Gaussian 09 GINC-KIMIK2034 CBGUSER 000074562 EM64L-G09RevD.01 6-Jun-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 296.2111999999998 0 1 AuxInfo=1/0/N:14,15,18,19,12,13,8,9,10,11,16,17,20,21,2,3,4,6,5,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31SOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s1;;;s8s10;s9s11;s8;s9;s2s10;s3s11;s14s16;s15s17;s4s6s10;s5s7s11;s12;s13;s14;s15;s18;s19;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22373.inp" -scrdir="/scratch/" chk=000074562.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074562 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 18 19 8 9 16 28 17 29 20 30 21 31 20 21 12 14 13 15 12 16 20 13 17 21 22 23 18 24 19 25 18 19 26 27 1.7822 1.7868 1.3629 0.9704 1.3628 0.9726 1.3604 0.981 1.3603 0.981 1.2341 1.2342 1.3949 1.3947 1.3926 1.3926 1.3949 1.3948 1.4565 1.3949 1.3948 1.4566 1.0878 1.0876 1.3949 1.0873 1.3949 1.0871 1.3949 1.3948 1.0866 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 20 21 1 1 12 1 1 13 12 12 16 13 13 17 8 8 10 9 9 11 8 8 18 9 9 19 2 2 10 3 3 11 14 14 16 15 15 17 4 4 6 5 5 7 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 28 29 30 31 12 14 14 13 15 15 16 20 20 17 21 21 10 22 22 11 23 23 18 24 24 19 25 25 10 18 18 11 19 19 16 26 26 17 27 27 6 10 10 7 11 11 101.2719 110.6624 109.0793 111.8568 111.8546 120.0187 119.9776 120.0037 119.8624 119.8099 120.3277 120.0058 119.1671 120.8271 120.0072 119.1661 120.8266 119.993 119.564 120.4305 119.8315 119.6823 120.4737 120.0029 121.0463 118.9508 119.8351 121.1549 119.01 120.9213 119.0831 119.9956 120.9167 119.0882 119.995 119.999 119.6328 120.3683 120.0035 119.2018 120.7947 122.2617 112.3981 125.3402 122.2711 112.396 125.3329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 28 28 29 29 30 30 31 31 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 16 16 20 20 12 12 20 20 12 12 16 16 17 17 21 21 13 13 21 21 13 13 17 17 8 8 24 24 9 9 25 25 2 2 10 10 3 3 11 11 1 1 1 1 2 2 3 3 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 16 16 17 17 20 20 21 21 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 16 16 16 16 20 20 20 20 13 13 13 13 17 17 17 17 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 12 14 13 15 10 18 11 19 6 10 7 11 10 22 10 22 18 24 18 24 11 23 11 23 19 25 19 25 8 22 8 22 2 18 2 18 4 6 4 6 9 23 9 23 3 19 3 19 5 7 5 7 16 26 16 26 17 27 17 27 14 26 14 26 15 27 15 27 -60.074 119.9941 -60.0671 120.0028 3.2041 -176.8288 -179.9958 -0.015 0.0062 -179.9461 -0.0051 -179.9463 -179.9226 -1.2056 0.0093 178.7263 179.9257 -0.0991 -0.0062 179.969 -179.929 -1.2096 0.0007 178.7201 179.9337 -0.1037 0.004 179.9666 -0.0062 -178.7119 179.899 1.1933 179.9667 0.0 0.0631 -179.9036 29.9426 -150.008 -150.153 29.8964 0.0036 -178.7055 179.8992 1.1901 179.968 -0.0127 0.0742 -179.9065 29.9398 -149.9993 -150.1655 29.8955 0.0 179.9913 -179.9757 0.0156 -0.013 179.9959 -179.9764 0.0326 -179.9642 0.0445 0.0032 -179.9881 -179.9637 0.0272 0.0174 -179.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 186 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9695 LenP2D= 30942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00419 0.00582 0.01146 0.01809 0.01890 0.01911 0.01920 0.01995 0.02118 0.02135 0.02156 0.02157 0.02157 0.02160 0.02161 0.02164 0.02167 0.02170 0.02174 0.02179 0.02184 0.02208 0.02214 0.02335 0.05310 0.05844 0.07408 0.13481 0.14975 0.15801 0.15998 0.15999 0.16020 0.16025 0.16068 0.16302 0.16876 0.20815 0.22270 0.22468 0.23187 0.23422 0.23668 0.24293 0.24697 0.24793 0.24924 0.25009 0.25093 0.25231 0.25984 0.26739 0.27261 0.28147 0.29927 0.35030 0.35110 0.35126 0.35151 0.35195 0.35213 0.36556 0.37983 0.39369 0.42364 0.42595 0.43341 0.44279 0.45134 0.46044 0.46450 0.46509 0.46629 0.46997 0.48324 0.49309 0.51179 0.51746 0.51779 0.52655 0.52857 0.53767 0.60485 0.68647 0.86308 0.89121 RFO step: Lambda=-2.75173904D-08. 1 2 3 0.00228037 0.00000230 0.00000000 0.00000085 0.00000002 0.00000002 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 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.48615 3.48278 2.60313 1.92624 2.63199 1.87343 2.62067 1.87982 2.67613 1.87891 2.41461 2.36409 2.64997 2.69047 2.65929 2.67445 2.68769 2.71939 2.76744 2.68502 2.70279 2.81180 2.06649 2.06448 2.65243 2.06964 2.65866 2.06845 2.67961 2.68056 2.06586 2.07419 1.79031 1.89283 1.92877 1.90666 1.88248 2.14073 2.04961 2.09138 2.13042 2.06155 2.08906 2.09375 2.12851 2.06086 2.06866 2.08593 2.12855 2.09613 2.11644 2.07057 2.11848 2.10647 2.05821 2.10861 2.08653 2.08801 2.09187 2.09589 2.09542 2.14117 2.06234 2.07967 2.08027 2.11289 2.09002 2.09652 2.11878 2.06779 2.10795 2.08757 2.08759 2.10493 2.01379 2.16446 2.10483 1.93928 2.23907 -0.71585 2.48409 -0.86851 2.34381 -0.00039 -3.13673 -3.13440 0.00824 -0.00688 3.13458 0.00081 3.13942 -3.09872 0.05334 -0.01682 3.13524 3.08046 -0.06888 -0.00452 3.12933 -3.08735 0.06194 -0.01757 3.13173 3.06751 -0.07880 -0.00509 3.13179 0.02575 -3.12604 -3.12766 0.00373 3.13347 -0.01343 0.00323 3.13952 0.00718 -3.13455 3.13717 -0.00455 0.02671 -3.12237 -3.12594 0.00815 3.12907 -0.01355 -0.00117 3.13939 -0.00931 3.12901 3.12082 -0.02404 0.01681 -3.14040 -3.11703 0.00894 0.01804 -3.13715 -3.11884 0.00916 3.12883 0.00241 -0.00770 -3.13412 3.13202 0.00402 -0.00852 -3.13652 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 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 0.00000 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 0.00000 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 -0.00005 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00029 0.00027 0.00078 0.00071 0.00007 -0.00002 -0.00006 -0.00005 -0.00005 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00004 0.00004 0.00003 0.00003 0.00003 -0.00005 -0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00003 -0.00006 0.00003 0.00003 0.00008 0.00003 0.00009 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00003 0.00005 0.00005 0.00007 0.00003 0.00005 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00007 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00008 0.00002 0.00005 0.00004 0.00016 -0.00013 -0.00002 -0.00015 0.00016 -0.00001 0.00003 0.00002 -0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00004 0.00001 0.00002 0.00005 -0.00007 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00004 0.00245 0.00225 -0.00128 -0.00118 -0.00010 0.00008 0.00043 0.00046 0.00002 0.00000 -0.00002 0.00000 -0.00014 -0.00020 0.00006 0.00000 0.00019 0.00017 -0.00001 -0.00003 0.00008 0.00009 -0.00001 -0.00001 -0.00012 -0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00003 0.00009 0.00014 -0.00004 0.00008 -0.00010 -0.00012 -0.00014 -0.00006 -0.00008 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00031 -0.00029 -0.00033 -0.00030 -0.00006 -0.00002 -0.00004 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00009 -0.00013 0.00008 0.00004 -0.00004 -0.00006 -0.00001 -0.00003 -0.00003 -0.00011 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00005 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00007 -0.00002 0.00003 0.00000 0.00016 -0.00013 -0.00003 -0.00009 0.00011 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00000 0.00002 0.00004 -0.00007 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00274 0.00252 -0.00050 -0.00047 -0.00003 0.00007 0.00037 0.00041 -0.00003 0.00000 -0.00001 0.00002 -0.00016 -0.00020 0.00006 0.00002 0.00017 0.00017 -0.00005 -0.00005 0.00005 0.00004 0.00003 0.00002 -0.00009 -0.00003 -0.00006 0.00000 -0.00003 0.00000 0.00003 0.00007 0.00009 -0.00001 0.00003 -0.00007 -0.00009 -0.00006 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00028 -0.00026 -0.00027 -0.00025 0.00001 0.00002 0.00001 0.00002 0.00005 0.00005 -0.00001 0.00000 -0.00008 -0.00008 0.00002 0.00001 -0.00005 -0.00006 -0.00001 -0.00002 3.48613 3.48268 2.60311 1.92625 2.63197 1.87344 2.62064 1.87983 2.67615 1.87892 2.41466 2.36410 2.64996 2.69049 2.65929 2.67447 2.68770 2.71939 2.76745 2.68499 2.70283 2.81179 2.06649 2.06450 2.65242 2.06965 2.65868 2.06845 2.67961 2.68057 2.06586 2.07421 1.79026 1.89276 1.92875 1.90669 1.88249 2.14089 2.04948 2.09135 2.13033 2.06166 2.08904 2.09378 2.12850 2.06085 2.06864 2.08594 2.12855 2.09613 2.11647 2.07055 2.11852 2.10643 2.05821 2.10864 2.08658 2.08795 2.09186 2.09593 2.09539 2.14118 2.06235 2.07964 2.08029 2.11288 2.09001 2.09652 2.11875 2.06781 2.10796 2.08754 2.08761 2.10490 2.01383 2.16445 2.10483 1.93927 2.23908 -0.71310 2.48661 -0.86900 2.34334 -0.00042 -3.13666 -3.13403 0.00865 -0.00691 3.13458 0.00081 3.13944 -3.09888 0.05314 -0.01676 3.13527 3.08063 -0.06871 -0.00457 3.12928 -3.08730 0.06198 -0.01754 3.13174 3.06743 -0.07883 -0.00514 3.13179 0.02571 -3.12604 -3.12763 0.00381 3.13356 -0.01344 0.00326 3.13945 0.00709 -3.13461 3.13714 -0.00455 0.02672 -3.12236 -3.12593 0.00818 3.12910 -0.01356 -0.00115 3.13937 -0.00959 3.12875 3.12055 -0.02429 0.01683 -3.14038 -3.11701 0.00896 0.01808 -3.13709 -3.11885 0.00916 3.12876 0.00233 -0.00768 -3.13411 3.13197 0.00396 -0.00854 -3.13654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000010 0.008338 0.002280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.673319e-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 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 10 11 11 11 12 13 14 14 15 15 16 17 18 19 8 9 16 28 17 29 20 30 21 31 20 21 12 14 13 15 12 16 20 13 17 21 22 23 18 24 19 25 18 19 26 27 1.8448 1.843 1.3775 1.0193 1.3928 0.9914 1.3868 0.9948 1.4161 0.9943 1.2778 1.251 1.4023 1.4237 1.4072 1.4153 1.4223 1.439 1.4645 1.4209 1.4303 1.4879 1.0935 1.0925 1.4036 1.0952 1.4069 1.0946 1.418 1.4185 1.0932 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 20 21 1 1 12 1 1 13 12 12 16 13 13 17 8 8 10 9 9 11 8 8 18 9 9 19 2 2 10 3 3 11 14 14 16 15 15 17 4 4 6 5 5 7 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 28 29 30 31 12 14 14 13 15 15 16 20 20 17 21 21 10 22 22 11 23 23 18 24 24 19 25 25 10 18 18 11 19 19 16 26 26 17 27 27 6 10 10 7 11 11 102.5771 108.4512 110.5104 109.2433 107.8584 122.6548 117.4339 119.8273 122.0641 118.1183 119.6943 119.9631 121.9547 118.0788 118.5253 119.5149 121.9567 120.0993 121.2632 118.6349 121.38 120.6917 117.927 120.8147 119.5496 119.6342 119.8552 120.0857 120.0586 122.6797 118.1635 119.1561 119.1908 121.0599 119.7493 120.1216 121.3971 118.4755 120.7764 119.6087 119.6104 120.6035 115.3819 124.0147 120.5977 111.1126 128.2894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 28 28 29 29 30 30 31 31 1 1 14 14 1 1 12 12 1 1 15 15 1 1 13 13 16 16 20 20 12 12 20 20 12 12 16 16 17 17 21 21 13 13 21 21 13 13 17 17 8 8 24 24 9 9 25 25 2 2 10 10 3 3 11 1 1 1 1 2 2 3 3 4 4 5 5 8 8 8 8 8 8 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-179.7453 -178.6964 0.525 179.269 0.1381 -0.4409 -179.5718 179.4514 0.2301 -0.4882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2111999999998 AuxInfo=1/0/N:14,15,18,19,12,13,8,9,10,11,16,17,20,21,2,3,4,6,5,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31SOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s1;;;s8s10;s9s11;s8;s9;s2s10;s3s11;s14s16;s15s17;s4s6s10;s5s7s11;s12;s13;s14;s15;s18;s19;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.934610 0.000000 5.934690 9.197269 0.000000 5.243748 4.092075 6.735991 0.000000 5.243750 6.736084 4.091923 6.226627 0.000000 6.312099 2.756436 8.829512 2.272959 7.542445 0.000000 6.312168 8.829618 2.756269 7.542420 2.272977 9.236373 0.000000 1.782151 4.152479 6.525976 4.100856 5.044978 4.766882 6.622738 0.000000 1.786814 6.528024 4.147896 5.045283 4.098342 6.624103 4.763032 2.759283 0.000000 4.058598 2.399248 7.333450 2.341439 5.756354 2.392497 7.524008 2.415967 4.501776 0.000000 4.058674 7.333432 2.399208 5.756255 2.341328 7.523902 2.392488 4.499787 2.411940 5.633109 0.000000 2.758451 3.667412 6.450989 2.730968 5.323817 3.570010 6.860602 1.394882 3.228371 1.394934 4.731347 0.000000 2.758582 6.451028 3.667352 5.323828 2.730841 6.860600 3.569949 3.226044 1.392551 4.731418 1.394886 3.716183 0.000000 2.757776 3.652975 7.464642 4.919217 5.229817 5.067610 7.084665 1.394742 3.827066 2.789652 5.239633 2.415932 3.947009 0.000000 2.757910 7.464781 3.652951 5.229922 4.919159 7.084740 5.067525 3.823795 1.392605 5.239769 2.789640 3.947089 2.415989 5.053319 0.000000 4.571893 1.362855 8.180075 3.586683 5.919118 2.946423 7.933733 2.789743 5.224918 1.394787 6.240102 2.416040 5.249659 2.416028 6.194427 0.000000 4.571987 8.180171 1.362839 5.919125 3.586639 7.933728 2.946361 5.222649 2.785174 6.240199 1.394819 5.249679 2.416043 6.194355 2.415984 7.073576 0.000000 4.058116 2.377269 8.239177 4.714138 5.669475 4.319772 7.728793 2.415902 4.948696 2.415923 6.066240 2.789755 4.914737 1.394860 6.116464 1.394943 7.053377 0.000000 4.058222 8.239210 2.377225 5.669445 4.713985 7.728740 4.319610 4.945868 2.412003 6.066279 2.415850 4.914727 2.789726 6.116373 1.394855 7.053331 1.394835 7.074915 0.000000 5.212397 2.842667 7.664869 1.360447 6.504050 1.234136 8.126096 3.741876 5.407648 1.456519 6.326248 2.459200 5.658244 4.246068 5.869250 2.479716 6.726197 3.755441 6.515572 0.000000 5.212505 7.664872 2.842605 6.503972 1.360311 8.126019 1.234179 5.406423 3.738406 6.326289 1.456555 5.658217 2.459178 5.869143 4.246093 6.726124 2.479769 6.515560 3.755388 7.001645 0.000000 2.885705 4.554843 5.980448 2.446322 5.591507 3.833125 6.824101 2.150891 3.029277 2.160158 4.594550 1.087805 3.750852 3.398694 3.362223 3.404636 4.821761 3.877390 4.283134 2.676748 5.687308 0.000000 2.885009 5.980237 4.555031 5.591238 2.446980 6.823798 3.833757 3.026915 2.149910 4.594215 2.160417 3.750294 1.087620 3.361603 3.398295 4.821406 3.404754 4.282760 3.877172 5.686997 2.677381 4.085316 0.000000 2.911056 4.518890 7.803601 5.979207 5.418702 6.135079 7.213285 2.166016 4.099880 3.876789 5.489473 3.408191 4.153522 1.087268 5.402717 3.394174 6.522608 2.143833 6.486222 5.333260 6.049258 4.305174 3.430297 0.000000 2.910127 7.802954 4.519339 5.418472 5.978829 7.212820 6.135021 4.095471 2.165108 5.488863 3.876654 4.152806 3.407756 5.401746 1.087131 6.521859 3.394393 6.485381 2.144355 6.048806 5.333158 3.430248 4.304041 5.764694 0.000000 4.908425 2.619051 9.071584 5.676179 6.149064 5.022581 8.297025 3.398143 5.843264 3.403141 6.825746 3.876386 5.688612 2.150652 7.077362 2.158547 7.910151 1.086648 8.019846 4.635492 7.120162 4.963995 4.917778 2.458452 7.476545 0.000000 4.904008 9.069667 2.626412 6.147081 5.679436 8.294524 5.028100 5.836878 3.391842 6.823076 3.406000 5.685176 3.876405 7.074297 2.146112 7.907737 2.163034 8.017352 1.086755 7.117769 4.639778 4.914109 4.963803 7.474456 2.452287 8.994453 0.000000 6.352925 0.970352 9.209075 3.578347 7.023946 1.974599 9.026548 4.594510 6.802704 2.439812 7.533766 3.826462 6.763626 4.346178 7.600698 1.931900 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7.942722 4.602710 6.246972 5.365444 8.467141 3.595007 9.771644 0.000000 6.481077 10.521356 0.991374 7.459065 5.268196 9.526670 3.717631 7.338956 4.675183 8.195738 3.268377 7.100078 4.422172 8.619947 3.888946 9.378085 1.972375 9.551403 2.488564 8.393891 3.882043 6.259127 5.378419 9.007225 4.597750 10.550645 2.299612 10.424115 0.000000 6.433723 4.733779 7.455197 0.994760 6.508091 2.370607 7.237637 5.202171 6.075955 3.256480 6.266573 3.801187 5.931116 6.000123 6.557371 4.440275 6.746335 5.693724 6.880777 1.955016 6.595923 3.417294 5.905506 7.079951 6.967632 6.597725 7.510127 3.994253 7.922891 0.000000 6.236366 7.518076 4.809750 6.470874 0.994275 7.285785 2.361443 5.957570 5.097168 6.215209 3.247104 5.813899 3.690814 6.502176 5.957666 6.757938 4.492882 6.888154 5.705418 6.570429 1.964090 5.742193 3.228646 6.908458 7.028463 7.550369 6.652437 7.570249 5.800973 6.979668 0.000000 0.4145498 0.1599735 0.1416514 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= 226 227 227 227 227 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11325 NPrTT= 58440 LenC2= 9614 LenP2D= 30529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 230 230 230 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1387.18963337594 -1387.13653892195 0.053094453984 -1387.42153454021 -0.284995618255 -1387.49731346021 -0.075778919999 -1387.60280899077 -0.105495530558 -1387.60651906569 -0.003710074927 -1387.60746588264 -0.000946816949 -1387.60767382134 -0.000207938698 -1387.60770534255 -0.000031521212 -1387.60770873975 -0.000003397199 -1387.60754638670 0.000162353048 -1387.60754647880 -0.000000092096 -1387.60754659995 -0.000000121147 -1387.60754684138 -0.000000241432 -1387.60754686092 -0.000000019545 -1387.60754686150 -0.000000000577 -1387.60754686161 -0.000000000113 -1387.60754686166 -0.000000000051 -1387.60754686 18 1.383622907675e+03 -6.722710061636e+03 2.221612507304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20783651e-01 -1.18935848e+00 1.50633912e-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 16 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001255735 -0.000585430 -0.038620175 -0.007961735 0.029435705 -0.001710294 0.012052494 0.010717755 0.019589685 0.023058299 -0.011210881 -0.000840245 -0.031745719 0.013500591 0.000437607 -0.041499320 -0.000554420 0.023757810 0.028118612 0.006571903 0.013498551 -0.000497668 -0.005369730 0.006769636 -0.002517236 0.002531997 0.002396299 0.012626743 -0.016168699 0.000455318 -0.006638333 0.010978189 0.004534087 0.008664140 -0.003104163 -0.007451339 -0.004314371 0.002194906 -0.004802928 -0.005219491 0.011131319 -0.001939421 0.003788133 -0.012943391 -0.003989330 -0.010373586 0.007548958 0.001111230 0.003539653 -0.010580780 -0.007015679 -0.002496483 0.013088754 -0.006142023 -0.005074054 -0.006643978 -0.010150455 0.018607096 0.006092301 -0.014475774 0.009847436 -0.008020237 -0.002685155 0.001420798 -0.003081617 0.002552747 -0.001039997 0.003124135 0.003235079 0.003224380 0.002309363 -0.003569161 -0.003626071 -0.002093805 -0.003814527 -0.003908575 0.003080533 0.002514939 0.003923537 -0.006368779 0.000723228 -0.011846461 -0.019487174 0.012191867 0.008133138 -0.014746428 0.000915385 -0.005278100 -0.008172221 0.006527716 0.005777006 0.006825326 0.005995324 0.041499320 0.011520610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1387.63899838117 -1387.63900954214 -0.000011160976 -1387.63900923761 0.000000304532 -1387.63900963862 -0.000000401009 -1387.63900964708 -0.000000008460 -1387.63900965444 -0.000000007359 -1387.63900965472 -0.000000000279 -1387.63900965476 -0.000000000044 -1387.63900965478 -0.000000000018 -1387.63900965 9 1.382086975847e+03 -6.655208762147e+03 2.188797721535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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 V V V V V V V V V V V V V V V V V V V V V -88.104661 -18.832583 -18.813973 -18.806137 -18.793841 -18.790620 -18.763426 -10.061313 -10.039462 -9.999968 -9.993988 -9.953891 -9.952940 -9.945988 -9.945661 -9.939038 -9.935738 -9.935371 -9.934639 -9.932778 -9.924622 -7.705947 -5.729505 -5.724104 -5.714847 -1.040829 -1.012754 -0.996597 -0.984745 -0.952322 -0.931504 -0.813192 -0.803857 -0.745002 -0.724607 -0.719516 -0.696300 -0.646802 -0.626919 -0.616395 -0.591641 -0.581751 -0.555234 -0.533844 -0.513650 -0.504302 -0.479630 -0.468652 -0.455254 -0.444538 -0.441971 -0.425089 -0.423375 -0.413389 -0.408838 -0.406562 -0.404132 -0.399631 -0.371586 -0.370494 -0.364357 -0.357166 -0.350877 -0.347202 -0.338230 -0.327234 -0.322631 -0.319338 -0.315677 -0.297951 -0.295815 -0.272715 -0.257348 -0.256793 -0.254204 -0.246986 -0.227478 -0.224010 -0.191151 -0.106993 -0.095967 -0.060115 -0.051970 -0.017250 -0.012677 0.010981 0.015847 0.021397 0.025856 0.042114 0.077235 0.086567 0.091896 0.100314 0.113149 0.127863 0.129891 0.135078 0.141271 0.145396 0.152863 0.158321 0.163731 0.187911 0.191298 0.198669 0.200406 0.221438 0.231830 0.233044 0.240035 0.248915 0.252294 0.255557 0.268036 0.277611 0.285326 0.286517 0.292541 0.304187 0.324477 0.328768 0.329490 0.339145 0.343069 0.351204 0.353939 0.361333 0.368706 0.368897 0.373357 0.374511 0.379533 0.385577 0.386662 0.398593 0.402445 0.406210 0.412627 0.420178 0.434570 0.440758 0.445571 0.451452 0.454601 0.458203 0.478839 0.486698 0.494998 0.505813 0.518354 0.521341 0.543765 0.561214 0.581449 0.586200 0.600486 0.603750 0.613452 0.625149 0.631184 0.642125 0.656180 0.661171 0.677330 0.688581 0.696318 0.706835 0.719958 0.724876 0.741766 0.746654 0.765086 0.768301 0.780143 0.784456 0.798845 0.811049 0.826642 0.835199 0.859123 0.864558 0.883773 0.920893 0.932807 0.940729 0.949013 0.954314 0.961656 0.976598 0.998607 1.025890 1.035103 1.044085 1.074718 1.092788 1.111461 1.128397 1.137053 1.144706 1.152115 1.171185 1.181389 1.301328 1.353716 1.434092 1.451646 1.565863 1.591540 1.700065 1.713589 1.726335 1.737143 5.135344 5.149919 5.257638 7.490547 22.220837 22.257302 22.465511 22.478829 22.538035 22.544471 22.561174 22.576342 22.641707 22.651571 22.670232 22.682544 22.758097 22.759738 41.441068 41.459642 41.502303 41.519200 41.528875 41.547730 191.756549 121.095995 29.115943 29.116242 29.116398 29.115952 29.117398 29.116815 15.956775 15.957028 15.956323 15.956204 15.955341 15.955485 15.953072 15.953775 15.954995 15.955189 15.954427 15.953741 15.953511 15.954331 18.392509 17.451925 17.460604 17.473006 2.489779 2.493007 2.584630 2.547755 2.859371 2.858367 1.584564 1.574993 1.875575 1.665461 1.656463 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2.084358 2.349568 2.476985 2.060351 1.947950 2.438035 2.721789 2.641076 2.807738 2.724887 3.033169 2.893901 2.590762 2.644622 2.571490 2.180056 2.613675 2.609096 2.592496 2.529884 2.598143 2.579942 2.498379 2.412471 2.507678 2.557046 2.484272 2.480066 2.544816 2.909997 2.596411 3.022916 2.765047 2.728154 2.873796 2.540074 2.742197 2.988400 2.921028 3.018036 2.846802 2.988449 2.884513 2.766282 3.027764 2.806676 2.980561 3.018288 2.973481 3.010198 2.952574 2.896359 2.883771 2.907030 2.725613 2.930846 2.713100 2.861520 2.980741 2.942548 4.852595 4.791123 5.196485 5.061665 5.200785 5.116691 13.843128 13.874233 13.871401 29.811626 57.411099 57.408307 57.403922 57.404487 57.406249 57.405587 57.401750 57.404410 57.395040 57.395829 57.396556 57.397283 57.383192 57.383580 105.853205 105.853368 105.845997 105.841226 105.845777 105.841381 495.330249 1.382086975847D+03 PT4490.500S Tue Jun 6 15:42:25 2017 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74105 1.22734 0.97808 1.00710 1.07868 0.85789 1.78928 1.81048 1.79565 0.21206 0.20873 0.21154 0.58659 0.85750 0.66209 0.32223 0.86849 0.53947 1.13229 0.85944 0.94806 0.89702 1.11802 1.22580 1.11571 0.35965 0.43098 0.31151 1.13234 0.85937 0.95472 0.89767 1.09433 1.14728 1.20627 0.32154 0.34063 0.42265 1.13234 0.85939 0.95285 0.89034 1.20163 1.10519 1.14601 0.43114 0.33342 0.36748 1.13236 0.85939 0.95167 0.89504 1.20108 1.08490 1.15759 0.44666 0.33056 0.39512 1.13250 0.85923 0.96502 0.88227 1.05703 1.19110 1.13624 0.29003 0.44592 0.36936 1.13256 0.85911 0.97950 0.85597 1.06413 1.20930 1.09482 0.29813 0.42065 0.30063 1.17440 0.81402 0.73822 0.63221 0.83625 0.88222 0.86154 0.10958 0.10531 0.06221 1.17439 0.81402 0.73701 0.63186 0.83559 0.88426 0.86213 0.12949 0.09776 0.06255 1.17423 0.81400 0.74548 0.43275 0.90121 0.87380 0.87362 -0.03697 0.04485 0.06508 1.17428 0.81396 0.74918 0.44790 0.88691 0.86864 0.87236 -0.01788 0.01633 0.03091 1.17437 0.81393 0.75279 0.56059 0.87160 0.87632 0.86345 0.09567 0.20230 0.02223 1.17440 0.81390 0.75498 0.56326 0.85607 0.88935 0.85951 0.09982 0.21256 -0.01066 1.17443 0.81406 0.75843 0.53669 0.86620 0.85062 0.88119 0.02292 0.11865 0.20562 1.17442 0.81405 0.75807 0.53301 0.85627 0.86145 0.88326 0.04626 0.11611 0.20086 1.17447 0.81390 0.77553 0.34604 0.78767 0.87682 0.85659 0.07567 0.08929 0.06281 1.17446 0.81387 0.77461 0.35738 0.78401 0.89154 0.84653 0.05471 0.04865 0.08881 1.17434 0.81411 0.75221 0.53112 0.89162 0.87855 0.86004 0.13241 0.19206 0.09413 1.17432 0.81414 0.74641 0.52756 0.88534 0.88270 0.86948 0.19029 0.18580 0.09616 1.17462 0.81385 0.80471 0.22502 0.78804 0.79201 0.86508 0.10648 0.11411 0.14614 1.17463 0.81386 0.80363 0.24520 0.78365 0.79281 0.86495 0.12210 0.14359 0.14835 0.50911 0.19230 0.50782 0.17687 0.51284 0.22985 0.51271 0.22729 0.50955 0.22677 0.51191 0.26142 0.44656 0.16387 0.48353 0.15666 0.46924 0.13646 0.47235 0.14212 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 S O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.245752 -0.398464 -0.376806 -0.419787 -0.454375 -0.328690 -0.214806 -0.215963 -0.229049 0.111971 0.157413 -0.233252 -0.213179 -0.228805 -0.243762 0.141206 0.165429 -0.320589 -0.372198 0.169937 0.107226 0.298588 0.315316 0.257311 0.260002 0.263685 0.226675 0.389569 0.359810 0.394308 0.385526 0.00000 5.15427727e-01 -1.12415226e+00 -5.80344341e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3101 -2.8573 -1.4751 3.4722 -139.1341 -110.0589 -127.8889 -9.8188 -8.7150 -1.0002 -13.4401 15.6351 -2.1949 -9.8188 -8.7150 -1.0002 84.8989 -16.5770 53.1140 41.0730 -83.2794 -68.6087 -27.5516 1.3815 30.6892 39.0452 -7026.1207 -1020.2533 -2081.3115 -19.0509 -189.3995 254.4839 4.8282 -66.2605 8.1784 -1055.2763 -1632.7672 -401.1054 -18.9866 16.0510 104.9865 0 -1387.6390097 5.415E-9 1.631E-5 -9.9924158,11.6242975,-1.6318817,-7.3000626,-6.4794197,-0.743606 C01 [X(C14H10O6S1)] 0.5154277 -1.1241523 -0.5803443 @ 0.000013110 0.000036517 0.000002320 -0.000008759 0.000029341 -0.000002724 -0.000019957 -0.000000609 0.000011661 -0.000015148 0.000021564 0.000002245 -0.000009290 -0.000007098 -0.000012998 -0.000029566 0.000011141 0.000025098 0.000020162 -0.000011427 0.000015236 0.000031652 -0.000057175 0.000020511 -0.000042992 0.000014938 -0.000011001 0.000016460 0.000013350 -0.000015240 -0.000015597 0.000015447 0.000003111 -0.000007253 0.000030827 -0.000006768 0.000019119 -0.000027921 -0.000011705 -0.000012673 0.000010301 -0.000000994 0.000022676 -0.000028825 0.000012699 -0.000010002 -0.000005305 0.000012323 0.000012008 -0.000016018 0.000001646 0.000011720 0.000013753 -0.000012169 -0.000015307 -0.000007612 -0.000009100 0.000036786 -0.000013001 -0.000020987 -0.000010995 -0.000016221 -0.000021284 -0.000002195 0.000000131 0.000005825 -0.000005202 0.000003437 0.000006412 0.000003131 0.000012384 -0.000001650 -0.000005320 -0.000002614 0.000001089 0.000008589 0.000011922 -0.000002416 -0.000000087 -0.000012172 -0.000000713 0.000005751 0.000002397 -0.000002561 0.000008012 -0.000022146 -0.000007858 -0.000008304 -0.000005235 0.000003615 0.000009473 0.000005932 0.000016380 296.2111999999998 AuxInfo=1/0/N:14,15,18,19,12,13,8,9,10,11,16,17,20,21,2,3,4,6,5,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31SOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s1;;;s8s10;s9s11;s8;s9;s2s10;s3s11;s14s16;s15s17;s4s6s10;s5s7s11;s12;s13;s14;s15;s18;s19;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000074562 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2111999999998 0 1 AuxInfo=1/0/N:14,15,18,19,12,13,8,9,10,11,16,17,20,21,2,3,4,6,5,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31SOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s1;;;s8s10;s9s11;s8;s9;s2s10;s3s11;s14s16;s15s17;s4s6s10;s5s7s11;s12;s13;s14;s15;s18;s19;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15645.inp" -scrdir="/scratch/" chk=000074562-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074562 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000067 0.071963 0.030889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238613e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.6850538088 238 556 238 79 79 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 31 31 31 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 0 296.2111999999998 AuxInfo=1/0/N:14,15,18,19,12,13,8,9,10,11,16,17,20,21,2,3,4,6,5,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31SOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s1;;;s8s10;s9s11;s8;s9;s2s10;s3s11;s14s16;s15s17;s4s6s10;s5s7s11;s12;s13;s14;s15;s18;s19;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.061959 0.000000 6.070445 9.836289 0.000000 5.449424 4.257919 6.965794 0.000000 5.266576 7.068514 4.293401 5.901507 0.000000 6.551135 2.600716 8.919848 2.315187 6.872271 0.000000 6.551809 8.956877 2.760693 6.798505 2.318205 8.233810 0.000000 1.844792 4.221534 6.787939 4.214115 5.085674 4.869292 6.725281 0.000000 1.843010 6.800522 4.230113 5.174257 4.104687 6.720557 4.921254 2.877613 0.000000 4.174149 2.471651 7.589001 2.410181 5.558429 2.422990 7.148346 2.447388 4.597611 0.000000 4.178892 7.690600 2.434870 5.577725 2.395295 7.201091 2.466952 4.640203 2.466057 5.586691 0.000000 2.856824 3.753690 6.548920 2.812039 4.999910 3.705484 6.455296 1.402304 3.231298 1.422262 4.557713 0.000000 2.851433 6.664007 3.720985 5.093638 2.699377 6.522471 3.701484 3.292527 1.407237 4.592439 1.420853 3.452896 0.000000 2.801866 3.685693 8.013103 5.063988 5.731172 5.093326 7.649815 1.423733 4.105189 2.823793 5.735781 2.445311 4.362075 0.000000 2.803253 7.946272 3.732446 5.741468 5.002628 7.579118 5.218780 4.051771 1.415260 5.610846 2.848299 4.228282 2.440584 5.347704 0.000000 4.686350 1.377519 8.720585 3.721631 6.173618 2.864339 8.043996 2.844608 5.465458 1.439040 6.543804 2.477514 5.428261 2.445078 6.621974 0.000000 4.677932 8.731156 1.392788 6.118478 3.743485 8.021062 3.029098 5.449626 2.837355 6.455499 1.430254 5.317328 2.450585 6.685496 2.456384 7.545857 0.000000 4.126776 2.398358 8.894493 4.873840 6.246451 4.280898 8.263019 2.458558 5.249383 2.463694 6.595651 2.840264 5.319302 1.403607 6.494495 1.417987 7.630840 0.000000 4.122209 8.833829 2.447571 6.190065 4.853787 8.186310 4.441144 5.198332 2.442281 6.456780 2.463973 5.170412 2.812742 6.509729 1.406901 7.568699 1.418494 7.574556 0.000000 5.379691 2.875188 7.813693 1.386797 6.029663 1.277758 7.342562 3.800509 5.478283 1.464466 6.083551 2.524319 5.362409 4.287692 6.306045 2.489853 6.849789 3.788240 6.942876 0.000000 5.357963 7.932243 2.897452 6.026885 1.416147 7.412006 1.251022 5.506884 3.816235 6.093212 1.487941 5.331734 2.513137 6.415769 4.335871 6.945026 2.551930 7.079883 3.841356 6.453274 0.000000 3.029714 4.635735 5.780387 2.448646 4.901980 4.011782 5.989535 2.180352 2.879615 2.170099 4.058056 1.093538 3.171094 3.446710 3.602332 3.459875 4.604525 3.933604 4.404670 2.736034 4.951268 0.000000 3.009280 5.983951 4.590584 5.055248 2.269782 6.122745 3.936472 2.991366 2.177897 4.184754 2.160165 3.251248 1.092478 3.790290 3.436723 4.806126 3.431804 4.629335 3.905067 5.062870 2.685859 3.288769 0.000000 2.897161 4.561792 8.416127 6.132693 6.137457 6.167031 8.087561 2.182772 4.402974 3.918855 6.136474 3.433429 4.730479 1.095206 5.627979 3.435586 7.068915 2.165594 6.840357 5.382717 6.839750 4.349941 4.158835 0.000000 2.914304 8.298682 4.616943 6.150190 6.062744 7.982384 6.298762 4.328304 2.180409 5.982567 3.942775 4.583019 3.433387 5.589338 1.094577 6.961645 3.446603 6.777421 2.172593 6.707018 5.430280 3.982765 4.344844 5.805703 0.000000 4.983089 2.601759 9.870089 5.837571 6.981174 4.927676 9.101902 3.457034 6.206547 3.448057 7.523651 3.933391 6.241479 2.182655 7.478202 2.164244 8.609787 1.093205 8.576436 4.652254 7.925265 5.026638 5.473503 2.514752 7.741757 0.000000 4.971972 9.769593 2.690036 6.888209 5.849677 8.992616 5.137578 6.132927 3.435433 7.349614 3.457485 6.066069 3.910351 7.467132 2.170268 8.510216 2.180703 8.543707 1.097615 7.751804 4.728755 5.228448 5.002672 7.783335 2.497487 9.556482 0.000000 6.497736 1.019320 9.755491 3.689898 7.161914 1.700174 8.886291 4.666778 7.032854 2.489150 7.747815 3.901785 6.850449 4.399909 8.090178 1.955858 8.730959 3.244880 8.875124 2.328260 7.942721 4.602710 6.246972 5.365444 8.467141 3.595006 9.771644 0.000000 6.481078 10.521356 0.991375 7.459065 5.268196 9.526670 3.717631 7.338956 4.675183 8.195738 3.268378 7.100079 4.422173 8.619947 3.888946 9.378086 1.972376 9.551403 2.488565 8.393891 3.882043 6.259127 5.378419 9.007225 4.597750 10.550646 2.299612 10.424116 0.000000 6.433723 4.733779 7.455197 0.994760 6.508090 2.370606 7.237637 5.202171 6.075955 3.256481 6.266574 3.801187 5.931116 6.000123 6.557370 4.440275 6.746335 5.693724 6.880777 1.955016 6.595923 3.417294 5.905507 7.079951 6.967631 6.597725 7.510127 3.994253 7.922892 0.000000 6.236366 7.518076 4.809749 6.470874 0.994275 7.285785 2.361443 5.957570 5.097168 6.215209 3.247104 5.813900 3.690814 6.502176 5.957666 6.757939 4.492882 6.888154 5.705418 6.570429 1.964090 5.742193 3.228645 6.908458 7.028463 7.550369 6.652438 7.570249 5.800974 6.979668 0.000000 C14H10O6S 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 0 296.2111999999998 AuxInfo=1/0/N:14,15,18,19,12,13,8,9,10,11,16,17,20,21,2,3,4,6,5,7,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1/rA:31SOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s1;s1;;;s8s10;s9s11;s8;s9;s2s10;s3s11;s14s16;s15s17;s4s6s10;s5s7s11;s12;s13;s14;s15;s18;s19;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4145498 0.1599735 0.1416514 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= 11325 NPrTT= 58440 LenC2= 9614 LenP2D= 30529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.95D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1387.22902470468 -1387.13465431705 0.094370387633 -1387.45346259854 -0.318808281490 -1387.39800849189 0.055454106653 -1387.60000585317 -0.201997361282 -1387.63712182462 -0.037115971449 -1387.63856403070 -0.001442206079 -1387.63901116016 -0.000447129466 -1387.63911323512 -0.000102074955 -1387.63911969872 -0.000006463597 -1387.63885137038 0.000268328339 -1387.63885088078 0.000000489598 -1387.63885196297 -0.000001082188 -1387.63885212524 -0.000000162274 -1387.63885216600 -0.000000040763 -1387.63885216800 -0.000000001994 -1387.63885216824 -0.000000000241 -1387.63885216829 -0.000000000047 -1387.63885216830 -0.000000000012 -1387.63885217 19 1.382087688560e+03 -6.655209842393e+03 2.188798247857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294702. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.31D-14 1.04D-09 XBig12= 5.87D+02 9.79D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.04D-09 XBig12= 2.18D+02 2.57D+00. 93 vectors produced by pass 2 Test12= 1.31D-14 1.04D-09 XBig12= 1.53D+00 1.19D-01. 93 vectors produced by pass 3 Test12= 1.31D-14 1.04D-09 XBig12= 2.17D-03 4.70D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.04D-09 XBig12= 5.26D-07 5.04D-05. 23 vectors produced by pass 5 Test12= 1.31D-14 1.04D-09 XBig12= 6.20D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.04D-09 XBig12= 1.58D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 485 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.909 -1.742 194.199 -42.727 3.384 152.977 478.470 -10.891 414.957 -123.118 14.174 307.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2476S Tue Jun 6 15:52:59 2017 -88.10464 -18.83259 -18.81397 -18.80613 -18.79384 -18.79062 -18.76343 -10.06132 -10.03946 -9.99995 -9.99399 -9.95388 -9.95294 -9.94598 -9.94564 -9.93902 -9.93573 -9.93535 -9.93463 -9.93276 -9.92462 -7.70593 -5.72949 -5.72408 -5.71483 -1.04083 -1.01275 -0.99659 -0.98475 -0.95232 -0.93150 -0.81317 -0.80384 -0.74500 -0.72461 -0.71952 -0.69630 -0.64680 -0.62692 -0.61639 -0.59164 -0.58175 -0.55523 -0.53384 -0.51363 -0.50430 -0.47962 -0.46865 -0.45525 -0.44454 -0.44197 -0.42509 -0.42338 -0.41340 -0.40884 -0.40656 -0.40413 -0.39963 -0.37158 -0.37049 -0.36436 -0.35717 -0.35088 -0.34720 -0.33823 -0.32723 -0.32263 -0.31934 -0.31568 -0.29795 -0.29582 -0.27272 -0.25735 -0.25679 -0.25420 -0.24698 -0.22748 -0.22401 -0.19114 -0.10699 -0.09597 -0.06011 -0.05197 -0.01725 -0.01267 0.01099 0.01585 0.02140 0.02586 0.04212 0.07722 0.08659 0.09189 0.10031 0.11314 0.12786 0.12989 0.13508 0.14127 0.14539 0.15285 0.15832 0.16372 0.18791 0.19129 0.19865 0.20039 0.22143 0.23185 0.23303 0.24001 0.24889 0.25232 0.25557 0.26801 0.27761 0.28530 0.28651 0.29254 0.30419 0.32446 0.32878 0.32950 0.33915 0.34305 0.35118 0.35392 0.36135 0.36872 0.36892 0.37341 0.37451 0.37953 0.38562 0.38667 0.39862 0.40250 0.40627 0.41268 0.42020 0.43460 0.44075 0.44559 0.45146 0.45461 0.45822 0.47885 0.48671 0.49503 0.50582 0.51838 0.52133 0.54377 0.56122 0.58146 0.58620 0.60049 0.60378 0.61346 0.62517 0.63119 0.64213 0.65621 0.66118 0.67733 0.68858 0.69634 0.70683 0.71996 0.72490 0.74178 0.74666 0.76507 0.76830 0.78015 0.78444 0.79886 0.81104 0.82666 0.83522 0.85913 0.86455 0.88378 0.92089 0.93281 0.94071 0.94902 0.95430 0.96163 0.97660 0.99861 1.02586 1.03508 1.04405 1.07470 1.09277 1.11147 1.12840 1.13703 1.14471 1.15212 1.17117 1.18138 1.30132 1.35371 1.43408 1.45164 1.56585 1.59154 1.70003 1.71360 1.72633 1.73716 5.13535 5.14993 5.25763 7.49057 22.22084 22.25731 22.46551 22.47883 22.53803 22.54448 22.56118 22.57635 22.64171 22.65158 22.67025 22.68255 22.75811 22.75974 41.44106 41.45964 41.50231 41.51920 41.52887 41.54772 191.75657 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 S O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H 0.245732 -0.398469 -0.376829 -0.419775 -0.454333 -0.328641 -0.214805 -0.215895 -0.228926 0.112134 0.157820 -0.233417 -0.213616 -0.228791 -0.243760 0.141152 0.165491 -0.320588 -0.372209 0.169779 0.107115 0.298612 0.315344 0.257329 0.259972 0.263701 0.226653 0.389578 0.359803 0.394316 0.385522 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 17 18 19 20 21 S O O O O O O C C C C C C C C C C C C C C 0.245732 -0.008892 -0.017025 -0.025459 -0.068811 -0.328641 -0.214805 -0.215895 -0.228926 0.112134 0.157820 0.065195 0.101728 0.028538 0.016212 0.141152 0.165491 -0.056887 -0.145556 0.169779 0.107115 0.00000 6.19129169e-01 5.48845208e-01 -1.08716560e+00 2.54909319e+02 -1.74230037e+00 1.94199078e+02 -4.27269782e+01 3.38399829e+00 1.52977181e+02 -19.0423 -9.4832 -4.1238 -3.3395 0.0009 0.0012 0.0015 14.5577 24.8846 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 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 -10.0014 14.4360 24.8215 29.4613 84.2595 102.1091 129.0079 140.3622 147.8558 158.0001 186.7563 248.4828 269.1986 305.5599 317.4631 346.2856 356.2299 379.9279 386.2107 404.0596 410.2899 418.0984 424.5953 430.9884 506.5782 511.3752 524.1926 539.5720 584.0542 590.8172 611.1748 621.3360 631.8178 636.9181 683.7144 688.7415 735.6549 748.4811 756.4261 762.6063 809.6318 825.8190 840.5141 845.9783 851.7206 918.9565 932.4189 954.1691 969.8718 982.2343 1026.3485 1071.9546 1087.7206 1094.2493 1118.3851 1153.2660 1160.9954 1167.7837 1227.4166 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