13;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28504.inp" -scrdir="/scratch/" chk=000051193-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051193 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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| 0.000189 0.000044 0.187892 0.032123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.685058e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.2283408845 178 408 178 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 0 202.1661999999999 AuxInfo=1/0/N:14,11,12,13,7,8,10,6,9,5,4,3,2,1/CRV:1.3,4.3,7.3,9.3,11.1,12.1/rA:29SOO1O1NCCCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s2s3s6;s4s5;s10;s2;s1;s13;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.062297 0.000000 5.470867 2.328991 0.000000 5.429247 5.098775 4.902004 0.000000 4.806173 3.646503 2.723740 2.318033 0.000000 4.247418 2.402938 2.473969 2.811553 1.467594 0.000000 2.797244 2.973516 3.529936 3.270188 2.532056 1.562498 0.000000 1.897371 3.618243 3.627401 4.290915 3.088708 2.581520 1.535130 0.000000 4.825693 1.382841 1.255829 4.251222 2.417487 1.529266 2.556767 3.064498 0.000000 5.379133 4.817655 4.073106 1.270435 1.385428 2.483626 3.247735 3.950315 3.708384 0.000000 6.404872 6.074650 4.855905 2.455965 2.465983 3.844841 4.615579 5.007739 4.829252 1.524604 0.000000 6.043936 1.486667 2.751733 6.509631 4.850033 3.784320 4.340277 4.676115 2.435242 6.108066 7.233236 0.000000 1.821543 6.111489 6.017005 6.658153 5.678689 5.408298 4.211826 2.831298 5.720500 6.337048 7.063355 6.836655 0.000000 2.815656 7.303829 7.306908 7.896370 7.026414 6.730403 5.464235 4.150775 7.015978 7.634430 8.320675 7.938750 1.355793 0.000000 4.950858 2.625513 3.203726 2.585947 2.104848 1.107352 2.154791 3.498955 2.161871 2.660668 4.112362 4.050871 6.304296 7.591182 0.000000 2.987576 2.663701 3.933242 4.030230 3.452167 2.174097 1.104928 2.181630 2.799653 4.182244 5.619306 3.983037 4.557845 5.693321 2.428049 0.000000 2.955153 3.946452 4.425501 2.660871 2.749244 2.157972 1.104263 2.183225 3.481010 2.965686 4.331278 5.370313 4.485374 5.671677 2.435325 1.788143 0.000000 2.469992 4.299366 3.713548 4.071450 2.776710 2.836770 2.187728 1.103481 3.426572 3.515777 4.302354 5.335616 2.924275 4.268377 3.831352 3.102814 2.540242 0.000000 2.468979 3.190614 3.166502 5.101173 3.520735 2.887231 2.199252 1.103948 2.778451 4.627109 5.639118 3.961458 2.999577 4.257289 3.857210 2.531317 3.111379 1.803750 0.000000 5.211780 3.832544 2.260662 3.242071 1.024467 2.134078 3.212903 3.392107 2.462790 2.112765 2.638595 4.794337 5.795858 7.142640 2.900866 4.111862 3.609011 2.930450 3.586076 0.000000 7.381035 6.615943 5.467619 2.764278 3.198261 4.475484 5.397264 5.970446 5.430341 2.153581 1.103557 7.757969 8.131976 9.393755 4.510833 6.321295 5.071919 5.342943 6.583650 3.395539 0.000000 6.332368 6.819735 5.678373 2.775744 3.188652 4.491236 4.943979 5.193133 5.598617 2.155151 1.103710 8.031871 6.904598 8.076876 4.805187 5.987212 4.484205 4.389549 5.952042 3.425562 1.775786 0.000000 6.585238 6.063157 4.467927 3.370224 2.577933 4.044568 4.912011 5.058745 4.722866 2.209890 1.103490 7.058898 7.010879 8.274207 4.507127 5.937863 4.843853 4.260529 5.520140 2.301840 1.796715 1.795932 0.000000 5.783750 2.133405 2.727852 6.930187 5.058621 4.127900 4.508528 4.469964 2.723037 6.400437 7.427761 1.102523 6.302664 7.347284 4.642206 4.254132 5.600192 5.081055 3.567200 4.855789 8.063772 8.163679 7.136054 0.000000 6.949396 2.132014 2.751579 6.725078 5.017255 4.150232 5.018410 5.427092 2.737478 6.242597 7.245009 1.102409 7.702596 8.851767 4.322029 4.790198 5.997048 5.944161 4.757523 4.849285 7.654430 8.142618 7.003619 1.799815 0.000000 6.372406 2.059056 3.812992 7.108785 5.679695 4.459534 4.811135 5.245740 3.306944 6.866152 8.091626 1.098151 7.277999 8.289814 4.561914 4.215048 5.796808 6.043654 4.562070 5.747614 8.591901 8.864109 8.006811 1.817298 1.817015 0.000000 2.483127 5.952092 5.458007 6.499994 5.246180 5.178859 4.242613 2.731590 5.373383 5.979241 6.548573 6.610771 1.097481 2.144932 6.178462 4.764954 4.614612 2.515425 2.763757 5.189301 7.639102 6.434185 6.347411 6.004730 7.373706 7.195735 0.000000 3.820513 8.045617 7.823665 8.671382 7.668618 7.495288 6.338619 4.929452 7.685232 8.298322 8.841886 8.575714 2.128112 1.095113 8.420563 6.636123 6.583513 4.895641 4.931970 7.664796 9.935804 8.568729 8.689564 7.885196 9.445511 8.981988 2.480454 0.000000 3.026728 7.712309 7.998643 8.288473 7.635505 7.207040 5.811916 4.679701 7.567815 8.180733 8.970128 8.381914 2.154310 1.095255 7.965959 5.888600 5.931953 4.954482 4.856223 7.865299 10.013957 8.701396 9.028804 7.861184 9.355736 8.609329 3.131645 1.869362 0.000000 C9H15NO3S 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 0 0 202.1661999999999 AuxInfo=1/0/N:14,11,12,13,7,8,10,6,9,5,4,3,2,1/CRV:1.3,4.3,7.3,9.3,11.1,12.1/rA:29SOO1O1NCCCC3C3CCC3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s7;s2s3s6;s4s5;s10;s2;s1;s13;s6;s7;s7;s8;s8;s5;s11;s11;s11;s12;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5663259 0.3453917 0.2467609 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= 7021 NPrTT= 34791 LenC2= 6273 LenP2D= 20091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.83D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1029.16998394037 -1028.99479316467 0.175190775700 -1029.39783537160 -0.403042206930 -1029.35322160569 0.044613765911 -1029.51348558581 -0.160263980116 -1029.55399893653 -0.040513350720 -1029.55527104072 -0.001272104198 -1029.55545566308 -0.000184622355 -1029.55554497176 -0.000089308685 -1029.55554678850 -0.000001816732 -1029.55549190966 0.000054878837 -1029.55549188226 0.000000027398 -1029.55549203984 -0.000000157579 -1029.55549214366 -0.000000103824 -1029.55549216004 -0.000000016376 -1029.55549216119 -0.000000001152 -1029.55549216126 -0.000000000070 -1029.55549216127 -0.000000000007 -1029.55549216130 -0.000000000031 -1029.55549216 19 1.025498922288e+03 -4.405655899663e+03 1.358373144329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782548. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.73D-15 1.11D-09 XBig12= 2.10D+02 9.05D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.73D-15 1.11D-09 XBig12= 1.14D+02 3.51D+00. 87 vectors produced by pass 2 Test12= 7.73D-15 1.11D-09 XBig12= 1.98D-01 6.82D-02. 87 vectors produced by pass 3 Test12= 7.73D-15 1.11D-09 XBig12= 1.46D-04 1.10D-03. 54 vectors produced by pass 4 Test12= 7.73D-15 1.11D-09 XBig12= 1.10D-08 2.51D-05. 6 vectors produced by pass 5 Test12= 7.73D-15 1.11D-09 XBig12= 7.47D-13 1.09D-07. 1 vectors produced by pass 6 Test12= 7.73D-15 1.11D-09 XBig12= 2.41D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.553 1.919 124.649 4.913 -1.635 115.520 243.513 2.351 178.622 7.759 8.066 241.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.800S 2017-05-16T04:26:00.000+02:00 -88.08757 -18.83212 -18.78669 -18.73254 -14.03306 -10.05211 -10.00569 -9.97201 -9.96856 -9.93451 -9.92993 -9.91609 -9.90509 -9.89520 -7.68875 -5.71189 -5.70705 -5.69805 -1.03476 -0.95724 -0.94724 -0.85418 -0.75500 -0.72877 -0.69148 -0.67941 -0.65085 -0.61423 -0.56539 -0.54032 -0.52315 -0.50294 -0.48331 -0.45663 -0.44078 -0.43039 -0.42417 -0.42107 -0.41385 -0.40637 -0.39298 -0.38924 -0.37198 -0.36192 -0.35453 -0.34285 -0.34000 -0.32836 -0.32359 -0.32027 -0.30408 -0.28192 -0.28041 -0.26919 -0.25490 -0.22489 -0.20389 -0.18384 -0.06992 -0.02781 -0.02562 -0.00397 0.02002 0.03417 0.05769 0.07854 0.09070 0.10491 0.11653 0.12305 0.12617 0.13281 0.13776 0.14254 0.15082 0.15336 0.15624 0.16240 0.16565 0.16794 0.18736 0.18966 0.20499 0.20643 0.22093 0.22125 0.23621 0.24202 0.24820 0.25458 0.27003 0.27373 0.28011 0.28751 0.29406 0.29702 0.30312 0.31439 0.32067 0.33143 0.35361 0.36463 0.37895 0.39328 0.40730 0.41715 0.42052 0.43277 0.44871 0.45823 0.47035 0.48129 0.50526 0.51529 0.52827 0.55320 0.57135 0.59230 0.60174 0.61766 0.62495 0.63862 0.67776 0.69343 0.71943 0.75478 0.76596 0.77728 0.81535 0.81794 0.83007 0.84096 0.85055 0.86871 0.88608 0.89740 0.92785 0.95827 0.97280 0.99607 1.02378 1.04690 1.05400 1.06840 1.08172 1.08484 1.10889 1.11110 1.13462 1.14537 1.18129 1.19887 1.23835 1.28764 1.29438 1.38356 1.46859 1.66237 1.67366 1.71444 5.12672 5.14278 5.26797 7.38321 22.36011 22.38513 22.40724 22.48679 22.54603 22.60383 22.60746 22.64608 22.67165 31.47882 41.49050 41.52044 41.55089 191.62469 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 28 29 S O O O N C C C C C C C C C H H H H H H H H H H H H H H H 0.191404 -0.250597 -0.248450 -0.274646 -0.412243 -0.147306 -0.359594 -0.696654 0.172635 0.248990 -0.773637 -0.497034 -0.282667 -0.510913 0.303789 0.244373 0.276283 0.269530 0.270235 0.338069 0.254114 0.254442 0.215674 0.244643 0.247204 0.241734 0.232985 0.219161 0.228477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O N C C C C C C C C C 0.191404 -0.250597 -0.248450 -0.274646 -0.074174 0.156483 0.161062 -0.156889 0.172635 0.248990 -0.049407 0.236546 -0.049682 -0.063275 0.00000 -3.02829206e-01 1.17815098e+00 1.17705783e+00 1.60552751e+02 1.91865315e+00 1.24648730e+02 4.91336460e+00 -1.63495006e+00 1.15520081e+02 -10.6685 -5.9743 -4.7596 0.0007 0.0023 0.0027 10.2328 18.9335 39.1927 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 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|A|A|A|A|A|A 9.1990 18.8496 39.1911 40.4034 57.0535 63.5903 71.3368 81.5924 87.5501 95.8884 126.7005 161.8512 193.4049 218.3491 267.9790 276.4430 308.9889 347.1438 379.4642 458.4552 512.0569 569.3258 577.7710 601.1591 635.1083 653.9988 664.8606 698.7365 779.0927 781.6740 828.1949 887.5170 889.1410 944.4085 946.1670 960.9684 987.0792 1016.0836 1026.8844 1043.1667 1072.6572 1113.5696 1122.8794 1151.5205 1163.7066 1175.1291 1223.9903 1242.5695 1263.6082 1280.0200 1290.5079 1334.5899 1356.2800 1388.3811 1393.9091 1423.8984 1449.9466 1451.2636 1453.9347 1461.6555 1463.2050 1469.8932 1481.0969 1602.7680 1605.5995 1628.8940 2997.9710 3006.8698 3009.2361 3010.6522 3022.8080 3072.8802 3096.3039 3098.7691 3098.9782 3102.2566 3115.0830 3129.5400 3158.8124 3209.9720 3512.0497 1.7297 4.6845 5.5228 6.8778 3.5562 2.9797 1.3193 1.5389 1.6536 3.1313 4.3481 3.4673 4.1888 4.9059 4.3250 4.4678 3.8797 4.3936 3.4368 4.0983 3.7125 1.5338 3.3969 3.9123 1.3112 3.8040 4.2541 4.7876 1.9075 2.3161 4.1013 1.4008 3.5844 1.5035 2.3246 2.3209 1.6380 1.7988 1.4288 1.6533 2.7645 1.2653 2.0928 1.4548 3.0381 1.6587 1.3766 1.5912 1.2757 1.2572 1.1821 1.8190 1.3717 1.2309 1.1965 1.2011 1.0457 1.0944 1.0502 1.0828 1.1745 1.0906 1.8407 4.1816 7.6954 7.7771 1.0359 1.0662 1.0618 1.0363 1.0626 1.1052 1.1071 1.0979 1.0586 1.1010 1.1050 1.0963 1.1052 1.1151 1.0781 0.0001 0.0010 0.0050 0.0066 0.0068 0.0071 0.0040 0.0060 0.0075 0.0170 0.0411 0.0535 0.0923 0.1378 0.1830 0.2012 0.2182 0.3120 0.2916 0.5075 0.5735 0.2929 0.6681 0.8330 0.3116 0.9586 1.1079 1.3772 0.6822 0.8338 1.6574 0.6501 1.6696 0.7901 1.2261 1.2628 0.9403 1.0942 0.8877 1.0600 1.8741 0.9244 1.5547 1.1366 2.4240 1.3495 1.2151 1.4475 1.2002 1.2136 1.1599 1.9089 1.4867 1.3980 1.3697 1.4348 1.2953 1.3581 1.3080 1.3630 1.4816 1.3884 2.3791 6.3289 11.6884 12.1578 5.4856 5.6794 5.6648 5.5344 5.7207 6.1487 6.2533 6.2116 5.9899 6.2429 6.3178 6.3263 6.4974 6.7697 7.8351 0.9826 0.4824 1.3966 0.3352 0.3363 3.8691 4.3361 0.6262 3.7929 3.1825 9.0526 3.1955 2.7070 10.9935 5.5966 11.7902 1.8262 12.0752 4.9173 11.3727 8.8011 14.4111 28.7127 38.2750 78.1640 3.0166 23.3254 6.2964 10.2309 6.0843 8.4452 56.0442 8.7785 10.0829 72.9176 7.4770 0.9902 7.3328 23.5022 15.6471 2.0298 0.0753 3.5184 0.4910 237.2097 28.2740 35.5335 5.1310 31.6778 25.0797 1.0237 112.0914 17.4094 66.2166 7.8205 28.1155 14.4087 8.9597 13.2936 43.5285 105.7278 7.0644 204.4237 98.5807 244.8124 71.0495 9.1648 3.4498 43.4075 10.5781 13.2339 1.9341 23.1294 9.2271 2.7809 19.2005 23.1411 7.6343 11.3878 12.9488 62.1596 16 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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