Gaussian 09 GINC-KIMIK2035 CBGUSER 000178678 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.3896999999998 0 1 AuxInfo=1/0/N:21,20,16,17,23,22,19,12,13,18,15,8,14,7,9,11,10,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:35SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s2s4s6;s8;s8;s6;s14;s12;s13;s14;s15;s16s17;s15;s18;s19s22;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17194.inp" -scrdir="/scratch/" chk=000178678.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178678 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 32 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 9 10 9 11 10 7 11 7 8 10 11 14 9 12 13 16 24 17 25 15 18 19 21 20 26 20 27 22 28 23 29 30 31 32 33 23 34 35 1.6988 1.8049 1.6943 1.7659 1.6736 1.395 1.3802 1.3883 1.4318 1.4228 1.2887 1.4004 1.3289 1.3933 1.3934 1.395 1.0845 1.395 1.0826 1.3949 1.3949 1.3948 1.4937 1.3948 1.0861 1.3949 1.0863 1.3949 1.0871 1.3949 1.0869 1.0861 1.0943 1.0952 1.0957 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 7 7 7 8 11 4 4 5 5 5 12 1 1 2 1 1 3 2 2 4 8 8 16 8 8 17 6 6 15 14 14 19 12 12 20 13 13 20 14 14 22 15 15 23 16 16 17 15 15 15 31 31 32 18 18 23 19 19 22 1 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 10 11 11 8 10 10 14 5 9 9 12 13 13 2 7 7 3 5 5 4 6 6 16 24 24 17 25 25 15 18 18 19 21 21 20 26 26 20 27 27 22 28 28 23 29 29 17 30 30 31 32 33 32 33 33 23 34 34 22 35 35 90.6333 87.091 103.7063 123.4872 111.5465 124.9591 115.934 124.5673 119.5354 115.7724 119.9154 119.88 120.2047 133.808 113.5091 112.6016 120.3366 108.4578 131.0334 117.0549 121.7223 121.2226 119.9064 123.0242 116.9496 119.8941 123.4192 116.3075 120.7809 119.2191 120.0001 119.9975 120.9902 119.0123 119.9899 120.0466 119.9583 119.9994 120.0559 119.9265 120.0015 120.6415 119.3568 120.0015 120.9096 119.0888 120.0055 119.9948 119.9994 110.6395 110.9907 111.4926 109.2218 107.7261 106.6245 119.9965 120.0057 119.9978 120.003 120.0115 119.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 10 10 9 9 11 11 9 9 11 11 7 7 8 8 10 10 7 7 10 10 7 7 8 8 14 14 11 11 4 4 5 5 5 5 13 13 5 5 12 12 8 8 24 24 8 8 25 25 6 6 18 18 6 6 15 15 14 14 21 21 14 14 14 19 19 19 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29 18 18 34 34 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 9 9 10 10 9 9 11 11 7 7 11 11 7 7 7 7 8 8 8 8 10 10 10 10 11 11 14 14 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 2 7 3 5 1 7 4 6 5 9 2 6 4 9 4 9 12 13 12 13 1 3 1 3 2 4 15 18 1 2 1 2 16 24 16 24 17 25 17 25 20 26 20 26 20 27 20 27 19 21 19 21 22 28 22 28 23 29 23 29 31 32 33 31 32 33 17 30 17 30 16 30 16 30 23 34 23 34 22 35 22 35 19 35 19 35 177.9105 1.5142 173.2248 -2.5126 -175.9247 0.4959 0.1481 -179.9567 176.8786 1.1212 -0.6827 179.4214 3.0318 178.933 -177.8994 -1.9982 29.9937 -150.0496 -148.9494 31.0072 2.9354 -172.186 -178.0122 6.8664 0.0226 179.9136 90.0144 -89.9933 176.0825 -1.1013 -0.0386 -177.2224 179.9527 4.0564 -0.0038 -175.9001 -179.9497 7.3867 0.0068 -172.6568 -0.0036 -179.1761 176.137 -3.0355 -0.0024 -178.4503 173.1692 -5.2787 -179.9973 -0.009 0.0105 179.9988 -179.9924 -0.1485 0.0 179.8438 -0.0149 179.872 179.9965 -0.1165 -74.825 46.5964 165.3087 105.1635 -133.4152 -14.7028 0.008 179.8347 179.1812 -0.9921 -0.0049 -179.8316 178.4449 -1.3817 -0.006 179.9785 -179.8518 0.1326 0.0089 179.9727 -179.8801 0.0837 0.0015 -179.9622 -179.9829 0.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 15225 NPrTT= 75982 LenC2= 12391 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.73D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00555 0.00686 0.01432 0.01486 0.01545 0.01622 0.01751 0.02025 0.02122 0.02152 0.02153 0.02155 0.02156 0.02157 0.02157 0.02159 0.02160 0.02162 0.02166 0.02174 0.02182 0.02194 0.02199 0.02227 0.02288 0.02358 0.02433 0.03127 0.03589 0.07192 0.07314 0.12012 0.15441 0.15805 0.15965 0.15999 0.16000 0.16002 0.16008 0.16012 0.16020 0.16027 0.16057 0.16077 0.17700 0.21567 0.22005 0.22021 0.22245 0.22648 0.23510 0.24161 0.24628 0.24979 0.25025 0.25052 0.25135 0.25400 0.25806 0.27668 0.28912 0.29884 0.33252 0.34176 0.34215 0.34299 0.34492 0.35177 0.35232 0.35253 0.35268 0.35270 0.35278 0.35358 0.35588 0.35799 0.35981 0.39419 0.40209 0.40708 0.42198 0.42229 0.42508 0.42675 0.43364 0.44616 0.46111 0.46325 0.46475 0.46498 0.46543 0.46627 0.46809 0.47737 0.48939 0.50876 0.54521 0.77194 RFO step: Lambda=-8.33788521D-08. 1 2 0.00089139 0.00000058 0.00000046 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.39660 3.54127 3.40761 3.65279 3.17880 2.63769 2.71739 2.64839 2.74674 2.66946 2.38998 2.66709 2.57412 2.67105 2.66900 2.66694 2.06799 2.66685 2.06530 2.70380 2.68892 2.67263 2.86186 2.67146 2.06916 2.67249 2.06913 2.66369 2.07135 2.67244 2.07160 2.06965 2.09022 2.08710 2.08478 2.67091 2.06969 2.06984 1.57159 1.52619 1.94480 2.13303 1.98596 2.16294 2.30104 2.15624 2.07535 2.04746 2.07859 2.09153 2.11304 2.37933 1.93156 1.96636 2.13465 1.88795 2.26000 1.91080 2.28366 2.08774 2.08144 2.09968 2.10206 2.07941 2.09596 2.10780 2.04306 2.13682 2.10252 2.05968 2.10220 2.12122 2.09915 2.08570 2.09832 2.10146 2.08443 2.09728 2.09869 2.09596 2.08789 2.12357 2.07177 2.08784 2.09183 2.09568 2.09568 1.94057 1.93631 1.93875 1.85568 1.88727 1.90258 2.09149 2.09041 2.10126 2.09024 2.09489 2.09801 3.01772 0.00632 3.09189 -0.01618 -3.03917 -0.02959 0.04324 -3.04906 3.06842 0.02712 -0.04694 3.05176 0.13126 -3.10913 -3.06228 -0.01949 0.86770 -2.26761 -2.21660 0.93128 0.02248 -3.08239 3.11111 0.00623 -0.11799 3.07706 2.68977 -0.49397 3.05323 0.00894 0.00569 -3.03860 -3.13102 0.00702 0.00420 -3.14095 3.13782 -0.00929 0.00264 3.13872 -0.00845 3.13880 3.13670 0.00076 -0.00529 3.14001 -3.14132 0.00397 3.12037 -0.03475 0.02005 -3.13507 -3.11297 -0.01039 -0.01493 3.08766 -0.01037 3.13610 -3.13828 0.00819 -1.17221 0.88911 3.00831 1.95538 -2.26649 -0.14728 0.00587 -3.13605 -3.14142 -0.00015 0.00108 -3.14018 3.13894 -0.00232 -0.00046 3.13327 -3.10322 0.03050 -0.00465 -3.13661 3.13202 0.00006 0.01018 -3.14106 -3.12350 0.00845 -0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00007 0.00001 0.00003 0.00009 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00039 0.00002 0.00060 0.00077 0.00061 0.00079 0.00013 0.00010 0.00012 0.00008 -0.00085 -0.00046 0.00088 0.00058 -0.00051 0.00010 -0.00018 0.00044 0.00022 0.00015 0.00005 -0.00002 -0.00026 -0.00027 -0.00008 -0.00009 0.00002 -0.00005 0.00009 0.00002 0.00004 0.00007 0.00006 0.00008 -0.00009 -0.00023 0.00020 0.00005 0.00011 -0.00007 -0.00020 -0.00038 -0.00009 -0.00004 0.00006 0.00011 -0.00130 -0.00132 -0.00122 -0.00146 -0.00147 -0.00137 -0.00005 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00008 0.00000 0.00026 0.00018 -0.00003 0.00006 -0.00008 0.00002 0.00003 -0.00006 0.00011 0.00002 3.39647 3.54144 3.40758 3.65240 3.17871 2.63778 2.71741 2.64820 2.74678 2.66958 2.39010 2.66712 2.57416 2.67103 2.66902 2.66696 2.06800 2.66681 2.06532 2.70383 2.68901 2.67264 2.86188 2.67143 2.06916 2.67252 2.06913 2.66364 2.07134 2.67239 2.07161 2.06965 2.09025 2.08709 2.08478 2.67093 2.06970 2.06984 1.57160 1.52624 1.94481 2.13296 1.98605 2.16292 2.30107 2.15636 2.07521 2.04745 2.07846 2.09158 2.11312 2.37920 1.93161 1.96637 2.13500 1.88782 2.25978 1.91085 2.28382 2.08750 2.08141 2.09963 2.10215 2.07935 2.09587 2.10795 2.04296 2.13699 2.10245 2.05970 2.10217 2.12123 2.09912 2.08571 2.09834 2.10145 2.08447 2.09726 2.09872 2.09588 2.08792 2.12360 2.07171 2.08786 2.09189 2.09568 2.09562 1.94053 1.93630 1.93874 1.85570 1.88723 1.90267 2.09150 2.09044 2.10122 2.09022 2.09491 2.09801 3.01712 0.00652 3.09171 -0.01637 -3.03854 -0.02977 0.04347 -3.04846 3.06814 0.02721 -0.04717 3.05123 0.13167 -3.10909 -3.06189 -0.01946 0.86829 -2.26683 -2.21599 0.93207 0.02262 -3.08229 3.11122 0.00631 -0.11884 3.07661 2.69065 -0.49339 3.05272 0.00904 0.00552 -3.03816 -3.13080 0.00717 0.00424 -3.14097 3.13756 -0.00956 0.00256 3.13863 -0.00843 3.13875 3.13679 0.00079 -0.00524 3.14008 -3.14127 0.00406 3.12028 -0.03498 0.02025 -3.13502 -3.11287 -0.01046 -0.01513 3.08728 -0.01045 3.13606 -3.13822 0.00829 -1.17351 0.88779 3.00709 1.95392 -2.26797 -0.14866 0.00581 -3.13609 -3.14141 -0.00013 0.00111 -3.14017 3.13894 -0.00234 -0.00038 3.13327 -3.10296 0.03069 -0.00468 -3.13655 3.13195 0.00008 0.01021 -3.14112 -3.12338 0.00847 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.003613 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.289327e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 5 5 5 6 6 7 8 8 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 9 10 9 11 10 7 11 7 8 10 11 14 9 12 13 16 24 17 25 15 18 19 21 20 26 20 27 22 28 23 29 30 31 32 33 23 34 35 1.7974 1.874 1.8032 1.933 1.6821 1.3958 1.438 1.4015 1.4535 1.4126 1.2647 1.4114 1.3622 1.4135 1.4124 1.4113 1.0943 1.4112 1.0929 1.4308 1.4229 1.4143 1.5144 1.4137 1.095 1.4142 1.0949 1.4096 1.0961 1.4142 1.0962 1.0952 1.1061 1.1044 1.1032 1.4134 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 9 7 7 7 8 11 4 4 5 5 5 12 1 1 2 1 1 3 2 2 4 8 8 16 8 8 17 6 6 15 14 14 19 12 12 20 13 13 20 14 14 22 15 15 23 16 16 17 15 15 15 31 31 32 18 18 23 19 19 22 1 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 10 11 11 8 10 10 14 5 9 9 12 13 13 2 7 7 3 5 5 4 6 6 16 24 24 17 25 25 15 18 18 19 21 21 20 26 26 20 27 27 22 28 28 23 29 29 17 30 30 31 32 33 32 33 33 23 34 34 22 35 35 90.0454 87.4442 111.4288 122.2134 113.7872 123.9272 131.8401 123.5436 118.9087 117.3111 119.0944 119.8361 121.0685 136.3258 110.6703 112.664 122.3063 108.1716 129.4886 109.4806 130.8439 119.6184 119.2577 120.303 120.439 119.1412 120.0898 120.7683 117.0588 122.431 120.4658 118.0111 120.4473 121.537 120.2727 119.5019 120.2246 120.4049 119.4293 120.1655 120.2458 120.0897 119.627 121.6717 118.7034 119.6243 119.8532 120.0734 120.0734 111.1864 110.9425 111.0824 106.3227 108.1325 109.0099 119.8334 119.7719 120.3931 119.7621 120.0283 120.2073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 10 10 9 9 11 11 9 9 11 11 7 7 8 8 10 10 7 7 10 10 7 7 8 8 14 14 11 11 4 4 5 5 5 5 13 13 5 5 12 12 8 8 24 24 8 8 25 25 6 6 18 18 6 6 15 15 14 14 21 21 14 14 14 19 19 19 12 12 26 26 13 13 27 27 14 14 28 28 15 15 29 29 18 18 34 1 1 1 1 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 9 9 10 10 9 9 11 11 7 7 11 11 7 7 7 7 8 8 8 8 10 10 10 10 11 11 14 14 9 9 9 9 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 2 7 3 5 1 7 4 6 5 9 2 6 4 9 4 9 12 13 12 13 1 3 1 3 2 4 15 18 1 2 1 2 16 24 16 24 17 25 17 25 20 26 20 26 20 27 20 27 19 21 19 21 22 28 22 28 23 29 23 29 31 32 33 31 32 33 17 30 17 30 16 30 16 30 23 34 23 34 22 35 22 35 19 35 19 172.9027 0.362 177.152 -0.9272 -174.1314 -1.6951 2.4776 -174.6982 175.8078 1.5538 -2.6897 174.853 7.5208 -178.14 -175.4557 -1.1165 49.7153 -129.9243 -127.002 53.3584 1.2882 -176.608 178.2532 0.3569 -6.7601 176.3028 154.1126 -28.3023 174.9374 0.5125 0.3262 -174.0987 -179.3945 0.402 0.2405 -179.963 179.7838 -0.5324 0.1514 179.8353 -0.4841 179.84 179.7197 0.0438 -0.3029 179.9093 -179.9846 0.2277 178.7838 -1.9909 1.1485 -179.6262 -178.3602 -0.5951 -0.8553 176.9097 -0.5941 179.6854 -179.8104 0.469 -67.1625 50.942 172.3637 112.035 -129.8605 -8.4388 0.3362 -179.6824 -179.9902 -0.0088 0.0621 -179.9193 179.8483 -0.1331 -0.0262 179.5231 -177.8015 1.7477 -0.2663 -179.7148 179.4517 0.0033 0.5831 -179.9695 -178.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.3896999999998 AuxInfo=1/0/N:21,20,16,17,23,22,19,12,13,18,15,8,14,7,9,11,10,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:35SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s2s4s6;s8;s8;s6;s14;s12;s13;s14;s15;s16s17;s15;s18;s19s22;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.121205 0.000000 3.018254 5.806063 0.000000 3.864128 2.690836 5.241724 0.000000 2.628300 3.819972 2.819880 2.463927 0.000000 5.347076 2.678063 7.376569 2.325881 4.713914 0.000000 2.540328 2.523413 3.959865 1.394959 1.388317 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6.373140 6.836082 5.327779 4.222368 3.761994 5.986324 4.415927 2.437102 5.732371 4.849930 5.560796 1.411286 2.832170 7.346358 7.797807 0.000000 6.243795 7.399686 4.500453 5.006419 3.766325 7.058384 4.828006 2.434668 6.040695 4.486037 6.419356 2.829114 1.411235 8.441662 9.158713 2.447216 0.000000 6.683569 3.390948 9.145684 4.468061 6.655547 2.484072 5.287499 7.396192 5.027924 7.469208 3.073492 7.426202 8.371613 1.422915 2.477163 8.431254 9.274734 0.000000 8.977840 5.748811 11.153624 6.037471 8.463367 3.710550 7.164851 8.879539 7.217854 9.498823 4.843023 8.484180 9.920792 2.438871 1.414296 9.207293 10.543798 2.816651 0.000000 6.894118 7.676876 5.369802 5.072328 4.268272 6.930553 5.147846 2.814799 6.457077 5.196332 6.462843 2.449840 2.451895 8.299058 8.819162 1.413673 1.414223 9.305191 10.218736 0.000000 8.254237 5.540858 9.853922 4.716761 7.091142 2.841023 6.002730 7.177128 6.483026 8.312314 4.008340 6.496363 8.235776 2.556704 1.514433 7.015672 8.647578 3.864668 2.556233 8.095669 0.000000 7.959157 4.642137 10.520901 5.861279 8.059633 3.762020 6.684927 8.797282 6.357005 8.844161 4.463662 8.780270 9.768596 2.456040 2.858473 9.745097 10.644127 1.409564 2.445812 10.636777 4.372889 0.000000 9.020594 5.688033 11.452391 6.530353 8.870824 4.239875 7.511987 9.462537 7.339332 9.772969 5.192461 9.250425 10.473491 2.829435 2.469912 10.093562 11.224096 2.442692 1.414192 11.052206 3.862374 1.413384 0.000000 4.914959 5.030017 4.828029 2.743243 2.692135 4.516488 2.872613 2.180910 4.043647 3.847004 3.939321 1.094331 3.450010 5.860684 6.421531 2.180402 3.923432 6.890450 7.818185 3.443567 5.823948 8.207387 8.615501 0.000000 4.610266 6.283560 2.985596 4.508317 2.701935 6.718668 3.871439 2.176475 4.771287 2.962879 5.806101 3.447389 1.092912 8.058406 9.060375 3.925046 2.182677 8.594245 10.385078 3.446079 8.899794 9.987403 10.809888 4.348036 0.000000 7.173272 7.360207 6.268214 4.752144 4.639862 6.218792 5.119490 3.428652 6.411795 5.752847 5.964841 2.170855 3.927118 7.505210 7.764384 1.094953 3.441386 8.701700 9.151011 2.180779 6.803253 9.951256 10.153588 2.504927 5.019983 0.000000 6.969305 8.272493 4.985874 5.953078 4.646821 7.969690 5.743042 3.426054 6.897068 5.202982 7.338518 3.924047 2.170011 9.329861 10.063670 3.440884 1.094936 10.111780 11.429422 2.180627 9.575525 11.471161 12.079104 5.018360 2.508375 4.348824 0.000000 5.930012 2.743704 8.498122 4.226539 6.166331 2.740150 4.819821 7.044045 4.389693 6.841463 2.885521 7.275742 7.955266 2.188615 3.469124 8.369288 8.967257 1.096109 3.912196 9.157055 4.743082 2.171615 3.434020 6.824114 8.052556 8.769570 9.763160 0.000000 9.946310 6.764246 12.026278 6.870003 9.306592 4.586615 8.047990 9.622558 8.177284 10.391480 5.764173 9.104437 10.667706 3.431591 2.165927 9.719276 11.194360 3.912883 1.096245 10.757536 2.752691 3.437313 2.175856 8.413973 11.199174 9.551490 12.084284 5.008342 0.000000 7.985233 8.711183 6.332758 6.052873 5.363482 7.769576 6.218201 3.910009 7.538755 6.268695 7.407650 3.441535 3.443070 9.101570 9.511393 2.179373 2.179867 10.163292 10.894114 1.095211 8.677670 11.461017 11.796102 4.348305 4.350994 2.513684 2.513249 10.073198 11.359357 0.000000 7.857215 5.332817 9.406824 4.492217 6.721505 2.936410 5.671143 6.827376 6.144853 7.900963 3.888461 6.043192 7.995112 2.926288 2.174337 6.615352 8.430490 4.256115 3.239259 7.814198 1.106099 4.881016 4.472359 5.241118 8.711595 6.342527 9.420605 5.045121 3.442712 8.425280 0.000000 8.051665 5.574882 9.393194 4.267043 6.604334 2.690910 5.632566 6.529785 6.301573 7.905462 3.813861 5.853954 7.478113 2.814476 2.170022 6.257022 7.794907 4.174947 3.335814 7.240681 1.104446 4.876099 4.542962 5.323683 8.161725 6.077223 8.678520 4.910341 3.603729 7.780652 1.769159 0.000000 9.350533 6.604181 10.910493 5.796886 8.150325 3.924014 7.092275 8.161643 7.582068 9.388937 5.108434 7.399148 9.190369 3.471046 2.170846 7.792903 9.506276 4.644909 2.661907 8.863937 1.103220 4.883065 4.072613 6.730300 9.890288 7.470672 10.414517 5.611698 2.399272 9.355665 1.788877 1.797407 0.000000 8.253393 5.024159 10.955330 6.582551 8.635077 4.651656 7.266702 9.475490 6.780511 9.297499 5.181897 9.579251 10.402323 3.446951 3.953629 10.598791 11.348786 2.172453 3.441664 11.442598 5.468033 1.095233 2.182553 9.038716 10.523745 10.870246 12.140833 2.495434 4.346005 12.298288 5.957899 5.948392 5.958678 0.000000 10.010864 6.669331 12.509843 7.623531 9.952365 5.334988 8.586809 10.557385 8.363043 10.828587 6.276748 10.338837 11.562006 3.924725 3.456497 11.166541 12.306739 3.436860 2.179439 12.126246 4.734798 2.180632 1.095313 9.692357 11.886076 11.200294 13.152465 4.340322 2.504206 12.853146 5.355640 5.460565 4.752329 2.518594 0.000000 0.3683458 0.1096465 0.0874466 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= 260 260 260 260 260 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 15225 NPrTT= 75982 LenC2= 12170 LenP2D= 36876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.34D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 258 258 258 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2032.08019076219 -2031.16360840302 0.916582359172 -2032.25116602634 -1.087557623319 -2032.39508657966 -0.143920553322 -2032.46754727302 -0.072460693360 -2032.48620536854 -0.018658095514 -2032.48828274505 -0.002077376508 -2032.48855745190 -0.000274706857 -2032.48863370936 -0.000076257461 -2032.48864089153 -0.000007182165 -2032.48885238439 -0.000211492857 -2032.48885154953 0.000000834860 -2032.48885283153 -0.000001282007 -2032.48885321381 -0.000000382274 -2032.48885335490 -0.000000141095 -2032.48885336310 -0.000000008194 -2032.48885336406 -0.000000000966 -2032.48885336427 -0.000000000211 -2032.48885336429 -0.000000000014 -2032.48885336 19 2.027143387606e+03 -9.241230998998e+03 2.954832201332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114859. IVT= 253808 IEndB= 253808 NGot= 939524096 MDV= 187267918 LenX= 187267918 LenY= 187190193 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75692743e-01 -4.93152005e-01 -9.94663881e-03 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 16 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009781320 0.045134186 0.002745674 0.057988250 0.037802172 -0.000401196 -0.011055476 0.003354797 0.000637425 -0.014360092 0.009229053 0.000957289 -0.006148652 0.010226063 -0.001058978 -0.026083336 -0.009762282 0.002577305 -0.043925857 -0.022756123 0.000112695 0.003717531 0.010179580 0.000287171 -0.002607839 0.004373006 0.003011545 -0.010313999 -0.009436408 0.002680696 0.047065891 -0.056655813 -0.008417986 0.007418925 -0.011294618 0.015045080 -0.011302159 0.004387332 -0.017572976 0.005823756 -0.004172919 -0.008835122 0.004975776 -0.003342661 0.024223772 0.000501012 -0.005982635 0.001689720 -0.005072807 -0.001526334 -0.001959122 0.002272042 0.001956571 -0.016734773 0.007941650 0.002537960 -0.002240833 -0.010351816 -0.011444939 0.000071186 -0.001016859 -0.005947457 0.006516701 0.003465688 0.002041784 -0.009705257 0.013456044 0.005244845 -0.000206433 0.006859757 0.002751914 -0.000325697 0.002890490 0.009023257 0.002996718 0.002589250 -0.004794223 0.002154686 -0.004782185 0.002026615 -0.002493465 -0.004802616 -0.002034373 -0.003263954 0.000749139 -0.000719139 0.006400054 -0.004297301 -0.004991670 -0.000168131 -0.007492599 0.002969587 0.004302124 -0.006860002 -0.003564516 -0.000012812 0.003950066 0.001869837 0.003233305 0.002243015 0.001250067 -0.005877917 0.006346633 0.002067482 -0.000368493 0.057988250 0.013757316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2032.53266095506 -2032.53269468170 -0.000033726642 -2032.53269212109 0.000002560616 -2032.53269513656 -0.000003015468 -2032.53269519579 -0.000000059232 -2032.53269521894 -0.000000023150 -2032.53269521996 -0.000000001025 -2032.53269522004 -0.000000000074 -2032.53269522007 -0.000000000029 -2032.53269522 9 2.025294214797e+03 -9.075093168610e+03 2.873221113697e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114859. IVT= 253808 IEndB= 253808 NGot= 939524096 MDV= 187267918 LenX= 187267918 LenY= 187190193 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.147090 -88.146029 -88.057329 -18.865681 -14.104978 -14.028077 -10.049424 -10.031350 -10.019278 -9.979133 -9.974066 -9.960396 -9.928479 -9.926738 -9.926657 -9.924393 -9.923528 -9.923227 -9.918923 -9.916039 -9.914791 -9.912818 -9.893519 -7.747035 -7.746362 -7.659214 -5.769789 -5.769264 -5.765805 -5.764268 -5.756487 -5.756401 -5.682832 -5.675215 -5.670351 -1.055853 -0.948467 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74114 1.22718 0.98001 1.00507 1.10697 0.87510 1.78764 1.79704 1.80821 0.21225 0.21043 0.20911 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0.51485 0.24997 0.51438 0.24198 0.51616 0.24761 0.51501 0.25009 0.50688 0.25672 0.50556 0.24283 0.51157 0.27070 0.51529 0.25303 0.51546 0.25400 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S S O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.340888 0.268355 0.120674 -0.189242 -0.220638 0.087405 0.686871 0.460576 -0.725211 -0.584487 -0.237912 -0.343080 -0.341756 0.131581 0.311359 -0.214859 -0.207072 -0.336600 -0.381301 -0.236000 -0.792159 -0.240115 -0.236449 0.251427 0.275944 0.233914 0.235179 0.243643 0.236221 0.234903 0.236395 0.251609 0.217725 0.231675 0.230536 0.00000 1.06937065e+00 -1.11930553e+00 2.15206358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7181 -2.8450 0.5470 3.9725 -149.8243 -155.7054 -150.5245 18.3165 0.9967 -6.3716 2.1938 -3.6873 1.4936 18.3165 0.9967 -6.3716 300.9382 -286.1936 62.0697 66.1701 -192.6374 -0.5323 43.1103 -92.2954 31.7433 -25.4912 -11469.8544 -3651.3235 -711.7311 1030.9141 -72.2765 771.8019 414.0168 -163.1933 443.2383 -2622.0695 -2097.0031 -720.1670 59.9086 -88.2472 228.0104 0 -2032.5326952 9.802E-9 2.889E-5 1.6310039,-2.7414275,1.1104236,13.6178344,0.7410235,-4.7370935 C01 [X(C17H12N2O1S3)] 1.0693706 -1.1193055 0.2152064 @ 0.000052801 0.000007902 -0.000014234 0.000001568 -0.000017844 -0.000001448 0.000027737 -0.000034415 0.000004840 0.000070817 -0.000009829 -0.000023498 0.000091790 -0.000000159 0.000003202 -0.000017815 -0.000106437 0.000080053 -0.000097848 -0.000000942 0.000011436 -0.000019140 -0.000017006 -0.000004201 -0.000005653 -0.000005485 0.000019418 -0.000082068 0.000061118 -0.000002409 -0.000073319 0.000096816 -0.000039400 0.000003028 0.000011342 0.000006756 -0.000016863 -0.000026695 -0.000004748 0.000038476 0.000036564 -0.000048152 -0.000011794 -0.000019227 -0.000006292 -0.000008944 -0.000003083 -0.000000560 0.000002133 0.000013375 0.000001007 0.000034313 0.000006151 -0.000001288 0.000013300 0.000021477 -0.000006503 0.000016703 0.000015111 0.000016845 -0.000006452 -0.000016965 -0.000005803 -0.000017519 -0.000002867 -0.000000514 -0.000002759 -0.000021407 0.000011498 0.000003580 0.000008891 -0.000001151 0.000004055 0.000015298 0.000005455 -0.000002282 0.000005315 0.000002301 0.000000181 -0.000000692 0.000005140 0.000002530 -0.000019216 -0.000008376 -0.000002688 -0.000006129 -0.000001748 -0.000004109 0.000005017 0.000001076 0.000009593 0.000003530 0.000008667 -0.000004288 0.000008584 0.000003481 -0.000001784 0.000001452 -0.000003439 0.000005072 -0.000004890 -0.000001845 -0.000002354 -0.000004656 -0.000005564 344.3896999999998 AuxInfo=1/0/N:21,20,16,17,23,22,19,12,13,18,15,8,14,7,9,11,10,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:35SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s2s4s6;s8;s8;s6;s14;s12;s13;s14;s15;s16s17;s15;s18;s19s22;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000178678 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12N2OS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.3896999999998 0 1 AuxInfo=1/0/N:21,20,16,17,23,22,19,12,13,18,15,8,14,7,9,11,10,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:35SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s2s4s6;s8;s8;s6;s14;s12;s13;s14;s15;s16s17;s15;s18;s19s22;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21962.inp" -scrdir="/scratch/" chk=000178678-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 000178678 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 32 32 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000046 0.058191 0.017248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.952692e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2144.0451358036 278 636 278 92 92 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.3896999999998 AuxInfo=1/0/N:21,20,16,17,23,22,19,12,13,18,15,8,14,7,9,11,10,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:35SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s2s4s6;s8;s8;s6;s14;s12;s13;s14;s15;s16s17;s15;s18;s19s22;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.342270 0.000000 3.116216 6.047802 0.000000 3.943478 2.767324 5.243630 0.000000 2.675506 3.966325 2.801306 2.464595 0.000000 5.637696 2.921222 7.501909 2.337722 4.774319 0.000000 2.610489 2.645767 3.992694 1.395806 1.401465 3.516092 0.000000 4.099271 5.137856 3.294896 2.952498 1.453513 5.232264 2.499720 0.000000 1.797404 1.803228 4.249000 2.375294 2.360383 3.843645 1.362167 3.714795 0.000000 1.873960 4.395791 1.682150 3.680177 1.412615 5.870541 2.357243 2.529859 2.597639 0.000000 4.375012 1.932972 6.327572 1.437982 3.679817 1.264722 2.341509 4.372729 2.584019 4.670820 0.000000 5.024096 5.518318 4.404475 3.054939 2.471549 5.051189 3.062274 1.413460 4.347967 3.636258 4.427383 0.000000 4.859977 6.204128 3.357295 4.072186 2.479966 6.286458 3.633278 1.412375 4.748652 3.135552 5.468465 2.460313 0.000000 6.628843 3.497628 8.770743 3.714810 6.104567 1.411363 4.784824 6.636061 4.852580 7.109314 2.443936 6.446174 7.672493 0.000000 7.888990 4.822248 9.878823 4.708003 7.149750 2.424116 5.896574 7.498478 6.099988 8.247489 3.621548 7.073126 8.552663 1.430789 0.000000 6.373140 6.836081 5.327779 4.222369 3.761994 5.986324 4.415927 2.437101 5.732371 4.849929 5.560796 1.411285 2.832170 7.346358 7.797807 0.000000 6.243796 7.399686 4.500453 5.006419 3.766326 7.058384 4.828006 2.434669 6.040695 4.486037 6.419356 2.829114 1.411236 8.441662 9.158713 2.447216 0.000000 6.683569 3.390948 9.145684 4.468060 6.655546 2.484072 5.287499 7.396191 5.027925 7.469208 3.073492 7.426202 8.371613 1.422914 2.477163 8.431254 9.274733 0.000000 8.977840 5.748812 11.153624 6.037470 8.463367 3.710550 7.164851 8.879539 7.217855 9.498822 4.843023 8.484180 9.920792 2.438870 1.414296 9.207294 10.543798 2.816651 0.000000 6.894118 7.676875 5.369801 5.072329 4.268272 6.930553 5.147846 2.814799 6.457077 5.196331 6.462842 2.449840 2.451895 8.299058 8.819161 1.413673 1.414222 9.305190 10.218736 0.000000 8.254237 5.540858 9.853922 4.716761 7.091142 2.841023 6.002731 7.177128 6.483026 8.312314 4.008340 6.496363 8.235777 2.556704 1.514432 7.015672 8.647578 3.864668 2.556233 8.095669 0.000000 7.959156 4.642138 10.520901 5.861278 8.059633 3.762019 6.684927 8.797282 6.357005 8.844160 4.463662 8.780270 9.768596 2.456040 2.858474 9.745097 10.644127 1.409564 2.445812 10.636777 4.372889 0.000000 9.020594 5.688034 11.452391 6.530352 8.870824 4.239875 7.511987 9.462537 7.339332 9.772969 5.192462 9.250425 10.473491 2.829434 2.469913 10.093562 11.224096 2.442692 1.414192 11.052206 3.862373 1.413385 0.000000 4.914959 5.030017 4.828029 2.743243 2.692135 4.516488 2.872612 2.180909 4.043647 3.847003 3.939321 1.094331 3.450010 5.860684 6.421531 2.180402 3.923432 6.890449 7.818185 3.443567 5.823948 8.207387 8.615501 0.000000 4.610267 6.283560 2.985596 4.508318 2.701936 6.718669 3.871439 2.176476 4.771288 2.962880 5.806101 3.447390 1.092911 8.058407 9.060375 3.925045 2.182677 8.594245 10.385079 3.446079 8.899795 9.987403 10.809888 4.348035 0.000000 7.173272 7.360207 6.268214 4.752145 4.639862 6.218792 5.119490 3.428653 6.411795 5.752848 5.964841 2.170856 3.927119 7.505210 7.764384 1.094953 3.441387 8.701699 9.151011 2.180780 6.803254 9.951256 10.153588 2.504927 5.019983 0.000000 6.969306 8.272494 4.985874 5.953079 4.646822 7.969690 5.743043 3.426055 6.897068 5.202983 7.338518 3.924048 2.170012 9.329862 10.063670 3.440884 1.094936 10.111780 11.429422 2.180626 9.575526 11.471161 12.079104 5.018360 2.508375 4.348824 0.000000 5.930013 2.743705 8.498122 4.226539 6.166332 2.740150 4.819822 7.044045 4.389693 6.841463 2.885521 7.275742 7.955267 2.188615 3.469124 8.369288 8.967257 1.096109 3.912195 9.157055 4.743082 2.171614 3.434019 6.824114 8.052557 8.769570 9.763160 0.000000 9.946310 6.764247 12.026279 6.870003 9.306592 4.586615 8.047990 9.622558 8.177285 10.391480 5.764174 9.104438 10.667707 3.431592 2.165927 9.719276 11.194360 3.912883 1.096245 10.757536 2.752691 3.437314 2.175856 8.413973 11.199175 9.551491 12.084284 5.008342 0.000000 7.985234 8.711183 6.332758 6.052873 5.363482 7.769576 6.218201 3.910009 7.538755 6.268695 7.407650 3.441535 3.443071 9.101570 9.511393 2.179373 2.179868 10.163292 10.894114 1.095212 8.677670 11.461016 11.796102 4.348305 4.350994 2.513684 2.513249 10.073198 11.359357 0.000000 7.857215 5.332817 9.406824 4.492216 6.721504 2.936410 5.671143 6.827375 6.144853 7.900963 3.888461 6.043191 7.995113 2.926288 2.174336 6.615352 8.430490 4.256114 3.239259 7.814197 1.106098 4.881015 4.472359 5.241118 8.711595 6.342527 9.420605 5.045120 3.442712 8.425279 0.000000 8.051665 5.574883 9.393195 4.267043 6.604334 2.690910 5.632566 6.529785 6.301574 7.905463 3.813862 5.853955 7.478114 2.814476 2.170021 6.257023 7.794907 4.174947 3.335814 7.240681 1.104447 4.876099 4.542962 5.323684 8.161726 6.077224 8.678520 4.910341 3.603729 7.780652 1.769159 0.000000 9.350533 6.604182 10.910493 5.796885 8.150325 3.924015 7.092275 8.161643 7.582069 9.388937 5.108434 7.399148 9.190369 3.471046 2.170847 7.792903 9.506276 4.644909 2.661907 8.863937 1.103221 4.883066 4.072614 6.730301 9.890288 7.470673 10.414517 5.611698 2.399272 9.355664 1.788878 1.797407 0.000000 8.253394 5.024160 10.955331 6.582551 8.635077 4.651656 7.266703 9.475490 6.780512 9.297500 5.181898 9.579251 10.402323 3.446951 3.953630 10.598792 11.348786 2.172453 3.441664 11.442598 5.468033 1.095233 2.182552 9.038716 10.523746 10.870246 12.140834 2.495434 4.346005 12.298288 5.957899 5.948392 5.958678 0.000000 10.010864 6.669331 12.509843 7.623530 9.952365 5.334987 8.586809 10.557384 8.363044 10.828587 6.276748 10.338837 11.562006 3.924724 3.456497 11.166540 12.306738 3.436859 2.179439 12.126245 4.734798 2.180632 1.095312 9.692357 11.886076 11.200294 13.152465 4.340321 2.504206 12.853146 5.355640 5.460565 4.752329 2.518594 0.000000 C17H12N2OS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.3896999999998 AuxInfo=1/0/N:21,20,16,17,23,22,19,12,13,18,15,8,14,7,9,11,10,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:35SSS1ONN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;;;s4s5;s5;s1s2s7;s1s3s5;s2s4s6;s8;s8;s6;s14;s12;s13;s14;s15;s16s17;s15;s18;s19s22;s12;s13;s16;s17;s18;s19;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683458 0.1096465 0.0874466 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= 15225 NPrTT= 75982 LenC2= 12170 LenP2D= 36876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 7.34D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 258 258 258 258 258 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2032.15284976502 -2031.08466479994 1.068184965083 -2032.05235974828 -0.967694948339 -2032.46861056486 -0.416250816575 -2032.48658507741 -0.017974512551 -2032.52600705420 -0.039421976791 -2032.53177427372 -0.005767219526 -2032.53241860826 -0.000644334538 -2032.53255422090 -0.000135612640 -2032.53258341721 -0.000029196304 -2032.53259845780 -0.000015040590 -2032.53263440967 -0.000035951872 -2032.53263725694 -0.000002847271 -2032.53263429042 0.000002966517 -2032.53263922017 -0.000004929750 -2032.53263942477 -0.000000204602 -2032.53263943523 -0.000000010452 -2032.53263943566 -0.000000000430 -2032.53263943564 0.000000000014 -2032.53263943566 -0.000000000019 -2032.53263943564 0.000000000022 -2032.53263944 21 2.025294504982e+03 -9.075093195704e+03 2.873220915483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254260 IEndB= 254260 NGot= 402653184 MDV= 402493127 LenX= 402493127 LenY= 402415402 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.23D+03 1.77D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 5.72D+02 6.02D+00. 105 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.54D+00 2.21D-01. 105 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.01D-02 1.10D-02. 89 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.96D-06 1.28D-04. 26 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.38D-10 1.82D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 6.05D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 538 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.289 10.654 275.434 -9.696 -12.447 128.434 824.770 21.109 596.874 -36.177 -32.010 233.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4487.500S 2017-09-13T09:17:39.000+02:00 -88.14710 -88.14604 -88.05734 -18.86569 -14.10499 -14.02807 -10.04942 -10.03136 -10.01928 -9.97915 -9.97405 -9.96039 -9.92846 -9.92674 -9.92664 -9.92437 -9.92351 -9.92321 -9.91892 -9.91604 -9.91479 -9.91282 -9.89352 -7.74704 -7.74637 -7.65922 -5.76979 -5.76928 -5.76581 -5.76428 -5.75649 -5.75642 -5.68284 -5.67522 -5.67036 -1.05586 -0.94847 -0.88939 -0.81611 -0.78820 -0.78567 -0.75018 -0.72939 -0.70936 -0.69613 -0.69415 -0.69178 -0.65195 -0.62715 -0.60856 -0.58823 -0.58241 -0.56623 -0.54698 -0.53175 -0.52397 -0.50079 -0.49160 -0.46150 -0.45548 -0.44450 -0.43603 -0.43049 -0.42133 -0.41040 -0.39980 -0.39422 -0.39191 -0.38804 -0.37635 -0.37340 -0.36358 -0.34887 -0.34860 -0.34441 -0.34191 -0.33742 -0.33235 -0.32460 -0.32108 -0.31576 -0.31380 -0.30683 -0.27432 -0.26313 -0.24563 -0.24193 -0.24034 -0.23060 -0.21353 -0.19898 -0.18290 -0.08546 -0.08022 -0.06717 -0.05986 -0.05354 -0.04740 -0.04039 -0.03740 -0.01750 -0.00958 0.01691 0.05263 0.07855 0.08098 0.08642 0.09470 0.09989 0.11207 0.11985 0.12380 0.12769 0.13444 0.13615 0.13948 0.14368 0.14607 0.15851 0.15923 0.16841 0.17604 0.19053 0.20002 0.20417 0.20626 0.21601 0.21933 0.22203 0.23806 0.24287 0.24618 0.25232 0.25935 0.26800 0.27044 0.27709 0.28052 0.28697 0.28801 0.29845 0.30576 0.31507 0.31960 0.32473 0.32607 0.33731 0.33919 0.34739 0.35011 0.35320 0.35827 0.36146 0.36647 0.37100 0.37136 0.37513 0.38014 0.38249 0.38365 0.39408 0.39680 0.40301 0.40449 0.41060 0.42135 0.42269 0.42977 0.43924 0.44933 0.45128 0.46081 0.46486 0.47347 0.47993 0.49312 0.49496 0.51101 0.53010 0.54220 0.55149 0.55915 0.56767 0.58240 0.58830 0.59174 0.60031 0.60473 0.60528 0.61296 0.61706 0.62214 0.63501 0.64386 0.64426 0.65843 0.67377 0.68908 0.69588 0.70404 0.71709 0.74887 0.75128 0.76260 0.78925 0.81230 0.81629 0.84142 0.86317 0.88046 0.88549 0.89418 0.90848 0.91855 0.92588 0.94917 0.95368 0.95558 0.96362 0.98627 0.99658 1.02408 1.02758 1.03630 1.05587 1.07947 1.08675 1.09215 1.11771 1.13383 1.17111 1.17537 1.20799 1.22455 1.24344 1.28036 1.31331 1.32999 1.40222 1.44957 1.46367 1.48969 1.70015 5.06442 5.06927 5.08311 5.10377 5.12646 5.16034 5.18471 5.20995 5.22835 7.33196 7.46281 7.50761 22.27114 22.31101 22.34432 22.39816 22.43909 22.51357 22.53165 22.54245 22.56730 22.61334 22.62785 22.63596 22.64859 22.65723 22.68059 22.75293 22.77299 31.48547 31.52180 41.47434 191.57015 191.72304 191.78133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S S S O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.340909 0.268358 0.120728 -0.189262 -0.220669 0.087411 0.686779 0.460805 -0.725309 -0.584526 -0.237704 -0.343119 -0.341910 0.131523 0.311356 -0.214928 -0.207015 -0.336583 -0.381246 -0.235978 -0.792149 -0.240098 -0.236446 0.251400 0.275999 0.233926 0.235142 0.243619 0.236207 0.234875 0.236395 0.251590 0.217722 0.231652 0.230544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S S O N N C C C C C C C C C C C C C C C C C 0.340909 0.268358 0.120728 -0.189262 -0.220669 0.087411 0.686779 0.460805 -0.725309 -0.584526 -0.237704 -0.091719 -0.065911 0.131523 0.311356 0.018999 0.028127 -0.092964 -0.145039 -0.001104 -0.086442 -0.008446 -0.005901 0.00000 1.19991803e+00 9.95214909e-01 1.11634972e-01 4.34288690e+02 1.06543049e+01 2.75434278e+02 -9.69641144e+00 -1.24466443e+01 1.28434345e+02 -5.8985 -2.3743 -0.0005 0.0008 0.0021 0.9206 12.3215 26.5131 39.0845 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1596 26.4834 39.0794 44.7081 56.7540 69.1440 93.2654 96.4262 113.8121 149.2534 170.8734 190.3407 202.5750 219.0497 228.2333 261.4366 297.8943 318.9772 326.1995 370.4958 388.8110 394.8218 405.7354 444.9144 449.9643 481.7812 497.6271 526.1193 526.7934 533.8970 549.9638 586.8778 592.8610 598.0777 617.0234 639.2316 684.9344 702.5910 720.8169 745.4269 764.9059 768.5104 779.5262 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