Gaussian 09 GINC-KIMIK2063 CBGUSER 000184553 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 321.6973999999998 0 1 AuxInfo=1/0/N:22,15,17,18,20,21,12,11,14,13,19,8,9,10,16,1,6,5,7,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;;s2s8;s5s7s8;s8;s9;s6;s1s11;s12s14;s4s5s6;s13;s13;s3;s17s19;s18s19;s3;s11;s12;s5;s15;s6;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18825.inp" -scrdir="/scratch/" chk=000184553.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184553 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 16 16 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 (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 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 22 22 22 14 7 9 19 22 16 10 16 25 13 16 27 10 9 10 11 12 14 23 15 24 17 18 15 26 20 28 21 29 20 21 30 31 32 33 34 1.7239 1.7338 1.7461 1.3797 1.4475 1.2069 1.4119 1.4406 1.0196 1.4378 1.4154 1.0183 1.321 1.414 1.4883 1.4002 1.3964 1.3925 1.0881 1.3923 1.09 1.4149 1.4027 1.4083 1.0917 1.3875 1.0886 1.3971 1.0975 1.4113 1.3987 1.0886 1.0865 1.0938 1.0979 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 19 10 10 16 13 13 16 2 9 9 10 2 2 8 5 5 7 8 8 14 9 9 15 6 6 17 1 1 11 12 12 14 4 4 5 13 13 20 13 13 21 3 3 20 17 17 19 18 18 19 3 3 3 32 32 33 2 3 5 5 5 6 6 6 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 22 22 22 22 22 22 9 22 16 25 25 16 27 27 10 10 11 11 8 12 12 7 8 8 14 23 23 15 24 24 17 18 18 11 15 15 14 26 26 5 6 6 20 28 28 21 29 29 20 21 21 19 30 30 19 31 31 32 33 34 33 34 34 94.5187 117.6203 124.0457 115.573 120.3814 124.1115 115.3581 120.5304 110.1651 110.1482 119.9266 129.9252 109.2898 128.7528 121.9574 124.7885 119.3332 115.8783 117.4477 121.7066 120.8457 118.2133 120.994 120.7927 116.7042 122.8992 120.3967 118.7398 118.3767 122.8835 119.5715 120.6129 119.8156 123.7029 124.8504 111.4466 119.9207 120.6995 119.3798 119.9639 120.7304 119.3057 112.5991 125.8987 121.5022 119.069 121.5356 119.3954 119.1475 119.2636 121.5888 110.3819 101.7304 110.3831 110.9672 111.9674 110.9674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 22 22 19 19 19 16 16 25 25 10 10 25 25 16 16 27 27 13 13 27 27 2 2 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 8 8 23 23 9 9 24 24 6 6 18 18 6 6 17 17 1 1 11 11 13 13 28 28 13 13 29 29 3 3 21 21 3 3 20 20 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 7 9 9 19 19 22 22 22 10 10 10 10 16 16 16 16 13 13 13 13 16 16 16 16 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 10 8 12 20 21 32 33 34 7 8 7 8 4 6 4 6 17 18 17 18 4 5 4 5 5 8 2 12 2 12 5 7 5 7 14 23 14 23 15 24 15 24 1 15 1 15 14 26 14 26 20 28 20 28 21 29 21 29 12 26 12 26 19 30 19 30 19 31 19 31 17 30 17 30 18 31 18 31 0.0002 0.0003 -179.9993 -179.9956 0.0066 -62.165 179.9938 62.1518 -0.0215 179.9792 179.9625 -0.0368 -0.0002 179.9954 -179.9834 0.0122 -179.8803 0.1311 0.0711 -179.9175 -0.021 179.9834 -179.9701 0.0344 -180.0 -0.0006 -0.0007 179.9989 179.9996 -0.0008 -179.9997 0.0009 -0.0001 -179.9994 -0.0006 179.9978 179.9997 -0.0018 -179.9996 0.0014 0.0008 -179.9981 179.9985 0.002 0.0001 -179.9964 0.0005 -179.9995 179.9995 -0.0005 -179.9846 0.016 0.0042 -179.9951 179.9856 -0.018 -0.0025 179.9939 -179.9985 0.0015 -0.002 179.998 -0.0027 179.9993 179.9966 -0.0013 -0.0006 179.9986 -179.9971 0.0021 -179.9983 -0.0004 -0.0004 179.9976 179.9997 0.0005 0.0021 -179.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10224 LenP2D= 31820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.16D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01063 0.01154 0.01192 0.01339 0.01346 0.01417 0.01466 0.01488 0.01534 0.01645 0.01741 0.01846 0.01951 0.01961 0.01965 0.02011 0.02051 0.02052 0.02080 0.02091 0.02093 0.02096 0.02097 0.02117 0.02139 0.02151 0.02155 0.02164 0.05336 0.09366 0.09974 0.10596 0.14823 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16008 0.16043 0.16187 0.16545 0.17805 0.22006 0.22162 0.22485 0.22975 0.23327 0.23984 0.24270 0.24888 0.24999 0.25000 0.25000 0.25029 0.25445 0.25664 0.27167 0.31235 0.32175 0.33646 0.33861 0.33997 0.34380 0.34510 0.34632 0.34832 0.34967 0.35016 0.35047 0.35295 0.36260 0.39054 0.39059 0.39440 0.40999 0.41373 0.42248 0.42807 0.43132 0.44074 0.44360 0.44501 0.44611 0.44944 0.45576 0.45775 0.46384 0.47065 0.50855 0.51504 0.54422 0.59757 0.93877 RFO step: Lambda=-2.78114857D-07. 1 2 0.00048640 0.00000015 0.00000008 0.00000005 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 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 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 3.44446 3.46262 3.41013 2.65521 2.76718 2.37226 2.65317 2.69450 1.92928 2.69942 2.64992 1.93137 2.54225 2.69472 2.78312 2.68199 2.66830 2.64810 2.07000 2.66302 2.06719 2.68877 2.67703 2.67821 2.06627 2.65216 2.07528 2.66962 2.06197 2.67831 2.67460 2.06705 2.06731 2.09302 2.07849 2.09302 1.61504 2.04698 2.21617 2.00496 2.06206 2.21915 1.99471 2.06933 1.88853 1.93936 2.08789 2.25594 1.91741 2.24669 2.11909 2.13905 2.07969 2.06445 2.06227 2.13691 2.08401 2.07400 2.11647 2.09271 2.04459 2.15923 2.07936 2.07442 2.06928 2.13948 2.08364 2.10525 2.09429 2.15991 2.18368 1.93959 2.10888 2.09579 2.07851 2.09462 2.08518 2.10338 2.01380 2.18251 2.08688 2.09327 2.11568 2.07423 2.10336 2.06767 2.11216 1.94340 1.83556 1.94340 1.91424 1.91161 1.91424 0.00003 -0.00003 3.14157 -3.14159 0.00000 -1.06947 -3.14158 1.06950 -0.00052 3.14115 3.14120 -0.00032 -0.00058 -3.14158 3.14088 -0.00012 -3.14150 0.00011 0.00013 -3.14144 0.00018 3.14117 -3.14146 -0.00047 -3.14153 -0.00002 0.00003 -3.14158 -3.14157 0.00001 3.14151 -0.00001 -0.00008 3.14159 -0.00002 3.14154 3.14157 -0.00006 3.14159 -0.00001 0.00001 -3.14159 3.14159 0.00001 0.00003 -3.14154 -0.00002 3.14158 3.14158 0.00000 -3.14157 0.00002 0.00001 -3.14159 3.14157 -0.00001 -0.00001 -3.14158 -3.14157 0.00002 0.00001 3.14159 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 -0.00001 -0.00001 0.00009 0.00002 0.00000 0.00011 -0.00009 0.00005 0.00001 -0.00007 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00008 0.00006 -0.00001 0.00005 -0.00009 0.00000 0.00001 0.00004 0.00005 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00014 0.00004 0.00001 -0.00005 0.00005 0.00000 -0.00005 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00009 -0.00007 -0.00004 0.00004 0.00001 0.00007 -0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00006 0.00004 -0.00009 0.00006 -0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00073 0.00031 0.00007 0.00004 0.00004 -0.00014 0.00009 -0.00001 -0.00008 0.00003 0.00000 -0.00007 0.00009 0.00010 -0.00005 0.00012 0.00006 0.00010 -0.00006 0.00003 0.00007 0.00001 0.00012 0.00005 -0.00002 0.00006 0.00007 -0.00003 0.00002 0.00009 0.00005 0.00004 0.00009 0.00000 0.00009 0.00008 -0.00013 0.00010 -0.00001 -0.00010 0.00021 -0.00005 -0.00016 0.00021 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00050 0.00004 -0.00001 0.00000 0.00006 -0.00007 0.00007 0.00004 -0.00015 -0.00007 0.00001 0.00004 0.00004 -0.00008 -0.00014 0.00004 -0.00009 0.00004 -0.00013 -0.00002 -0.00004 0.00007 0.00002 0.00002 -0.00007 -0.00001 -0.00001 -0.00003 0.00000 -0.00013 0.00000 0.00005 -0.00001 0.00000 -0.00001 -0.00012 -0.00038 0.00011 0.00011 -0.00022 -0.00008 0.00017 -0.00009 -0.00005 0.00002 0.00011 -0.00013 0.00010 0.00014 -0.00025 -0.00008 0.00003 0.00005 0.00015 -0.00006 -0.00010 0.00008 -0.00002 -0.00006 0.00011 -0.00002 -0.00009 0.00016 0.00010 -0.00026 0.00016 -0.00005 -0.00010 -0.00006 -0.00004 0.00010 0.00001 -0.00006 0.00005 0.00006 0.00009 -0.00016 0.00016 -0.00013 -0.00003 0.00006 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00007 0.00013 -0.00007 0.00008 -0.00014 0.00008 0.00000 0.00000 0.00000 0.00001 0.00001 0.00013 -0.00001 -0.00015 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00008 -0.00003 -0.00009 -0.00001 -0.00001 0.00001 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-0.00013 0.00028 0.00019 -0.00047 0.00028 -0.00011 -0.00016 -0.00009 0.00007 0.00002 0.00007 -0.00009 0.00002 0.00003 0.00019 -0.00022 0.00023 -0.00011 -0.00012 0.00008 -0.00002 -0.00006 0.00007 -0.00007 0.00000 -0.00005 0.00010 -0.00005 0.00009 -0.00017 0.00009 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00013 -0.00001 -0.00016 0.00000 0.00000 -0.00002 -0.00003 0.00017 -0.00033 0.00020 -0.00030 -0.00001 -0.00002 0.00004 0.00004 -0.00025 0.00026 -0.00031 0.00020 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44439 3.46239 3.41048 2.65527 2.76722 2.37237 2.65296 2.69466 1.92931 2.69920 2.64988 1.93138 2.54223 2.69485 2.78313 2.68180 2.66845 2.64808 2.07015 2.66282 2.06719 2.68880 2.67710 2.67836 2.06635 2.65208 2.07533 2.66968 2.06192 2.67833 2.67457 2.06710 2.06739 2.09310 2.07849 2.09310 1.61500 2.04647 2.21638 2.00506 2.06174 2.21928 1.99483 2.06907 1.88869 1.93937 2.08799 2.25583 1.91732 2.24709 2.11877 2.13894 2.07984 2.06440 2.06258 2.13677 2.08383 2.07410 2.11651 2.09258 2.04464 2.15931 2.07923 2.07470 2.06947 2.13901 2.08392 2.10514 2.09413 2.15982 2.18375 1.93961 2.10896 2.09570 2.07853 2.09465 2.08537 2.10316 2.01402 2.18241 2.08676 2.09335 2.11566 2.07417 2.10343 2.06760 2.11216 1.94336 1.83566 1.94336 1.91433 1.91144 1.91433 0.00003 -0.00004 3.14157 -3.14158 0.00001 -1.06934 -3.14159 1.06935 -0.00052 3.14115 3.14118 -0.00034 -0.00041 3.14128 3.14107 -0.00042 -3.14151 0.00010 0.00018 -3.14140 -0.00007 3.14143 3.14142 -0.00027 -3.14155 -0.00002 0.00003 -3.14158 -3.14157 0.00001 3.14152 0.00000 -0.00007 -3.14159 -0.00002 3.14153 3.14156 -0.00006 3.14159 -0.00001 0.00001 -3.14159 3.14159 0.00002 0.00003 -3.14154 -0.00002 3.14158 3.14158 0.00000 -3.14157 0.00002 0.00001 -3.14159 3.14157 -0.00001 0.00000 -3.14159 -3.14157 0.00002 0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000030 0.001894 0.000486 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.715291e-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 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 22 22 22 14 7 9 19 22 16 10 16 25 13 16 27 10 9 10 11 12 14 23 15 24 17 18 15 26 20 28 21 29 20 21 30 31 32 33 34 1.8227 1.8323 1.8046 1.4051 1.4643 1.2553 1.404 1.4259 1.0209 1.4285 1.4023 1.022 1.3453 1.426 1.4728 1.4192 1.412 1.4013 1.0954 1.4092 1.0939 1.4228 1.4166 1.4172 1.0934 1.4035 1.0982 1.4127 1.0911 1.4173 1.4153 1.0938 1.094 1.1076 1.0999 1.1076 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 19 10 10 16 13 13 16 2 9 9 10 2 2 8 5 5 7 8 8 14 9 9 15 6 6 17 1 1 11 12 12 14 4 4 5 13 13 20 13 13 21 3 3 20 17 17 19 18 18 19 3 3 3 32 32 33 2 3 5 5 5 6 6 6 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 22 22 22 22 22 22 9 22 16 25 25 16 27 27 10 10 11 11 8 12 12 7 8 8 14 23 23 15 24 24 17 18 18 11 15 15 14 26 26 5 6 6 20 28 28 21 29 29 20 21 21 19 30 30 19 31 31 32 33 34 33 34 34 92.5348 117.2834 126.9772 114.8755 118.1474 127.1481 114.2883 118.5636 108.2045 111.117 119.6274 129.2556 109.8596 128.7257 121.4147 122.5583 119.1576 118.2841 118.1592 122.4359 119.4049 118.8316 121.2647 119.9037 117.1464 123.7149 119.1387 118.8554 118.5612 122.5834 119.3838 120.6222 119.9941 123.7538 125.1159 111.1302 120.83 120.0799 119.0901 120.0131 119.4721 120.5148 115.382 125.0488 119.5692 119.9355 121.2197 118.8448 120.5136 118.4688 121.0176 111.3489 105.17 111.3488 109.6781 109.5273 109.6781 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 7 7 22 22 19 19 19 16 16 25 25 10 10 25 25 16 16 27 27 13 13 27 27 2 2 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 8 8 23 23 9 9 24 24 6 6 18 18 6 6 17 17 1 1 11 11 13 13 28 28 13 13 29 29 3 3 21 21 3 3 20 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 7 9 9 19 19 22 22 22 10 10 10 10 16 16 16 16 13 13 13 13 16 16 16 16 10 10 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 10 8 12 20 21 32 33 34 7 8 7 8 4 6 4 6 17 18 17 18 4 5 4 5 5 8 2 12 2 12 5 7 5 7 14 23 14 23 15 24 15 24 1 15 1 15 14 26 14 26 20 28 20 28 21 29 21 29 12 26 12 26 19 30 19 30 19 31 19 31 17 30 17 30 18 31 18 0.0015 -0.0018 179.9989 -179.9998 0.0 -61.2763 -179.9992 61.2779 -0.0299 179.9746 179.9775 -0.0181 -0.0334 180.0006 179.9591 -0.007 -179.9947 0.0064 0.0076 -179.9913 0.0102 179.9757 180.0077 -0.0268 -179.9966 -0.0009 0.0015 -179.9991 -179.9987 0.0007 179.9954 -0.0004 -0.0044 -180.0001 -0.0013 179.9967 179.9984 -0.0036 179.9997 -0.0006 0.0004 -179.9998 179.9997 0.0008 0.0017 -179.9972 -0.0009 179.9996 179.9993 -0.0002 -179.9985 0.0014 0.0005 -179.9997 179.9986 -0.0007 -0.0003 -179.9996 -179.9986 0.0009 0.0003 179.9998 -0.0003 179.9998 179.9998 -0.0001 -0.0001 -179.9997 179.9992 -0.0004 179.9998 -0.0003 0.0 179.9999 -179.9995 0.0 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6973999999998 AuxInfo=1/0/N:22,15,17,18,20,21,12,11,14,13,19,8,9,10,16,1,6,5,7,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;;s2s8;s5s7s8;s8;s9;s6;s1s11;s12s14;s4s5s6;s13;s13;s3;s17s19;s18s19;s3;s11;s12;s5;s15;s6;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198077 0.000000 12.899842 11.017904 0.000000 7.936556 4.510722 6.510036 0.000000 5.636816 3.897357 7.869854 2.336979 0.000000 7.444505 6.035769 5.585717 2.326375 2.360048 0.000000 6.357378 1.733782 9.293420 2.797955 2.422188 4.358055 0.000000 3.975322 2.584461 10.370655 4.384249 2.503459 4.847877 2.382531 0.000000 4.471154 1.746057 11.450057 5.152225 3.695718 6.049915 2.555722 1.414034 0.000000 5.302929 2.516010 9.071813 2.905507 1.411899 3.706928 1.321050 1.488295 2.379978 0.000000 2.686866 3.926935 10.767187 5.306712 3.082573 5.185042 3.728320 1.400153 2.436266 2.617291 0.000000 3.991983 2.837399 12.770038 6.538341 4.935677 7.292819 3.941686 2.457526 1.396351 3.711150 2.851775 0.000000 8.853737 7.182627 4.152451 2.918191 3.736480 1.437768 5.456904 6.239626 7.383035 5.008794 6.622653 8.665406 0.000000 1.723859 4.475889 12.149460 6.634137 4.461755 6.571824 4.747271 2.386823 2.747482 3.825408 1.392512 2.420182 8.009577 0.000000 2.694924 4.075273 13.089135 7.178114 5.240054 7.512696 4.856695 2.803148 2.393041 4.272711 2.460053 1.392336 8.937906 1.408300 0.000000 7.046755 4.681794 6.553069 1.206862 1.440640 1.415376 2.974160 3.859271 4.898761 2.519213 4.522734 6.220361 2.520501 5.902165 6.641454 0.000000 9.348457 8.439577 3.608869 4.314415 4.769909 2.428438 6.736258 7.222214 8.465625 6.134569 7.382468 9.678410 1.414859 8.732596 9.792951 3.762279 0.000000 9.869841 7.304332 3.715717 2.794650 4.410773 2.495144 5.584074 6.850082 7.821175 5.465096 7.464206 9.175387 1.402733 8.854520 9.634750 2.993438 2.444976 0.000000 11.573766 9.681917 1.379651 5.186718 6.490309 4.215363 7.952164 8.991006 10.076116 7.696913 9.400003 11.392146 2.778952 10.785110 11.712004 5.177714 2.412440 2.410775 0.000000 10.730719 9.608600 2.322028 5.276162 6.070080 3.710033 7.882357 8.550932 9.756324 7.397630 8.760427 11.000912 2.425976 10.115729 11.159548 4.939982 1.387493 2.816711 1.411337 0.000000 11.197662 8.634057 2.474456 4.131148 5.799665 3.761280 6.929030 8.246885 9.209897 6.859654 8.838271 10.568722 2.424267 10.230237 11.029534 4.389168 2.816422 1.397078 1.398731 2.451808 0.000000 13.923426 11.456683 1.447530 6.979788 8.649806 6.495910 9.771127 11.114171 12.083337 9.734286 11.654459 13.443498 5.071163 13.046525 13.888083 7.254903 4.826250 4.269825 2.418784 3.661846 2.874782 0.000000 2.838608 4.758949 10.129954 5.207605 2.872374 4.617920 4.210023 2.178448 3.434559 2.935104 1.088052 3.939653 6.039230 2.162554 3.442686 4.239623 6.638747 7.031266 8.785361 8.026123 8.362971 11.109827 0.000000 4.858321 3.080384 13.611238 7.248863 5.856150 8.214236 4.517369 3.446318 2.169185 4.547140 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12.880430 6.634532 4.936699 7.256631 4.032910 2.475108 1.412002 3.728342 2.863719 0.000000 8.716798 7.310724 4.241867 2.989106 3.717034 1.428473 5.496554 6.191238 7.392636 5.018666 6.503399 8.653682 0.000000 1.822732 4.573894 12.087702 6.684713 4.447735 6.468117 4.823933 2.419727 2.785509 3.836645 1.401316 2.440150 7.889653 0.000000 2.793036 4.165767 13.108284 7.259906 5.238032 7.443374 4.951584 2.834891 2.428729 4.293071 2.472108 1.409207 8.870916 1.417248 0.000000 7.059281 4.782899 6.670042 1.255347 1.425870 1.402278 2.985641 3.841535 4.923049 2.532312 4.479017 6.242093 2.534993 5.872406 6.642144 0.000000 9.091333 8.536846 3.684654 4.390316 4.733755 2.433043 6.757269 7.124676 8.422833 6.113483 7.193692 9.598153 1.422836 8.526060 9.642197 3.772947 0.000000 9.845150 7.544734 3.774271 2.909687 4.455300 2.508744 5.717709 6.903459 7.948812 5.567052 7.445689 9.292829 1.416621 8.846951 9.692863 3.062188 2.448303 0.000000 11.428022 9.940009 1.405077 5.342745 6.542498 4.266575 8.107684 9.022205 10.187574 7.799264 9.328466 11.475518 2.839930 10.705712 11.709944 5.270987 2.442067 2.455469 0.000000 10.471645 9.764420 2.385418 5.386159 6.063652 3.733301 7.953795 8.489972 9.760476 7.418029 8.595233 10.965080 2.457837 9.929521 11.039762 4.982624 1.403463 2.832072 1.417299 0.000000 11.138220 8.915986 2.502297 4.268843 5.853115 3.784070 7.097003 8.310961 9.360703 6.979737 8.812883 10.705420 2.450429 10.212469 11.090576 4.471448 2.816133 1.412704 1.415338 2.447794 0.000000 13.831768 11.767907 1.464331 7.128056 8.722073 6.555090 9.961532 11.191082 12.253329 9.871714 11.630230 13.596083 5.140752 13.022807 13.951619 7.357346 4.891206 4.304912 2.450467 3.724147 2.892629 0.000000 2.891003 4.859317 10.015822 5.226363 2.860345 4.492889 4.259605 2.209488 3.469372 2.946624 1.095399 3.958515 5.881435 2.161224 3.452340 4.185578 6.405884 6.963727 8.652431 7.807610 8.276564 11.019099 0.000000 4.965479 3.144401 13.779087 7.373317 5.872311 8.204543 4.627724 3.470715 2.189444 4.579652 3.957607 1.093909 9.578328 3.433450 2.172454 7.111890 10.580592 10.129064 12.376951 11.931330 11.539599 14.431661 5.052283 0.000000 5.003872 4.620600 8.086022 3.250360 1.020933 2.447209 3.283969 2.576265 3.966213 2.054121 2.633884 5.018602 3.870012 4.020929 5.037789 2.109231 4.617371 4.868269 6.695493 6.008365 6.207420 9.002160 2.112938 6.043019 0.000000 2.909739 5.076321 14.150778 8.353230 6.315967 8.492109 6.007662 3.928067 3.427882 5.385985 3.452188 2.179722 9.920582 2.180262 1.093423 7.725961 10.645840 10.771074 12.756324 12.047406 12.164941 15.018270 4.336540 2.511541 6.066651 0.000000 6.690865 6.401263 6.099151 3.245278 2.443515 1.022039 4.762320 4.671626 6.024811 3.843169 4.673597 7.130321 2.070299 6.013737 7.123308 2.093192 2.520356 3.375793 4.743888 3.921684 4.520700 7.141429 3.917189 8.142190 2.116243 8.125786 0.000000 8.423049 8.647204 4.547036 4.906015 4.709954 2.644552 6.947258 6.932741 8.301308 6.113709 6.787917 9.372807 2.190160 8.051366 9.259845 4.045545 1.098190 3.446381 3.432343 2.162039 3.914288 5.851093 5.893726 10.401477 4.358552 10.213670 2.281652 0.000000 9.807395 6.807121 4.674479 2.192909 4.190680 2.756672 5.014489 6.515630 7.417687 5.094566 7.247571 8.802707 2.172194 8.637939 9.346883 2.769820 3.436684 1.091148 3.445869 3.923207 2.179847 4.965289 6.920107 9.563390 4.810926 10.438086 3.755261 4.348262 0.000000 10.920365 10.709127 2.566250 6.427541 6.910908 4.613327 8.917690 9.276501 10.593266 8.294164 9.250916 11.744381 3.455645 10.539434 11.718057 5.932659 2.181193 3.925779 2.168193 1.093837 3.432211 4.026937 8.386972 12.741247 6.736018 12.691818 4.619839 2.504462 5.016926 0.000000 12.004900 9.271880 2.794073 4.681043 6.552349 4.663883 7.495156 8.953168 9.900236 7.558584 9.577446 11.278714 3.431198 10.978148 11.770925 5.132535 3.909947 2.160066 2.189904 3.447343 1.093972 2.591188 9.121949 12.050987 7.021743 12.857039 5.484924 5.008131 2.488316 4.345085 0.000000 13.856936 11.505992 2.133509 6.915867 8.628986 6.557303 9.725194 11.067041 12.074706 9.716698 11.578341 13.433131 5.190357 12.973274 13.848859 7.245362 5.120202 4.225949 2.773734 4.092312 2.878065 1.107578 11.021152 14.235552 8.976673 14.922791 7.213535 6.120835 4.755390 4.523327 2.384562 0.000000 14.756239 12.861174 2.048647 8.218169 9.757221 7.547900 11.051280 12.233198 13.319342 10.933365 12.625555 14.652394 6.122314 14.011370 14.973760 8.410333 5.715925 5.372836 3.328590 4.433911 3.965482 1.099889 11.976044 15.501473 9.992326 16.033341 8.071926 6.595673 6.062122 4.496838 3.684976 1.804693 0.000000 13.857604 11.506091 2.133507 6.915979 8.629114 6.557304 9.725203 11.067359 12.074996 9.716857 11.578799 13.433518 5.190366 12.973809 13.849358 7.245390 5.120208 4.225966 2.773743 4.092316 2.878085 1.107578 11.021650 14.235916 8.976862 14.923343 7.213499 6.120840 4.755405 4.523326 2.384589 1.809293 1.804693 0.000000 0.5142815 0.0775909 0.0674489 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= 237 237 237 238 238 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 68392 LenC2= 10180 LenP2D= 31641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.35D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 238 238 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1749.87280456572 -1749.75528477528 0.117519790434 -1750.11558712945 -0.360302354165 -1750.12997525786 -0.014388128411 -1750.26973481012 -0.139759552255 -1750.28013515259 -0.010400342479 -1750.28389074650 -0.003755593907 -1750.28426901944 -0.000378272935 -1750.28431978395 -0.000050764511 -1750.28432412925 -0.000004345302 -1750.28441468274 -0.000090553487 -1750.28441909760 -0.000004414864 -1750.28441817827 0.000000919335 -1750.28441931983 -0.000001141565 -1750.28441933620 -0.000000016366 -1750.28441933702 -0.000000000819 -1750.28441933716 -0.000000000138 -1750.28441933711 0.000000000042 -1750.28441933713 -0.000000000018 -1750.28441934 19 1.744778383826e+03 -7.767033698435e+03 2.448143720446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. 3.45329173e-01 -1.13338006e+00 -1.74857713e-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 17 16 8 8 7 7 7 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 0.014070221 -0.044832882 -0.000015615 0.015949794 0.041792616 0.000021850 -0.010383466 -0.004923810 0.000006635 -0.013440455 0.065933032 0.000050525 -0.000851085 0.011111791 0.000004376 -0.001499235 0.010649955 0.000020735 -0.028811654 0.007208950 -0.000003844 -0.017930682 0.005312363 -0.000001478 0.002264944 -0.009800696 -0.000005961 0.007476197 -0.029403690 -0.000011214 -0.002702384 0.000434999 -0.000001118 0.006926509 0.006345632 0.000004873 0.019385562 -0.006596031 -0.000008616 -0.008091222 0.021291989 0.000010465 0.007733423 -0.001218810 -0.000000761 0.017857255 -0.073844604 -0.000060285 0.004183062 -0.000361166 -0.000005296 0.007783615 0.014807645 -0.000030321 -0.003179481 -0.011815139 0.000018666 0.000565169 -0.000153456 -0.000001976 -0.004546364 0.001445180 0.000003093 -0.008143322 -0.011189215 0.000018773 -0.001451744 -0.005112465 -0.000001789 0.002585148 0.001370269 0.000000487 -0.001517067 -0.000490833 0.000002518 0.001236187 -0.000866360 -0.000000253 0.002206268 -0.001542062 0.000001732 0.003709583 -0.004893028 0.000005698 -0.001773920 -0.005974883 0.000009025 -0.002869121 -0.001599809 0.000003048 -0.002195374 0.004235383 -0.000005393 -0.000142677 0.007709928 0.005253137 -0.004259007 0.007272456 -0.000008074 -0.000144678 0.007696751 -0.005273641 0.073844604 0.013753850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1750.30261768051 -1750.30265274094 -0.000035060434 -1750.30264485115 0.000007889789 -1750.30264411479 0.000000736359 -1750.30264550425 -0.000001389453 -1750.30264859672 -0.000003092471 -1750.30264933366 -0.000000736939 -1750.30264934732 -0.000000013659 -1750.30264934799 -0.000000000673 -1750.30264934804 -0.000000000050 -1750.30264934814 -0.000000000098 -1750.30264935 11 1.743711989104e+03 -7.721701578119e+03 2.426005323138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720665 -88.136458 -18.791995 -18.745344 -14.064347 -14.053859 -14.032251 -10.047755 -10.003605 -9.990213 -9.965432 -9.963460 -9.956906 -9.956620 -9.953147 -9.950722 -9.947120 -9.945783 -9.916993 -9.909297 -9.908649 -9.904309 -9.199657 -7.736447 -7.025523 -7.011579 -7.011334 -5.759768 -5.754548 -5.746148 -0.980142 -0.967158 -0.908951 -0.879747 -0.850237 -0.829724 -0.783388 -0.775240 -0.729762 -0.714718 -0.693457 -0.685409 -0.668499 -0.639798 -0.611726 -0.598857 -0.575837 -0.563488 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22402 0.97469 1.01020 1.08882 0.93008 1.80230 1.78255 1.80262 0.22727 0.22886 0.22785 0.91840 0.66640 0.91599 0.94702 0.57952 0.98076 0.74115 1.22717 0.97987 1.00553 1.11315 0.85537 1.78725 1.79575 1.80957 0.21247 0.21085 0.20904 0.55829 0.67086 0.84275 0.27505 0.44569 0.87955 1.13233 0.85936 0.94513 0.90167 0.99512 1.11904 1.31487 0.20837 0.30879 0.48189 1.13253 0.85915 0.97776 0.85434 1.28965 1.03859 1.05177 0.40544 0.21769 0.38754 1.15909 0.83119 0.81852 0.74283 0.95450 0.97465 1.20177 0.15310 0.15767 0.49633 1.15909 0.83119 0.81744 0.75114 0.96578 0.96770 1.19531 0.18001 0.13940 0.49887 1.16027 0.82973 0.91718 0.94113 0.87076 0.97927 0.90550 0.21951 0.17331 0.33258 1.17430 0.81384 0.74973 0.44388 0.88904 0.91355 0.82252 -0.09923 -0.32197 0.22228 1.17438 0.81384 0.73629 0.73464 0.94148 0.85167 0.80254 0.05124 0.02236 0.27872 1.17436 0.81404 0.77366 0.23582 0.86602 0.86950 0.82954 0.02109 -0.00788 0.19312 1.17433 0.81401 0.74759 0.53436 0.91805 0.92068 0.79032 0.08370 0.06287 0.23785 1.17437 0.81411 0.75252 0.53716 0.92475 0.92397 0.76844 0.06456 0.05547 0.22266 1.17436 0.81413 0.76237 0.30456 0.79537 0.95321 0.83048 -0.10795 -0.22374 0.20360 1.17448 0.81397 0.74722 0.65594 0.94084 0.76075 0.83492 -0.01381 -0.03652 0.24987 1.17440 0.81410 0.75605 0.52007 0.93943 0.90400 0.76664 0.13173 -0.01193 0.22720 1.17445 0.81437 0.79005 0.12575 0.83671 0.86494 0.79696 0.13173 0.04294 0.14869 1.17434 0.81412 0.74624 0.54999 0.92215 0.90992 0.79546 0.14208 0.11299 0.27062 1.17434 0.81404 0.74923 0.57324 0.91899 0.94141 0.76484 0.03406 0.13420 0.23226 1.17446 0.81405 0.77479 0.31347 0.75818 0.95766 0.81704 -0.03350 -0.09789 0.20411 1.17435 0.81412 0.75029 0.53819 0.91784 0.92551 0.78352 0.05061 0.13419 0.24279 1.17432 0.81409 0.74581 0.54236 0.92015 0.92022 0.79498 0.03807 0.10690 0.28667 1.17435 0.81432 0.74818 0.68738 0.88675 0.78354 0.96479 0.18380 0.10613 0.18868 0.51304 0.25784 0.51233 0.23315 0.49963 0.20181 0.51012 0.22632 0.50061 0.21186 0.51588 0.26834 0.50527 0.19065 0.51158 0.23731 0.51514 0.24267 0.51167 0.26633 0.51308 0.24277 0.51167 0.26633 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 Cl S O O N N N 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 -0.051191 0.380639 -0.266573 -0.214460 -0.489662 -0.505919 -0.329252 0.392065 -0.407165 0.230756 -0.283751 -0.238002 0.493613 -0.127655 -0.221684 0.273409 -0.437897 -0.336615 0.317642 -0.331410 -0.343569 -0.537913 0.229118 0.254523 0.298556 0.263559 0.287534 0.215774 0.304075 0.251112 0.242191 0.222000 0.244152 0.222001 0.00000 2.84866518e-01 -1.19687350e+00 2.28613568e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7241 -3.0421 0.0006 3.1271 -108.3965 -145.6778 -147.7549 -4.2307 -0.0011 0.0103 25.5466 -11.7347 -13.8118 -4.2307 -0.0011 0.0103 -183.8632 -17.8738 0.0893 -99.9331 157.4550 0.0535 -60.2851 4.2169 0.0270 0.0120 -13978.1867 -2504.5664 -164.8260 -208.6817 -0.7655 280.4574 0.6744 -0.8123 0.6416 -3210.1287 -2984.4483 -461.3885 0.2562 -0.2754 45.4913 0 -1750.3026493 8.137E-9 5.795E-5 18.9932461,-8.7244949,-10.2687512,-3.1453907,-0.0008251,0.0076418 C01 [X(C15H12Cl1N3O2S1)] 0.2848665 -1.1968735 0.0002286 @ 0.000006682 0.000019395 -0.000000117 -0.000072428 0.000078724 0.000000653 -0.000048650 -0.000053052 0.000000273 -0.000002911 0.000108148 -0.000030044 0.000141715 0.000131436 -0.000016305 -0.000113661 0.000029527 -0.000015942 -0.000005162 -0.000010167 -0.000001107 -0.000000991 -0.000105514 0.000000402 0.000032658 0.000059861 0.000000134 -0.000053687 -0.000084901 -0.000004188 0.000071890 0.000208482 -0.000000089 0.000061054 -0.000144730 0.000000212 0.000134583 -0.000043651 -0.000003533 -0.000027817 -0.000191370 0.000000043 -0.000064633 0.000193924 -0.000000280 -0.000043986 -0.000170012 0.000075205 -0.000077458 0.000011738 -0.000000563 0.000017107 0.000020650 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AuxInfo=1/0/N:22,15,17,18,20,21,12,11,14,13,19,8,9,10,16,1,6,5,7,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;;s2s8;s5s7s8;s8;s9;s6;s1s11;s12s14;s4s5s6;s13;s13;s3;s17s19;s18s19;s3;s11;s12;s5;s15;s6;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000184553 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12ClN3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6973999999998 0 1 AuxInfo=1/0/N:22,15,17,18,20,21,12,11,14,13,19,8,9,10,16,1,6,5,7,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;;s2s8;s5s7s8;s8;s9;s6;s1s11;s12s14;s4s5s6;s13;s13;s3;s17s19;s18s19;s3;s11;s12;s5;s15;s6;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19518.inp" -scrdir="/scratch/" chk=000184553-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 000184553 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 16 16 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 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 (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| 0.000281 0.000068 0.013601 0.004118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247674e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1801.6816062282 260 600 260 86 86 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 34 34 34 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 0 321.6973999999998 AuxInfo=1/0/N:22,15,17,18,20,21,12,11,14,13,19,8,9,10,16,1,6,5,7,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;;s2s8;s5s7s8;s8;s9;s6;s1s11;s12s14;s4s5s6;s13;s13;s3;s17s19;s18s19;s3;s11;s12;s5;s15;s6;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.394730 0.000000 12.759387 11.307459 0.000000 8.037921 4.647203 6.683479 0.000000 5.689111 3.961851 7.947556 2.366031 0.000000 7.357114 6.110242 5.666102 2.359554 2.332607 0.000000 6.517819 1.832342 9.476408 2.833477 2.411220 4.351044 0.000000 4.100756 2.652969 10.427127 4.428634 2.480949 4.785837 2.420025 0.000000 4.608138 1.804563 11.589644 5.239202 3.696834 6.028719 2.628003 1.425984 0.000000 5.397088 2.589890 9.200346 2.968895 1.403996 3.688969 1.345302 1.472761 2.390755 0.000000 2.784130 4.012664 10.716513 5.336421 3.057524 5.078288 3.776891 1.419247 2.459405 2.613155 0.000000 4.108950 2.904871 12.880429 6.634532 4.936699 7.256631 4.032910 2.475108 1.412002 3.728341 2.863719 0.000000 8.716798 7.310725 4.241867 2.989105 3.717034 1.428473 5.496554 6.191237 7.392636 5.018665 6.503399 8.653682 0.000000 1.822732 4.573894 12.087702 6.684713 4.447735 6.468117 4.823933 2.419728 2.785509 3.836644 1.401316 2.440150 7.889653 0.000000 2.793035 4.165767 13.108284 7.259906 5.238032 7.443374 4.951585 2.834891 2.428729 4.293071 2.472108 1.409207 8.870916 1.417248 0.000000 7.059281 4.782899 6.670042 1.255347 1.425870 1.402277 2.985640 3.841534 4.923049 2.532312 4.479017 6.242093 2.534993 5.872406 6.642144 0.000000 9.091333 8.536846 3.684654 4.390316 4.733755 2.433043 6.757268 7.124676 8.422833 6.113483 7.193692 9.598152 1.422836 8.526060 9.642197 3.772947 0.000000 9.845150 7.544735 3.774271 2.909686 4.455300 2.508745 5.717708 6.903459 7.948812 5.567052 7.445689 9.292829 1.416621 8.846951 9.692863 3.062188 2.448303 0.000000 11.428023 9.940009 1.405076 5.342745 6.542499 4.266576 8.107684 9.022205 10.187575 7.799264 9.328467 11.475519 2.839931 10.705713 11.709945 5.270988 2.442067 2.455469 0.000000 10.471645 9.764421 2.385418 5.386158 6.063651 3.733301 7.953795 8.489972 9.760476 7.418028 8.595233 10.965080 2.457837 9.929521 11.039762 4.982624 1.403463 2.832072 1.417299 0.000000 11.138220 8.915987 2.502297 4.268842 5.853115 3.784070 7.097003 8.310961 9.360703 6.979738 8.812883 10.705420 2.450429 10.212469 11.090576 4.471449 2.816133 1.412704 1.415338 2.447793 0.000000 13.831768 11.767907 1.464331 7.128055 8.722072 6.555090 9.961531 11.191081 12.253329 9.871714 11.630230 13.596083 5.140752 13.022807 13.951618 7.357346 4.891206 4.304912 2.450466 3.724147 2.892629 0.000000 2.891003 4.859317 10.015822 5.226363 2.860345 4.492889 4.259605 2.209488 3.469372 2.946624 1.095399 3.958515 5.881435 2.161224 3.452340 4.185578 6.405884 6.963727 8.652431 7.807610 8.276564 11.019099 0.000000 4.965480 3.144401 13.779087 7.373317 5.872311 8.204542 4.627724 3.470715 2.189444 4.579652 3.957607 1.093910 9.578328 3.433451 2.172455 7.111889 10.580592 10.129064 12.376951 11.931330 11.539599 14.431661 5.052283 0.000000 5.003871 4.620600 8.086022 3.250360 1.020933 2.447209 3.283969 2.576265 3.966212 2.054120 2.633884 5.018601 3.870012 4.020928 5.037789 2.109231 4.617372 4.868269 6.695494 6.008365 6.207420 9.002161 2.112938 6.043018 0.000000 2.909739 5.076320 14.150778 8.353231 6.315967 8.492109 6.007662 3.928067 3.427881 5.385984 3.452188 2.179722 9.920582 2.180262 1.093423 7.725961 10.645840 10.771074 12.756324 12.047406 12.164941 15.018270 4.336540 2.511541 6.066651 0.000000 6.690865 6.401264 6.099151 3.245279 2.443516 1.022039 4.762321 4.671626 6.024812 3.843169 4.673598 7.130322 2.070299 6.013737 7.123308 2.093193 2.520356 3.375794 4.743888 3.921684 4.520700 7.141428 3.917189 8.142190 2.116244 8.125786 0.000000 8.423049 8.647205 4.547036 4.906014 4.709954 2.644552 6.947259 6.932741 8.301308 6.113708 6.787917 9.372806 2.190160 8.051366 9.259845 4.045545 1.098190 3.446382 3.432344 2.162039 3.914288 5.851094 5.893726 10.401477 4.358553 10.213670 2.281652 0.000000 9.807396 6.807122 4.674479 2.192909 4.190680 2.756672 5.014489 6.515630 7.417688 5.094566 7.247571 8.802707 2.172195 8.637940 9.346883 2.769821 3.436684 1.091148 3.445869 3.923207 2.179847 4.965289 6.920108 9.563390 4.810927 10.438086 3.755262 4.348262 0.000000 10.920366 10.709127 2.566250 6.427541 6.910908 4.613327 8.917691 9.276501 10.593267 8.294164 9.250916 11.744381 3.455646 10.539434 11.718057 5.932660 2.181193 3.925779 2.168192 1.093837 3.432210 4.026936 8.386973 12.741248 6.736019 12.691818 4.619839 2.504463 5.016926 0.000000 12.004900 9.271880 2.794073 4.681042 6.552349 4.663883 7.495156 8.953167 9.900236 7.558583 9.577446 11.278713 3.431198 10.978148 11.770925 5.132535 3.909947 2.160066 2.189905 3.447343 1.093972 2.591188 9.121949 12.050987 7.021743 12.857039 5.484923 5.008131 2.488315 4.345085 0.000000 13.856937 11.505993 2.133509 6.915867 8.628986 6.557304 9.725195 11.067041 12.074706 9.716698 11.578342 13.433131 5.190357 12.973275 13.848859 7.245363 5.120202 4.225950 2.773734 4.092313 2.878065 1.107578 11.021153 14.235552 8.976674 14.922791 7.213535 6.120836 4.755390 4.523327 2.384563 0.000000 14.756239 12.861174 2.048647 8.218168 9.757221 7.547900 11.051279 12.233197 13.319341 10.933365 12.625555 14.652394 6.122314 14.011369 14.973760 8.410332 5.715925 5.372836 3.328589 4.433911 3.965481 1.099888 11.976044 15.501472 9.992326 16.033341 8.071925 6.595673 6.062121 4.496837 3.684976 1.804692 0.000000 13.857604 11.506092 2.133507 6.915979 8.629114 6.557305 9.725203 11.067359 12.074997 9.716858 11.578800 13.433518 5.190367 12.973810 13.849359 7.245390 5.120208 4.225966 2.773743 4.092316 2.878085 1.107578 11.021650 14.235917 8.976862 14.923343 7.213499 6.120841 4.755405 4.523325 2.384589 1.809293 1.804691 0.000000 C15H12ClN3O2S 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 0 321.6973999999998 AuxInfo=1/0/N:22,15,17,18,20,21,12,11,14,13,19,8,9,10,16,1,6,5,7,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.1/rA:34ClSOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2;;s2s8;s5s7s8;s8;s9;s6;s1s11;s12s14;s4s5s6;s13;s13;s3;s17s19;s18s19;s3;s11;s12;s5;s15;s6;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5142815 0.0775909 0.0674489 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= 13530 NPrTT= 68392 LenC2= 10180 LenP2D= 31641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.35D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 237 238 238 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1749.90415729337 -1749.49818960903 0.405967684346 -1750.03298233520 -0.534792726173 -1750.24591568554 -0.212933350341 -1750.27974174943 -0.033826063883 -1750.29992167428 -0.020179924856 -1750.30195113950 -0.002029465217 -1750.30260556022 -0.000654420721 -1750.30268622327 -0.000080663048 -1750.30270505879 -0.000018835518 -1750.30269120520 0.000013853584 -1750.30269063058 0.000000574620 -1750.30269223379 -0.000001603213 -1750.30269540244 -0.000003168640 -1750.30269619342 -0.000000790984 -1750.30269621790 -0.000000024481 -1750.30269621958 -0.000000001683 -1750.30269621980 -0.000000000216 -1750.30269621977 0.000000000034 -1750.30269621975 0.000000000015 -1750.30269622 20 1.743711905267e+03 -7.721701583919e+03 2.426005376204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224962 IEndB= 224962 NGot= 402653184 MDV= 402512723 LenX= 402512723 LenY= 402444682 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652580 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= 630000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 7.88D+02 1.19D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 3.02D+02 4.14D+00. 102 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.11D+00 2.06D-01. 102 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 3.03D-03 8.74D-03. 89 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.41D-06 9.71D-05. 28 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.45D-10 9.33D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.58D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 527 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.013 -1.132 249.694 0.004 -0.021 86.090 615.339 1.809 591.522 0.002 -0.075 128.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3010.600S 2017-10-13T21:50:48.000+02:00 -100.72066 -88.13645 -18.79199 -18.74535 -14.06435 -14.05386 -14.03225 -10.04776 -10.00360 -9.99022 -9.96544 -9.96346 -9.95691 -9.95662 -9.95315 -9.95072 -9.94712 -9.94579 -9.91699 -9.90930 -9.90865 -9.90431 -9.19965 -7.73644 -7.02552 -7.01157 -7.01133 -5.75976 -5.75455 -5.74615 -0.98014 -0.96716 -0.90895 -0.87975 -0.85024 -0.82973 -0.78339 -0.77524 -0.72976 -0.71472 -0.69346 -0.68541 -0.66850 -0.63980 -0.61173 -0.59886 -0.57584 -0.56349 -0.53912 -0.53591 -0.52039 -0.50152 -0.48621 -0.46790 -0.45909 -0.44643 -0.42677 -0.42286 -0.42003 -0.41899 -0.41221 -0.40572 -0.39131 -0.38298 -0.37540 -0.37093 -0.36501 -0.35857 -0.35712 -0.35494 -0.34092 -0.32605 -0.32053 -0.31578 -0.29787 -0.28768 -0.28172 -0.28167 -0.26159 -0.25629 -0.24680 -0.23833 -0.23139 -0.21616 -0.20883 -0.17920 -0.09511 -0.06585 -0.05859 -0.04335 -0.04188 -0.03316 -0.01067 0.00410 0.02036 0.02333 0.04320 0.06115 0.08072 0.08694 0.09184 0.10252 0.10638 0.11757 0.12408 0.13029 0.13860 0.14385 0.15890 0.16688 0.16855 0.17506 0.17917 0.18533 0.18839 0.20046 0.20452 0.22480 0.22634 0.22982 0.23047 0.23510 0.25490 0.26366 0.26939 0.27542 0.28060 0.28476 0.29000 0.29855 0.30000 0.30161 0.30798 0.31467 0.31777 0.32812 0.33496 0.33717 0.34876 0.35137 0.35900 0.36433 0.36677 0.36769 0.36998 0.37619 0.37628 0.38208 0.38560 0.40260 0.40593 0.41010 0.41546 0.41791 0.42768 0.43100 0.43985 0.44213 0.44636 0.45607 0.47699 0.48449 0.48633 0.48697 0.48744 0.51355 0.52498 0.53309 0.54748 0.55195 0.57558 0.58901 0.59221 0.59480 0.61344 0.61898 0.62346 0.62640 0.63128 0.65216 0.65608 0.67730 0.68268 0.69429 0.70502 0.73440 0.75635 0.77143 0.77929 0.78072 0.78215 0.78373 0.80672 0.82528 0.83229 0.86058 0.89048 0.90888 0.91936 0.92495 0.94149 0.94385 0.95549 0.95986 0.99976 1.01096 1.02557 1.04219 1.04478 1.04839 1.06558 1.07761 1.09382 1.13130 1.13423 1.15321 1.16802 1.18184 1.19386 1.21745 1.25918 1.29584 1.31548 1.37914 1.38824 1.40616 1.45765 1.50006 1.70254 1.79791 5.06800 5.11052 5.16503 5.85798 5.89065 5.89335 7.40749 8.80185 22.24189 22.30221 22.40214 22.47846 22.51265 22.53003 22.54175 22.57188 22.58765 22.62276 22.65092 22.66271 22.70977 22.75525 22.77595 31.44022 31.48688 31.52833 41.54281 41.56050 191.66133 217.70513 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 Cl S O O N N N 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 -0.051159 0.380650 -0.266575 -0.214394 -0.489689 -0.505896 -0.329278 0.392012 -0.407217 0.230842 -0.283693 -0.237973 0.493512 -0.127699 -0.221689 0.273264 -0.437943 -0.336413 0.317604 -0.331395 -0.343602 -0.537892 0.229115 0.254525 0.298560 0.263565 0.287529 0.215781 0.304072 0.251109 0.242223 0.221997 0.244150 0.221997 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 Cl S O O N N N C C C C C C C C C C C C C C C -0.051159 0.380650 -0.266575 -0.214394 -0.191128 -0.218367 -0.329278 0.392012 -0.407217 0.230842 -0.054577 0.016552 0.493512 -0.127699 0.041876 0.273264 -0.222163 -0.032341 0.317604 -0.080286 -0.101379 0.150251 0.00000 -3.24748106e-01 1.18677954e+00 -4.21610749e-04 3.88013468e+02 -1.13247336e+00 2.49694116e+02 3.69656048e-03 -2.14205908e-02 8.60899142e+01 -16.7003 -0.0009 0.0009 0.0015 2.0171 5.9508 8.2987 24.4777 39.6346 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 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 -16.6879 24.4650 39.6247 53.5699 59.5582 90.4573 96.6161 100.0243 159.6525 162.1380 180.6955 192.9489 238.6963 244.2656 249.7019 297.6530 300.0026 312.1128 335.9397 346.1768 412.6217 416.3385 419.1883 422.1902 443.0507 501.2257 506.9202 520.9117 525.1114 554.3668 573.7566 582.5948 629.2321 642.4463 668.3583 696.0323 696.8788 719.7472 734.5385 753.3140 777.6196 809.4710 811.3921 826.0601 833.7518 849.6509 906.9048 935.6523 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