Gaussian 09 GINC-KIMIK2027 CBGUSER 000229419 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.19949999999994 0 1 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,13.2/rA:28SON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13009.inp" -scrdir="/scratch/" chk=000229419.chk nprocshared=4 mem=7GB #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 000229419 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 4 9 5 9 9 10 5 6 16 7 17 8 18 19 8 20 21 22 23 11 12 13 24 14 25 15 26 15 27 28 1.8235 1.776 1.4577 1.3765 1.2753 1.4235 1.5428 1.5294 1.1102 1.5361 1.1091 1.5406 1.1053 1.1069 1.5372 1.1033 1.1076 1.1063 1.1021 1.4112 1.4073 1.3937 1.0901 1.3967 1.0911 1.4007 1.0892 1.3976 1.089 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 5 9 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 2 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 10 5 6 16 6 16 16 4 7 17 7 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 2 3 3 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 94.374 116.033 128.038 106.0247 110.5458 108.463 106.9596 112.4938 112.1867 111.0832 108.1253 102.1691 107.8203 113.765 113.6998 106.5863 112.7735 110.0722 111.2671 110.5584 105.6413 106.9954 110.7462 110.147 111.4121 111.482 106.1092 106.7097 110.3432 111.4584 110.3869 111.6405 106.3536 111.2734 121.6982 127.006 115.3044 124.4126 120.281 119.3942 119.6039 121.0019 119.4502 120.1965 120.3532 120.4709 119.7069 119.8221 120.4395 119.6039 119.9566 119.9641 119.9311 120.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 9 9 9 4 4 9 9 9 5 5 10 10 9 9 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 12 12 3 3 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 9 9 5 5 5 9 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 5 6 16 2 3 4 7 17 1 3 1 2 11 12 2 7 17 2 7 17 2 7 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 28 -3.6246 -119.2034 117.4092 -3.0254 178.5807 -12.515 105.6045 -134.1808 9.5783 -172.133 179.4454 1.3197 174.9796 -5.5462 9.1878 -109.1162 123.8086 127.179 8.875 -118.2002 -109.2078 132.4882 5.413 95.4779 -26.9003 -144.5924 -19.5149 -141.8931 100.4148 -143.3173 94.3045 -23.3876 -114.9526 123.4473 6.3813 5.2332 -116.367 126.567 132.3463 10.7462 -106.3199 22.8325 -97.1156 144.9541 146.1543 26.2062 -91.7241 -96.7826 143.2694 25.339 -17.2607 102.6592 -139.2674 103.9189 -136.1612 -18.0879 -137.7468 -17.8269 100.2465 179.5808 -0.3459 0.0832 -179.8435 -179.4771 0.4101 -0.0276 179.8596 -0.0636 179.9886 179.8621 -0.0857 -0.0482 179.928 -179.9352 0.041 -0.0114 -179.9522 179.9364 -0.0045 0.068 -179.9912 -179.9081 0.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 36399 LenC2= 6563 LenP2D= 21616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.05D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00369 0.00665 0.01013 0.01776 0.01927 0.01989 0.02063 0.02083 0.02096 0.02107 0.02121 0.02127 0.02134 0.02372 0.02907 0.03455 0.03962 0.04312 0.04693 0.04957 0.05120 0.05327 0.05675 0.05879 0.06422 0.06739 0.06836 0.06969 0.07178 0.08826 0.09428 0.09759 0.11388 0.15949 0.15999 0.16001 0.16004 0.16014 0.17583 0.19718 0.21880 0.22004 0.22411 0.23202 0.23550 0.24453 0.25038 0.25229 0.26145 0.27465 0.28193 0.28792 0.30591 0.32644 0.32746 0.32867 0.32973 0.33079 0.33274 0.33444 0.33752 0.34063 0.34767 0.34799 0.34916 0.34985 0.35142 0.36773 0.41052 0.41547 0.44169 0.44870 0.45573 0.45941 0.47583 0.51587 0.79303 RFO step: Lambda=-1.88638349D-08. 1 2 0.00089849 0.00000065 0.00000119 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.57622 3.49028 2.82357 2.67654 2.41850 2.67756 2.96045 2.94520 2.08096 2.90736 2.08520 2.93560 2.08283 2.09185 2.92670 2.09319 2.08337 2.08829 2.08451 2.68830 2.69724 2.66309 2.06815 2.66712 2.06513 2.67486 2.07078 2.67373 2.07187 2.07058 1.60682 2.02548 2.26511 1.85683 2.00315 1.84823 1.85718 1.93160 1.96470 1.91511 1.87911 1.85570 1.83212 1.97369 2.00597 1.83578 1.95187 1.90757 1.96791 1.92102 1.87944 1.80641 1.90109 1.94518 1.92971 1.99236 1.88721 1.80405 1.92786 1.96423 1.91452 1.97059 1.88225 1.94359 2.12030 2.21927 2.01966 2.18681 2.07671 2.10666 2.05640 2.12013 2.09210 2.08712 2.10397 2.09735 2.08970 2.09613 2.10852 2.08378 2.09089 2.08503 2.09924 2.09891 0.27940 -1.76940 2.33537 -0.10954 3.02503 0.33412 2.31890 -1.80598 -0.11294 3.03617 3.11566 -0.03414 -3.10317 0.03966 -0.38301 -2.39787 1.68549 1.76049 -0.25437 -2.45419 -2.38296 1.88536 -0.31446 1.85988 -0.28187 -2.36131 -0.18872 -2.33047 1.87327 -2.30746 1.83398 -0.24546 -1.43887 2.79081 0.71006 0.60080 -1.45271 2.74973 2.78043 0.72692 -1.35383 0.55740 -1.48951 2.68888 2.68879 0.64189 -1.46291 -1.49551 2.74077 0.63597 -0.72033 1.33592 -2.84756 1.31309 -2.91385 -0.81414 -2.83780 -0.78154 1.31817 3.14006 -0.00029 -0.00269 3.14014 -3.14113 -0.00052 0.00174 -3.14084 0.00172 -3.14042 -3.14116 -0.00012 0.00017 3.14157 -3.14043 0.00097 0.00022 3.14094 -3.14082 -0.00010 -0.00116 3.14131 3.14062 -0.00009 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00009 0.00005 0.00001 -0.00004 0.00008 -0.00004 0.00001 0.00002 0.00000 -0.00007 0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00014 0.00005 0.00002 0.00000 -0.00006 -0.00013 -0.00010 -0.00001 -0.00002 0.00005 0.00005 0.00003 -0.00001 0.00004 -0.00002 0.00001 0.00006 -0.00008 -0.00006 -0.00002 0.00003 0.00006 0.00006 -0.00006 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 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0.00023 -0.00020 -0.00019 -0.00034 -0.00043 0.00013 0.00004 0.00012 0.00009 0.00012 0.00008 0.00002 0.00002 0.00011 0.00010 0.00003 -0.00006 0.00006 -0.00002 -0.00010 -0.00002 -0.00009 -0.00001 -0.00003 -0.00004 -0.00018 0.00011 -0.00002 -0.00003 0.00020 -0.00003 -0.00002 0.00010 0.00000 -0.00011 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00006 0.00003 0.00002 -0.00008 0.00003 0.00001 -0.00003 0.00004 0.00011 -0.00004 0.00005 -0.00004 -0.00011 0.00003 -0.00007 0.00002 -0.00001 0.00004 -0.00004 0.00004 0.00002 0.00000 -0.00005 0.00003 0.00006 -0.00005 -0.00003 -0.00003 0.00002 0.00001 0.00009 -0.00007 -0.00004 0.00002 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00084 -0.00082 -0.00084 0.00073 0.00074 -0.00023 -0.00024 -0.00019 -0.00043 -0.00044 0.00006 0.00008 0.00087 0.00131 0.00074 0.00076 0.00082 0.00067 0.00068 0.00074 0.00071 0.00072 0.00078 -0.00078 -0.00080 -0.00086 -0.00077 -0.00079 -0.00085 -0.00076 -0.00079 -0.00085 -0.00043 -0.00048 -0.00038 -0.00034 -0.00039 -0.00029 -0.00049 -0.00054 -0.00044 0.00059 0.00060 0.00069 0.00059 0.00061 0.00070 0.00065 0.00067 0.00076 -0.00018 -0.00023 -0.00024 -0.00016 -0.00020 -0.00022 -0.00016 -0.00020 -0.00022 0.00023 0.00023 -0.00018 -0.00019 -0.00035 -0.00042 0.00011 0.00004 0.00013 0.00007 0.00013 0.00007 0.00002 0.00000 0.00009 0.00007 0.00000 -0.00006 0.00006 0.00000 -0.00008 -0.00001 -0.00006 0.00001 3.57619 3.49024 2.82339 2.67665 2.41847 2.67753 2.96065 2.94518 2.08094 2.90745 2.08520 2.93549 2.08284 2.09185 2.92668 2.09319 2.08338 2.08831 2.08451 2.68832 2.69725 2.66308 2.06815 2.66711 2.06513 2.67486 2.07078 2.67373 2.07187 2.07057 1.60696 2.02554 2.26514 1.85685 2.00307 1.84826 1.85719 1.93157 1.96474 1.91522 1.87908 1.85575 1.83209 1.97358 2.00600 1.83571 1.95189 1.90756 1.96795 1.92098 1.87948 1.80643 1.90109 1.94513 1.92974 1.99242 1.88716 1.80402 1.92783 1.96425 1.91454 1.97068 1.88218 1.94355 2.12032 2.21929 2.01969 2.18682 2.07668 2.10668 2.05638 2.12012 2.09211 2.08712 2.10395 2.09735 2.08969 2.09615 2.10853 2.08376 2.09089 2.08502 2.09925 2.09892 0.27857 -1.77022 2.33452 -0.10881 3.02577 0.33390 2.31867 -1.80617 -0.11336 3.03573 3.11572 -0.03406 -3.10231 0.04097 -0.38227 -2.39712 1.68631 1.76115 -0.25369 -2.45345 -2.38225 1.88608 -0.31367 1.85910 -0.28268 -2.36217 -0.18949 -2.33126 1.87242 -2.30822 1.83319 -0.24631 -1.43930 2.79033 0.70968 0.60046 -1.45310 2.74944 2.77994 0.72638 -1.35427 0.55798 -1.48891 2.68957 2.68939 0.64249 -1.46221 -1.49486 2.74144 0.63673 -0.72052 1.33569 -2.84780 1.31293 -2.91405 -0.81435 -2.83796 -0.78174 1.31795 3.14029 -0.00007 -0.00288 3.13995 -3.14148 -0.00094 0.00185 -3.14080 0.00185 -3.14036 -3.14102 -0.00005 0.00019 3.14157 -3.14034 0.00104 0.00022 3.14087 -3.14075 -0.00010 -0.00124 3.14130 3.14056 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.003915 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.206371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 4 9 5 9 9 10 5 6 16 7 17 8 18 19 8 20 21 22 23 11 12 13 24 14 25 15 26 15 27 28 1.8925 1.847 1.4942 1.4164 1.2798 1.4169 1.5666 1.5585 1.1012 1.5385 1.1034 1.5535 1.1022 1.107 1.5487 1.1077 1.1025 1.1051 1.1031 1.4226 1.4273 1.4092 1.0944 1.4114 1.0928 1.4155 1.0958 1.4149 1.0964 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 5 9 1 1 1 5 5 6 2 2 2 4 4 7 4 4 4 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 1 1 2 3 3 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 9 10 5 6 16 6 16 16 4 7 17 7 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 2 3 3 11 12 12 13 24 24 14 25 25 15 26 26 15 27 27 14 28 28 92.0643 116.0512 129.781 106.3885 114.7721 105.8958 106.4087 110.6723 112.5691 109.7278 107.6653 106.3238 104.973 113.0839 114.9337 105.1823 111.8341 109.2958 112.7527 110.0664 107.6838 103.4997 108.9242 111.4508 110.564 114.1538 108.1292 103.3644 110.4584 112.5421 109.6942 112.9065 107.8451 111.3595 121.4842 127.155 115.718 125.295 118.987 120.7026 117.8229 121.4745 119.8683 119.5832 120.5485 120.1693 119.7311 120.0996 120.8092 119.3917 119.7991 119.4635 120.2777 120.2588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 9 9 9 4 4 9 9 9 5 5 10 10 9 9 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 12 12 3 3 11 11 10 10 24 24 10 10 25 25 11 11 26 26 12 12 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 9 9 5 5 5 9 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 5 6 16 2 3 4 7 17 1 3 1 2 11 12 2 7 17 2 7 17 2 7 17 8 18 19 8 18 19 8 18 19 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 13 24 13 24 14 25 14 25 15 26 15 26 15 27 15 27 14 28 14 28 13 28 13 16.0086 -101.3791 133.8066 -6.276 173.3214 19.1438 132.8633 -103.475 -6.4708 173.96 178.5142 -1.9563 -177.7988 2.2725 -21.9451 -137.388 96.5717 100.8684 -14.5746 -140.6149 -136.5338 108.0232 -18.017 106.5632 -16.1501 -135.2931 -10.8131 -133.5264 107.3306 -132.2075 105.0792 -14.0638 -82.4412 159.9014 40.6834 34.4232 -83.2342 157.5479 159.3067 41.6493 -77.5686 31.9364 -85.3428 154.0614 154.0566 36.7773 -83.8184 -85.6864 157.0344 36.4387 -41.2721 76.5426 -163.1529 75.2343 -166.951 -46.6465 -162.5937 -44.779 75.5255 179.9121 -0.0167 -0.1543 179.9168 -179.9735 -0.03 0.0999 -179.9567 0.0986 -179.933 -179.9751 -0.0067 0.0096 179.9986 -179.9333 0.0557 0.0128 179.9623 -179.9555 -0.006 -0.0667 179.9837 179.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,13.2/rA:28SON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.612100 0.000000 2.676028 2.373701 0.000000 1.823496 2.474518 3.887314 0.000000 2.694194 1.457710 3.625699 1.542822 0.000000 2.760787 3.565365 4.898496 1.529449 2.469034 0.000000 3.636056 2.424414 4.408824 2.488073 1.536114 2.469453 0.000000 3.519189 3.427412 4.920969 2.461250 2.470449 1.540563 1.537222 0.000000 1.776047 1.376496 1.275330 2.640734 2.404360 3.727005 3.329060 3.848801 0.000000 4.055875 2.981173 1.423505 5.036489 4.414517 6.042074 5.046198 5.813714 2.426958 0.000000 5.029312 4.365101 2.394778 6.257748 5.775032 7.203314 6.352189 6.990100 3.619357 1.411159 0.000000 4.783393 2.901249 2.504193 5.311287 4.310117 6.329555 4.832714 5.907989 3.010539 1.407255 2.444267 0.000000 6.354404 5.343089 3.683166 7.452835 6.786249 8.399322 7.270500 8.046996 4.828648 2.421654 1.393709 2.804809 0.000000 6.166104 4.245863 3.757113 6.687927 5.607004 7.672869 6.003884 7.138700 4.397590 2.421547 2.805532 1.396699 2.422971 0.000000 6.840476 5.299709 4.217243 7.641785 6.720327 8.609014 7.125812 8.116342 5.145624 2.796729 2.425782 2.425256 1.400734 1.397578 0.000000 2.416572 3.166965 4.566433 1.110167 2.218860 2.203193 3.340540 3.372784 3.361588 5.712840 6.928671 5.955677 8.120441 7.318022 8.293918 0.000000 3.506834 2.009164 4.287258 2.233757 1.109138 3.241576 2.226987 3.333916 3.137582 4.914382 6.311281 4.585892 7.219673 5.789089 7.002594 2.416466 0.000000 2.756118 4.225434 5.071634 2.206693 3.373160 1.105255 3.380582 2.197755 4.042753 6.322585 7.339886 6.821439 8.606303 8.175588 8.978934 2.810750 4.228541 0.000000 3.659178 4.361680 5.893972 2.174086 3.062719 1.106947 3.037314 2.190058 4.676800 7.020571 8.225162 7.214651 9.405692 8.546985 9.552544 2.366025 3.538096 1.762567 0.000000 4.608843 3.197792 5.372182 3.213038 2.185776 3.104799 1.103302 2.195146 4.290823 5.888623 7.230263 5.467986 8.049864 6.530792 7.750203 3.832401 2.380535 4.115197 3.326517 0.000000 3.993042 2.399864 4.102464 3.281683 2.181397 3.344051 1.107614 2.199297 3.263659 4.495693 5.741261 4.190124 6.543518 5.251270 6.339133 4.224007 2.879579 4.084901 4.054184 1.766986 0.000000 3.523271 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2.452987 3.084751 3.097986 2.497251 0.000000 4.808321 4.091773 5.863961 3.426705 3.412159 2.223475 2.223800 1.103078 4.838929 6.572315 7.844088 6.401430 8.797687 7.544216 8.671540 4.130871 4.309144 2.760538 2.442547 2.502925 2.726623 1.784678 0.000000 4.952122 4.900964 2.566875 6.442807 6.251464 7.215184 7.232380 7.214890 3.839623 2.162141 1.094418 3.435634 2.189580 3.913787 3.449671 7.179810 6.653910 7.017562 8.276045 8.244162 7.201225 6.451913 8.196304 0.000000 4.652512 2.287026 2.793106 4.785926 3.619722 5.458404 4.077809 4.725551 2.848897 2.184395 3.445638 1.092817 3.926873 2.180394 3.448758 5.615349 3.909274 5.878221 6.398462 5.018821 3.547407 4.183246 5.586866 4.334215 0.000000 7.246740 6.480994 4.576247 8.491585 7.954840 9.213012 8.740493 8.886711 5.803279 3.450617 2.172203 3.929861 1.095809 3.439889 2.181773 9.281186 8.269541 9.119476 10.294438 9.769785 8.416312 8.038477 9.785836 2.524172 5.022672 0.000000 7.025236 4.791626 4.688980 7.290496 6.081026 7.888472 6.353062 6.991617 5.179341 3.447650 3.916058 2.170929 3.438497 1.096389 2.178477 8.108115 6.250496 8.252013 8.830921 7.229802 5.588589 6.337688 7.706726 5.010143 2.504945 4.347148 0.000000 8.060639 6.438922 5.355670 8.827633 7.886660 9.484491 8.388432 8.794967 6.304200 3.942653 3.441981 3.448933 2.183593 2.182848 1.095701 9.655823 8.108244 9.623151 10.521491 9.355488 7.774867 7.991466 9.582118 4.359934 4.352811 2.517474 2.511872 0.000000 1.2658766 0.2828108 0.2462854 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 36399 LenC2= 6558 LenP2D= 21523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.73D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -991.925293223655 -991.918826715254 0.006466508401 -992.149446057871 -0.230619342617 -992.149588018900 -0.000141961029 -992.215573935762 -0.065985916862 -992.219110860966 -0.003536925205 -992.219366798760 -0.000255937794 -992.219398908436 -0.000032109676 -992.219402786204 -0.000003877768 -992.219671375707 -0.000268589503 -992.219671664517 -0.000000288810 -992.219671712683 -0.000000048166 -992.219672006640 -0.000000293957 -992.219672037481 -0.000000030841 -992.219672038531 -0.000000001050 -992.219672038661 -0.000000000131 -992.219672038699 -0.000000000038 -992.219672038690 0.000000000009 -992.219672039 18 9.889239743938e+02 -4.447013714963e+03 1.406988080366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.48980854e+00 -5.11217920e-01 1.01968055e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003667884 0.017606287 -0.035329913 0.013378501 -0.002306188 0.016198957 0.013284216 -0.000804982 -0.005913642 -0.016460476 0.010295100 0.008683421 0.001852220 -0.002553910 0.021856796 -0.017572495 -0.003614331 -0.000952129 -0.001645729 -0.009602000 0.007581175 -0.001822404 -0.010675246 -0.007889025 0.015414250 0.000596751 -0.005285277 -0.018051403 0.007428114 -0.012475816 -0.000966896 0.001425357 -0.003781239 -0.005816873 -0.001553340 0.010123421 0.008925768 -0.000231588 -0.006740613 0.000684310 -0.002441052 0.008508080 0.010601023 -0.003149340 0.002843693 0.003320895 -0.004766865 -0.001245393 -0.006499843 -0.002052947 -0.003864154 0.001341158 0.001973065 0.001226445 0.000519373 0.000435431 0.002349457 -0.001584507 0.001182874 0.001051451 -0.001038742 0.003626023 0.001514013 0.000222425 0.001438462 0.000289555 -0.001123169 -0.000631479 -0.000437388 -0.002792286 0.001166064 -0.001583409 -0.000168909 0.000223851 -0.000344673 0.003674410 0.000024214 -0.002860045 0.000760579 -0.001436974 0.004673300 0.005232489 -0.001601349 0.001802954 0.035329913 0.007976686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.233097342991 -992.233133597993 -0.000036255002 -992.233133497783 0.000000100209 -992.233133739783 -0.000000242000 -992.233133779158 -0.000000039375 -992.233133786858 -0.000000007700 -992.233133787097 -0.000000000239 -992.233133787124 -0.000000000027 -992.233133787144 -0.000000000020 -992.233133787 9 9.881685065039e+02 -4.417591918367e+03 1.392776051901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.101330 -18.810492 -13.990500 -10.012803 -9.982798 -9.954367 -9.937586 -9.915240 -9.912327 -9.907590 -9.899880 -9.898983 -9.898591 -9.895109 -9.894344 -7.702601 -5.725464 -5.721271 -5.711852 -0.988245 -0.851608 -0.784409 -0.763007 -0.722028 -0.675815 -0.666138 -0.661944 -0.632501 -0.564849 -0.548232 -0.536227 -0.528195 -0.499686 -0.475779 -0.472009 -0.431100 -0.426436 -0.412662 -0.396628 -0.388850 -0.378876 -0.375548 -0.364602 -0.352110 -0.341999 -0.331053 -0.321323 -0.313891 -0.312117 -0.309531 -0.302666 -0.295088 -0.282093 -0.259792 -0.225845 -0.218195 -0.211906 -0.186928 -0.055670 -0.028572 -0.027111 0.017799 0.018610 0.052366 0.083819 0.087520 0.092046 0.107132 0.109561 0.115498 0.118035 0.124349 0.138363 0.140676 0.147747 0.162978 0.166096 0.175399 0.178733 0.182698 0.199240 0.201948 0.208969 0.224316 0.230199 0.239470 0.257790 0.267752 0.273465 0.277456 0.279981 0.284849 0.295495 0.298932 0.310810 0.321577 0.337212 0.339602 0.341901 0.344814 0.355411 0.366667 0.372339 0.376804 0.382710 0.390105 0.396042 0.400594 0.408290 0.412436 0.422805 0.426670 0.433115 0.440456 0.447453 0.456471 0.458854 0.474866 0.479466 0.497330 0.528298 0.549501 0.560381 0.586994 0.594015 0.610311 0.616695 0.630917 0.642304 0.667890 0.676157 0.679809 0.698596 0.766685 0.813117 0.822305 0.873129 0.879725 0.892148 0.909223 0.921705 0.937965 0.963592 0.979030 0.993951 0.995776 1.013939 1.025998 1.052032 1.061072 1.079495 1.100537 1.118786 1.138928 1.150586 1.192373 1.201328 1.211344 1.294925 1.354198 1.359034 1.405348 1.437260 1.498376 1.773039 5.120688 5.134127 5.197495 7.434718 22.307834 22.420434 22.439205 22.556883 22.565137 22.568972 22.575819 22.634282 22.641617 22.648994 22.683211 22.777663 31.553856 41.523734 191.687471 121.095917 29.115852 22.044684 15.957677 15.959515 15.957924 15.957221 15.956946 15.957841 15.958175 15.955934 15.955987 15.956346 15.954576 15.954588 18.392351 17.453575 17.459185 17.472735 2.455443 2.026086 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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 27 H 1S 2S 28 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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|27 H 1S|2S|28 H 1S|2S 0.74110 1.22726 0.97880 1.00685 1.08989 0.85955 1.78877 1.80524 1.80037 0.21211 0.20979 0.21063 0.57872 0.78684 0.72387 0.28355 0.77598 0.64586 1.13241 0.85927 0.95004 0.90363 1.07181 1.23482 1.10137 0.28365 0.43323 0.28328 1.15949 0.83061 0.86462 0.68583 0.92519 0.97571 1.10382 -0.19755 0.30247 0.32105 1.17444 0.81406 0.71541 0.74871 0.86562 0.90555 0.81024 0.19196 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0.51252 0.25378 0.51460 0.25101 0.51344 0.23040 0.51248 0.21083 0.51628 0.25783 0.51623 0.26299 0.51610 0.25859 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.274819 -0.253516 0.028762 -0.565663 -0.003093 -0.380447 -0.426491 -0.433710 -0.216916 0.192023 -0.378090 -0.317117 -0.205302 -0.219191 -0.250508 0.297736 0.258521 0.250034 0.219333 0.204077 0.251797 0.233703 0.234397 0.256162 0.276692 0.225890 0.220784 0.225310 0.00000 -1.38912148e+00 -5.09342494e-01 9.92467063e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5308 -1.2946 2.5226 4.5284 -75.8619 -97.5346 -94.9434 -0.5794 -4.6312 -0.6040 13.5848 -8.0880 -5.4968 -0.5794 -4.6312 -0.6040 34.0661 5.7260 68.9722 7.2343 -5.4991 22.4984 19.5540 0.2077 28.9178 -14.3581 -4283.8987 -653.1385 -690.2678 18.9177 11.9508 96.4551 168.7545 62.3348 158.0577 -898.1338 -868.7451 -216.3066 17.9044 33.0661 32.4361 0 -992.2331338 5.146E-9 1.745E-5 10.0999383,-6.0132,-4.0867383,-0.430765,-3.443205,-0.4490906 C01[X(C12H13N1O1S1)] -1.3891215 -0.5093425 0.9924671 @ -0.000000373 -0.000026593 0.000015930 -0.000053977 -0.000017809 0.000020218 -0.000024270 -0.000009348 -0.000000980 -0.000045518 0.000033951 -0.000040896 0.000060844 0.000015711 0.000042731 0.000024163 -0.000008913 -0.000006071 -0.000007876 -0.000035692 0.000003301 -0.000029096 0.000013153 -0.000009594 0.000048339 0.000016954 -0.000039160 -0.000002203 0.000025779 0.000012258 0.000012965 -0.000005685 0.000005041 0.000002548 -0.000017490 -0.000003058 0.000000576 0.000000275 0.000001942 -0.000000278 -0.000002754 0.000000247 0.000000654 -0.000001434 0.000005330 0.000006500 -0.000002578 0.000000252 -0.000004267 0.000015194 -0.000014625 -0.000001855 -0.000000395 -0.000005512 0.000003365 -0.000003057 0.000007371 0.000002767 0.000003073 0.000000274 0.000000681 0.000003733 -0.000002365 0.000003609 0.000003647 0.000000491 0.000004214 0.000003519 -0.000008758 0.000000144 -0.000003297 0.000000816 0.000002096 0.000004722 0.000004840 -0.000000267 -0.000002251 0.000004125 -0.000002081 -0.000000704 0.000001177 -0.000001405 -0.000001711 0.000004674 206.19949999999994 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,13.2/rA:28SON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000229419 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.19949999999994 0 1 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,13.2/rA:28SON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13928.inp" -scrdir="/scratch/" chk=000229419-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000229419 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000055 0.073580 0.026866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.350125e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.4142386444 184 424 184 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,13.2/rA:28SON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.706102 0.000000 2.741947 2.415292 0.000000 1.892453 2.503407 3.942430 0.000000 2.776437 1.494170 3.696314 1.566602 0.000000 2.912406 3.363419 4.796499 1.558534 2.502541 0.000000 3.964513 2.448410 4.736947 2.463063 1.538509 2.433935 0.000000 3.778551 3.044596 4.817363 2.471918 2.424474 1.553453 1.548743 0.000000 1.846975 1.416365 1.279814 2.691561 2.469305 3.641815 3.602543 3.751069 0.000000 4.126075 3.042370 1.416901 5.101112 4.509867 5.883060 5.362044 5.592905 2.442564 0.000000 5.089015 4.438643 2.404316 6.329973 5.882652 7.094080 6.760855 6.883383 3.642740 1.422589 0.000000 4.908858 2.991535 2.526228 5.416802 4.443180 6.124612 5.034895 5.511519 3.066147 1.427316 2.455398 0.000000 6.443173 5.449160 3.713803 7.556643 6.931831 8.282104 7.685701 7.895311 4.880678 2.461086 1.409247 2.834058 0.000000 6.301088 4.354643 3.789711 6.812322 5.764729 7.471121 6.227232 6.736751 4.465964 2.456760 2.819669 1.411378 2.444504 0.000000 6.966341 5.421853 4.260290 7.770999 6.888741 8.453508 7.462726 7.838191 5.219077 2.846953 2.448368 2.457526 1.415476 1.414876 0.000000 2.436301 3.345636 4.735781 1.101198 2.210181 2.226894 3.123135 3.321550 3.513573 5.924339 7.120469 6.256953 8.364301 7.645275 8.600298 0.000000 3.341492 2.092109 4.183128 2.242177 1.103439 3.400397 2.239630 3.417987 3.042312 4.902712 6.255218 4.749534 7.246806 6.000161 7.144427 2.409413 0.000000 2.871841 3.890771 4.800585 2.218470 3.351997 1.102187 3.394534 2.225406 3.812248 5.957683 7.028371 6.392579 8.264142 7.731954 8.580092 2.887811 4.298982 0.000000 3.738929 4.270517 5.836517 2.189652 3.144428 1.106959 2.892347 2.195131 4.641722 6.936323 8.164846 7.129163 9.355335 8.469911 9.497183 2.360656 3.829230 1.783649 0.000000 4.637800 3.384468 5.715465 2.883774 2.167790 2.799384 1.107669 2.197881 4.526319 6.376468 7.784332 6.016180 8.708310 7.177889 8.449526 3.191494 2.472984 3.871471 2.828933 0.000000 4.677869 2.569186 4.847843 3.423375 2.196141 3.429621 1.102472 2.238611 3.890467 5.181281 6.582717 4.579152 7.336924 5.615939 6.928389 4.130382 2.721218 4.286643 3.947480 1.789507 0.000000 3.712190 2.835433 4.224245 2.931561 2.792104 2.198742 2.184795 1.105076 3.363824 4.887938 6.105757 4.844643 7.074941 6.023181 7.045743 3.953131 3.868013 2.452988 3.084750 3.097986 2.497250 0.000000 4.808320 4.091772 5.863961 3.426704 3.412158 2.223475 2.223800 1.103077 4.838929 6.572314 7.844087 6.401429 8.797686 7.544216 8.671540 4.130871 4.309144 2.760538 2.442547 2.502924 2.726622 1.784678 0.000000 4.952123 4.900964 2.566875 6.442808 6.251465 7.215184 7.232381 7.214890 3.839623 2.162141 1.094418 3.435635 2.189580 3.913788 3.449671 7.179811 6.653911 7.017562 8.276045 8.244162 7.201226 6.451913 8.196304 0.000000 4.652511 2.287026 2.793105 4.785926 3.619723 5.458403 4.077809 4.725551 2.848897 2.184395 3.445638 1.092817 3.926872 2.180394 3.448758 5.615349 3.909274 5.878221 6.398462 5.018821 3.547407 4.183246 5.586865 4.334215 0.000000 7.246740 6.480994 4.576247 8.491586 7.954840 9.213012 8.740493 8.886711 5.803279 3.450617 2.172203 3.929861 1.095809 3.439889 2.181772 9.281187 8.269541 9.119476 10.294437 9.769785 8.416313 8.038477 9.785836 2.524172 5.022672 0.000000 7.025236 4.791626 4.688979 7.290496 6.081027 7.888471 6.353062 6.991617 5.179342 3.447651 3.916058 2.170929 3.438497 1.096389 2.178478 8.108115 6.250497 8.252013 8.830920 7.229802 5.588589 6.337688 7.706726 5.010143 2.504945 4.347148 0.000000 8.060639 6.438922 5.355670 8.827633 7.886660 9.484491 8.388431 8.794967 6.304200 3.942653 3.441980 3.448933 2.183592 2.182848 1.095701 9.655823 8.108244 9.623150 10.521490 9.355488 7.774867 7.991465 9.582117 4.359934 4.352811 2.517474 2.511872 0.000000 C12H13NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.19949999999994 AuxInfo=1/0/N:15,13,14,8,11,12,7,6,10,5,4,9,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.3,13.2/rA:28SON2CCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s2s4;s4;s5;s6s7;s1s2s3;s3;s10;s10;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2658768 0.2828108 0.2462854 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= 36399 LenC2= 6558 LenP2D= 21523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.73D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -991.948849341128 -991.898590391088 0.050258950039 -992.161750272977 -0.263159881889 -992.160272030337 0.001478242640 -992.220806809926 -0.060534779589 -992.232454771622 -0.011647961696 -992.233052668803 -0.000597897181 -992.233104000528 -0.000051331725 -992.233113394053 -0.000009393525 -992.233209742466 -0.000096348413 -992.233209148810 0.000000593657 -992.233210117540 -0.000000968731 -992.233210190759 -0.000000073218 -992.233210238574 -0.000000047816 -992.233210241604 -0.000000003030 -992.233210241821 -0.000000000216 -992.233210241849 -0.000000000028 -992.233210241832 0.000000000018 -992.233210242 18 9.881681182883e+02 -4.417591732767e+03 1.392776165592e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022822. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 5.30D+02 1.80D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 9.36D+01 2.26D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 4.39D-01 7.08D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 2.21D-04 1.73D-03. 61 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 4.04D-08 2.92D-05. 7 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 4.58D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 9.47D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.680 5.612 148.921 10.012 -8.775 87.019 436.989 13.461 300.719 33.436 -29.554 140.370 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395.600S Fri Jan 5 13:48:55 2018 -88.10132 -18.81049 -13.99048 -10.01280 -9.98280 -9.95437 -9.93759 -9.91524 -9.91234 -9.90760 -9.89989 -9.89899 -9.89860 -9.89512 -9.89435 -7.70260 -5.72546 -5.72127 -5.71185 -0.98824 -0.85160 -0.78441 -0.76302 -0.72203 -0.67581 -0.66614 -0.66194 -0.63250 -0.56485 -0.54823 -0.53623 -0.52820 -0.49969 -0.47579 -0.47202 -0.43111 -0.42644 -0.41266 -0.39663 -0.38885 -0.37887 -0.37555 -0.36459 -0.35211 -0.34200 -0.33105 -0.32132 -0.31389 -0.31212 -0.30953 -0.30266 -0.29509 -0.28209 -0.25979 -0.22584 -0.21819 -0.21190 -0.18692 -0.05567 -0.02857 -0.02711 0.01781 0.01861 0.05236 0.08380 0.08752 0.09205 0.10712 0.10956 0.11549 0.11803 0.12435 0.13836 0.14067 0.14775 0.16298 0.16610 0.17540 0.17874 0.18270 0.19929 0.20196 0.20897 0.22432 0.23021 0.23947 0.25781 0.26776 0.27346 0.27747 0.27997 0.28485 0.29550 0.29892 0.31079 0.32159 0.33727 0.33959 0.34190 0.34482 0.35539 0.36665 0.37234 0.37680 0.38273 0.39010 0.39602 0.40059 0.40829 0.41229 0.42279 0.42663 0.43311 0.44043 0.44745 0.45650 0.45886 0.47486 0.47947 0.49729 0.52830 0.54949 0.56039 0.58698 0.59403 0.61031 0.61669 0.63095 0.64232 0.66784 0.67619 0.67984 0.69862 0.76673 0.81312 0.82230 0.87308 0.87973 0.89215 0.90922 0.92169 0.93797 0.96359 0.97904 0.99398 0.99582 1.01392 1.02600 1.05201 1.06109 1.07950 1.10060 1.11878 1.13892 1.15061 1.19237 1.20133 1.21136 1.29495 1.35419 1.35906 1.40535 1.43730 1.49837 1.77303 5.12074 5.13414 5.19755 7.43475 22.30783 22.42044 22.43920 22.55688 22.56513 22.56897 22.57581 22.63428 22.64161 22.64899 22.68320 22.77766 31.55387 41.52374 191.68748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.274958 -0.253476 0.028641 -0.565626 -0.003132 -0.380488 -0.426497 -0.433755 -0.216972 0.192079 -0.378096 -0.317256 -0.205263 -0.219186 -0.250544 0.297745 0.258476 0.250058 0.219355 0.204072 0.251828 0.233754 0.234397 0.256170 0.276780 0.225869 0.220776 0.225334 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 O N C C C C C C C C C C C C 0.274958 -0.253476 0.028641 -0.267881 0.255343 0.088925 0.029403 0.034396 -0.216972 0.192079 -0.121926 -0.040477 0.020605 0.001590 -0.025210 0.00000 -1.41518554e+00 1.05815919e+00 -2.29283736e-01 2.51680249e+02 5.61167297e+00 1.48921406e+02 1.00123923e+01 -8.77534267e+00 8.70185718e+01 -0.0023 -0.0006 0.0015 5.6962 8.0288 17.0410 28.5773 40.9240 67.8984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5117 40.0322 67.8566 89.0722 102.3669 207.9788 242.6151 268.5443 274.9122 329.5749 382.6969 412.5663 442.9952 500.3321 526.4281 564.9115 576.6432 591.5030 611.4538 652.4595 675.0111 696.4932 768.1970 776.6352 800.7771 840.6499 847.6977 850.5837 878.3292 905.6448 923.2647 926.9314 940.1645 963.1580 979.1002 987.0106 992.7757 1021.1248 1023.4043 1061.9976 1078.0296 1084.3011 1128.0543 1161.6832 1167.3509 1177.5247 1190.4270 1211.3293 1226.8611 1243.0531 1278.3315 1296.6540 1303.1821 1311.1732 1313.8700 1322.1807 1372.3383 1439.1139 1448.2080 1462.5195 1475.5199 1479.6163 1576.0502 1604.4701 1688.1037 2998.6809 3000.3938 3017.7980 3048.3239 3073.9125 3077.9886 3084.5561 3093.9569 3123.0977 3134.6499 3153.3641 3168.3289 3182.1560 3.8676 3.3976 4.2317 5.8733 5.5735 2.8759 6.1684 4.7932 4.4502 3.5335 2.5098 2.9096 7.5236 3.6226 9.2818 7.6703 2.1638 6.8323 6.2674 3.4430 6.2608 1.8587 5.4688 1.7959 5.0414 2.4112 1.2463 2.4062 2.2256 2.5324 2.4252 1.4712 4.1129 4.0665 1.3691 6.2272 1.3090 1.5651 2.1189 1.8039 1.5541 1.7363 1.3923 1.5860 1.0740 1.2092 1.4841 3.0333 1.2552 1.3821 1.3173 1.2720 1.3302 1.3783 1.4021 1.4270 6.1919 2.4073 1.0880 1.0804 2.2529 1.0937 6.0776 6.1951 12.2467 1.0657 1.0653 1.0620 1.0879 1.0893 1.0988 1.0981 1.1035 1.0850 1.0897 1.0950 1.0979 1.0954 0.0019 0.0032 0.0115 0.0275 0.0344 0.0733 0.2139 0.2037 0.1982 0.2261 0.2166 0.2918 0.8699 0.5343 1.5155 1.4422 0.4239 1.4084 1.3806 0.8636 1.6808 0.5312 1.9015 0.6382 1.9047 1.0040 0.5277 1.0257 1.0116 1.2238 1.2180 0.7448 2.1419 2.2226 0.7733 3.5743 0.7601 0.9615 1.3075 1.1987 1.0641 1.2027 1.0439 1.2610 0.8623 0.9878 1.2391 2.6224 1.1131 1.2583 1.2683 1.2600 1.3310 1.3961 1.4260 1.4698 6.8707 2.9375 1.3444 1.3616 2.8900 1.4107 8.8946 9.3965 20.5620 5.6462 5.6504 5.6986 5.9561 6.0643 6.1332 6.1557 6.2235 6.2351 6.3088 6.4152 6.4933 6.5352 0.3527 0.5947 0.7382 1.5001 0.6977 2.1116 2.7593 0.7512 1.7834 0.9725 4.2413 0.1170 2.0730 10.6673 48.8140 3.9700 2.1676 0.9946 0.5150 7.0165 2.8229 46.5537 4.4299 64.2344 0.2361 44.3560 0.0624 6.7236 0.2971 4.5987 54.8415 9.9793 71.9638 170.4261 0.1462 0.8103 0.8911 7.9473 7.0570 0.4282 8.7165 3.9992 6.9999 1.6045 0.3509 3.3746 6.1644 3.1212 20.1680 3.8194 1.9584 9.5791 1.8733 0.9672 3.4469 5.9215 5.5317 3.1394 16.5283 15.1364 33.6410 11.9527 15.9753 126.4410 837.9030 31.5460 28.4080 25.2054 27.7827 21.6217 13.5064 12.8134 57.0322 1.6644 18.5693 37.1939 18.5587 4.1217 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.08 0.00 -0.01 0.05 0.01 -0.01 0.02 0.01 -0.02 0.00 0.02 -0.04 -0.03 -0.03 0.03 -0.04 -0.03 0.00 -0.12 -0.07 0.07 -0.10 0.01 -0.01 0.05 0.01 0.00 0.01 0.04 -0.05 -0.20 -0.02 0.04 0.22 0.04 -0.04 -0.23 -0.02 0.04 0.20 0.01 0.00 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