Gaussian 09 GINC-KIMIK2065 CBGUSER 000210686 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.2537999999999 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,6,5,8,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4;s3s4s5;s6;s1s2s4;s5;s8;s8;s11;s12;s13s14;s5;s6;s6;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3807.inp" -scrdir="/scratch/" chk=000210686.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210686 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 10 10 10 11 11 12 12 13 13 14 14 15 5 9 9 7 6 7 9 7 10 16 8 17 18 11 12 19 20 21 13 22 14 23 15 24 15 25 26 1.8283 1.7799 1.615 1.2051 1.495 1.4442 1.3838 1.5195 1.5112 1.1208 1.5089 1.1183 1.1164 1.4032 1.4012 1.1029 1.1003 1.0995 1.3965 1.0925 1.3983 1.0905 1.3993 1.0888 1.3982 1.0889 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 1 1 1 7 7 10 4 4 4 8 8 17 3 3 4 6 6 11 1 1 2 5 5 5 19 19 20 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 7 9 9 7 10 16 10 16 16 8 17 18 17 18 18 4 5 5 11 12 12 2 4 4 19 20 21 20 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 95.2359 119.3799 122.4835 118.0234 105.805 110.0811 108.9409 111.8064 109.0804 110.9631 110.6352 107.8488 109.3218 110.6564 111.5803 106.6491 121.1865 127.0098 111.8029 119.6578 120.3646 119.9769 122.7519 109.1294 128.1072 111.0405 112.8022 111.7934 106.8716 107.0363 106.9674 119.9309 119.84 120.2282 119.8372 120.246 119.9155 120.1052 119.8852 120.0095 120.191 119.7807 120.0281 119.9569 120.0069 120.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 10 10 16 16 1 1 1 7 7 7 16 16 16 4 4 17 17 18 18 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 10 16 2 4 8 17 18 8 17 18 3 5 3 5 1 2 1 2 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 11 12 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 0.4826 121.4492 -116.6678 -179.413 -0.5537 84.8363 -36.3128 -151.8987 -91.2176 147.6334 32.0475 3.9679 -176.3336 -179.8027 -0.1042 176.5789 -4.6402 0.4742 179.255 179.3734 -0.3036 59.5322 -120.1448 -63.5701 116.7529 -175.6394 -55.7027 64.8965 -58.3419 61.5948 -177.806 63.6861 -176.3771 -55.7779 -81.9241 98.3941 37.5474 -142.1345 156.1276 -23.5543 -179.2209 1.1306 0.4622 -179.1863 179.2225 -1.1865 -0.4584 179.1326 -0.1536 179.8661 179.4936 -0.4867 0.1468 179.9913 -179.4456 0.3989 -0.1581 179.9385 179.8221 -0.0813 0.1617 -179.935 -179.6824 0.2209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6588 LenP2D= 21379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.69D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00551 0.00615 0.00818 0.00999 0.01459 0.01494 0.02067 0.02070 0.02094 0.02104 0.02106 0.02111 0.02112 0.02119 0.02946 0.04360 0.04660 0.05699 0.05796 0.05918 0.06227 0.06752 0.07953 0.10134 0.13258 0.14958 0.15822 0.15951 0.16000 0.16000 0.16005 0.16013 0.16023 0.16070 0.17977 0.21997 0.22005 0.22201 0.22359 0.23707 0.24191 0.24982 0.25016 0.25891 0.26381 0.29449 0.29983 0.30710 0.31572 0.31832 0.32026 0.32738 0.32915 0.33385 0.33657 0.33766 0.34712 0.34828 0.34946 0.34973 0.35051 0.37334 0.41731 0.41976 0.44802 0.45445 0.45856 0.45931 0.46656 0.48091 0.92352 RFO step: Lambda=-6.10310736D-07. 1 2 0.00135218 0.00000099 0.00000134 0.00000124 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 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 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 3.59823 3.45108 3.18081 2.37553 2.83030 2.67267 2.64933 2.89466 2.90950 2.08635 2.88153 2.08568 2.08378 2.68170 2.67970 2.08722 2.08413 2.08398 2.66905 2.07112 2.67007 2.07074 2.67328 2.07053 2.67237 2.07052 2.07082 1.61004 2.07928 2.13591 2.06795 1.84769 1.96881 1.86760 1.95573 1.88661 1.93228 1.97315 1.84221 1.85303 1.93190 1.94143 1.91799 2.15533 2.15421 1.97356 2.09798 2.10309 2.08199 2.14167 1.92508 2.21635 1.90295 1.93901 1.93395 1.89657 1.89674 1.89379 2.09983 2.08234 2.10100 2.10040 2.08365 2.09911 2.09714 2.09140 2.09462 2.09677 2.09127 2.09514 2.09022 2.09667 2.09629 0.00412 2.14887 -2.00517 -3.11622 0.01211 1.51818 -0.59595 -2.63175 -1.63312 2.53594 0.50014 0.03681 -3.11863 -3.09546 0.03229 3.12318 -0.03239 -0.02805 3.09956 3.10805 -0.01971 0.95502 -2.17274 -1.17889 1.97653 -3.07495 -0.98522 1.12141 -0.99171 1.09802 -3.07854 1.11596 -3.07749 -0.97086 -1.50133 1.65739 0.56121 -2.56325 2.69885 -0.42561 -3.13154 0.01529 -0.00687 3.13996 3.13129 -0.01891 0.00667 3.13965 0.00313 3.13942 3.13943 -0.00747 -0.00273 -3.14123 -3.13563 0.00905 0.00089 3.13848 -3.13540 0.00220 -0.00109 -3.13868 3.13741 -0.00018 0.00002 0.00009 0.00030 -0.00018 -0.00007 0.00023 0.00017 0.00011 0.00001 -0.00001 0.00009 -0.00005 -0.00001 0.00002 0.00008 0.00002 0.00004 0.00003 0.00006 0.00000 0.00005 0.00000 0.00002 0.00003 0.00004 0.00002 0.00003 0.00005 -0.00005 0.00010 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00016 -0.00007 -0.00003 -0.00004 -0.00004 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00005 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00003 0.00002 0.00004 0.00002 -0.00004 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00044 0.00035 0.00006 -0.00011 0.00004 -0.00014 0.00004 0.00025 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00004 0.00003 -0.00007 0.00008 0.00012 0.00025 -0.00025 -0.00007 -0.00010 0.00022 -0.00013 0.00005 -0.00016 -0.00011 0.00014 0.00002 -0.00008 0.00004 0.00001 0.00004 -0.00005 -0.00004 0.00001 0.00002 -0.00018 -0.00008 -0.00013 0.00020 0.00014 0.00006 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00084 -0.00102 -0.00091 -0.00022 0.00085 0.00044 0.00060 0.00048 0.00021 0.00036 0.00024 0.00019 -0.00028 0.00041 -0.00005 -0.00040 0.00072 -0.00063 0.00049 0.00020 0.00066 0.00016 0.00062 0.00049 0.00095 -0.00040 -0.00032 -0.00038 -0.00039 -0.00031 -0.00037 -0.00072 -0.00064 -0.00071 0.00131 0.00147 0.00118 0.00135 0.00117 0.00133 0.00011 -0.00007 -0.00005 -0.00023 -0.00015 -0.00018 0.00001 -0.00002 0.00004 0.00000 0.00022 0.00018 0.00004 0.00002 0.00007 0.00005 0.00002 0.00005 0.00005 0.00009 -0.00006 -0.00009 -0.00003 -0.00007 0.00020 -0.00019 0.00015 -0.00028 -0.00006 0.00055 0.00049 0.00029 -0.00029 -0.00002 0.00016 -0.00011 -0.00001 0.00003 0.00014 0.00009 0.00014 0.00010 0.00010 -0.00002 0.00008 0.00000 0.00004 0.00006 0.00008 0.00006 0.00007 0.00015 -0.00017 0.00027 -0.00011 0.00001 0.00003 -0.00014 0.00014 -0.00024 0.00016 0.00045 -0.00015 0.00000 -0.00004 -0.00001 -0.00028 -0.00010 0.00022 -0.00012 0.00016 -0.00005 -0.00011 0.00014 0.00002 -0.00015 0.00017 0.00018 0.00009 -0.00016 -0.00028 -0.00003 0.00007 -0.00008 0.00000 0.00006 -0.00010 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00004 0.00003 0.00001 -0.00013 0.00007 0.00021 0.00042 0.00091 -0.00080 -0.00092 -0.00054 -0.00158 -0.00170 -0.00132 0.00086 0.00076 0.00161 0.00151 -0.00080 -0.00029 -0.00158 -0.00107 -0.00078 -0.00068 -0.00091 -0.00082 -0.00104 -0.00094 0.00083 0.00086 0.00101 0.00097 0.00099 0.00115 0.00087 0.00089 0.00104 -0.00304 -0.00278 -0.00296 -0.00270 -0.00334 -0.00308 -0.00007 0.00019 -0.00032 -0.00006 0.00014 0.00046 0.00040 0.00071 0.00002 0.00006 -0.00024 -0.00020 -0.00017 -0.00013 -0.00048 -0.00044 0.00021 0.00003 0.00017 0.00000 -0.00013 0.00004 -0.00017 0.00000 -0.00005 0.00024 0.00050 -0.00022 -0.00017 0.00058 0.00035 0.00033 -0.00003 -0.00001 0.00021 -0.00011 -0.00001 0.00004 0.00014 0.00006 0.00013 0.00009 0.00010 0.00000 0.00008 0.00000 0.00003 0.00007 0.00007 0.00006 0.00007 0.00007 -0.00013 0.00030 -0.00018 0.00010 0.00015 0.00011 -0.00011 -0.00031 0.00006 0.00067 -0.00028 0.00005 -0.00020 -0.00012 -0.00014 -0.00008 0.00014 -0.00007 0.00018 -0.00002 -0.00017 0.00011 0.00003 -0.00013 -0.00001 0.00010 -0.00004 0.00004 -0.00013 0.00004 0.00010 -0.00007 -0.00003 0.00009 -0.00012 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00002 0.00004 -0.00097 -0.00095 -0.00070 0.00021 0.00176 -0.00036 -0.00032 -0.00006 -0.00137 -0.00134 -0.00107 0.00104 0.00049 0.00201 0.00146 -0.00120 0.00043 -0.00221 -0.00057 -0.00057 -0.00002 -0.00075 -0.00020 -0.00055 0.00001 0.00043 0.00054 0.00062 0.00058 0.00068 0.00077 0.00014 0.00025 0.00034 -0.00173 -0.00131 -0.00177 -0.00135 -0.00217 -0.00175 0.00004 0.00012 -0.00037 -0.00029 -0.00001 0.00028 0.00040 0.00069 0.00006 0.00006 -0.00002 -0.00002 -0.00012 -0.00011 -0.00041 -0.00039 0.00022 0.00009 0.00023 0.00009 -0.00019 -0.00005 -0.00021 -0.00007 3.59818 3.45132 3.18131 2.37530 2.83012 2.67325 2.64968 2.89499 2.90946 2.08633 2.88175 2.08556 2.08376 2.68174 2.67985 2.08728 2.08426 2.08407 2.66915 2.07112 2.67016 2.07074 2.67331 2.07060 2.67244 2.07058 2.07090 1.61011 2.07915 2.13621 2.06777 1.84779 1.96896 1.86771 1.95562 1.88630 1.93235 1.97382 1.84193 1.85308 1.93171 1.94132 1.91785 2.15525 2.15435 1.97349 2.09815 2.10307 2.08183 2.14178 1.92511 2.21622 1.90294 1.93912 1.93392 1.89661 1.89661 1.89382 2.09993 2.08227 2.10098 2.10049 2.08353 2.09914 2.09717 2.09139 2.09461 2.09678 2.09127 2.09513 2.09016 2.09669 2.09633 0.00315 2.14792 -2.00587 -3.11601 0.01386 1.51782 -0.59627 -2.63181 -1.63449 2.53460 0.49907 0.03785 -3.11814 -3.09345 0.03375 3.12198 -0.03195 -0.03026 3.09899 3.10748 -0.01973 0.95427 -2.17294 -1.17944 1.97654 -3.07452 -0.98469 1.12203 -0.99113 1.09870 -3.07776 1.11611 -3.07724 -0.97052 -1.50306 1.65608 0.55944 -2.56461 2.69668 -0.42736 -3.13150 0.01541 -0.00724 3.13967 3.13128 -0.01864 0.00708 3.14034 0.00319 3.13948 3.13940 -0.00749 -0.00285 -3.14134 -3.13604 0.00865 0.00111 3.13857 -3.13517 0.00229 -0.00128 -3.13874 3.13720 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000050 0.006239 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.320503e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 8 8 10 10 10 11 11 12 12 13 13 14 14 15 5 9 9 7 6 7 9 7 10 16 8 17 18 11 12 19 20 21 13 22 14 23 15 24 15 25 26 1.9041 1.8262 1.6832 1.2571 1.4977 1.4143 1.402 1.5318 1.5396 1.104 1.5248 1.1037 1.1027 1.4191 1.418 1.1045 1.1029 1.1028 1.4124 1.096 1.4129 1.0958 1.4146 1.0957 1.4142 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 6 7 1 1 1 7 7 10 4 4 4 8 8 17 3 3 4 6 6 11 1 1 2 5 5 5 19 19 20 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 7 9 9 7 10 16 10 16 16 8 17 18 17 18 18 4 5 5 11 12 12 2 4 4 19 20 21 20 21 21 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26 92.2484 119.134 122.3786 118.4851 105.865 112.8043 107.0056 112.0553 108.0948 110.7116 113.0531 105.5507 106.171 110.69 111.236 109.8925 123.491 123.427 113.0769 120.2053 120.4981 119.2894 122.7088 110.2988 126.9874 109.0312 111.0974 110.8074 108.6656 108.6753 108.5059 120.3113 119.3095 120.3785 120.3439 119.3844 120.2699 120.1575 119.8287 120.0131 120.1361 119.8211 120.0426 119.7606 120.1302 120.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 10 10 16 16 1 1 1 7 7 7 16 16 16 4 4 17 17 18 18 6 6 12 12 6 6 11 11 8 8 22 22 8 8 23 23 11 11 24 24 12 12 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 10 16 2 4 8 17 18 8 17 18 3 5 3 5 1 2 1 2 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 11 12 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 0.2358 123.1214 -114.8877 -178.5461 0.6937 86.9852 -34.1454 -150.7883 -93.5706 145.2988 28.6559 2.1091 -178.6841 -177.3569 1.8499 178.9451 -1.8557 -1.6073 177.5919 178.0781 -1.1293 54.7187 -124.4887 -67.5456 113.247 -176.1819 -56.4492 64.2518 -56.8208 62.9119 -176.3871 63.94 -176.3273 -55.6263 -86.0202 94.9613 32.155 -146.8636 154.6326 -24.3859 -179.4241 0.876 -0.3937 179.9064 179.4098 -1.0836 0.3823 179.8889 0.1792 179.8755 179.8758 -0.4279 -0.1562 -179.9793 -179.6585 0.5185 0.0508 179.8216 -179.645 0.1259 -0.0623 -179.8332 179.7604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.2537999999999 AuxInfo=1/0/N:10,15,13,14,11,12,6,5,8,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4;s3s4s5;s6;s1s2s4;s5;s8;s8;s11;s12;s13s14;s5;s6;s6;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.980980 0.000000 3.863872 4.998981 0.000000 2.587880 2.698448 2.310920 0.000000 1.828335 4.249728 2.442415 2.454499 0.000000 4.040325 3.185036 2.815937 1.494952 3.856646 0.000000 2.676729 3.979665 1.205073 1.444206 1.519462 2.537525 0.000000 4.752081 3.832222 3.396521 2.470103 4.535401 1.508859 3.277071 0.000000 1.779851 1.614993 3.530357 1.383829 2.665446 2.524272 2.424596 3.331502 0.000000 2.742974 5.252863 3.065994 3.536400 1.511208 4.847434 2.509676 5.758962 3.752242 0.000000 5.388041 5.074375 3.180592 3.227680 4.740080 2.518111 3.462387 1.403192 4.288822 5.926985 0.000000 5.296756 3.737554 4.724676 3.382664 5.479809 2.525370 4.419280 1.401201 3.780812 6.799898 2.428393 0.000000 6.400309 6.005035 4.412884 4.477948 5.817433 3.802715 4.692832 2.423784 5.372746 7.083439 1.396525 2.800126 0.000000 6.324511 4.931236 5.626226 4.591271 6.433581 3.808063 5.436144 2.422419 4.978369 7.827423 2.798014 1.398265 2.422213 0.000000 6.817454 5.947104 5.500704 5.039974 6.582499 4.307339 5.551899 2.798557 5.664341 7.954505 2.422573 2.424135 1.399339 1.398198 0.000000 2.435027 4.922404 2.821207 3.172693 1.120814 4.475551 2.162964 4.829469 3.390572 2.179893 4.795043 5.725146 5.670769 6.474758 6.453473 0.000000 4.666034 4.157047 2.497785 2.123775 4.118485 1.118334 2.653554 2.172058 3.355015 4.854375 2.703063 3.372696 4.061523 4.534285 4.809681 4.774787 0.000000 4.388670 2.781055 3.819006 2.141447 4.573610 1.116442 3.413580 2.182263 2.680874 5.475056 3.422276 2.672762 4.580117 4.052956 4.831966 5.304880 1.792361 0.000000 3.736161 6.103180 2.865971 4.032224 2.167204 5.159776 2.763009 6.005622 4.546535 1.102852 5.948185 7.180259 7.084793 8.144959 8.105605 2.554874 4.957253 5.903804 0.000000 2.931886 5.035924 3.393897 3.538429 2.187098 4.756192 2.813906 5.895930 3.687018 1.100349 6.245173 6.918012 7.504937 8.073005 8.333077 3.116511 4.700439 5.202311 1.769590 0.000000 2.998606 5.794990 4.087999 4.422412 2.174059 5.814694 3.475710 6.665613 4.386392 1.099539 6.837789 7.618405 7.919364 8.601487 8.738723 2.513997 5.909315 6.401139 1.770823 1.768023 0.000000 5.375707 5.521804 2.433569 3.233915 4.387095 2.717916 3.054147 2.165184 4.481080 5.392694 1.092488 3.417238 2.163333 3.890467 3.414090 4.445439 2.525353 3.755755 5.240423 5.739863 6.345021 0.000000 5.217201 3.095873 5.261289 3.510982 5.722627 2.737102 4.774094 2.166124 3.582945 6.994225 3.418482 1.090549 3.890635 2.159959 3.411184 6.099770 3.696218 2.454854 7.504048 6.985084 7.772570 4.319885 0.000000 7.085786 6.991414 4.753944 5.256638 6.289125 4.673333 5.217624 3.410387 6.225907 7.478915 2.156583 3.888876 1.088750 3.408963 2.160439 6.011796 4.767217 5.531193 7.341308 7.990387 8.292162 2.489031 4.979377 0.000000 6.962053 5.289303 6.652766 5.426818 7.277432 4.680743 6.372143 3.408496 5.611202 8.697460 3.886913 2.157158 3.409409 1.088904 2.159737 7.313719 5.473094 4.743057 9.088249 8.920058 9.422265 4.979355 2.482994 4.308873 0.000000 7.747256 6.902952 6.463527 6.094703 7.511893 5.395821 6.547961 3.887054 6.669923 8.901285 3.408432 3.410113 2.160203 2.159487 1.088499 7.281786 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74108 1.22728 0.97846 1.00688 1.08984 0.84842 1.80016 1.79184 1.80406 0.21002 0.21163 0.20953 0.72910 0.62108 0.77747 0.58267 0.31819 0.69291 0.74102 1.22739 0.97714 1.00899 1.07037 0.85781 1.80270 1.79386 1.80124 0.21060 0.21251 0.21108 0.74870 0.63143 0.72652 0.73470 0.32860 0.74828 1.13244 0.85920 0.97416 0.83875 1.17352 1.13399 1.10473 0.36987 0.23906 0.34885 1.15929 0.83092 0.83474 0.67599 1.02220 0.97399 1.06606 0.23034 -0.05254 0.30681 1.17426 0.81405 0.71198 0.77985 0.89845 0.83192 0.92544 0.11084 0.09702 0.25860 1.17429 0.81416 0.72707 0.75271 0.79081 0.98910 0.86660 0.04912 0.30466 0.13964 1.17452 0.81398 0.79578 0.19311 0.84148 0.85049 0.80754 0.06118 0.03328 0.08853 1.17436 0.81400 0.75736 0.34748 0.86145 0.92856 0.81505 -0.06105 -0.24055 0.09590 1.17444 0.81413 0.78631 0.62896 0.84417 0.93380 0.81611 0.23910 0.10295 0.26492 1.17421 0.81435 0.72614 0.66854 0.86259 0.93437 0.92836 0.12423 0.21134 0.20192 1.17436 0.81401 0.75377 0.54831 0.89112 0.93293 0.80553 0.11586 0.15153 0.18592 1.17438 0.81402 0.75522 0.54052 0.87870 0.94086 0.80557 0.09519 0.19448 0.20027 1.17438 0.81411 0.75560 0.51362 0.87918 0.93868 0.80483 0.04965 0.12247 0.19094 1.17439 0.81412 0.75657 0.50950 0.88486 0.93299 0.80397 0.11063 0.06730 0.17642 1.17440 0.81414 0.75669 0.52000 0.89312 0.91703 0.80848 0.16834 -0.02849 0.21268 0.49834 0.18805 0.50267 0.24445 0.50135 0.23895 0.50701 0.24406 0.50804 0.24984 0.51006 0.24503 0.51423 0.21208 0.51582 0.22509 0.51930 0.24868 0.51903 0.24883 0.51928 0.24681 -0.4735 -2.1454 -0.4045 2.2340 -90.5960 -111.2599 -100.5852 7.3496 -1.2464 4.4175 10.2177 -10.4462 0.2285 7.3496 -1.2464 4.4175 77.7763 -99.1154 18.2556 59.7431 -48.8596 -23.1894 25.6674 -32.1157 -1.8805 -4.1526 -3469.0372 -1555.6394 -430.1196 199.5085 -128.5742 124.5738 -3.2318 -41.3968 -11.8711 -847.2841 -678.8329 -324.7595 21.7277 -20.5781 41.3815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.2537999999999 AuxInfo=1/0/N:10,15,13,14,11,12,6,5,8,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4;s3s4s5;s6;s1s2s4;s5;s8;s8;s11;s12;s13s14;s5;s6;s6;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080660 0.000000 3.978732 5.109961 0.000000 2.660278 2.763735 2.354281 0.000000 1.904104 4.348850 2.459289 2.458659 0.000000 4.113113 3.217968 2.849357 1.497728 3.861681 0.000000 2.750758 4.029364 1.257074 1.414316 1.531788 2.511185 0.000000 4.910414 3.906670 3.482301 2.521295 4.627968 1.524841 3.325620 0.000000 1.826234 1.683214 3.592777 1.401967 2.689532 2.541181 2.420153 3.416845 0.000000 2.875519 5.425915 3.043197 3.595878 1.539640 4.883231 2.547161 5.860163 3.846099 0.000000 5.649413 5.210365 3.331222 3.339296 4.935540 2.552702 3.608665 1.419096 4.445708 6.098073 0.000000 5.426362 3.780659 4.813254 3.420222 5.561660 2.555530 4.454826 1.418037 3.847028 6.906602 2.448185 0.000000 6.696718 6.157774 4.582651 4.600652 6.052466 3.852473 4.861849 2.455989 5.552089 7.290676 1.412403 2.825733 0.000000 6.510370 5.007675 5.750662 4.660303 6.573341 3.854916 5.519336 2.455938 5.086274 7.979466 2.826163 1.412942 2.446848 0.000000 7.079553 6.076192 5.658639 5.146279 6.789278 4.364095 5.691445 2.839306 5.823698 8.151241 2.450230 2.450017 1.414637 1.414158 0.000000 2.464585 4.979228 2.819823 3.126105 1.104047 4.442343 2.148445 4.889576 3.368978 2.189007 4.981427 5.769731 5.911222 6.589398 6.654042 0.000000 4.686513 4.162222 2.470768 2.085102 4.058851 1.103693 2.577543 2.175430 3.328119 4.809460 2.708565 3.407661 4.092062 4.585084 4.860341 4.689017 0.000000 4.376390 2.723281 3.824929 2.092612 4.519468 1.102687 3.338968 2.181540 2.617993 5.469638 3.434902 2.692955 4.609352 4.087380 4.871930 5.214068 1.806173 0.000000 3.845328 6.227891 2.770237 4.036883 2.167827 5.134308 2.758418 6.024056 4.594819 1.104511 6.025238 7.205800 7.192525 8.206863 8.203749 2.540590 4.861078 5.852899 0.000000 3.049092 5.209781 3.367659 3.607730 2.193000 4.795693 2.837798 5.991650 3.783644 1.102875 6.395360 7.024415 7.686522 8.217623 8.511730 3.108270 4.657427 5.204869 1.793320 0.000000 3.114026 5.984070 4.061606 4.477729 2.189278 5.852596 3.504620 6.771203 4.481972 1.102796 7.016171 7.730132 8.138749 8.761946 8.947588 2.513569 5.866323 6.398460 1.793364 1.790132 0.000000 5.664435 5.672949 2.616508 3.362521 4.614775 2.746789 3.243006 2.176640 4.651437 5.581369 1.095990 3.438873 2.182139 3.922137 3.445476 4.674920 2.509239 3.761662 5.339393 5.899185 6.540126 0.000000 5.262656 3.064775 5.314998 3.504098 5.739409 2.753173 4.755360 2.176338 3.582185 7.056175 3.439372 1.095790 3.921507 2.181299 3.444333 6.071697 3.727189 2.470429 7.496685 7.054809 7.837703 4.340601 0.000000 7.425350 7.168181 4.944705 5.397490 6.569096 4.727353 5.422690 3.446962 6.429980 7.718308 2.175986 3.921401 1.095679 3.440499 2.179981 6.316930 4.796795 5.563456 7.480459 8.194760 8.547928 2.511670 5.017175 0.000000 7.123383 5.343746 6.773815 5.486749 7.403989 4.730471 6.443623 3.446613 5.703211 8.845287 3.921826 2.176382 3.440771 1.095671 2.179859 7.412548 5.532435 4.783698 9.148274 9.063240 9.578896 5.017796 2.510189 4.347416 0.000000 8.029995 7.042363 6.634411 6.210362 7.742140 5.459916 6.704062 3.935138 6.842311 9.118965 3.443295 3.443093 2.181365 2.180702 1.095832 7.514142 5.935034 5.947287 9.142952 9.532950 9.878721 4.351749 4.350330 2.512767 2.512416 0.000000 0.7653815 0.3323472 0.2581175 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6539 LenP2D= 21157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.06D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1350.72570275992 -1350.60540728882 0.120295471093 -1350.87365654602 -0.268249257196 -1350.92688937773 -0.053232831709 -1350.98352959233 -0.056640214605 -1350.98852632262 -0.004996730291 -1350.98914374521 -0.000617422581 -1350.98931138813 -0.000167642928 -1350.98932304997 -0.000011661836 -1350.98933530633 -0.000012256363 -1350.98933371185 0.000001594482 -1350.98933578452 -0.000002072670 -1350.98933580838 -0.000000023861 -1350.98933590541 -0.000000097029 -1350.98933590895 -0.000000003541 -1350.98933590919 -0.000000000240 -1350.98933590922 -0.000000000029 -1350.98933590924 -0.000000000019 -1350.98933591 18 1.346960135448e+03 -5.548490484037e+03 1.668203037057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86282850e-01 -8.44072131e-01 -1.59132794e-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 16 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.018614917 0.023902448 -0.023001150 0.017822977 0.049823345 0.010591374 0.015637856 -0.068449640 0.021293276 0.000651962 -0.012269432 0.006416377 0.006249713 -0.013476560 -0.010138136 -0.005032140 -0.001544566 0.014068554 -0.002163896 0.065774142 -0.011223298 -0.006190352 0.001528261 0.007129093 -0.007376884 -0.033626833 -0.001729744 -0.016470090 -0.014297828 0.006894581 -0.003677033 -0.009101662 0.001625735 0.000390605 0.008383619 0.001911777 0.002436037 -0.009049636 -0.003709106 0.005667326 0.008403549 -0.002889999 0.008792157 -0.001674247 -0.005807849 -0.000820664 0.003458426 0.009745925 -0.002365581 0.004369812 -0.008423872 -0.004160519 -0.004186074 -0.008829630 0.001906456 -0.002210895 -0.000796016 0.002042873 0.003107450 0.001647383 -0.000864888 0.001282850 -0.003013238 -0.000736893 -0.001096653 0.001501969 -0.001690963 0.002464310 0.001781855 0.001359791 -0.004393931 -0.001330864 0.002892724 0.003531283 -0.001089776 0.004314346 -0.000651540 -0.002625219 0.068449640 0.015056826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1351.00436778531 -1351.00444191527 -0.000074129965 -1351.00444146425 0.000000451022 -1351.00439944815 0.000042016096 -1351.00439945861 -0.000000010456 -1351.00439967027 -0.000000211659 -1351.00439987131 -0.000000201046 -1351.00439992114 -0.000000049826 -1351.00439992217 -0.000000001026 -1351.00439992247 -0.000000000303 -1351.00439992247 -0.000000000004 -1351.00439992249 -0.000000000017 -1351.00439992 12 1.346136488243e+03 -5.503732144577e+03 1.646291630262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.125657 -88.067761 -18.782513 -14.088121 -10.042725 -10.023318 -9.974887 -9.956381 -9.923862 -9.918810 -9.911799 -9.910693 -9.910608 -9.909475 -9.908767 -7.726864 -7.669704 -5.749589 -5.745141 -5.736676 -5.692935 -5.686874 -5.680074 -0.997261 -0.919045 -0.790597 -0.774431 -0.738207 -0.709223 -0.678584 -0.672533 -0.642885 -0.611002 -0.576957 -0.549653 -0.544030 -0.504822 -0.472431 -0.453995 -0.445830 -0.430233 -0.419705 -0.408233 -0.400127 -0.390582 -0.379326 -0.375140 -0.361014 -0.355459 -0.353047 -0.343726 -0.338827 -0.328472 -0.322256 -0.310769 -0.302302 -0.251936 -0.244989 -0.231055 -0.229379 -0.223181 -0.204569 -0.106684 -0.053909 -0.044567 -0.042366 -0.035786 0.002043 0.065464 0.073691 0.087192 0.093620 0.097334 0.109035 0.123015 0.126686 0.132157 0.137781 0.143156 0.148104 0.157904 0.158588 0.161209 0.171665 0.177418 0.191124 0.212986 0.220517 0.231927 0.238673 0.255757 0.264095 0.267782 0.273838 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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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74112 1.22723 0.97919 1.00663 1.09524 0.86329 1.79854 1.79151 1.80379 0.21055 0.21186 0.20985 0.70395 0.61304 0.76957 0.57358 0.36899 0.71739 0.74106 1.22734 0.97779 1.00876 1.07602 0.87053 1.80277 1.79267 1.80016 0.21074 0.21253 0.21151 0.74688 0.61775 0.70782 0.75404 0.37727 0.75060 1.13254 0.85913 0.97689 0.86391 1.19250 1.08470 1.09372 0.39693 0.24910 0.36993 1.15930 0.83092 0.83653 0.67367 1.01985 0.97117 1.07020 0.20791 -0.06097 0.31377 1.17437 0.81403 0.71401 0.78799 0.88564 0.79310 0.92878 0.11051 0.11396 0.24338 1.17429 0.81413 0.73066 0.74335 0.78893 0.99968 0.86017 0.04710 0.30343 0.13812 1.17456 0.81404 0.79514 0.20709 0.84063 0.84493 0.79180 0.06821 0.01799 0.10724 1.17440 0.81404 0.75608 0.37352 0.85468 0.92189 0.80725 -0.06594 -0.26145 0.11633 1.17461 0.81414 0.78013 0.66627 0.82387 0.90073 0.78758 0.22975 0.10814 0.26096 1.17424 0.81437 0.72707 0.67944 0.85928 0.92535 0.92473 0.13150 0.19385 0.19829 1.17440 0.81403 0.75403 0.56406 0.88645 0.92903 0.79458 0.11197 0.14741 0.19760 1.17441 0.81404 0.75494 0.55755 0.87610 0.93724 0.79404 0.09065 0.18675 0.20131 1.17442 0.81414 0.75550 0.52479 0.87481 0.93446 0.79510 0.05205 0.11552 0.19371 1.17442 0.81415 0.75615 0.52251 0.88129 0.92788 0.79487 0.10212 0.06620 0.18836 1.17443 0.81417 0.75670 0.53261 0.89085 0.91037 0.79784 0.16642 -0.02757 0.21702 0.50515 0.18335 0.50775 0.23662 0.50620 0.23518 0.50479 0.24267 0.50731 0.25451 0.50889 0.25371 0.51270 0.22174 0.51309 0.23162 0.51585 0.25611 0.51571 0.25584 0.51577 0.25394 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 S S O N C C C C C C C C C C C H H H H H H H H H H H 0.314685 0.113784 -0.219358 -0.022357 -0.565783 -0.599849 0.338372 0.509190 -0.546176 -0.628137 -0.373560 -0.387023 -0.234496 -0.227950 -0.232836 0.311493 0.255627 0.258614 0.252538 0.238186 0.237407 0.265560 0.255293 0.228044 0.228448 0.230286 0.00000 -1.78446675e-01 -7.55470595e-01 -2.13762141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4536 -1.9202 -0.5433 2.0465 -89.6687 -111.9432 -101.2411 6.5797 -0.9052 3.5636 11.2823 -10.9923 -0.2901 6.5797 -0.9052 3.5636 82.9154 -107.5150 14.6131 63.6691 -52.6011 -27.6505 24.9432 -34.4918 -2.8653 -3.9242 -3644.5646 -1638.4675 -415.7028 220.9115 -123.5837 148.6476 -9.4896 -36.3922 -16.3315 -894.1139 -711.8313 -336.7084 18.3452 -17.3599 50.1017 0 -1351.0043999 4.174E-9 8.941E-5 8.3881349,-8.1724719,-0.215663,4.8918305,-0.6729614,2.6494454 C01 [X(C11H11N1O1S2)] -0.1784467 -0.7554706 -0.2137621 @ -0.000025175 -0.000011922 -0.000089368 0.000140226 0.000271143 0.000058867 -0.000079132 0.000178717 -0.000012306 0.000271829 0.000107467 0.000192943 -0.000143526 0.000097114 -0.000068683 -0.000106807 -0.000001701 -0.000097075 0.000060580 -0.000439218 -0.000008208 -0.000019930 -0.000073349 0.000059211 -0.000247447 -0.000108179 0.000032928 0.000037014 0.000000081 0.000019765 0.000016952 0.000007258 0.000020524 0.000032773 0.000037931 -0.000041606 0.000017006 -0.000008986 -0.000020725 0.000012805 0.000004995 -0.000003682 0.000013398 -0.000026564 -0.000015179 0.000025020 -0.000002811 0.000021855 -0.000016368 0.000018179 -0.000052607 0.000016343 -0.000018594 0.000014642 -0.000003877 -0.000010565 -0.000004965 -0.000015716 0.000029338 0.000037714 -0.000022706 0.000002962 -0.000022152 -0.000006994 -0.000002342 -0.000001125 0.000004676 -0.000015806 0.000026478 0.000003975 -0.000030095 -0.000012533 0.000016517 0.000009076 -0.000009724 0.000018562 -0.000014129 -0.000024989 226.2537999999999 AuxInfo=1/0/N:10,15,13,14,11,12,6,5,8,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4;s3s4s5;s6;s1s2s4;s5;s8;s8;s11;s12;s13s14;s5;s6;s6;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000210686 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.2537999999999 0 1 AuxInfo=1/0/N:10,15,13,14,11,12,6,5,8,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4;s3s4s5;s6;s1s2s4;s5;s8;s8;s11;s12;s13s14;s5;s6;s6;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4334.inp" -scrdir="/scratch/" chk=000210686-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210686 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 32 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000428 0.000097 0.015657 0.006051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.513148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.2996295810 188 428 188 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 226.2537999999999 AuxInfo=1/0/N:10,15,13,14,11,12,6,5,8,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4;s3s4s5;s6;s1s2s4;s5;s8;s8;s11;s12;s13s14;s5;s6;s6;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080660 0.000000 3.978732 5.109961 0.000000 2.660277 2.763735 2.354281 0.000000 1.904104 4.348850 2.459290 2.458659 0.000000 4.113114 3.217969 2.849356 1.497729 3.861681 0.000000 2.750758 4.029365 1.257074 1.414317 1.531788 2.511185 0.000000 4.910414 3.906671 3.482301 2.521295 4.627969 1.524842 3.325620 0.000000 1.826234 1.683214 3.592778 1.401967 2.689533 2.541181 2.420154 3.416845 0.000000 2.875520 5.425916 3.043197 3.595878 1.539640 4.883232 2.547161 5.860163 3.846100 0.000000 5.649412 5.210366 3.331222 3.339296 4.935540 2.552702 3.608665 1.419095 4.445708 6.098073 0.000000 5.426361 3.780658 4.813253 3.420221 5.561660 2.555530 4.454826 1.418037 3.847027 6.906602 2.448185 0.000000 6.696718 6.157774 4.582650 4.600651 6.052466 3.852473 4.861848 2.455989 5.552089 7.290675 1.412403 2.825733 0.000000 6.510369 5.007675 5.750661 4.660303 6.573340 3.854916 5.519336 2.455938 5.086273 7.979466 2.826163 1.412942 2.446849 0.000000 7.079553 6.076192 5.658639 5.146279 6.789278 4.364095 5.691445 2.839306 5.823698 8.151241 2.450230 2.450017 1.414637 1.414158 0.000000 2.464585 4.979228 2.819824 3.126104 1.104047 4.442344 2.148445 4.889576 3.368978 2.189008 4.981427 5.769731 5.911221 6.589398 6.654042 0.000000 4.686513 4.162223 2.470767 2.085103 4.058852 1.103693 2.577544 2.175429 3.328120 4.809460 2.708564 3.407661 4.092062 4.585084 4.860341 4.689018 0.000000 4.376389 2.723282 3.824929 2.092613 4.519469 1.102687 3.338969 2.181541 2.617992 5.469638 3.434902 2.692955 4.609352 4.087379 4.871930 5.214068 1.806173 0.000000 3.845328 6.227890 2.770237 4.036883 2.167827 5.134308 2.758417 6.024056 4.594819 1.104510 6.025237 7.205799 7.192525 8.206863 8.203749 2.540590 4.861078 5.852899 0.000000 3.049092 5.209781 3.367659 3.607730 2.193000 4.795693 2.837797 5.991650 3.783644 1.102875 6.395359 7.024415 7.686521 8.217623 8.511730 3.108271 4.657427 5.204869 1.793320 0.000000 3.114026 5.984070 4.061606 4.477728 2.189278 5.852596 3.504619 6.771203 4.481972 1.102796 7.016170 7.730132 8.138748 8.761945 8.947587 2.513569 5.866323 6.398460 1.793363 1.790132 0.000000 5.664435 5.672949 2.616508 3.362521 4.614775 2.746789 3.243006 2.176640 4.651437 5.581370 1.095989 3.438873 2.182138 3.922136 3.445475 4.674920 2.509238 3.761662 5.339393 5.899185 6.540126 0.000000 5.262656 3.064775 5.314997 3.504098 5.739409 2.753173 4.755360 2.176338 3.582184 7.056175 3.439372 1.095790 3.921506 2.181298 3.444333 6.071697 3.727189 2.470429 7.496684 7.054808 7.837702 4.340600 0.000000 7.425350 7.168182 4.944705 5.397490 6.569096 4.727354 5.422690 3.446962 6.429980 7.718309 2.175986 3.921401 1.095679 3.440499 2.179980 6.316930 4.796795 5.563456 7.480459 8.194760 8.547928 2.511670 5.017175 0.000000 7.123382 5.343745 6.773815 5.486749 7.403990 4.730471 6.443624 3.446613 5.703211 8.845287 3.921827 2.176382 3.440771 1.095671 2.179859 7.412548 5.532435 4.783698 9.148273 9.063240 9.578895 5.017796 2.510189 4.347416 0.000000 8.029994 7.042363 6.634411 6.210362 7.742140 5.459916 6.704062 3.935138 6.842310 9.118965 3.443295 3.443093 2.181365 2.180703 1.095832 7.514141 5.935034 5.947287 9.142952 9.532950 9.878720 4.351748 4.350329 2.512766 2.512416 0.000000 C11H11NOS2 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 0 226.2537999999999 AuxInfo=1/0/N:10,15,13,14,11,12,6,5,8,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,13.1,14.1/rA:26SS1O1NCCC3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s4;s3s4s5;s6;s1s2s4;s5;s8;s8;s11;s12;s13s14;s5;s6;s6;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7653814 0.3323472 0.2581175 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= 7260 NPrTT= 35857 LenC2= 6539 LenP2D= 21157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.06D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1350.73379784855 -1350.22135824252 0.512439606027 -1350.74773938175 -0.526381139229 -1350.96804255575 -0.220303173994 -1350.96596502919 0.002077526558 -1351.00212059921 -0.036155570025 -1351.00388140550 -0.001760806287 -1351.00430761332 -0.000426207817 -1351.00435643948 -0.000048826168 -1351.00436194942 -0.000005509936 -1351.00435076582 0.000011183598 -1351.00435082296 -0.000000057141 -1351.00435085319 -0.000000030228 -1351.00435129159 -0.000000438399 -1351.00435132277 -0.000000031179 -1351.00435132559 -0.000000002820 -1351.00435132569 -0.000000000096 -1351.00435132573 -0.000000000048 -1351.00435132576 -0.000000000028 -1351.00435133 19 1.346136831121e+03 -5.503732920178e+03 1.646292108151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207682. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 5.95D+02 1.26D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 2.15D+02 2.15D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 1.42D+00 1.33D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 2.05D-03 4.99D-03. 62 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.51D-07 3.87D-05. 10 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 3.70D-11 4.17D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 5.54D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.203 11.880 191.527 -2.953 3.519 98.678 296.739 38.933 493.261 2.383 12.027 185.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1283.900S 2017-11-20T20:15:00.000+01:00 -88.12565 -88.06775 -18.78251 -14.08812 -10.04272 -10.02331 -9.97489 -9.95638 -9.92384 -9.91881 -9.91179 -9.91068 -9.91060 -9.90946 -9.90875 -7.72686 -7.66970 -5.74958 -5.74513 -5.73667 -5.69293 -5.68687 -5.68007 -0.99726 -0.91904 -0.79059 -0.77443 -0.73821 -0.70922 -0.67858 -0.67253 -0.64288 -0.61100 -0.57696 -0.54965 -0.54403 -0.50482 -0.47243 -0.45399 -0.44583 -0.43023 -0.41970 -0.40823 -0.40013 -0.39058 -0.37932 -0.37514 -0.36101 -0.35546 -0.35305 -0.34372 -0.33882 -0.32846 -0.32225 -0.31076 -0.30230 -0.25193 -0.24499 -0.23105 -0.22937 -0.22318 -0.20456 -0.10669 -0.05391 -0.04456 -0.04236 -0.03578 0.00205 0.06546 0.07369 0.08720 0.09363 0.09734 0.10904 0.12301 0.12669 0.13217 0.13779 0.14316 0.14811 0.15790 0.15859 0.16121 0.17167 0.17743 0.19116 0.21299 0.22050 0.23197 0.23869 0.25581 0.26410 0.26780 0.27385 0.28551 0.29194 0.30089 0.31287 0.31812 0.32337 0.33237 0.33639 0.34820 0.35460 0.36497 0.37289 0.37495 0.37794 0.38591 0.40005 0.40464 0.40985 0.42182 0.43450 0.44636 0.45188 0.46663 0.47316 0.48690 0.50398 0.51308 0.54076 0.55298 0.57090 0.57805 0.59057 0.61029 0.61233 0.62870 0.63490 0.66626 0.66866 0.67708 0.68186 0.70708 0.74010 0.75353 0.78416 0.78841 0.82683 0.83132 0.86971 0.89070 0.91626 0.91940 0.94625 0.95747 0.99091 1.01022 1.01173 1.02926 1.05504 1.08138 1.09468 1.11572 1.12579 1.16691 1.18797 1.23450 1.25905 1.28937 1.32940 1.42161 1.49403 1.68400 5.09395 5.09802 5.12161 5.16422 5.18089 5.20815 7.31860 7.46899 22.29864 22.36658 22.40170 22.52518 22.54569 22.55651 22.59984 22.60642 22.64945 22.67302 22.77290 31.44810 41.52998 191.54837 191.72846 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 S S O N C C C C C C C C C C C H H H H H H H H H H H 0.314572 0.113858 -0.219410 -0.022533 -0.565724 -0.599746 0.338535 0.509364 -0.546116 -0.628204 -0.373720 -0.387029 -0.234513 -0.227933 -0.232851 0.311496 0.255605 0.258560 0.252548 0.238198 0.237414 0.265548 0.255292 0.228051 0.228444 0.230293 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 S S O N C C C C C C C C C C C 0.314572 0.113858 -0.219410 -0.022533 -0.254229 -0.085581 0.338535 0.509364 -0.546116 0.099957 -0.108172 -0.131737 -0.006462 0.000511 -0.002558 0.00000 -1.30648767e-01 -7.74780438e-01 -1.76007489e-01 1.80203044e+02 1.18801010e+01 1.91527244e+02 -2.95336605e+00 3.51875767e+00 9.86784100e+01 -13.0257 -8.5025 -3.9212 0.0018 0.0019 0.0020 15.9415 44.9321 53.9841 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 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 15.4154 44.9134 53.9628 68.7120 95.1418 189.5518 205.5879 218.5086 230.8733 282.8835 291.6457 341.6739 377.6503 401.5797 403.9140 436.1928 485.7014 504.7797 526.9770 567.6980 617.0460 617.5817 676.1501 703.9212 715.5263 758.1098 809.7635 821.2986 860.3591 904.8545 940.3636 958.6080 985.0369 990.2974 1000.9846 1010.0269 1024.2316 1027.4307 1074.3036 1085.1935 1101.4684 1173.7752 1189.9904 1190.7152 1207.6401 1211.3410 1264.0697 1276.6420 1317.6504 1347.8674 1371.1111 1386.1303 1392.0011 1443.7850 1449.9881 1467.7952 1474.5492 1483.9504 1594.0515 1613.4192 1624.8615 2999.0804 3031.0367 3045.6344 3095.6237 3100.9708 3111.2190 3125.0706 3132.4439 3143.0354 3152.2462 3165.7872 4.4110 5.9001 4.5968 6.6157 8.2104 5.7859 5.5477 4.1762 1.0616 6.6281 5.2235 5.4302 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