Gaussian 09 GINC-KIMIK2099 CBGUSER 000116020 EM64L-G09RevD.01 29-Aug-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 275.1127999999998 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:27ClClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26178.inp" -scrdir="/scratch/" chk=000116020.chk nprocshared=8 mem=21GB #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 000116020 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 14 15 6 7 8 24 25 9 26 27 8 10 9 11 12 13 14 18 15 19 16 20 17 21 16 17 22 23 1.7211 1.7212 1.7904 1.7853 1.4137 1.0112 1.0114 1.4138 1.0114 1.0112 1.3948 1.3949 1.3976 1.3972 1.3949 1.3948 1.3949 1.0882 1.3948 1.0885 1.3949 1.0871 1.3949 1.0872 1.3948 1.3949 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 24 9 9 26 3 3 8 3 3 9 4 4 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 12 12 14 13 13 15 3 4 4 4 5 5 5 6 6 6 7 7 7 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 7 24 25 25 26 27 27 8 10 10 9 11 11 6 12 12 7 13 13 14 18 18 15 19 19 16 20 20 17 21 21 10 16 16 11 17 17 14 22 22 15 23 23 101.0094 120.2244 119.6693 120.104 119.6734 120.2259 120.0991 121.9254 118.0689 120.0056 122.1051 118.2573 119.6376 121.6275 118.3779 119.9946 121.4491 118.378 120.1729 119.9962 120.7449 119.257 120.1895 120.6054 119.2031 120.0031 120.8153 119.1817 120.0081 120.8157 119.1762 120.0487 119.95 120.0013 120.0531 119.946 120.0009 119.9992 119.1957 120.8051 119.991 119.2023 120.8067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 24 24 25 25 26 26 27 27 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 4 4 6 6 5 5 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 2 2 11 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 9 11 6 12 6 12 7 13 7 13 4 12 4 12 14 18 14 18 5 13 5 13 15 19 15 19 16 20 16 20 17 21 17 21 1 16 1 16 2 17 2 17 14 22 14 22 15 23 15 23 12 22 12 22 13 23 13 23 -120.029 60.0005 -120.0289 60.0008 179.8273 -0.1798 0.376 -179.6311 0.3403 -179.6625 179.8647 -0.1382 0.0223 -179.9705 179.9923 -0.0005 179.9739 0.491 0.0028 -179.4801 0.0244 -179.9727 179.9943 -0.0028 179.9739 0.49 0.0028 -179.4811 -179.998 0.0113 -0.005 -179.9956 -179.9974 0.0146 -0.0003 -179.9882 179.9702 0.0003 -0.5392 179.4909 179.9708 0.0002 -0.5381 179.4914 0.0081 -179.9849 179.999 0.0059 0.0033 -179.9843 179.9915 0.0038 -179.9757 0.0172 -0.0058 179.9871 -179.9739 0.0136 -0.0033 179.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 44340 LenC2= 7866 LenP2D= 24763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.60D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00531 0.01162 0.01510 0.01514 0.01617 0.01855 0.01874 0.01949 0.02053 0.02139 0.02143 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02176 0.02273 0.02938 0.15121 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16063 0.17505 0.22370 0.22447 0.23030 0.23499 0.24606 0.24796 0.24986 0.24999 0.25000 0.25001 0.25005 0.25324 0.26951 0.27153 0.29553 0.33462 0.34985 0.35017 0.35138 0.35148 0.35173 0.35193 0.42246 0.42372 0.42572 0.42683 0.43414 0.43599 0.45739 0.45756 0.45768 0.45776 0.46039 0.46248 0.46367 0.46480 0.46483 0.46495 0.46570 0.51758 RFO step: Lambda=-1.30259840D-07. 1 2 3 0.00176681 0.00000149 0.00000000 0.00000074 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.45442 3.45444 3.50986 3.51002 2.62616 1.91846 1.92518 2.62616 1.92516 1.91845 2.70369 2.66585 2.70368 2.66585 2.69924 2.69926 2.65635 2.06656 2.65635 2.06657 2.65872 2.07129 2.65872 2.07129 2.66363 2.66363 2.06725 2.06724 1.76724 2.10982 2.08573 2.08756 2.08580 2.10979 2.08755 2.07198 2.09502 2.11605 2.07187 2.09512 2.11606 2.11859 2.11036 2.05423 2.11862 2.11034 2.05422 2.08082 2.09639 2.10596 2.08078 2.09644 2.10595 2.11725 2.08212 2.08379 2.11726 2.08210 2.08381 2.08238 2.08494 2.11585 2.08238 2.08491 2.11588 2.08214 2.09986 2.10119 2.08212 2.09987 2.10119 -1.91036 1.24875 -1.91385 1.24508 3.13909 -0.00198 -0.01515 3.12696 -0.01391 3.12795 3.13876 -0.00256 0.02237 -3.11972 -3.13695 0.00414 3.12728 -0.02085 0.00365 3.13870 0.02207 -3.11978 -3.13708 0.00425 3.12735 -0.02082 0.00355 3.13856 3.13284 -0.00193 -0.00825 3.14016 3.13304 -0.00173 -0.00829 3.14012 3.13948 -0.00768 0.00446 3.14049 3.13949 -0.00767 0.00452 3.14055 0.00449 -3.13746 3.13926 -0.00270 0.00445 -3.13744 3.13921 -0.00267 3.13969 -0.00154 0.00367 -3.13756 3.13975 -0.00155 0.00373 -3.13757 -0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00008 0.00002 0.00008 0.00002 0.00005 0.00005 0.00004 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 0.00006 0.00006 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00021 -0.00021 -0.00006 -0.00009 0.00008 0.00001 -0.00001 0.00008 0.00000 0.00001 -0.00002 0.00008 -0.00002 0.00008 0.00001 0.00001 0.00008 0.00005 0.00008 0.00005 0.00005 0.00000 0.00005 0.00000 0.00008 0.00008 0.00004 0.00005 -0.00024 -0.00009 0.00003 0.00004 0.00003 -0.00008 0.00004 0.00013 -0.00003 -0.00009 0.00013 -0.00004 -0.00009 -0.00008 -0.00001 0.00009 -0.00009 0.00000 0.00009 0.00010 0.00002 -0.00012 0.00010 0.00001 -0.00011 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00001 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00011 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00056 0.00039 0.00052 0.00035 0.00073 0.00078 -0.00033 -0.00028 -0.00048 -0.00050 0.00075 0.00073 0.00001 -0.00004 0.00018 0.00013 0.00010 0.00017 -0.00008 -0.00001 -0.00009 -0.00007 0.00009 0.00011 0.00012 0.00018 -0.00006 0.00000 -0.00008 -0.00007 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00004 -0.00007 -0.00003 -0.00014 0.00003 -0.00007 -0.00004 -0.00014 -0.00012 0.00008 -0.00013 0.00007 -0.00011 0.00007 -0.00009 0.00009 0.00006 -0.00014 0.00017 -0.00003 0.00006 -0.00012 0.00016 -0.00003 0.00006 0.00006 0.00026 0.00027 -0.00008 0.00002 0.00001 -0.00008 0.00001 0.00002 0.00017 -0.00003 0.00017 -0.00001 0.00007 0.00007 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00005 0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00006 0.00000 -0.00004 0.00002 -0.00001 -0.00005 0.00007 -0.00002 -0.00005 0.00009 -0.00004 0.00001 0.00006 -0.00007 0.00001 0.00005 -0.00006 0.00010 -0.00007 -0.00003 0.00011 -0.00006 -0.00006 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00006 -0.00010 0.00004 0.00006 -0.00010 0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00006 -0.00051 -0.00037 0.00143 0.00166 0.00164 0.00197 -0.00113 -0.00080 -0.00081 -0.00002 0.00136 0.00215 0.00009 -0.00023 -0.00005 -0.00037 0.00016 0.00002 0.00031 0.00017 0.00062 -0.00014 0.00040 -0.00037 0.00006 -0.00006 0.00029 0.00017 -0.00029 -0.00021 0.00002 0.00011 -0.00074 -0.00051 0.00002 0.00025 -0.00012 0.00012 0.00002 0.00026 -0.00009 0.00013 0.00003 0.00025 0.00039 -0.00013 0.00030 -0.00022 0.00039 -0.00009 0.00016 -0.00032 -0.00022 0.00030 -0.00046 0.00006 -0.00025 0.00023 -0.00047 0.00001 -0.00015 -0.00015 0.00020 0.00017 0.00000 0.00003 0.00001 0.00000 0.00000 0.00003 0.00014 0.00006 0.00015 0.00006 0.00008 0.00008 0.00010 0.00006 0.00010 0.00006 0.00001 0.00002 0.00001 0.00002 0.00013 0.00013 0.00006 0.00006 -0.00025 -0.00006 -0.00002 0.00004 -0.00001 -0.00006 0.00003 0.00008 0.00004 -0.00012 0.00009 0.00005 -0.00013 -0.00007 0.00005 0.00002 -0.00008 0.00005 0.00003 0.00019 -0.00005 -0.00015 0.00021 -0.00005 -0.00016 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00007 0.00013 -0.00020 0.00007 0.00013 -0.00021 0.00011 -0.00006 -0.00005 0.00011 -0.00005 -0.00006 0.00005 0.00002 0.00195 0.00200 0.00237 0.00275 -0.00146 -0.00107 -0.00129 -0.00052 0.00211 0.00288 0.00010 -0.00028 0.00013 -0.00024 0.00026 0.00019 0.00023 0.00015 0.00053 -0.00021 0.00049 -0.00026 0.00018 0.00013 0.00023 0.00017 -0.00038 -0.00028 -0.00001 0.00009 -0.00074 -0.00053 0.00001 0.00022 -0.00009 0.00005 -0.00002 0.00012 -0.00006 0.00006 -0.00001 0.00012 0.00027 -0.00005 0.00017 -0.00015 0.00028 -0.00002 0.00006 -0.00023 -0.00016 0.00016 -0.00029 0.00003 -0.00019 0.00011 -0.00031 -0.00002 3.45427 3.45429 3.51006 3.51019 2.62615 1.91849 1.92518 2.62616 1.92517 1.91848 2.70383 2.66590 2.70383 2.66592 2.69933 2.69933 2.65645 2.06662 2.65645 2.06663 2.65873 2.07132 2.65873 2.07132 2.66376 2.66376 2.06731 2.06730 1.76699 2.10976 2.08571 2.08760 2.08579 2.10973 2.08758 2.07206 2.09506 2.11593 2.07196 2.09516 2.11593 2.11852 2.11042 2.05425 2.11854 2.11039 2.05425 2.08101 2.09634 2.10581 2.08099 2.09639 2.10578 2.11724 2.08214 2.08378 2.11725 2.08212 2.08380 2.08245 2.08508 2.11565 2.08245 2.08504 2.11568 2.08225 2.09980 2.10113 2.08223 2.09982 2.10114 -1.91031 1.24877 -1.91190 1.24708 3.14146 0.00077 -0.01661 3.12589 -0.01520 3.12743 3.14087 0.00032 0.02247 -3.12000 -3.13682 0.00389 3.12754 -0.02066 0.00387 3.13886 0.02261 -3.12000 -3.13659 0.00399 3.12753 -0.02070 0.00377 3.13873 3.13246 -0.00221 -0.00825 3.14026 3.13230 -0.00226 -0.00829 3.14034 3.13939 -0.00763 0.00444 3.14061 3.13943 -0.00760 0.00451 3.14066 0.00476 -3.13751 3.13943 -0.00284 0.00472 -3.13746 3.13928 -0.00290 3.13953 -0.00138 0.00338 -3.13754 3.13956 -0.00145 0.00342 -3.13759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000021 0.004481 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 17 14 15 6 7 8 24 25 9 26 27 8 10 9 11 12 13 14 18 15 19 16 20 17 21 16 17 22 23 1.828 1.828 1.8573 1.8574 1.3897 1.0152 1.0188 1.3897 1.0188 1.0152 1.4307 1.4107 1.4307 1.4107 1.4284 1.4284 1.4057 1.0936 1.4057 1.0936 1.4069 1.0961 1.4069 1.0961 1.4095 1.4095 1.0939 1.0939 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 6 8 8 24 9 9 26 3 3 8 3 3 9 4 4 6 5 5 7 6 6 14 7 7 15 8 8 16 9 9 17 1 1 10 2 2 11 12 12 14 13 13 15 3 4 4 4 5 5 5 6 6 6 7 7 7 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 7 24 25 25 26 27 27 8 10 10 9 11 11 6 12 12 7 13 13 14 18 18 15 19 19 16 20 20 17 21 21 10 16 16 11 17 17 14 22 22 15 23 23 101.2554 120.8838 119.5037 119.6086 119.5073 120.882 119.6077 118.7156 120.036 121.2406 118.7094 120.0414 121.2415 121.3865 120.9149 117.6986 121.3881 120.9135 117.6984 119.222 120.1141 120.6629 119.2201 120.1169 120.6619 121.3096 119.2967 119.3926 121.3098 119.2955 119.3936 119.3115 119.4585 121.2292 119.3116 119.4565 121.2311 119.2977 120.3131 120.3892 119.2966 120.3138 120.3896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 24 24 25 25 26 26 27 27 3 3 10 10 3 3 8 8 3 3 11 11 3 3 9 9 4 4 6 6 5 5 7 7 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 10 10 2 2 11 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 9 11 6 12 6 12 7 13 7 13 4 12 4 12 14 18 14 18 5 13 5 13 15 19 15 19 16 20 16 20 17 21 17 21 1 16 1 16 2 17 2 17 14 22 14 22 15 23 15 23 12 22 12 22 13 23 13 -109.4554 71.548 -109.6557 71.3377 179.8567 -0.1135 -0.8682 179.1616 -0.7969 179.2186 179.8376 -0.1468 1.2818 -178.747 -179.7341 0.237 179.1797 -1.1948 0.2089 179.8344 1.2646 -178.7504 -179.7412 0.2437 179.184 -1.1931 0.2031 179.826 179.4987 -0.1106 -0.4726 179.9181 179.51 -0.0993 -0.4751 179.9156 179.8789 -0.4398 0.2555 179.9368 179.8798 -0.4393 0.259 179.94 0.2573 -179.7634 179.8663 -0.1544 0.2548 -179.7619 179.8637 -0.153 179.891 -0.0883 0.2101 -179.7691 179.8942 -0.089 0.2137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.1127999999998 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:27ClClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.254099 0.000000 5.427460 5.427530 0.000000 5.924163 6.229066 3.099086 0.000000 6.229066 5.924294 3.099253 6.176193 0.000000 4.000618 5.561551 1.790374 2.451985 4.291435 0.000000 5.560302 4.004307 1.785327 4.287352 2.452336 2.759287 0.000000 4.510898 5.963882 2.791452 1.413708 5.620635 1.394835 3.844459 0.000000 5.963880 4.510937 2.791578 5.620599 1.413800 3.848310 1.397598 5.086627 0.000000 2.704101 5.814123 2.738871 3.721070 4.270797 1.394903 3.193778 2.416052 3.924588 0.000000 5.814066 2.704178 2.738890 4.270827 3.721052 3.196451 1.397210 3.924611 2.415943 3.674943 0.000000 3.999694 6.563389 4.083525 2.412216 6.677617 2.415909 4.953071 1.394892 6.126291 2.789738 4.886295 0.000000 6.563329 3.999752 4.083574 6.677523 2.412232 4.956252 2.420407 6.126223 1.394817 4.886195 2.789599 7.057461 0.000000 1.721095 6.427591 4.047786 4.203133 5.589218 2.415985 4.466929 2.789803 5.201967 1.394891 4.688122 2.415965 6.012690 0.000000 6.427536 1.721184 4.047791 5.589148 4.203176 4.469080 2.420272 5.201906 2.789754 4.688085 1.394817 6.012705 2.415943 5.574128 0.000000 2.702731 6.778665 4.579462 3.694964 6.664425 2.789706 5.207645 2.416060 6.174517 2.415990 5.211861 1.394890 7.008448 1.394836 6.177185 0.000000 6.778703 2.702812 4.579603 6.664456 3.695054 5.210318 2.794892 6.174570 2.416075 5.211901 2.415981 7.008570 1.394913 6.177283 1.394904 7.009727 0.000000 2.840439 5.878664 2.867047 4.611399 3.501793 2.163773 2.987890 3.407175 3.329968 1.088199 3.714122 3.877847 4.253734 2.147928 4.560778 3.397095 4.790737 0.000000 5.878947 2.839634 2.867967 3.502384 4.612084 2.990540 2.164597 3.330575 3.407636 3.714777 1.088456 4.254217 3.877957 4.561251 2.147494 4.791048 3.396966 4.056835 0.000000 4.848929 7.139453 4.954643 2.641969 7.691189 3.406514 5.866067 2.163587 7.102567 3.876757 5.675040 1.087099 8.012519 3.395546 6.779418 2.146211 7.871430 4.964808 4.905443 0.000000 7.139369 4.849035 4.954773 7.691168 2.641990 5.869290 3.410668 7.102555 2.163590 5.674943 3.876696 8.012557 1.087177 6.779404 3.395591 7.871325 2.146236 4.905052 4.964992 8.997541 0.000000 2.865491 7.484865 5.666325 4.557105 7.670708 3.876493 6.241767 3.395508 7.175372 3.406294 6.163516 2.146168 7.936112 2.163235 7.034577 1.086864 7.872929 4.300114 5.710248 2.455104 8.775053 0.000000 7.484928 2.865574 5.666531 7.670788 4.557269 6.244222 3.881744 7.175467 3.395604 6.163593 3.406346 7.936263 2.146312 7.034701 2.163366 7.872956 1.086928 5.710078 4.299884 8.775193 2.455214 8.673929 0.000000 6.474723 6.786172 4.108026 1.011237 7.185817 3.360695 5.244599 2.111977 6.598466 4.525370 5.090819 2.609777 7.609415 4.777977 6.346677 3.999416 7.501708 5.486064 4.212349 2.402841 8.640844 4.683830 8.473041 0.000000 6.502019 6.100562 2.659320 1.011386 5.722650 2.663757 3.904057 2.106408 5.208280 4.049101 3.998627 3.328357 6.300135 4.799580 5.343685 4.514149 6.356731 4.773038 3.322068 3.650035 7.295775 5.448757 7.381285 1.752560 0.000000 6.101041 6.502221 2.659551 5.722742 1.011416 3.908567 2.662223 5.208529 2.106559 3.998999 4.049175 6.300505 3.328415 5.344175 4.799688 6.357067 4.514307 3.321848 4.773939 7.296032 3.650091 7.381583 5.448982 6.729840 5.258804 0.000000 6.786639 6.474860 4.108165 7.185818 1.011209 5.248608 3.361810 6.598615 2.112053 5.091075 4.525335 7.609697 2.609838 6.347092 4.778030 7.501967 3.999508 4.212268 5.486658 8.641029 2.402892 8.473286 4.684005 8.195636 6.729677 1.752518 0.000000 0.4155811 0.2133895 0.2119905 -9.95923 -9.95918 -9.94844 -9.94833 -9.93468 -9.93463 -9.91424 -9.91418 -9.91322 -9.91317 -9.90909 -9.90899 -9.18053 -9.18046 -7.70341 -7.00584 -7.00576 -6.99226 -6.99219 -6.99197 -6.99189 -5.72658 -5.72091 -5.71249 -0.85291 -0.84835 -0.82000 -0.81984 -0.77714 -0.75942 -0.73758 -0.69534 -0.66499 -0.65799 -0.64047 -0.58193 -0.56675 -0.54715 -0.52739 -0.48865 -0.48512 -0.48343 -0.47667 -0.43878 -0.42258 -0.41594 -0.41492 -0.40231 -0.39716 -0.39327 -0.37661 -0.36285 -0.35638 -0.34807 -0.33869 -0.32531 -0.32199 -0.31918 -0.30314 -0.26665 -0.26602 -0.25426 -0.25371 -0.25064 -0.24090 -0.20855 -0.17827 -0.17407 -0.05386 -0.05237 -0.02511 -0.01874 0.01827 0.02109 0.04310 0.05381 0.06662 0.07019 0.10198 0.11094 0.11133 0.11742 0.13137 0.13244 0.14935 0.15052 0.16118 0.16208 0.17173 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 -100.69927 -100.69920 -88.09967 -14.00767 -14.00757 -9.95923 -9.95918 -9.94844 -9.94833 -9.93468 -9.93463 -9.91424 -9.91418 -9.91322 -9.91317 -9.90909 -9.90899 -9.18053 -9.18046 -7.70341 -7.00584 -7.00576 -6.99226 -6.99219 -6.99197 -6.99189 -5.72658 -5.72091 -5.71249 -0.85291 -0.84835 -0.82000 -0.81984 -0.77714 -0.75942 -0.73758 -0.69534 -0.66499 -0.65799 -0.64047 -0.58193 -0.56675 -0.54715 -0.52739 -0.48865 -0.48512 -0.48343 -0.47667 -0.43878 -0.42258 -0.41594 -0.41492 -0.40231 -0.39716 -0.39327 -0.37661 -0.36285 -0.35638 -0.34807 -0.33869 -0.32531 -0.32199 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74380 1.22406 0.97422 1.01001 1.08583 0.92287 1.80301 1.79147 1.79470 0.22718 0.22789 0.22781 0.92836 0.78399 0.82303 0.95464 0.71129 0.78396 0.74380 1.22406 0.97422 1.01001 1.08582 0.92288 1.80301 1.79147 1.79470 0.22718 0.22789 0.22781 0.92834 0.78395 0.82304 0.95466 0.71131 0.78405 0.74098 1.22743 0.97702 1.00770 1.06229 0.87584 1.78898 1.81192 1.79708 0.21189 0.20842 0.21121 0.58636 0.87685 0.68238 0.23735 0.91581 0.54494 1.15903 0.83141 0.80934 0.76042 1.06219 1.01095 1.08106 0.33468 0.28311 0.37304 1.15903 0.83141 0.80934 0.76064 1.06205 1.01108 1.08101 0.33483 0.28322 0.37304 1.17424 0.81400 0.73121 0.60875 0.85911 0.91787 0.86611 0.07849 0.17111 0.14393 1.17424 0.81400 0.73107 0.61019 0.85994 0.91686 0.86666 0.07791 0.17607 0.14413 1.17439 0.81395 0.76770 0.31526 0.90755 0.83710 0.83680 -0.17246 -0.03353 0.02871 1.17439 0.81395 0.76776 0.31674 0.90718 0.83609 0.83637 -0.17326 -0.03357 0.02759 1.17435 0.81397 0.75339 0.49011 0.88119 0.90094 0.84949 0.07282 0.18160 0.01475 1.17435 0.81397 0.75338 0.49080 0.88079 0.90026 0.84918 0.07162 0.18168 0.01346 1.17427 0.81410 0.74726 0.51962 0.88306 0.90700 0.86702 0.14728 0.19362 0.14488 1.17427 0.81410 0.74718 0.51983 0.88311 0.90705 0.86713 0.14740 0.19338 0.14540 1.17430 0.81401 0.74663 0.60824 0.92960 0.84060 0.85015 0.10458 0.03535 0.09703 1.17430 0.81401 0.74656 0.60817 0.92963 0.84054 0.85028 0.10474 0.03539 0.09683 1.17436 0.81406 0.75414 0.50584 0.88574 0.87551 0.86752 0.14343 0.00567 0.17242 1.17436 0.81406 0.75415 0.50627 0.88563 0.87553 0.86737 0.14342 0.00538 0.17244 0.51420 0.21374 0.51421 0.21463 0.51758 0.25055 0.51753 0.25067 0.51626 0.23289 0.51625 0.23296 0.49748 0.19727 0.49176 0.19088 0.49177 0.19095 0.49752 0.19732 0.0089 -0.0019 -2.5732 2.5732 -109.1220 -110.2623 -121.6506 21.8913 -0.0008 -0.0018 4.5564 3.4160 -7.9723 21.8913 -0.0008 -0.0018 0.0721 0.0039 -51.7939 0.0403 -0.0218 -6.2501 0.0122 -0.0074 -51.1549 -8.5968 -4186.5394 -1582.5503 -1557.9981 496.6617 -0.0431 396.7303 -0.0638 0.0249 -0.0093 -925.7481 -999.5117 -493.6617 0.0109 -0.0025 125.4411 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 0 275.1127999999998 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:27ClClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.337239 0.000000 5.623070 5.623248 0.000000 6.056656 6.086115 3.079011 0.000000 6.095267 6.056649 3.078930 6.056041 0.000000 4.113056 5.951416 1.857340 2.459531 4.146866 0.000000 5.954203 4.113055 1.857422 4.143274 2.459549 2.871662 0.000000 4.666979 6.168503 2.837290 1.389702 5.501359 1.430730 3.855912 0.000000 6.175309 4.666971 2.837273 5.498975 1.389703 3.857799 1.430727 5.054563 0.000000 2.798828 6.514981 2.839509 3.748841 4.094129 1.410705 3.458787 2.476010 4.022193 0.000000 6.515533 2.798837 2.839662 4.087299 3.748864 3.456658 1.410709 4.017174 2.476023 4.171920 0.000000 4.114214 6.921882 4.158661 2.451776 6.534135 2.446853 5.021160 1.428379 6.115625 2.826918 5.087666 0.000000 6.929776 4.114194 4.158683 6.530332 2.451764 5.022584 2.446852 6.114660 1.428384 5.092723 2.826935 7.080816 0.000000 1.828000 7.211052 4.146763 4.228660 5.409407 2.429445 4.711554 2.838979 5.292722 1.405680 5.191832 2.430455 6.218178 0.000000 7.213345 1.828009 4.146882 5.402165 4.228644 4.710005 2.429425 5.287880 2.838962 5.192930 1.405679 6.213194 2.430441 6.116747 0.000000 2.804050 7.408883 4.682490 3.740264 6.504875 2.825302 5.379614 2.471517 6.223062 2.453004 5.597233 1.406935 7.132470 1.409531 6.585567 0.000000 7.414592 2.804031 4.682576 6.499082 3.740257 5.379621 2.825305 6.220093 2.471522 5.600577 2.453027 7.129931 1.406932 6.588373 1.409533 7.298194 0.000000 2.932010 6.679618 2.964033 4.632277 3.319912 2.175781 3.336094 3.464559 3.501290 1.093575 4.291292 3.920492 4.567556 2.177099 5.172378 3.444380 5.303106 0.000000 6.677155 2.932002 2.964274 3.311143 4.632333 3.332205 2.175820 3.493940 3.464593 4.288954 1.093581 4.559707 3.920516 5.168495 2.177092 5.296846 3.444396 4.664688 0.000000 4.970746 7.374291 5.021771 2.689115 7.555634 3.443234 5.890003 2.184919 7.068924 3.922978 5.789436 1.096080 7.991338 3.422299 6.889171 2.166696 7.920021 5.016548 5.105643 0.000000 7.384363 4.970735 5.021749 7.552483 2.689073 5.892152 3.443227 7.068851 2.184912 5.795582 3.922996 7.992562 1.096081 6.895707 3.422295 7.924084 2.166704 5.114593 5.016573 8.942240 0.000000 2.934371 8.168861 5.776407 4.623957 7.502871 3.919230 6.421322 3.461702 7.226589 3.442250 6.566891 2.174815 8.066107 2.177965 7.473846 1.093940 8.182411 4.345745 6.238884 2.497046 8.826615 0.000000 8.175243 2.934337 5.776491 7.496661 4.623949 6.421320 3.919230 7.223419 3.461709 6.570401 3.442268 8.063320 2.174817 7.476885 2.177968 8.182396 1.093937 6.245444 4.345748 8.822093 2.497068 9.009774 0.000000 6.632803 6.546365 4.087191 1.015203 7.064001 3.381291 5.081268 2.100063 6.462013 4.571827 4.861236 2.668268 7.431136 4.827065 6.101760 4.067837 7.287041 5.525037 3.962668 2.472796 8.473804 4.780703 8.240597 0.000000 6.620522 5.832605 2.590470 1.018759 5.614023 2.657766 3.691564 2.088928 5.055949 4.060823 3.696500 3.369389 6.110893 4.814769 5.051081 4.556353 6.118523 4.772072 2.966070 3.703126 7.131762 5.511853 7.135341 1.757980 0.000000 5.839724 6.620577 2.590415 5.615417 1.018752 3.695228 2.657846 5.059058 2.088960 3.702298 4.060906 6.115175 3.369405 5.057327 4.814807 6.124075 4.556386 2.972629 4.772200 7.135706 3.703093 7.141220 5.511878 6.630203 5.178311 0.000000 6.557393 6.632749 4.087111 7.064143 1.015202 5.085123 3.381290 6.464757 2.100044 4.868694 4.571823 7.435596 2.668215 6.110114 4.827010 7.293839 4.067784 3.972106 5.525065 8.477595 2.472705 8.248030 4.780645 8.072040 6.628794 1.757965 0.000000 0.4308515 0.1970133 0.1829273 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 44340 LenC2= 7783 LenP2D= 24428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.30D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 199 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1889.62079665648 -1889.69879272878 -0.077996072305 -1889.92508986781 -0.226297139030 -1889.91796635247 0.007123515340 -1889.93398013404 -0.016013781568 -1889.93917805701 -0.005197922965 -1889.93921807323 -0.000040016222 -1889.93922759733 -0.000009524102 -1889.93922627960 0.000001317725 -1889.93922695035 -0.000000670749 -1889.93922648178 0.000000468570 -1889.93922758108 -0.000001099293 -1889.93922758726 -0.000000006182 -1889.93922758854 -0.000000001279 -1889.93922758866 -0.000000000126 -1889.93922758876 -0.000000000098 -1889.93922758874 0.000000000019 -1889.93922759 17 1.884472475243e+03 -7.420671444191e+03 2.167579847174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754583. IVT= 158988 IEndB= 158988 NGot= 2818572288 MDV= 2553786786 LenX= 2553786786 LenY= 2553740549 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51731043e-03 -7.30893635e-04 -1.01238328e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004747031 -0.036843043 0.030696085 -0.004721492 0.036815901 0.030651974 0.001222861 0.000007322 -0.037229477 -0.001098020 -0.013934485 0.008905197 0.000975442 0.013866643 0.008951806 -0.002570308 -0.014445244 0.009179697 -0.001276087 0.014277395 0.012317741 -0.000177338 0.041219338 -0.030858046 0.001947450 -0.040045608 -0.031442973 -0.000165002 -0.009470070 0.004111935 0.000965987 0.008693867 0.002838857 0.012651509 -0.004595099 0.012854259 -0.012510080 0.004761562 0.012842629 -0.005344672 0.022072193 -0.019371793 0.005344273 -0.022353956 -0.019573053 0.010698620 0.006632485 0.004139061 -0.010666081 -0.006597484 0.004146696 -0.003872800 -0.002175841 -0.000922139 0.003799890 0.002134760 -0.000898014 0.002724586 0.004689062 -0.000921771 -0.002663768 -0.004658632 -0.000952611 0.003561814 -0.001546744 0.004212338 -0.003537408 0.001540840 0.004185813 0.001551468 0.002498514 -0.000308551 -0.004117809 0.001342680 -0.003620274 0.004098065 -0.001338053 -0.003605667 -0.001568130 -0.002548305 -0.000329719 0.041219338 0.013948822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1889.95929716194 -1889.95938016652 -0.000083004581 -1889.95937986572 0.000000300801 -1889.95940984281 -0.000029977090 -1889.95940957608 0.000000266728 -1889.95941003153 -0.000000455450 -1889.95941067493 -0.000000643400 -1889.95941068481 -0.000000009882 -1889.95941068532 -0.000000000508 -1889.95941068542 -0.000000000100 -1889.95941068544 -0.000000000020 -1889.95941069 11 1.883373093096e+03 -7.345485571713e+03 2.130598261894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754583. IVT= 158988 IEndB= 158988 NGot= 2818572288 MDV= 2553786786 LenX= 2553786786 LenY= 2553740549 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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0.26318 -0.02973 0.37825 0.31700 0.38691 0.39424 -0.03108 0.06212 0.06598 0.00405 -0.00525 -0.01250 0.02010 -0.00090 0.00949 -0.12022 -0.01792 -0.05226 -0.01606 0.03397 -0.02418 -0.02030 -0.01560 -0.01833 -0.01064 0.03033 -0.01174 -0.00375 0.01165 0.00236 -0.01024 0.01572 -0.02280 -0.00433 -0.01060 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22403 0.97452 1.01046 1.08637 0.92906 1.80234 1.78844 1.79684 0.22760 0.22854 0.22815 0.91531 0.73979 0.84401 0.96608 0.70172 0.86726 0.74383 1.22403 0.97452 1.01046 1.08636 0.92907 1.80235 1.78843 1.79683 0.22760 0.22854 0.22815 0.91547 0.73968 0.84396 0.96629 0.70161 0.86719 0.74103 1.22736 0.97803 1.00718 1.06386 0.90925 1.78827 1.81182 1.79547 0.21225 0.20870 0.21178 0.57288 0.87158 0.65592 0.26780 0.94216 0.58237 1.15902 0.83140 0.81074 0.75884 1.06745 0.98332 1.10728 0.34243 0.23076 0.39756 1.15902 0.83140 0.81074 0.75878 1.06710 0.98352 1.10744 0.34183 0.23113 0.39782 1.17436 0.81403 0.72998 0.62784 0.82782 0.90879 0.84499 0.08548 0.13625 0.16982 1.17436 0.81403 0.72998 0.62794 0.82779 0.90874 0.84502 0.08512 0.13663 0.16987 1.17443 0.81402 0.76766 0.32917 0.88782 0.84428 0.82673 -0.14819 -0.04535 0.04516 1.17443 0.81403 0.76765 0.32918 0.88808 0.84408 0.82668 -0.14878 -0.04483 0.04533 1.17439 0.81402 0.75480 0.51231 0.87150 0.91611 0.82782 0.06684 0.17146 0.06562 1.17438 0.81401 0.75478 0.51229 0.87180 0.91584 0.82783 0.06672 0.17112 0.06567 1.17432 0.81415 0.74666 0.52728 0.87018 0.91287 0.84820 0.14270 0.17726 0.16241 1.17432 0.81415 0.74667 0.52723 0.87032 0.91273 0.84819 0.14256 0.17727 0.16254 1.17445 0.81404 0.74360 0.64242 0.91116 0.79529 0.84115 0.07160 -0.00145 0.12783 1.17445 0.81404 0.74359 0.64255 0.91139 0.79511 0.84109 0.07128 -0.00115 0.12790 1.17440 0.81410 0.75538 0.51897 0.88308 0.88204 0.84667 0.15538 -0.01893 0.18911 1.17440 0.81410 0.75538 0.51895 0.88325 0.88193 0.84663 0.15505 -0.01850 0.18913 0.51033 0.22620 0.51033 0.22617 0.51363 0.26052 0.51363 0.26053 0.51169 0.23642 0.51169 0.23642 0.49487 0.19680 0.48600 0.19026 0.48601 0.19026 0.49487 0.19680 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 Cl Cl S N N C C C C C C C C C C C C H H H H H H H H H H -0.074328 -0.074366 0.152282 -0.688809 -0.688782 -0.319360 -0.319486 0.504269 0.504158 -0.174859 -0.174453 -0.376032 -0.375989 -0.120086 -0.120246 -0.200194 -0.200311 0.263471 0.263499 0.225855 0.225840 0.251898 0.251892 0.308334 0.323744 0.323731 0.308328 0.00000 -1.42448488e-03 1.31080252e-04 -9.72919426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0036 0.0003 -2.4729 2.4729 -113.4239 -110.0111 -123.7240 25.1896 0.0056 0.0086 2.2957 5.7086 -8.0043 25.1896 0.0056 0.0086 -0.4439 0.0491 -18.9738 -0.0746 0.0203 8.6124 -0.0666 0.0236 -46.1321 -0.0657 -4719.5981 -1966.4088 -1312.3505 758.3779 -0.9020 694.0740 -0.3205 -0.9333 -0.3842 -1124.6008 -1046.5816 -539.0691 0.1772 -0.1990 193.8054 0 -1889.9594107 9.628E-9 4.186E-5 1.706809,4.2441889,-5.9509979,18.7278407,0.0041312,0.0063999 C01 [X(C12H10Cl2N2S1)] -0.0014245 0.0001311 -0.9729194 @ -0.000001660 0.000013073 -0.000006698 0.000001100 -0.000013005 -0.000007912 -0.000006251 0.000007179 -0.000076509 -0.000051433 -0.000006981 0.000057680 0.000055191 0.000004887 0.000060973 -0.000050360 -0.000078422 0.000010425 0.000062528 0.000068269 0.000008184 0.000042553 0.000094661 -0.000069205 -0.000056624 -0.000084562 -0.000079789 0.000031634 0.000058511 -0.000009249 -0.000034674 -0.000060868 -0.000008749 0.000035120 -0.000021199 0.000043681 -0.000032337 0.000020381 0.000042030 0.000013787 -0.000122557 0.000056854 -0.000014424 0.000123189 0.000058160 -0.000019480 0.000084627 -0.000018972 0.000021359 -0.000083623 -0.000016915 -0.000009830 -0.000013683 -0.000001993 0.000008990 0.000013440 -0.000000857 0.000004849 0.000013367 -0.000000494 -0.000004518 -0.000013176 0.000000157 0.000016654 -0.000001112 0.000008721 -0.000016121 0.000001315 0.000008753 0.000024605 0.000000681 -0.000021092 -0.000002752 -0.000001761 -0.000010796 0.000005231 -0.000002059 -0.000005482 -0.000023134 -0.000000571 -0.000020907 275.1127999999998 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:27ClClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000116020 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.1127999999998 0 1 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:27ClClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32010.inp" -scrdir="/scratch/" chk=000116020-Freq.chk nprocshared=12 mem=21GB #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 000116020 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 35 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 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 3 3 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000055 0.033803 0.011920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.608195e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.5548014134 214 484 214 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1127999999998 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:27ClClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.337239 0.000000 5.623070 5.623248 0.000000 6.056656 6.086116 3.079011 0.000000 6.095267 6.056649 3.078930 6.056041 0.000000 4.113055 5.951416 1.857340 2.459531 4.146866 0.000000 5.954203 4.113055 1.857423 4.143274 2.459549 2.871661 0.000000 4.666979 6.168503 2.837290 1.389702 5.501360 1.430730 3.855912 0.000000 6.175309 4.666971 2.837273 5.498975 1.389703 3.857799 1.430727 5.054563 0.000000 2.798828 6.514981 2.839509 3.748840 4.094130 1.410705 3.458787 2.476010 4.022193 0.000000 6.515533 2.798837 2.839662 4.087300 3.748863 3.456658 1.410708 4.017175 2.476022 4.171920 0.000000 4.114214 6.921883 4.158662 2.451776 6.534136 2.446853 5.021160 1.428379 6.115626 2.826918 5.087667 0.000000 6.929776 4.114194 4.158683 6.530332 2.451764 5.022583 2.446852 6.114661 1.428384 5.092723 2.826934 7.080816 0.000000 1.828000 7.211053 4.146764 4.228660 5.409408 2.429445 4.711554 2.838979 5.292723 1.405680 5.191832 2.430455 6.218178 0.000000 7.213345 1.828009 4.146882 5.402166 4.228644 4.710005 2.429425 5.287881 2.838961 5.192931 1.405679 6.213195 2.430440 6.116747 0.000000 2.804050 7.408883 4.682490 3.740264 6.504875 2.825302 5.379613 2.471517 6.223063 2.453003 5.597233 1.406935 7.132470 1.409531 6.585567 0.000000 7.414592 2.804031 4.682576 6.499082 3.740257 5.379621 2.825305 6.220093 2.471522 5.600577 2.453027 7.129931 1.406932 6.588374 1.409532 7.298193 0.000000 2.932011 6.679618 2.964033 4.632277 3.319912 2.175781 3.336094 3.464559 3.501290 1.093576 4.291292 3.920493 4.567556 2.177100 5.172378 3.444381 5.303106 0.000000 6.677155 2.932002 2.964274 3.311144 4.632333 3.332205 2.175820 3.493940 3.464593 4.288954 1.093582 4.559708 3.920515 5.168496 2.177093 5.296846 3.444396 4.664688 0.000000 4.970746 7.374291 5.021770 2.689115 7.555634 3.443234 5.890002 2.184918 7.068924 3.922977 5.789436 1.096080 7.991338 3.422298 6.889172 2.166696 7.920021 5.016549 5.105643 0.000000 7.384362 4.970735 5.021750 7.552484 2.689073 5.892152 3.443227 7.068851 2.184912 5.795583 3.922996 7.992563 1.096082 6.895707 3.422295 7.924084 2.166704 5.114593 5.016573 8.942239 0.000000 2.934370 8.168862 5.776407 4.623957 7.502871 3.919230 6.421321 3.461702 7.226589 3.442250 6.566892 2.174815 8.066107 2.177964 7.473846 1.093940 8.182411 4.345746 6.238884 2.497046 8.826615 0.000000 8.175243 2.934337 5.776491 7.496661 4.623948 6.421320 3.919230 7.223420 3.461708 6.570401 3.442267 8.063320 2.174817 7.476885 2.177968 8.182396 1.093937 6.245444 4.345748 8.822093 2.497067 9.009774 0.000000 6.632803 6.546365 4.087191 1.015203 7.064001 3.381291 5.081267 2.100062 6.462013 4.571826 4.861236 2.668268 7.431135 4.827064 6.101760 4.067836 7.287041 5.525037 3.962669 2.472795 8.473804 4.780702 8.240598 0.000000 6.620522 5.832605 2.590470 1.018759 5.614023 2.657766 3.691563 2.088928 5.055949 4.060822 3.696500 3.369390 6.110893 4.814769 5.051082 4.556353 6.118523 4.772072 2.966070 3.703125 7.131762 5.511853 7.135341 1.757980 0.000000 5.839724 6.620577 2.590416 5.615417 1.018752 3.695229 2.657846 5.059059 2.088960 3.702298 4.060905 6.115176 3.369404 5.057328 4.814807 6.124075 4.556386 2.972629 4.772201 7.135706 3.703093 7.141220 5.511877 6.630203 5.178311 0.000000 6.557392 6.632749 4.087111 7.064143 1.015202 5.085123 3.381290 6.464757 2.100044 4.868694 4.571823 7.435597 2.668215 6.110115 4.827010 7.293839 4.067783 3.972105 5.525065 8.477594 2.472706 8.248030 4.780644 8.072040 6.628793 1.757965 0.000000 C12H10Cl2N2S 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 0 275.1127999999998 AuxInfo=1/0/N:16,17,12,13,10,11,14,15,8,9,6,7,1,2,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/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/rA:27ClClSNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3;s4s6;s5s7;s6;s7;s8;s9;s1s10;s2s11;s12s14;s13s15;s10;s11;s12;s13;s16;s17;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4308515 0.1970133 0.1829273 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= 44340 LenC2= 7783 LenP2D= 24428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 5.30D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 200 200 200 200 200 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1889.67320558539 -1889.73392979313 -0.060724207747 -1889.94501250493 -0.211082711802 -1889.93927577994 0.005736724991 -1889.95258721491 -0.013311434962 -1889.95929518832 -0.006707973411 -1889.95931650105 -0.000021312734 -1889.95933302081 -0.000016519761 -1889.95943580122 -0.000102780410 -1889.95943538848 0.000000412739 -1889.95943591187 -0.000000523387 -1889.95943619011 -0.000000278244 -1889.95943621228 -0.000000022170 -1889.95943621260 -0.000000000317 -1889.95943621271 -0.000000000113 -1889.95943621267 0.000000000046 -1889.95943621 16 1.883372834865e+03 -7.345484984368e+03 2.130597911877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269755787. IVT= 160192 IEndB= 160192 NGot= 2818572288 MDV= 2553785582 LenX= 2553785582 LenY= 2553739345 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269603840. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.23D-14 1.19D-09 XBig12= 4.94D+02 9.15D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.23D-14 1.19D-09 XBig12= 8.99D+01 1.23D+00. 81 vectors produced by pass 2 Test12= 1.23D-14 1.19D-09 XBig12= 7.78D-01 1.09D-01. 81 vectors produced by pass 3 Test12= 1.23D-14 1.19D-09 XBig12= 8.80D-04 4.25D-03. 70 vectors produced by pass 4 Test12= 1.23D-14 1.19D-09 XBig12= 2.22D-07 3.59D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.19D-09 XBig12= 1.91D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.19D-09 XBig12= 5.20D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.237 -2.476 203.577 -0.017 -0.056 141.116 327.922 7.367 433.971 -0.071 -0.141 277.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1465.900S 2017-08-29T01:05:05.000+02:00 -100.69630 -100.69628 -88.10545 -14.01707 -14.01705 -9.96921 -9.96919 -9.95851 -9.95848 -9.94445 -9.94443 -9.92389 -9.92387 -9.92239 -9.92236 -9.91762 -9.91759 -9.17529 -9.17527 -7.70655 -7.00106 -7.00105 -6.98719 -6.98717 -6.98712 -6.98711 -5.72977 -5.72472 -5.71588 -0.85748 -0.85499 -0.80159 -0.80043 -0.76005 -0.74907 -0.72767 -0.69306 -0.66620 -0.65859 -0.63901 -0.57823 -0.56473 -0.54931 -0.52969 -0.49103 -0.48925 -0.48729 -0.48078 -0.43382 -0.41888 -0.41204 -0.41084 -0.40213 -0.39977 -0.39145 -0.37408 -0.35884 -0.35633 -0.34476 -0.33692 -0.32302 -0.31480 -0.31299 -0.30406 -0.26413 -0.26406 -0.25588 -0.25566 -0.24611 -0.24092 -0.21954 -0.18273 -0.17972 -0.05965 -0.05850 -0.03106 -0.03028 -0.01605 -0.01346 0.02306 0.02723 0.05336 0.06132 0.09108 0.09664 0.10196 0.10894 0.12229 0.12587 0.14431 0.14527 0.15420 0.15479 0.16576 0.16867 0.19969 0.20919 0.21600 0.22671 0.24930 0.25076 0.25615 0.27393 0.27926 0.29155 0.31355 0.32013 0.32554 0.33548 0.33752 0.33980 0.35351 0.35601 0.36182 0.36387 0.36460 0.37911 0.38253 0.38419 0.38931 0.39131 0.39935 0.40745 0.40759 0.41055 0.41238 0.42072 0.43351 0.43443 0.45883 0.47107 0.47370 0.48874 0.50345 0.50908 0.52722 0.52874 0.53048 0.56325 0.60202 0.60516 0.60848 0.61853 0.61937 0.63760 0.65791 0.66392 0.66478 0.68718 0.69290 0.70641 0.71666 0.74041 0.74692 0.76654 0.78009 0.79286 0.79891 0.80501 0.85769 0.88472 0.89532 0.90056 0.91810 0.92490 0.97298 0.98748 0.98971 0.99580 1.02944 1.03739 1.07694 1.09879 1.12402 1.14192 1.17602 1.18124 1.18304 1.20083 1.26655 1.32203 1.38203 1.39815 1.45399 1.46510 5.14045 5.19285 5.26144 5.88154 5.88271 5.91220 5.91315 5.91505 5.91693 7.53059 8.81444 8.81897 22.23892 22.29246 22.50905 22.53377 22.56689 22.57248 22.63691 22.63825 22.67072 22.68441 22.76204 22.77881 31.49123 31.49148 191.79734 217.71542 217.72117 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 Cl Cl S N N C C C C C C C C C C C C H H H H H H H H H H -0.074298 -0.074337 0.152324 -0.688788 -0.688760 -0.319431 -0.319557 0.504214 0.504104 -0.174902 -0.174497 -0.375940 -0.375896 -0.120124 -0.120284 -0.200141 -0.200261 0.263496 0.263524 0.225841 0.225826 0.251883 0.251878 0.308333 0.323741 0.323727 0.308327 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 Cl Cl S N N C C C C C C C C C C C C -0.074298 -0.074337 0.152324 -0.056714 -0.056705 -0.319431 -0.319557 0.504214 0.504104 0.088593 0.089026 -0.150099 -0.150071 -0.120124 -0.120284 0.051741 0.051617 0.00000 -1.78361098e-03 2.58091087e-03 9.72897029e-01 2.03236915e+02 -2.47576264e+00 2.03576790e+02 -1.70436649e-02 -5.58620645e-02 1.41116388e+02 -4.6447 -2.0498 0.0017 0.0022 0.0025 4.4000 14.3860 16.6369 37.1517 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 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