Gaussian 09 GINC-KIMIK2078 CBGUSER 000292644 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.19889999999992 0 1 AuxInfo=1/0/N:16,15,6,5,8,7,10,9,11,12,13,14,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:33SOO1NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9s10;s9;s1s4s12;s2s3s12;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4410.inp" -scrdir="/scratch/" chk=000292644.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292644 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 15 15 15 16 16 16 11 13 14 15 14 13 27 28 6 7 17 18 8 19 20 9 21 22 10 23 24 11 12 11 25 26 13 14 16 29 30 31 32 33 1.7579 1.7679 1.4028 1.4582 1.213 1.3548 1.02 1.0047 1.5345 1.5359 1.1081 1.1083 1.5341 1.1084 1.1072 1.495 1.1165 1.1107 1.5395 1.1071 1.1079 1.3624 1.4624 1.4793 1.1139 1.1099 1.3929 1.4456 1.5155 1.106 1.1039 1.0957 1.0963 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 14 13 13 27 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 11 8 8 8 11 11 25 1 1 9 9 9 13 1 1 4 2 2 3 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 27 28 28 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 12 12 11 25 26 25 26 26 9 10 10 13 14 14 4 12 12 3 12 12 16 29 30 29 30 30 31 32 33 32 33 33 92.3328 117.6823 119.9699 122.0863 117.8401 113.7288 109.9922 109.0399 109.4676 108.5633 105.7286 113.583 108.8128 109.7929 108.8324 109.8692 105.6335 112.3706 108.9516 110.3293 110.9437 109.0852 104.9011 113.0696 109.2034 109.8618 108.9696 109.4795 106.0084 122.9012 123.2885 113.808 112.0672 109.6455 109.0196 109.2343 111.4181 105.2234 111.1156 119.059 129.8248 112.3905 122.4869 125.1226 119.9233 110.3507 129.7198 118.5159 110.5215 130.9613 109.5433 108.654 101.4003 112.4194 113.3807 110.7951 111.5495 111.7719 110.8059 108.057 107.4375 106.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 13 13 11 11 15 15 14 14 14 27 27 28 28 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 7 7 12 12 7 7 11 11 8 8 25 25 26 26 9 9 14 14 9 9 13 13 2 2 2 29 29 29 30 30 30 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 13 13 14 14 15 15 15 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 9 10 4 12 3 12 16 29 30 1 12 1 12 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 12 11 12 11 12 11 25 26 11 25 26 11 25 26 1 10 1 10 13 14 13 14 1 9 1 9 1 9 1 4 1 4 2 3 2 3 31 32 33 31 32 33 31 32 33 -0.4283 179.8317 -178.9749 0.201 -3.0534 177.3134 -81.9708 41.1885 157.953 -178.8003 2.2042 -2.5845 178.42 73.1366 -165.4764 -50.315 -50.0466 71.3403 -173.4982 -165.5596 -44.1726 70.9888 -77.2211 159.4105 44.7543 46.2483 -77.1201 168.2237 161.2097 37.8412 -76.8149 -71.8277 166.6731 50.8039 166.7964 45.2972 -70.5721 51.5823 -69.9169 174.2138 57.5751 -123.0042 179.8219 -0.7574 -65.1045 114.3162 73.7655 -47.7117 -162.4181 -164.6037 73.9191 -40.7873 -49.0787 -170.5559 74.7378 -179.9881 -0.284 0.5412 -179.7547 -179.8657 0.0291 -0.3972 179.4975 123.1443 -56.5399 -115.1425 65.1733 0.6811 -179.0031 0.0608 179.1323 -179.8306 -0.7592 174.6857 -4.8875 -5.4332 174.9936 -172.3147 -51.2114 68.034 66.7811 -172.1156 -52.8702 -59.8585 61.2448 -179.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8201 LenP2D= 26618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 8.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00545 0.00564 0.00883 0.00946 0.01249 0.01325 0.01391 0.01400 0.01599 0.01647 0.01698 0.01980 0.02162 0.02292 0.02619 0.02897 0.03894 0.04199 0.04599 0.04719 0.04755 0.05079 0.05358 0.05616 0.05638 0.05808 0.05947 0.06120 0.06476 0.07299 0.08088 0.08560 0.08781 0.08873 0.09661 0.09722 0.10319 0.11680 0.12516 0.12573 0.13788 0.14608 0.14811 0.15880 0.16004 0.16017 0.16074 0.16272 0.21853 0.22126 0.22658 0.24013 0.24740 0.25000 0.25028 0.25328 0.26346 0.27511 0.27849 0.28493 0.28594 0.28875 0.29617 0.30776 0.31946 0.32189 0.32395 0.32527 0.32613 0.32768 0.32781 0.32807 0.32830 0.32899 0.32915 0.33037 0.33260 0.33585 0.34092 0.34132 0.34323 0.36057 0.37569 0.40590 0.43369 0.44247 0.45399 0.47068 0.50207 0.53779 0.82388 0.90949 RFO step: Lambda=-8.47090645D-07. 1 2 3 0.00164483 0.00000308 0.00000000 0.00000267 0.00000158 0.00000158 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 R29 R30 R31 R32 R33 R34 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.46746 3.40428 2.71719 2.81702 2.38364 2.59035 1.93744 1.91977 2.92777 2.93649 2.09411 2.09515 2.92437 2.09572 2.09986 2.87847 2.08130 2.09925 2.93642 2.09563 2.09299 2.60513 2.78513 2.85104 2.10032 2.09105 2.67934 2.76045 2.89460 2.08499 2.08452 2.09036 2.08640 2.08326 1.57677 2.02252 2.02388 2.12649 2.13270 2.01599 1.91518 1.88173 1.90556 1.87966 1.85897 2.02486 1.89356 1.89669 1.89046 1.89758 1.85330 1.99815 1.90730 1.89039 1.89441 1.90576 1.86324 1.99611 1.89130 1.91662 1.88592 1.90226 1.86711 2.11072 2.18502 1.98740 1.98597 1.89340 1.90139 1.91286 1.91386 1.85144 1.94586 2.07368 2.26364 1.96683 2.16444 2.15188 2.08576 1.94792 2.24951 2.08691 1.96024 2.23603 1.93704 1.89005 1.81389 1.94042 1.95678 1.92077 1.91720 1.93876 1.92749 1.88915 1.88940 1.90071 0.00060 -3.13587 -3.14095 0.00045 -0.03261 3.11345 -1.49823 0.63626 2.67834 -3.13376 0.00806 -0.00800 3.13382 1.16093 -2.99053 -0.98265 -1.00169 1.13003 3.13791 -3.01964 -0.88792 1.11996 -1.31838 2.83602 0.81244 0.84928 -1.27952 2.98009 2.86107 0.73228 -1.29130 -1.14014 3.03839 1.00460 3.00968 0.90503 -1.12877 1.00298 -1.10168 -3.13547 1.01087 -2.12092 -3.13651 0.01489 -1.11155 2.03985 1.25379 -0.88017 -2.88826 -2.92175 1.22748 -0.78061 -0.89870 -3.03266 1.24244 -3.13430 0.00145 -0.00147 3.13428 3.13425 -0.01520 0.00185 3.13559 2.13237 -1.00302 -2.02762 1.12018 -0.00191 -3.13730 -0.00134 3.14004 -3.13514 0.00623 3.13218 -0.00447 -0.01808 3.12845 -3.06905 -0.97948 1.13137 1.10921 -3.08442 -0.97356 -1.04917 1.04039 -3.13193 0.00007 -0.00008 0.00000 0.00001 -0.00014 0.00003 -0.00004 0.00007 0.00005 0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00005 0.00005 -0.00010 0.00002 0.00007 -0.00002 0.00005 0.00015 0.00008 0.00001 0.00003 -0.00003 0.00009 0.00020 0.00000 0.00002 -0.00002 0.00002 0.00005 0.00007 0.00001 -0.00021 -0.00006 0.00008 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00007 -0.00002 -0.00003 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00008 -0.00004 0.00006 0.00007 -0.00013 -0.00004 -0.00005 0.00009 -0.00007 0.00004 0.00005 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00007 -0.00008 0.00004 0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00004 0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00016 -0.00017 -0.00011 -0.00013 -0.00016 -0.00003 -0.00009 0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00005 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1.89153 1.91673 1.88654 1.90208 1.86705 2.11032 2.18535 1.98749 1.98526 1.89345 1.90184 1.91321 1.91393 1.85126 1.94573 2.07372 2.26371 1.96656 2.16462 2.15198 2.08598 1.94820 2.24901 2.08661 1.96012 2.23645 1.93662 1.89026 1.81438 1.94024 1.95686 1.92064 1.91767 1.93894 1.92720 1.88937 1.88903 1.90050 -0.00133 -3.13609 -3.13945 0.00260 -0.03196 3.11356 -1.50088 0.63325 2.67552 -3.13751 0.00354 -0.00576 3.13529 1.16226 -2.98854 -0.98057 -0.99974 1.13264 3.14061 -3.01781 -0.88543 1.12254 -1.31947 2.83520 0.81093 0.84783 -1.28068 2.97823 2.85975 0.73124 -1.29304 -1.14215 3.03586 1.00195 3.00701 0.90184 -1.13208 1.00020 -1.10497 -3.13889 1.01268 -2.12011 -3.13484 0.01556 -1.10947 2.04094 1.25524 -0.87873 -2.88686 -2.92000 1.22921 -0.77892 -0.89678 -3.03075 1.24430 -3.13397 -0.00016 -0.00026 3.13356 3.13561 -0.01399 0.00229 3.13587 2.13052 -1.00281 -2.02964 1.12022 -0.00391 -3.13724 -0.00325 3.13886 -3.13690 0.00521 3.13514 -0.00211 -0.01529 3.13064 -3.07156 -0.98131 1.12920 1.10683 -3.08611 -0.97560 -1.05129 1.03896 -3.13371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000043 0.009990 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.991774e-06 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 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 15 15 15 16 16 16 11 13 14 15 14 13 27 28 6 7 17 18 8 19 20 9 21 22 10 23 24 11 12 11 25 26 13 14 16 29 30 31 32 33 1.8349 1.8015 1.4379 1.4907 1.2614 1.3708 1.0252 1.0159 1.5493 1.5539 1.1082 1.1087 1.5475 1.109 1.1112 1.5232 1.1014 1.1109 1.5539 1.109 1.1076 1.3786 1.4738 1.5087 1.1114 1.1065 1.4178 1.4608 1.5318 1.1033 1.1031 1.1062 1.1041 1.1024 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 11 14 13 13 27 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 11 8 8 8 11 11 25 1 1 9 9 9 13 1 1 4 2 2 3 2 2 2 16 16 29 15 15 15 31 31 32 1 2 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 15 27 28 28 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 12 12 11 25 26 25 26 26 9 10 10 13 14 14 4 12 12 3 12 12 16 29 30 29 30 30 31 32 33 32 33 33 90.3422 115.8818 115.9598 121.8388 122.195 115.5077 109.7318 107.815 109.1807 107.6964 106.5112 116.0161 108.4932 108.6722 108.3156 108.7233 106.1861 114.4857 109.28 108.3112 108.5415 109.1918 106.7556 114.3686 108.3638 109.8142 108.0551 108.9917 106.9775 120.9356 125.1925 113.8698 113.7877 108.4841 108.9415 109.5989 109.6559 106.0799 111.4894 118.8129 129.6968 112.6911 124.0134 123.2939 119.5052 111.6074 128.8874 119.5709 112.3133 128.1152 110.984 108.2919 103.9283 111.1781 112.1153 110.0518 109.8476 111.083 110.437 108.2405 108.2545 108.9028 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 13 13 11 11 15 15 14 14 14 27 27 28 28 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 7 7 12 12 7 7 11 11 8 8 25 25 26 26 9 9 14 14 9 9 13 13 2 2 2 29 29 29 30 30 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 11 11 13 13 14 14 15 15 15 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 9 10 4 12 3 12 16 29 30 1 12 1 12 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 12 11 12 11 12 11 25 26 11 25 26 11 25 26 1 10 1 10 13 14 13 14 1 9 1 9 1 9 1 4 1 4 2 3 2 3 31 32 33 31 32 33 31 32 0.0342 -179.6719 -179.9632 0.0258 -1.8686 178.3873 -85.8421 36.4548 153.4577 -179.5514 0.4618 -0.4583 179.5549 66.5166 -171.3448 -56.3019 -57.3928 64.7459 179.7888 -173.0128 -50.8741 64.1688 -75.5374 162.4918 46.5492 48.6599 -73.3109 170.7465 163.9275 41.9567 -73.9859 -65.3252 174.0867 57.5591 172.4422 51.8541 -64.6735 57.4664 -63.1217 -179.6493 57.9184 -121.5197 -179.7086 0.8533 -63.6869 116.875 71.837 -50.4301 -165.4849 -167.4037 70.3292 -44.7256 -51.4915 -173.7586 71.1866 -179.5822 0.0831 -0.0843 179.5809 179.5792 -0.8708 0.1062 179.6562 122.1757 -57.4688 -116.1739 64.1816 -0.1094 -179.7539 -0.0767 179.9109 -179.6305 0.3571 179.4608 -0.2563 -1.0358 179.2471 -175.8434 -56.1203 64.8229 63.5529 -176.724 -55.7808 -60.1129 59.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,15,6,5,8,7,10,9,11,12,13,14,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:33SOO1NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9s10;s9;s1s4s12;s2s3s12;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.492941 0.000000 5.014623 2.250237 0.000000 2.711165 2.646255 4.302891 0.000000 4.695970 5.512637 4.039659 6.020445 0.000000 4.847134 6.719323 5.413199 6.748488 1.534509 0.000000 4.032901 4.440005 2.943533 5.051328 1.535944 2.571134 0.000000 3.907752 6.744701 5.917998 6.183665 2.567477 1.534128 3.234141 0.000000 2.582945 3.726745 3.044175 3.696025 2.518313 3.230645 1.494971 3.173325 0.000000 2.793636 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6.322966 5.695298 1.786913 0.000000 6.481270 2.114701 2.371828 4.706669 6.243094 7.687174 5.325170 8.068913 5.100122 7.697573 6.315361 3.993621 4.759350 2.581743 1.103330 2.187401 5.946757 6.427921 8.362764 8.129235 4.479592 6.042153 9.176761 7.869967 8.026443 8.456178 3.883424 5.633606 0.000000 6.465704 2.056845 3.715759 4.100647 7.431851 8.751828 6.441017 8.848784 5.815029 8.288031 6.803092 4.437512 4.672648 3.313735 1.103081 2.198926 7.056449 7.811667 9.492905 9.242548 5.785524 7.154286 9.942175 8.559301 8.707695 8.864142 3.102053 4.833557 1.807958 0.000000 7.819394 3.444955 4.091940 5.739049 8.186835 9.553486 6.979886 9.907405 6.702596 9.249167 7.846403 5.531479 6.074910 4.220241 2.172658 1.106170 8.112500 8.349799 10.356306 9.787293 6.139996 7.398215 10.988231 9.872835 9.379597 9.951534 4.817470 6.530331 2.550451 2.541993 0.000000 6.573232 2.732215 4.009352 4.429879 7.858647 9.056895 6.509955 9.172933 5.917966 8.293442 6.863915 4.654859 4.898351 3.664475 2.186767 1.104074 7.833032 8.231867 9.970792 9.262716 5.893006 6.856310 10.216100 9.172306 8.420787 8.863288 3.588767 5.125821 3.106967 2.556497 1.790848 0.000000 6.624359 2.790359 2.837789 5.018674 6.774966 8.066642 5.448084 8.457717 5.257037 7.745598 6.421311 4.269032 5.012547 3.048562 2.177351 1.102415 6.870634 6.959467 8.930399 8.192745 4.654282 5.735319 9.508749 8.560001 7.763317 8.496977 4.298114 5.907219 2.508154 3.108186 1.789662 1.795250 0.000000 0.7955007 0.2993733 0.2278349 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 8149 LenP2D= 26389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1069.35227851522 -1069.18286571574 0.169412799488 -1069.51906634603 -0.336200630298 -1069.51078853540 0.008277810631 -1069.73629008016 -0.225501544754 -1069.77594386435 -0.039653784193 -1069.78282084965 -0.006876985298 -1069.78389155320 -0.001070703554 -1069.78396895751 -0.000077404311 -1069.78398495109 -0.000015993579 -1069.78406869942 -0.000083748330 -1069.78406845552 0.000000243902 -1069.78406917542 -0.000000719902 -1069.78406945439 -0.000000278967 -1069.78406953006 -0.000000075675 -1069.78406953551 -0.000000005443 -1069.78406953575 -0.000000000242 -1069.78406953579 -0.000000000041 -1069.78406953578 0.000000000010 -1069.78406954 19 1.066286443098e+03 -5.036628975382e+03 1.638751157574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.39214321e-01 8.73920583e-01 3.97016221e-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 28 29 30 31 32 33 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000814455 0.037108602 0.010488340 -0.003100665 0.022438089 0.010367786 0.003872066 -0.068184052 -0.025967097 -0.017287384 0.007483634 0.006239006 0.001486774 -0.010325219 -0.001792589 0.007045480 -0.006334248 0.006208462 -0.007323538 -0.015463221 -0.006258667 0.009918255 0.001541677 0.000744345 -0.015291180 -0.007356822 -0.004181890 0.013530416 0.005207866 -0.006153764 0.002762191 -0.005630292 -0.003643539 0.011189158 -0.012432061 -0.005192086 -0.003274339 -0.000531404 0.000547144 -0.002607229 0.050899708 0.019508425 -0.003357458 -0.001885241 0.007638407 -0.002230044 -0.004025517 -0.009337320 0.000166558 0.000464297 0.000005805 0.000746096 -0.000220304 -0.001275205 0.000620934 0.000090382 0.000921692 -0.000497537 0.000557542 -0.001789991 0.006293191 0.008824356 0.001229556 0.003447343 -0.001251737 0.000325352 0.001227439 0.000324129 -0.001628362 -0.000706864 0.000064929 -0.000407761 0.002084232 -0.001240022 0.001689132 -0.002750755 -0.000934441 0.000503560 0.003268209 -0.007233919 -0.002009563 0.003764085 0.011186624 0.002144104 -0.003012751 0.000515874 -0.000549044 -0.005105761 -0.004854503 -0.001072722 -0.005937255 -0.002898934 0.001222065 -0.001339159 0.005942479 0.001268734 0.001585037 -0.001848253 0.000207688 0.068184052 0.011512572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.79871416355 -1069.79892639254 -0.000212228994 -1069.79891141898 0.000014973558 -1069.79893031597 -0.000018896988 -1069.79903056868 -0.000100252707 -1069.79902979727 0.000000771413 -1069.79903099236 -0.000001195090 -1069.79903101113 -0.000000018774 -1069.79903109782 -0.000000086688 -1069.79903109996 -0.000000002144 -1069.79903110012 -0.000000000154 -1069.79903110012 -0.000000000005 -1069.79903110014 -0.000000000013 -1069.79903110 13 1.065362581536e+03 -4.990253085660e+03 1.616141871523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 402653184 MDV= 192312977 LenX= 192312977 LenY= 192271732 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -88.108450 -18.794297 -18.742190 -14.021710 -10.016193 -9.981725 -9.951576 -9.917597 -9.910218 -9.904538 -9.902362 -9.889368 -9.889029 -9.884214 -9.881344 -9.878976 -7.710479 -5.732792 -5.727983 -5.721225 -0.986147 -0.911268 -0.860877 -0.785429 -0.725273 -0.706157 -0.688825 -0.662186 -0.659309 -0.592739 -0.579759 -0.559058 -0.540470 -0.506904 -0.501874 -0.490906 -0.464985 -0.435839 -0.425341 -0.410177 -0.404055 -0.393003 -0.383400 -0.374257 -0.370710 -0.361664 -0.359839 -0.348249 -0.341887 -0.333884 -0.328304 -0.317657 -0.314418 -0.303918 -0.289578 -0.287598 -0.278926 -0.270920 -0.264204 -0.254332 -0.243717 -0.214855 -0.213889 -0.162270 -0.053737 -0.015922 -0.014520 0.044543 0.061652 0.078171 0.080194 0.095355 0.102257 0.107350 0.114093 0.127735 0.130730 0.139480 0.141904 0.145533 0.154580 0.155973 0.161740 0.170291 0.174709 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22.704186 22.711255 22.807904 31.488244 41.528431 41.574123 191.782912 121.095748 29.116510 29.117042 22.045822 15.956454 15.955754 15.959947 15.954175 15.953366 15.954533 15.957438 15.956869 15.958508 15.958659 15.958572 15.956440 18.391450 17.452531 17.459209 17.470570 2.461010 2.787622 1.899730 1.699523 1.421669 1.684736 1.507315 1.723794 1.632668 1.579209 1.624063 1.519282 1.725881 1.472331 1.407205 1.436510 1.460160 1.517725 1.226790 1.306847 1.265177 1.365643 1.813697 1.245204 1.226702 1.279862 1.320767 1.362962 1.226259 1.425687 1.473783 1.430252 1.411440 1.416126 1.505295 1.791254 1.295637 1.187849 1.422766 1.576265 2.265210 1.989411 2.089204 1.571176 2.101326 1.844900 1.715773 2.290195 2.308844 1.872337 1.602407 1.215416 1.154044 1.137130 1.054296 1.156767 0.963937 1.358986 1.501426 1.335937 1.621502 1.125432 1.071910 1.238934 1.254592 1.413519 1.406227 1.528593 1.316350 1.432900 1.294522 1.563755 1.541264 1.476461 1.364282 1.061422 1.297825 1.495040 1.356644 1.131782 1.484481 1.533113 1.291765 1.771472 1.581149 1.353328 1.898760 1.395521 1.747123 1.755273 1.537718 1.980650 1.956558 1.941371 1.865338 1.874954 1.858737 2.235975 2.146965 2.411776 2.407970 2.143612 2.829269 2.357437 1.881000 2.293872 1.808700 2.013428 2.331903 2.251718 2.673754 2.036831 2.000350 2.325661 2.176842 2.175783 2.577926 2.149792 2.225492 2.464358 2.484749 2.529258 2.489778 2.346632 2.363104 2.683911 2.904208 3.016788 2.992208 2.787726 2.856038 2.902729 2.852748 3.016393 2.916720 2.879506 2.964606 2.858054 2.939582 2.872327 2.817132 2.601168 2.719275 2.760239 2.829292 2.888221 2.644221 2.719535 3.107431 2.839698 2.822610 2.837407 3.130471 2.951471 2.747842 2.863321 3.056376 2.859288 2.874847 3.562860 5.058491 5.358159 13.840640 13.887658 13.866930 29.836047 57.410483 57.407103 57.419618 57.407528 57.399329 57.410148 57.386613 57.376281 57.389819 57.383451 57.400562 57.394282 80.071140 105.847965 105.840491 495.363928 1.065362581536D+03 PT1784.600S Mon Apr 9 21:45:27 2018 Mulliken 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74105 1.22733 0.97812 1.00656 1.08894 0.82892 1.79096 1.79862 1.80627 0.21177 0.21039 0.20970 0.60669 0.70768 0.79898 0.35800 0.57492 0.83288 1.13237 0.85936 0.94046 0.91110 0.98430 1.17730 1.25725 0.20694 0.41974 0.47964 1.13251 0.85919 0.97085 0.86697 1.28058 1.04095 1.06131 0.45101 0.22957 0.39016 1.15904 0.83134 0.81807 0.74546 0.99315 1.00460 1.15687 0.20463 0.21122 0.46992 1.17432 0.81425 0.72499 0.62439 0.85110 0.89656 0.89955 0.04571 0.17183 0.18260 1.17433 0.81426 0.72544 0.62415 0.87678 0.86543 0.90466 0.12308 0.09568 0.17633 1.17422 0.81416 0.71765 0.69495 0.92788 0.86796 0.89038 0.16032 0.14950 0.16313 1.17432 0.81424 0.72590 0.62366 0.89423 0.85530 0.89677 0.15346 0.05174 0.18352 1.17437 0.81384 0.75018 0.37989 0.87871 0.90291 0.80420 -0.09728 -0.27660 0.12539 1.17426 0.81420 0.72170 0.66177 0.85157 0.91320 0.90949 0.11405 0.15216 0.18007 1.17442 0.81385 0.72975 0.74943 0.90704 0.80186 0.85486 0.05401 0.01414 0.27587 1.17418 0.81397 0.73408 0.45185 0.89577 0.86055 0.90120 0.01660 -0.15324 0.22399 1.17443 0.81390 0.74566 0.64338 0.82687 0.90347 0.81175 0.03302 0.08636 0.22307 1.17462 0.81372 0.79637 0.25975 0.82742 0.86068 0.75402 0.05398 0.09238 0.15914 1.17445 0.81420 0.75010 0.59749 0.74690 0.89618 0.92730 0.06915 0.15385 0.12117 1.17424 0.81439 0.72814 0.67186 0.91293 0.92782 0.87553 0.19913 0.21849 0.13965 0.51262 0.28108 0.51509 0.28428 0.51494 0.28490 0.51322 0.30448 0.50699 0.21078 0.51055 0.29366 0.51501 0.28581 0.51280 0.27798 0.50852 0.27546 0.51359 0.27953 0.46871 0.14951 0.49319 0.19616 0.50969 0.24892 0.51683 0.27143 0.50738 0.27890 0.50929 0.27256 0.50803 0.23655 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 30 31 32 33 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.222230 -0.368469 -0.283096 -0.594294 -0.385305 -0.380136 -0.560153 -0.373133 0.544378 -0.492464 -0.375227 0.081065 -0.261914 0.207929 -0.250807 -0.662186 0.206298 0.200638 0.200167 0.182299 0.282232 0.195786 0.199177 0.209211 0.216021 0.206882 0.381789 0.310651 0.241390 0.211742 0.213725 0.218152 0.255419 0.00000 -4.86625118e-01 8.53924552e-01 3.66993661e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2369 2.1705 0.9328 2.6666 -83.8304 -100.4657 -102.8939 -5.4652 -5.7783 3.1608 11.8996 -4.7357 -7.1639 -5.4652 -5.7783 3.1608 -72.6098 -20.6733 -84.3544 -18.2450 -13.8046 -13.5467 -11.7981 -16.7680 -9.7486 -8.0733 -4128.5503 -1491.6893 -380.5096 15.6163 14.4628 -133.1316 -80.8229 70.3380 -140.4972 -966.5384 -796.6684 -308.1427 -42.0067 -12.7143 -30.7610 0 -1069.7990311 6.075E-9 6.945E-5 8.8470925,-3.5209106,-5.3261819,-4.0632791,-4.2960492,2.3499771 C01 [X(C12H17N1O2S1)] -0.4866251 0.8539246 0.3669937 @ -0.000092493 -0.000002398 0.000080289 -0.000005547 0.000143378 -0.000077291 -0.000048933 0.000124228 0.000064204 -0.000005344 -0.000115964 0.000129356 0.000005910 -0.000069269 0.000027532 0.000027410 -0.000020691 0.000017514 -0.000048531 -0.000104721 -0.000142770 0.000064771 -0.000014132 0.000025146 -0.000103220 -0.000098475 0.000057881 0.000001238 0.000056351 -0.000029885 0.000129674 0.000071022 -0.000072542 0.000006705 0.000027079 0.000039781 0.000160541 0.000156053 -0.000055750 -0.000117583 -0.000347934 -0.000002918 0.000072929 0.000006488 0.000031421 -0.000044599 0.000025376 0.000113559 -0.000037759 0.000014718 0.000036116 0.000012323 0.000019458 0.000050959 0.000019311 -0.000006755 -0.000047442 -0.000016083 0.000017625 -0.000054074 0.000065011 0.000083639 0.000009751 0.000032667 0.000038573 -0.000005588 -0.000010313 -0.000012031 0.000049501 -0.000032870 0.000018663 0.000044862 0.000026791 -0.000002937 -0.000024186 -0.000033775 -0.000008636 -0.000040369 0.000025582 0.000025547 -0.000088126 -0.000056158 0.000078880 -0.000006345 -0.000032131 -0.000035434 -0.000002468 -0.000006104 -0.000046119 -0.000009715 0.000001044 -0.000041538 -0.000040850 -0.000003779 0.000044639 -0.000026160 0.000043314 -0.000024684 -0.000051397 222.19889999999992 AuxInfo=1/0/N:16,15,6,5,8,7,10,9,11,12,13,14,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:33SOO1NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9s10;s9;s1s4s12;s2s3s12;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000292644 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:16,15,6,5,8,7,10,9,11,12,13,14,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:33SOO1NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9s10;s9;s1s4s12;s2s3s12;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4963.inp" -scrdir="/scratch/" chk=000292644-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 000292644 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000337 0.000093 0.025118 0.007037 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.728333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.9496466622 202 464 202 64 64 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 33 33 33 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 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,15,6,5,8,7,10,9,11,12,13,14,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:33SOO1NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9s10;s9;s1s4s12;s2s3s12;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.577689 0.000000 5.113752 2.334235 0.000000 2.748923 2.634771 4.344932 0.000000 4.835393 5.697753 4.099538 6.130368 0.000000 4.979662 6.905980 5.507800 6.861689 1.549311 0.000000 4.136882 4.588340 3.016590 5.136326 1.553925 2.624606 0.000000 4.019999 6.926963 6.014540 6.296352 2.626483 1.547510 3.277289 0.000000 2.668450 3.811458 3.072350 3.740862 2.587844 3.323407 1.523219 3.258984 0.000000 2.882957 6.268969 5.655822 5.346513 3.243959 2.606474 3.128666 1.553888 2.614113 0.000000 1.834899 4.782528 4.420812 3.918627 3.145304 3.244216 2.525797 2.565529 1.378576 1.508705 0.000000 2.671463 2.407541 2.449393 2.515850 3.785739 4.726213 2.660832 4.591776 1.473829 3.863753 2.391026 0.000000 1.801466 2.788861 3.721244 1.370752 4.845336 5.515415 3.862569 4.988304 2.407218 4.046541 2.579074 1.417848 0.000000 4.086351 1.437875 1.261369 3.084117 4.323245 5.564342 3.169070 5.738632 2.591264 5.177289 3.771476 1.460768 2.533373 0.000000 6.066490 1.490703 2.722334 3.997791 6.626621 7.973299 5.552575 8.182138 5.064232 7.617214 6.162998 3.772932 4.278983 2.482133 0.000000 6.734612 2.490758 3.303868 4.735270 7.338989 8.646165 6.072555 8.918426 5.684238 8.198529 6.785760 4.488453 5.009124 3.250069 1.531756 0.000000 4.737739 5.439180 4.071561 5.838385 1.108155 2.188074 2.184997 2.868832 2.756716 3.604076 3.303956 3.685968 4.647868 4.186660 6.369375 7.287736 0.000000 5.898776 6.222692 4.318646 7.002974 1.108704 2.163481 2.165942 3.543058 3.494711 4.253161 4.200630 4.572782 5.760910 4.829581 6.954168 7.599775 1.776397 0.000000 5.897036 7.738286 6.269016 7.757869 2.172615 1.109005 3.549039 2.168711 4.317800 3.536051 4.245897 5.653703 6.442176 6.409397 8.743976 9.494530 2.536669 2.416219 0.000000 5.419150 7.350149 5.831026 7.357226 2.176575 1.111200 2.839638 2.175666 3.701708 2.826237 3.621818 5.158742 5.988255 5.966155 8.385022 8.880341 3.096305 2.508142 1.775303 0.000000 4.795697 4.108659 2.148587 5.226519 2.181262 3.534077 1.101376 4.321620 2.144801 4.201948 3.409616 2.727614 4.109745 2.680974 4.835020 5.318156 2.599477 2.376232 4.316503 3.739020 0.000000 4.528082 5.270167 3.677711 5.729296 2.175638 2.764892 1.110873 3.474177 2.160262 3.140131 2.853762 3.345051 4.445968 3.877428 6.203121 6.488230 3.086415 2.575006 3.749552 2.527230 1.775530 0.000000 4.778104 8.008378 7.101561 7.232579 3.549588 2.169309 4.283371 1.108959 4.313529 2.170831 3.484145 5.650944 5.949758 6.830818 9.280518 9.990661 3.837016 4.320244 2.426745 2.508459 5.338190 4.316558 0.000000 3.889992 6.736275 6.022684 6.017646 2.870687 2.187110 3.639003 1.107561 3.405997 2.182066 2.750831 4.524022 4.801595 5.658431 7.999988 8.901018 2.668273 3.829034 2.532801 3.095665 4.572536 4.121600 1.781507 0.000000 3.579960 6.660158 5.850357 5.919500 3.483916 2.771458 3.186574 2.178292 2.980430 1.111439 2.153235 4.291896 4.613683 5.500841 7.942601 8.337765 4.128259 4.331566 3.753560 2.534451 4.247608 2.803983 2.556735 3.088785 0.000000 2.822511 6.862224 6.542760 5.528036 4.290033 3.528398 4.197740 2.180653 3.470911 1.106533 2.150280 4.512203 4.358697 5.918623 8.279678 8.875024 4.528714 5.312974 4.317848 3.747668 5.248433 4.205017 2.394169 2.579547 1.772284 0.000000 3.677609 1.878356 3.958234 1.025247 6.415640 7.333221 5.363947 6.946939 4.131367 6.079977 4.594964 2.715763 2.039720 2.755498 3.086022 3.868036 6.098018 7.178102 8.210213 7.826966 5.240265 6.000042 7.941837 6.665556 6.602436 6.381216 0.000000 2.881437 3.589124 5.359188 1.015898 6.881996 7.465539 5.955314 6.720623 4.490183 5.708072 4.400280 3.419023 2.092900 4.097970 4.871736 5.560049 6.569698 7.814491 8.350234 7.969651 6.146632 6.504757 7.571087 6.400254 6.322965 5.695299 1.786913 0.000000 6.481270 2.114701 2.371829 4.706669 6.243094 7.687175 5.325171 8.068912 5.100122 7.697573 6.315361 3.993621 4.759350 2.581744 1.103330 2.187401 5.946758 6.427921 8.362765 8.129235 4.479592 6.042154 9.176762 7.869967 8.026443 8.456178 3.883425 5.633606 0.000000 6.465704 2.056845 3.715759 4.100647 7.431851 8.751828 6.441017 8.848783 5.815029 8.288031 6.803092 4.437512 4.672648 3.313735 1.103081 2.198926 7.056449 7.811667 9.492904 9.242547 5.785523 7.154286 9.942175 8.559301 8.707694 8.864142 3.102053 4.833557 1.807958 0.000000 7.819393 3.444955 4.091940 5.739049 8.186835 9.553486 6.979886 9.907405 6.702596 9.249167 7.846404 5.531480 6.074911 4.220242 2.172658 1.106170 8.112500 8.349799 10.356306 9.787293 6.139996 7.398215 10.988232 9.872836 9.379597 9.951534 4.817471 6.530331 2.550452 2.541993 0.000000 6.573232 2.732216 4.009352 4.429879 7.858647 9.056895 6.509955 9.172932 5.917966 8.293442 6.863915 4.654858 4.898351 3.664475 2.186767 1.104074 7.833032 8.231867 9.970792 9.262715 5.893005 6.856310 10.216101 9.172306 8.420786 8.863288 3.588767 5.125821 3.106967 2.556497 1.790848 0.000000 6.624358 2.790360 2.837789 5.018674 6.774966 8.066641 5.448083 8.457716 5.257037 7.745598 6.421310 4.269032 5.012547 3.048562 2.177352 1.102415 6.870634 6.959467 8.930399 8.192744 4.654281 5.735319 9.508749 8.560001 7.763316 8.496976 4.298114 5.907219 2.508155 3.108187 1.789663 1.795250 0.000000 C12H17NO2S 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 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:16,15,6,5,8,7,10,9,11,12,13,14,4,3,2,1/CRV:8.3,9.3,10.3,11.3,12.3,14.1/rA:33SOO1NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s1s9s10;s9;s1s4s12;s2s3s12;s2;s15;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s4;s4;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7955008 0.2993733 0.2278349 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= 9045 NPrTT= 44937 LenC2= 8149 LenP2D= 26389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.60D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1069.38112689011 -1068.89327724333 0.487849646777 -1069.29936676780 -0.406089524467 -1069.12681376809 0.172552999707 -1069.77996366070 -0.653149892612 -1069.77174882865 0.008214832057 -1069.79617042352 -0.024421594871 -1069.79891874392 -0.002748320399 -1069.79901253229 -0.000093788373 -1069.79903432631 -0.000021794022 -1069.79903626537 -0.000001939061 -1069.79900525497 0.000031010400 -1069.79900507670 0.000000178269 -1069.79900534630 -0.000000269599 -1069.79900560039 -0.000000254091 -1069.79900564250 -0.000000042104 -1069.79900564464 -0.000000002149 -1069.79900564480 -0.000000000152 -1069.79900564478 0.000000000013 -1069.79900564480 -0.000000000013 -1069.79900564 20 1.065362583312e+03 -4.990253042842e+03 1.616141807222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 402653184 MDV= 192312641 LenX= 192312641 LenY= 192271396 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389139. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 4.16D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 2.12D+02 3.46D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 6.80D-01 7.29D-02. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 3.17D-04 1.33D-03. 60 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 3.74D-08 1.37D-05. 6 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 3.13D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 8.02D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 464 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.344 -2.864 175.631 -8.576 -3.442 98.656 339.967 -14.000 381.993 -29.357 -17.390 163.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1936.800S Mon Apr 9 21:53:40 2018 -88.10845 -18.79431 -18.74219 -14.02171 -10.01621 -9.98173 -9.95158 -9.91759 -9.91024 -9.90453 -9.90236 -9.88938 -9.88904 -9.88421 -9.88133 -9.87897 -7.71048 -5.73279 -5.72798 -5.72122 -0.98615 -0.91127 -0.86088 -0.78543 -0.72527 -0.70616 -0.68883 -0.66219 -0.65931 -0.59274 -0.57976 -0.55906 -0.54047 -0.50690 -0.50187 -0.49091 -0.46499 -0.43584 -0.42534 -0.41018 -0.40406 -0.39301 -0.38340 -0.37426 -0.37071 -0.36167 -0.35984 -0.34825 -0.34189 -0.33388 -0.32830 -0.31766 -0.31442 -0.30392 -0.28958 -0.28760 -0.27892 -0.27092 -0.26420 -0.25433 -0.24372 -0.21486 -0.21389 -0.16227 -0.05374 -0.01592 -0.01452 0.04454 0.06164 0.07817 0.08020 0.09534 0.10226 0.10735 0.11409 0.12774 0.13073 0.13948 0.14191 0.14552 0.15458 0.15597 0.16174 0.17029 0.17471 0.18302 0.18838 0.19697 0.20005 0.20278 0.20508 0.20780 0.22281 0.23114 0.23694 0.24570 0.25599 0.26252 0.27219 0.27670 0.27766 0.29046 0.29478 0.29917 0.31199 0.31574 0.31710 0.32371 0.32896 0.34297 0.36134 0.36497 0.37380 0.37632 0.38513 0.39504 0.40305 0.41261 0.41917 0.42624 0.43719 0.44467 0.45450 0.45903 0.47936 0.48069 0.49190 0.50694 0.51940 0.52675 0.53652 0.55248 0.55885 0.58349 0.58699 0.60211 0.62380 0.63245 0.64198 0.68717 0.73171 0.73895 0.74431 0.77616 0.78295 0.82039 0.84023 0.86655 0.87767 0.90543 0.90702 0.93466 0.95108 0.96242 0.98224 0.99346 1.00247 1.02738 1.03931 1.06103 1.07473 1.08981 1.10002 1.10293 1.11792 1.12171 1.12372 1.13982 1.16298 1.16543 1.18954 1.23557 1.24161 1.28888 1.30172 1.34006 1.35339 1.41321 1.44625 1.47298 1.71505 1.76630 5.10408 5.13364 5.26833 7.50866 22.34198 22.49131 22.52304 22.57025 22.60711 22.61120 22.62132 22.66579 22.68059 22.70419 22.71125 22.80790 31.48825 41.52842 41.57412 191.78291 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 30 31 32 33 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.222174 -0.368407 -0.283018 -0.594285 -0.385095 -0.380112 -0.560170 -0.373508 0.544339 -0.492139 -0.375247 0.080992 -0.261776 0.207813 -0.250800 -0.662195 0.206237 0.200588 0.200176 0.182292 0.282199 0.195759 0.199214 0.209301 0.215920 0.206847 0.381796 0.310632 0.241400 0.211746 0.213727 0.218159 0.255441 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 N C C C C C C C C C C C C 0.222174 -0.368407 -0.283018 0.098142 0.021730 0.002356 -0.082211 0.035006 0.544339 -0.069372 -0.375247 0.080992 -0.261776 0.207813 0.202346 0.025132 0.00000 4.78629699e-01 9.19229105e-01 -1.64193200e-01 2.12344256e+02 -2.86398226e+00 1.75631308e+02 -8.57628012e+00 -3.44205553e+00 9.86556513e+01 -10.1271 -6.2400 -0.0019 -0.0013 0.0021 5.7877 36.5096 43.9707 63.5682 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 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|A|A|A|A|A|A|A|A|A|A|A|A 36.4896 43.8870 63.5648 80.8552 98.6510 136.4276 148.5865 187.5605 204.3540 230.7432 248.9679 282.0610 309.5814 327.0151 340.1190 347.7021 353.3714 376.3088 382.0614 423.7171 459.5001 486.6396 491.1251 549.1901 560.0490 625.8934 656.3929 678.6568 695.5905 742.2335 760.9332 769.5602 812.0151 818.2021 821.3746 874.8467 893.0487 917.8019 953.5415 970.0064 1013.7335 1029.6514 1070.8902 1083.1220 1096.3382 1107.9379 1132.8630 1138.5292 1151.5580 1192.8843 1212.0490 1224.8654 1265.9517 1271.2205 1280.6465 1302.4109 1323.3210 1334.2600 1345.2504 1352.6699 1355.1639 1366.8205 1387.8218 1403.8344 1453.5624 1455.1834 1457.5476 1461.9067 1463.0746 1465.2309 1476.3945 1484.1082 1522.0678 1590.9641 1599.5046 1616.9205 2948.0887 2952.0414 2957.6305 2971.1670 2972.4824 2990.8812 3011.5790 3027.0299 3027.8992 3030.1315 3038.4017 3077.5004 3082.9560 3091.8444 3116.2836 3437.4441 3663.1276 3.4731 3.4152 3.4014 4.4820 4.6374 2.8643 4.1500 2.1285 2.0973 1.7596 3.6619 3.5555 3.3868 2.4770 2.8347 1.3521 2.8590 6.4808 2.9217 3.5442 2.4947 4.5231 3.0323 4.0389 4.3583 5.6084 1.2727 3.7417 2.9838 6.9007 2.8976 2.5625 1.5046 1.6325 2.3479 1.9384 2.7686 3.1463 2.1118 2.1507 2.5164 3.7736 2.1889 2.3793 2.1383 2.1581 2.4159 1.3769 1.6615 2.4862 1.2068 1.3380 1.1853 1.2621 1.1167 2.1451 1.4513 1.5500 1.3813 1.4145 1.4798 1.6639 1.2363 3.9960 1.0988 1.1065 1.0880 1.0456 1.0882 1.0901 1.0945 1.0515 2.3573 1.8127 7.0472 7.8942 1.0664 1.0612 1.0694 1.0630 1.0620 1.0363 1.0965 1.0937 1.0587 1.1015 1.1017 1.0909 1.0996 1.1022 1.1048 1.0521 1.0970 0.0027 0.0039 0.0081 0.0173 0.0266 0.0314 0.0540 0.0441 0.0516 0.0552 0.1337 0.1667 0.1912 0.1561 0.1932 0.0963 0.2103 0.5407 0.2513 0.3749 0.3103 0.6311 0.4309 0.7177 0.8054 1.2945 0.3231 1.0154 0.8506 2.2399 0.9885 0.8941 0.5845 0.6439 0.9333 0.8741 1.3010 1.5615 1.1313 1.1923 1.5236 2.3572 1.4790 1.6446 1.5143 1.5608 1.8268 1.0516 1.2981 2.0844 1.0446 1.1827 1.1192 1.2016 1.0791 2.1438 1.4974 1.6258 1.4729 1.5249 1.6012 1.8315 1.4030 4.6399 1.3679 1.3805 1.3619 1.3166 1.3725 1.3789 1.4056 1.3645 3.2177 2.7034 10.6228 12.1601 5.4605 5.4487 5.5116 5.5287 5.5288 5.4618 5.8592 5.9046 5.7188 5.9587 5.9925 6.0875 6.1578 6.2080 6.3215 7.3246 8.6727 1.4644 1.7137 0.6519 0.9797 0.2925 1.8735 1.4897 2.3272 3.1120 1.6815 1.1888 4.6201 3.7904 6.7527 20.4551 106.2158 14.6294 6.9814 4.1105 3.1515 2.3658 5.5426 0.2787 3.8070 41.9018 0.5694 83.5109 8.4603 5.8969 16.6239 1.7719 48.7301 9.9536 5.8568 4.3829 0.7770 15.1995 46.1867 30.6874 18.8703 2.7591 333.5379 9.9498 30.8574 14.9107 21.5205 6.0162 0.3599 11.5611 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