Gaussian 09 GINC-KIMIK2030 CBGUSER 000283958 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:16,13,14,18,11,12,10,8,9,17,7,15,6,5,4,2,3,1/E:(2,3)(5,6)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1,17.1/rA:34SO1O1O1N2NC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s8s10;s9s10;s8;s9;s1s4;s10;s5s15;s17;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6352.inp" -scrdir="/scratch/" chk=000283958.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283958 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 16 16 16 17 18 18 18 2 3 7 15 15 6 17 33 34 8 9 11 13 12 14 11 12 16 19 20 21 22 23 24 25 26 17 27 28 29 18 30 31 32 1.4535 1.4529 1.7081 1.8407 1.2025 1.3719 1.3012 1.0228 1.0209 1.4137 1.4166 1.4013 1.4879 1.3993 1.4876 1.4006 1.4022 1.4918 1.0874 1.0876 1.1098 1.1048 1.0966 1.0969 1.1071 1.1104 1.5014 1.0982 1.1013 1.1003 1.493 1.1008 1.1009 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 6 5 5 33 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 8 8 8 21 21 22 9 9 9 24 24 25 1 1 4 10 10 10 27 27 28 5 5 15 17 17 17 30 30 31 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 3 7 15 7 15 15 17 33 34 34 8 9 9 11 13 13 12 14 14 12 16 16 10 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 17 17 27 28 29 28 29 29 15 18 18 30 31 32 31 32 32 116.2363 112.4989 106.4388 112.676 104.6866 102.8166 121.9929 109.5084 117.8627 110.6767 121.1805 119.8994 118.9168 120.1506 121.87 117.9718 120.1676 121.5327 118.2887 119.4333 120.7166 119.8456 120.6524 119.6088 119.7384 120.6158 119.7327 119.6508 112.4233 111.9258 113.405 104.873 106.7827 106.8658 113.4637 111.6764 112.5718 106.5768 106.4847 105.5225 120.1859 115.5156 124.2505 113.0913 110.929 111.5646 107.0206 107.0379 106.8651 115.4137 129.3277 115.2423 111.2537 112.5314 111.3822 106.9168 108.2985 106.1802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 3 3 7 7 17 17 6 6 5 1 1 9 9 1 1 8 8 7 7 13 13 7 7 7 11 11 11 7 7 14 14 7 7 7 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 1 1 4 4 5 5 5 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 17 7 7 7 7 7 7 15 15 15 15 15 15 6 6 17 17 33 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 8 9 8 9 8 9 4 17 4 17 4 17 33 34 15 18 34 11 13 11 13 12 14 12 14 10 19 10 19 21 22 23 21 22 23 10 20 10 20 24 25 26 24 25 26 8 19 8 19 9 20 9 20 27 28 29 27 28 29 5 18 5 18 30 31 32 30 31 32 16.5847 -162.7471 150.3445 -28.9873 -97.5171 83.1511 -176.2107 6.2048 60.1602 -117.4243 -57.7671 124.6484 -161.6295 -33.9669 -175.4781 6.0765 131.5797 -176.6739 4.3476 2.6644 -176.3142 176.6205 -4.6035 -2.7264 176.0496 -0.7949 179.4354 178.2229 -1.5468 -56.5605 61.177 -177.8241 124.4396 -117.8229 3.176 0.9173 -179.3918 -177.898 1.7929 177.7722 -61.7496 56.7461 -3.4295 117.0487 -124.4556 -1.0492 178.7203 179.7248 -0.5058 0.9865 -178.7046 -179.7806 0.5283 -8.1371 112.1109 -128.8676 172.64 -67.1119 51.9095 -77.138 101.5326 105.3881 -75.9413 71.1996 -168.8414 -49.7359 -107.248 12.711 131.8165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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= 10440 NPrTT= 52428 LenC2= 9459 LenP2D= 30113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.25D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00231 0.00284 0.00679 0.00867 0.01005 0.01054 0.01315 0.01579 0.01592 0.01615 0.01781 0.01931 0.01993 0.02046 0.02068 0.02079 0.02097 0.02364 0.02945 0.05053 0.06688 0.07140 0.07174 0.07198 0.07272 0.07277 0.07338 0.07395 0.08184 0.08965 0.12980 0.14145 0.15238 0.15695 0.15762 0.15773 0.15988 0.15995 0.16000 0.16001 0.16003 0.16005 0.16015 0.16026 0.16041 0.16126 0.16245 0.16461 0.16669 0.21630 0.22922 0.23408 0.23488 0.24142 0.24743 0.24964 0.24994 0.25068 0.26267 0.26876 0.29430 0.31287 0.32295 0.32644 0.32754 0.32998 0.33099 0.33276 0.33311 0.33497 0.33567 0.33595 0.33630 0.33643 0.33765 0.33793 0.33886 0.34108 0.34353 0.35091 0.35116 0.40055 0.43266 0.43645 0.43960 0.44215 0.45487 0.45629 0.47778 0.50460 0.63082 0.67587 0.73853 0.94032 1.01955 RFO step: Lambda=-5.61098551D-08. 1 2 3 0.00271288 0.00000211 0.00000000 0.00000146 0.00000007 0.00000007 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 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 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 3.10023 3.09617 3.65122 4.04075 2.32875 2.53291 2.52401 1.92206 1.93941 2.67876 2.68617 2.68603 2.86871 2.67664 2.87245 2.66924 2.67462 2.86966 2.07331 2.07360 2.08470 2.08444 2.08567 2.08349 2.09201 2.08475 2.74898 2.08482 2.09113 2.08954 2.86467 2.09446 2.07995 2.09486 2.04715 1.95053 1.85728 1.87731 1.81873 1.90480 2.08711 2.02260 2.16609 2.09410 2.09919 2.02623 2.15749 2.03141 2.18659 2.06512 2.04086 2.16534 2.07697 2.06287 2.11356 2.10676 2.14106 2.05967 2.08240 2.13267 2.06377 2.08672 1.95064 1.95141 1.91609 1.83001 1.89754 1.91590 1.92409 1.95104 1.94471 1.87104 1.90897 1.86137 2.01230 1.99474 2.27125 1.94708 1.94176 1.94086 1.88124 1.88173 1.86777 2.00195 2.18906 2.09217 1.94162 1.92011 1.94814 1.88011 1.89016 1.88133 -0.05378 3.11184 2.21695 -0.90062 -2.10318 1.06244 2.06240 -0.98405 -0.11207 3.12466 -2.11335 1.12338 -3.13445 -0.02295 -3.13433 0.00194 3.11282 -3.11293 0.01617 0.00275 3.13185 3.11389 -0.03354 -0.00278 3.13296 -0.00035 3.12934 -3.13036 -0.00067 -1.08015 0.96528 3.09604 2.04873 -2.18902 -0.05826 0.00040 -3.13480 -3.13565 0.01233 2.99981 -1.20408 0.87683 -0.14774 1.93156 -2.27072 -0.00183 -3.13137 3.13712 0.00758 0.00179 3.13692 -3.13717 -0.00204 -0.07084 2.03064 -2.17232 3.06804 -1.11366 0.96656 -0.21454 2.93205 3.03962 -0.09697 1.10149 -3.09971 -1.01201 -2.04568 0.03631 2.12401 0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00005 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00038 -0.00011 0.00004 0.00006 0.00003 0.00000 -0.00001 -0.00006 0.00000 0.00004 0.00009 -0.00005 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00007 0.00007 0.00003 -0.00007 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00002 -0.00001 0.00020 0.00005 -0.00053 -0.00033 -0.00008 0.00076 0.00005 0.00003 -0.00004 0.00000 -0.00001 -0.00009 0.00009 -0.00006 0.00003 0.00002 -0.00003 -0.00016 0.00019 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00007 0.00000 -0.00005 0.00023 -0.00004 -0.00006 0.00005 -0.00016 0.00000 -0.00002 0.00011 0.00003 -0.00021 0.00015 0.00003 0.00001 0.00005 -0.00005 0.00003 -0.00004 -0.00001 -0.00003 0.00006 -0.00003 -0.00004 -0.00005 0.00000 0.00004 0.00002 0.00004 -0.00132 -0.00103 -0.00127 -0.00098 -0.00117 -0.00088 -0.00086 -0.00051 -0.00079 -0.00044 -0.00070 -0.00035 0.00020 0.00017 0.00004 0.00003 -0.00003 0.00051 0.00031 0.00019 0.00000 -0.00039 -0.00050 -0.00008 -0.00020 -0.00013 -0.00004 0.00005 0.00014 -0.00139 -0.00115 -0.00126 -0.00159 -0.00135 -0.00145 -0.00009 -0.00006 0.00002 0.00004 0.00003 -0.00007 -0.00014 -0.00009 -0.00019 -0.00026 -0.00003 -0.00012 -0.00013 -0.00022 0.00015 0.00012 0.00025 0.00022 0.00204 0.00212 0.00212 0.00194 0.00202 0.00201 -0.00031 -0.00029 0.00012 0.00013 -0.00013 -0.00014 -0.00013 -0.00015 -0.00015 -0.00014 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00005 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-0.00070 -0.00038 -0.00056 -0.00024 -0.00051 -0.00018 -0.00013 -0.00008 0.00013 0.00013 0.00005 0.00040 0.00038 0.00013 0.00010 -0.00048 -0.00067 -0.00022 -0.00041 0.00012 0.00005 0.00014 0.00008 -0.00176 -0.00154 -0.00155 -0.00178 -0.00157 -0.00158 0.00006 -0.00001 0.00025 0.00017 -0.00068 -0.00086 -0.00076 -0.00088 -0.00106 -0.00095 -0.00026 -0.00019 -0.00044 -0.00037 0.00016 0.00024 0.00034 0.00042 0.00391 0.00405 0.00404 0.00373 0.00387 0.00386 -0.00059 -0.00058 -0.00017 -0.00017 0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 3.10022 3.09618 3.65158 4.04059 2.32876 2.53293 2.52400 1.92205 1.93940 2.67868 2.68618 2.68609 2.86877 2.67656 2.87243 2.66921 2.67467 2.86966 2.07330 2.07360 2.08471 2.08438 2.08568 2.08346 2.09207 2.08477 2.74894 2.08481 2.09110 2.08957 2.86470 2.09445 2.07994 2.09485 2.04740 1.95048 1.85675 1.87700 1.81843 1.90583 2.08698 2.02257 2.16607 2.09415 2.09920 2.02614 2.15757 2.03135 2.18666 2.06512 2.04086 2.16517 2.07714 2.06290 2.11357 2.10671 2.14106 2.05966 2.08241 2.13263 2.06381 2.08673 1.95050 1.95147 1.91602 1.83022 1.89748 1.91590 1.92416 1.95081 1.94477 1.87098 1.90897 1.86155 2.01196 1.99493 2.27138 1.94709 1.94183 1.94079 1.88131 1.88166 1.86776 2.00185 2.18915 2.09218 1.94159 1.92007 1.94813 1.88015 1.89017 1.88137 -0.05535 3.11052 2.21541 -0.90190 -2.10472 1.06115 2.06170 -0.98443 -0.11264 3.12442 -2.11385 1.12320 -3.13458 -0.02304 -3.13420 0.00207 3.11287 -3.11253 0.01655 0.00288 3.13196 3.11341 -0.03422 -0.00300 3.13256 -0.00023 3.12940 -3.13022 -0.00059 -1.08191 0.96374 3.09448 2.04695 -2.19059 -0.05984 0.00047 -3.13482 -3.13541 0.01249 2.99913 -1.20494 0.87608 -0.14861 1.93050 -2.27167 -0.00209 -3.13156 3.13669 0.00721 0.00196 3.13716 -3.13683 -0.00163 -0.06693 2.03469 -2.16828 3.07177 -1.10979 0.97043 -0.21513 2.93146 3.03945 -0.09714 1.10150 -3.09969 -1.01198 -2.04567 0.03633 2.12403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000012 0.009951 0.002713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730538e-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 1 1 1 1 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 13 14 14 14 15 16 16 16 17 18 18 18 2 3 7 15 15 6 17 33 34 8 9 11 13 12 14 11 12 16 19 20 21 22 23 24 25 26 17 27 28 29 18 30 31 32 1.6406 1.6384 1.9321 2.1383 1.2323 1.3404 1.3356 1.0171 1.0263 1.4175 1.4215 1.4214 1.5181 1.4164 1.52 1.4125 1.4153 1.5186 1.0971 1.0973 1.1032 1.103 1.1037 1.1025 1.107 1.1032 1.4547 1.1032 1.1066 1.1057 1.5159 1.1083 1.1007 1.1086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 7 6 5 5 33 1 1 8 7 7 11 7 7 12 11 11 12 8 8 10 9 9 10 8 8 8 21 21 22 9 9 9 24 24 25 1 1 4 10 10 10 27 27 28 5 5 15 17 17 17 30 30 31 1 1 1 1 1 1 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 3 7 15 7 15 15 17 33 34 34 8 9 9 11 13 13 12 14 14 12 16 16 10 19 19 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 17 17 27 28 29 28 29 29 15 18 18 30 31 32 31 32 32 117.2931 111.7572 106.4142 107.5621 104.2055 109.1372 119.5825 115.8864 124.1079 119.9833 120.2748 116.0945 123.6153 116.3912 125.2821 118.3229 116.9328 124.065 119.0013 118.1936 121.0979 120.7083 122.6736 118.0103 119.3126 122.1931 118.2454 119.5605 111.7633 111.8074 109.7838 104.8521 108.7209 109.7733 110.2425 111.7866 111.4239 107.2027 109.376 106.6486 115.2965 114.2903 130.1333 111.5595 111.2548 111.203 107.7871 107.815 107.0152 114.7031 125.4238 119.8724 111.2467 110.0144 111.6203 107.7222 108.2982 107.7922 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 15 15 2 2 3 3 7 7 17 17 6 6 5 1 1 9 9 1 1 8 8 7 7 13 13 7 7 7 11 11 11 7 7 14 14 7 7 7 12 12 12 12 12 16 16 11 11 16 16 11 11 11 12 12 12 1 1 4 4 5 5 5 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 17 7 7 7 7 7 7 15 15 15 15 15 15 6 6 17 17 33 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 8 9 8 9 8 9 4 17 4 17 4 17 33 34 15 18 34 11 13 11 13 12 14 12 14 10 19 10 19 21 22 23 21 22 23 10 20 10 20 24 25 26 24 25 26 8 19 8 19 9 20 9 20 27 28 29 27 28 29 5 18 5 18 30 31 32 30 31 -3.0812 178.2953 127.0217 -51.6017 -120.5034 60.8732 118.1669 -56.3821 -6.4213 179.0297 -121.0859 64.3651 -179.5905 -1.3151 -179.584 0.1113 178.3515 -178.358 0.9266 0.1575 179.442 178.4129 -1.922 -0.1595 179.5056 -0.0201 179.2981 -179.3566 -0.0385 -61.8881 55.3063 177.3899 117.3838 -125.4218 -3.3382 0.0232 -179.6109 -179.6596 0.7063 171.8767 -68.9884 50.2388 -8.4647 110.6701 -130.1026 -0.1046 -179.4143 179.744 0.4343 0.1028 179.7321 -179.7465 -0.1171 -4.0588 116.3472 -124.4647 175.786 -63.808 55.3801 -12.2925 167.9939 174.1574 -5.5562 63.1106 -177.6001 -57.984 -117.2087 2.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.20499999999987 AuxInfo=1/0/N:16,13,14,18,11,12,10,8,9,17,7,15,6,5,4,2,3,1/E:(2,3)(5,6)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1,17.1/rA:34SO1O1O1N2NC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s8s10;s9s10;s8;s9;s1s4;s10;s5s15;s17;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453537 0.000000 1.452922 2.467987 0.000000 2.657078 3.751863 3.085245 0.000000 3.377808 3.124397 4.557166 3.237056 0.000000 4.647790 4.133619 5.781266 4.481453 1.371936 0.000000 1.708116 2.632604 2.634800 3.159755 4.099963 5.411333 0.000000 2.723341 3.021668 3.883186 4.169865 4.204368 5.354525 1.413691 0.000000 2.708688 3.909669 3.045045 3.395194 5.205701 6.559466 1.416647 2.437658 0.000000 4.532490 5.261360 5.243221 5.304272 6.270901 7.469135 2.825475 2.434389 2.433698 0.000000 4.018754 4.407847 5.023048 5.138307 5.377063 6.474084 2.439677 1.401262 2.803236 1.400565 0.000000 4.007692 5.052465 4.410438 4.536457 6.185632 7.493982 2.440772 2.804164 1.399322 1.402219 2.420322 0.000000 3.091696 2.681426 4.436467 4.717099 3.631847 4.525172 2.536440 1.487891 3.818473 3.775921 2.476524 4.290629 0.000000 3.055491 4.463629 2.747973 3.159253 5.716341 7.085149 2.534551 3.814878 1.487560 3.778214 4.289436 2.478692 5.067863 0.000000 1.840680 2.648613 2.618235 1.202527 2.371556 3.671629 2.775010 3.655857 3.488695 5.297164 4.845685 4.720992 3.903872 3.559627 0.000000 6.023858 6.714926 6.688217 6.648531 7.600672 8.739626 4.317243 3.803585 3.795438 1.491844 2.514299 2.504783 4.988560 4.980821 6.730169 0.000000 2.832530 2.902838 3.704179 2.394286 1.301229 2.338174 3.923274 4.454054 4.869247 6.404475 5.709000 6.035466 4.198732 5.056417 1.501411 7.814853 0.000000 3.751111 3.745471 4.176370 3.175415 2.526808 2.976857 5.130901 5.816489 5.973977 7.748509 7.112745 7.240181 5.543397 5.869656 2.528875 9.184667 1.493017 0.000000 4.879007 5.028300 5.972829 6.028715 5.812483 6.755448 3.422668 2.156804 3.890622 2.157565 1.087442 3.405952 2.662233 5.376522 5.661948 2.723118 6.341535 7.781198 0.000000 4.864284 6.011947 5.041486 5.099640 7.101041 8.425265 3.425075 3.891714 2.156521 2.158249 3.405245 1.087605 5.377870 2.669072 5.472877 2.705307 6.859422 7.989042 4.303309 0.000000 2.960305 2.132820 4.164045 5.062901 3.872440 4.689744 2.863468 2.169146 4.214274 4.479401 3.258376 4.855051 1.109795 5.323716 4.094546 5.727520 4.296364 5.457624 3.478474 5.928159 0.000000 3.081717 2.634714 4.526016 4.240335 2.619630 3.460180 2.882932 2.159207 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6.613417 6.066675 6.487140 5.341795 6.281515 4.029135 7.697573 2.594136 2.566313 6.501696 7.185478 6.107190 4.447601 5.827804 7.088676 5.583338 6.814864 7.984334 7.560896 8.642109 2.460198 3.664712 2.393280 1.769493 0.000000 0.5223403 0.2742810 0.2562860 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= 211 212 212 213 213 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 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 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 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= 10440 NPrTT= 52428 LenC2= 9462 LenP2D= 29902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.71D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1198.04316276943 -1198.23684626149 -0.193683492061 -1198.48060818637 -0.243761924882 -1195.22474457401 3.255863612358 -1198.37295800596 -3.148213431947 -1198.52435538609 -0.151397380128 -1198.68833412283 -0.163978736744 -1198.71215825981 -0.023824136973 -1198.71366558650 -0.001507326691 -1198.71428770730 -0.000622120799 -1198.71433060691 -0.000042899611 -1198.71434557054 -0.000014963632 -1198.71438291260 -0.000037342060 -1198.71438251225 0.000000400348 -1198.71438334990 -0.000000837646 -1198.71438358799 -0.000000238090 -1198.71438363002 -0.000000042039 -1198.71438363309 -0.000000003064 -1198.71438363338 -0.000000000293 -1198.71438363344 -0.000000000064 -1198.71438363341 0.000000000031 -1198.71438363342 -0.000000000009 -1198.71438363 22 1.196098713620e+03 -5.931328465371e+03 1.978236288734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.19842810e-01 -1.27498888e+00 7.48019785e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039139034 -0.093298314 -0.038049176 -0.036335802 0.013282409 0.178539435 -0.058327516 0.145285891 -0.105043843 0.003998031 -0.015118578 -0.062894868 0.015950547 -0.004637482 -0.002723501 0.004012772 0.005474705 0.014094529 0.079525027 -0.015007079 -0.014312550 -0.003870831 -0.002512141 0.011728673 -0.005120404 0.004578427 -0.009486144 0.006947952 -0.001274624 0.000626235 -0.000903415 0.001937440 -0.005607266 -0.001140571 -0.001116728 0.005191189 -0.008573899 0.000085839 0.026548740 -0.014981712 0.014825865 -0.020773369 -0.031155796 -0.036502649 0.040734163 0.012757395 -0.002592412 -0.002220003 0.000703548 0.011168661 -0.005730019 -0.013480838 -0.002568320 -0.001960065 0.001821310 -0.001829138 0.004215698 0.000566506 0.001259681 -0.005016743 0.003083693 -0.004735095 -0.002459862 -0.001898824 -0.000301812 -0.001083096 0.007548707 -0.002454794 -0.001839488 0.007206376 -0.002425512 -0.001494236 0.001623905 0.001581173 0.000842927 0.002912912 -0.005482009 -0.000643229 0.000243813 -0.000992266 0.003631196 0.000744491 -0.002526604 -0.002987756 0.001250322 0.002709243 -0.002245822 -0.001775921 0.002751955 0.003912549 0.002404319 0.001119198 -0.000800022 -0.002532057 -0.004140096 0.001995607 0.001216789 -0.007016523 -0.002094148 -0.013559860 0.000471687 -0.002595734 0.178539435 0.031194209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.82926886058 -1198.82927985031 -0.000010989732 -1198.82927900168 0.000000848627 -1198.82927997281 -0.000000971122 -1198.82928000560 -0.000000032795 -1198.82928001274 -0.000000007136 -1198.82928001374 -0.000000000998 -1198.82928001387 -0.000000000135 -1198.82928001389 -0.000000000023 -1198.82928001392 -0.000000000030 -1198.82928001 10 1.193943501922e+03 -5.830484832600e+03 1.929740762907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.248936 -18.811669 -18.732602 -18.731007 -14.095122 -14.093070 -10.024399 -9.984046 -9.938658 -9.934780 -9.930561 -9.930425 -9.923297 -9.906283 -9.905796 -9.898938 -9.885162 -9.882802 -7.841189 -5.861305 -5.859576 -5.857453 -1.008831 -0.984958 -0.928200 -0.840180 -0.804707 -0.794007 -0.719283 -0.714991 -0.700394 -0.652713 -0.635365 -0.633047 -0.614015 -0.587102 -0.567009 -0.528115 -0.518046 -0.510269 -0.477158 -0.442627 -0.440233 -0.435220 -0.424932 -0.402131 -0.394948 -0.384805 -0.382686 -0.381744 -0.378965 -0.375076 -0.369072 -0.364089 -0.359249 -0.356735 -0.351514 -0.348263 -0.324061 -0.314039 -0.306206 -0.304446 -0.294553 -0.278297 -0.248201 -0.224550 -0.220344 -0.214912 -0.206939 -0.202223 -0.193513 -0.127260 -0.075306 -0.055390 -0.039662 -0.025825 -0.006893 0.004746 0.024065 0.037465 0.066100 0.087306 0.089839 0.094799 0.100724 0.104987 0.111074 0.122719 0.127898 0.139017 0.144402 0.147285 0.147953 0.151906 0.159800 0.164315 0.170254 0.176133 0.180476 0.185101 0.195655 0.204823 0.219633 0.222722 0.235817 0.249722 0.259021 0.264572 0.269846 0.274010 0.282869 0.286790 0.299127 0.304173 0.307408 0.314808 0.325969 0.334971 0.338084 0.351737 0.357945 0.370718 0.378347 0.384854 0.387577 0.402217 0.408795 0.412078 0.418799 0.425629 0.433817 0.437517 0.447971 0.450620 0.461120 0.469213 0.485670 0.497333 0.507162 0.519870 0.532029 0.546312 0.550129 0.573397 0.585133 0.604858 0.621869 0.635765 0.642093 0.646813 0.674508 0.696883 0.731494 0.736472 0.751384 0.762104 0.784087 0.795388 0.804578 0.823509 0.827451 0.841650 0.848301 0.861618 0.883840 0.889823 0.895311 0.912377 0.928135 0.934154 0.969233 0.998430 1.016931 1.025845 1.034204 1.041917 1.047036 1.061786 1.074460 1.091694 1.113433 1.117036 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22729 0.97901 1.00438 1.12784 0.68446 1.79755 1.79667 1.79591 0.21029 0.20935 0.20869 0.69323 0.69246 0.69109 0.59708 0.41813 0.31612 1.13284 0.85893 0.97651 1.01612 1.21668 1.22675 0.82149 0.50059 0.51455 0.28575 1.13286 0.85893 0.97699 1.02203 1.23436 0.91001 1.11440 0.51379 0.33731 0.44575 1.13260 0.85901 0.98967 0.85622 1.11136 1.19345 1.04464 0.31797 0.32251 0.27645 1.15992 0.83008 0.90799 0.75996 1.09758 0.90596 0.85597 0.21608 0.03488 0.14804 1.15913 0.83141 0.83316 0.73374 1.05405 0.95345 1.10780 0.30008 0.20124 0.38632 1.17446 0.81365 0.73564 0.72867 0.78263 0.84061 0.92708 0.12571 0.17706 0.05438 1.17443 0.81388 0.76128 0.38491 0.87594 0.77680 0.91425 -0.14920 0.09413 -0.13588 1.17442 0.81389 0.75883 0.37761 0.88533 0.78343 0.90155 -0.07678 0.13016 -0.24961 1.17444 0.81400 0.76133 0.36704 0.87149 0.77541 0.92252 -0.06986 0.12777 -0.24365 1.17439 0.81396 0.75014 0.57185 0.88350 0.81027 0.92319 0.22555 0.26238 0.24092 1.17437 0.81396 0.74804 0.58573 0.88128 0.80994 0.93031 0.15544 0.23254 0.24822 1.17417 0.81428 0.72281 0.72640 0.94550 0.94235 0.84943 0.21763 0.26047 0.14837 1.17416 0.81427 0.71885 0.74925 0.91268 0.95054 0.88023 0.19417 0.24838 0.19252 1.17479 0.81367 0.78989 0.56302 0.78482 0.85534 0.76018 0.13202 0.08185 0.11571 1.17419 0.81432 0.72322 0.73299 0.88264 0.91545 0.93476 0.16928 0.21464 0.25067 1.17430 0.81423 0.76021 0.33206 0.86356 0.87757 0.85250 0.05678 -0.01403 0.12546 1.17416 0.81436 0.72179 0.71892 0.88470 0.92020 0.93688 0.16232 0.21239 0.23028 0.51641 0.24072 0.51571 0.24197 0.50349 0.22765 0.50396 0.24307 0.51383 0.28186 0.51241 0.26399 0.50871 0.25839 0.49808 0.19682 0.51138 0.26239 0.50753 0.26262 0.50751 0.25768 0.50308 0.25080 0.50370 0.20862 0.50432 0.26080 0.49035 0.15420 0.49003 0.18566 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.809367 -0.550216 -0.546413 -0.103874 0.083537 -0.560376 -0.359890 0.489466 0.501159 0.499518 -0.656154 -0.579823 -0.801424 -0.835037 -0.071298 -0.812160 0.157363 -0.776002 0.242864 0.242324 0.268857 0.252967 0.204317 0.223604 0.232902 0.305097 0.226227 0.229848 0.234810 0.246122 0.287679 0.234875 0.355451 0.324312 0.00000 2.82404643e-01 -4.35126946e+00 2.93826679e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7178 -11.0598 0.0747 11.0833 -98.7931 -118.1473 -111.9952 17.7190 -2.7791 -10.2318 10.8521 -8.5022 -2.3500 17.7190 -2.7791 -10.2318 -3.8487 -141.0775 -81.7121 -13.5256 -79.5582 -13.6322 24.6044 -43.9779 0.9331 12.5106 -3599.2419 -1410.8203 -1367.5189 122.5479 42.1245 186.7616 -26.5424 122.6830 -13.5468 -832.3627 -857.3476 -428.3110 1.1636 -1.5520 54.9558 0 -1198.82928 8.737E-9 1.542E-5 8.0682878,-6.3211451,-1.7471427,13.1736114,-2.0661835,-7.6071065 C01 [X(C12H16N2O3S1)] 0.2824046 -4.3512695 0.0293827 @ 0.000040952 -0.000015736 -0.000057048 -0.000000349 -0.000004633 0.000026553 -0.000021249 -0.000009719 -0.000011270 0.000035795 0.000016207 0.000019511 0.000020281 0.000037222 -0.000010032 -0.000010959 -0.000030682 0.000010987 -0.000003095 0.000026597 0.000039594 -0.000037498 0.000022736 -0.000014411 0.000032000 -0.000016514 -0.000016330 0.000002326 -0.000004600 0.000022556 0.000027718 0.000001476 -0.000012600 -0.000030317 0.000003013 -0.000012975 0.000003723 -0.000004679 0.000015992 -0.000004745 0.000009869 0.000005765 -0.000041399 -0.000004708 0.000002888 -0.000007679 -0.000006025 -0.000001814 -0.000015070 -0.000025867 0.000006087 -0.000002851 -0.000000084 0.000000745 -0.000001306 -0.000000268 -0.000002101 0.000000125 -0.000002954 -0.000000629 0.000003160 0.000000229 -0.000005789 0.000001629 0.000001653 0.000000934 0.000003357 -0.000002710 -0.000003367 -0.000001801 -0.000001381 -0.000003243 -0.000005934 -0.000010856 0.000005180 0.000001758 -0.000001764 -0.000004953 -0.000002372 -0.000007181 -0.000002021 0.000001081 0.000008521 -0.000011332 0.000006558 0.000007611 0.000005132 0.000000788 -0.000000262 0.000002911 0.000000929 0.000001187 0.000001912 0.000000327 -0.000000030 0.000006231 0.000004993 0.000009292 -0.000001345 -0.000000877 0.000005036 -0.000001720 252.20499999999987 AuxInfo=1/0/N:16,13,14,18,11,12,10,8,9,17,7,15,6,5,4,2,3,1/E:(2,3)(5,6)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1,17.1/rA:34SO1O1O1N2NC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s8s10;s9s10;s8;s9;s1s4;s10;s5s15;s17;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000283958 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:16,13,14,18,11,12,10,8,9,17,7,15,6,5,4,2,3,1/E:(2,3)(5,6)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1,17.1/rA:34SO1O1O1N2NC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s8s10;s9s10;s8;s9;s1s4;s10;s5s15;s17;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7497.inp" -scrdir="/scratch/" chk=000283958-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283958 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 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000173 0.000047 0.138926 0.029618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415153e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.9712880822 220 508 220 71 71 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 0 252.20499999999987 AuxInfo=1/0/N:16,13,14,18,11,12,10,8,9,17,7,15,6,5,4,2,3,1/E:(2,3)(5,6)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1,17.1/rA:34SO1O1O1N2NC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s8s10;s9s10;s8;s9;s1s4;s10;s5s15;s17;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640572 0.000000 1.638423 2.800176 0.000000 2.888381 3.893626 3.106928 0.000000 3.002661 3.175839 4.536432 3.537665 0.000000 4.288086 4.214259 5.858328 4.722112 1.340357 0.000000 1.932140 2.962193 2.885828 4.189504 3.258768 4.296484 0.000000 2.916194 3.269483 4.013538 5.408855 3.624903 4.336438 1.417539 0.000000 2.858285 4.226127 3.302376 4.328771 4.008679 5.015857 1.421460 2.502199 0.000000 4.746091 5.597474 5.433075 6.640114 5.181920 5.723887 2.815180 2.486607 2.479027 0.000000 4.218294 4.690595 5.150575 6.503053 4.603571 5.093162 2.412667 1.421384 2.837696 1.412499 0.000000 4.179843 5.380556 4.634720 5.663896 4.902994 5.666637 2.418819 2.848980 1.416415 1.415350 2.426397 0.000000 3.296627 2.842677 4.527757 5.942879 3.798467 4.327891 2.607644 1.518057 3.919840 3.848520 2.524336 4.365330 0.000000 3.159197 4.771080 3.084593 3.617802 4.497581 5.623761 2.598380 3.911675 1.520035 3.852245 4.356945 2.530695 5.205835 0.000000 2.138271 3.040764 2.996013 1.232323 2.350341 3.601899 3.318764 4.392916 3.717116 5.811279 5.523151 5.018513 4.852323 3.439021 0.000000 6.264366 7.077113 6.892756 8.062111 6.498155 6.863786 4.333729 3.875594 3.866144 1.518557 2.552827 2.550367 5.071779 5.076833 7.255592 0.000000 3.040963 3.487953 4.282980 2.438392 1.335648 2.312599 3.788578 4.534002 4.295760 5.956925 5.567790 5.381273 4.837224 4.320596 1.454699 7.314278 0.000000 4.481317 4.835378 5.558006 3.028956 2.535568 2.876849 5.264464 5.997391 5.616788 7.253017 6.947818 6.631544 6.260742 5.435521 2.571155 8.524198 1.515916 0.000000 5.080391 5.281088 6.069455 7.464671 5.247004 5.533793 3.405658 2.165366 3.934801 2.171701 1.097146 3.422501 2.682188 5.454018 6.425631 2.755498 6.341030 7.688962 0.000000 5.021560 6.346463 5.274152 6.119298 5.706903 6.448807 3.412403 3.946257 2.163650 2.177078 3.423861 1.097301 5.462514 2.697217 5.634551 2.754646 6.042328 7.168043 4.333288 0.000000 3.237018 2.556277 4.195978 6.050590 4.435642 5.118330 2.968366 2.182511 4.307888 4.497747 3.249930 4.894077 1.103176 5.463323 5.075861 5.741862 5.297107 6.746394 3.427211 5.971431 0.000000 3.160759 2.417927 4.615697 5.513061 3.038176 3.469868 2.929602 2.182954 4.287177 4.540225 3.297132 4.907711 1.103038 5.420936 4.357783 5.805539 4.125074 5.461573 3.504222 5.988267 1.748573 0.000000 4.391775 3.887821 5.590601 6.995097 4.562028 4.835658 3.487823 2.157968 4.659094 3.988027 2.575643 4.815965 1.103689 6.055167 5.873866 4.951311 5.718964 7.080228 2.260095 5.888838 1.793517 1.805138 0.000000 4.249300 5.853552 4.032724 4.505757 5.436266 6.472107 3.485118 4.664477 2.164665 4.015344 4.826776 2.601652 6.062469 1.102533 4.445751 4.983472 5.258432 6.254804 5.900446 2.300930 6.352335 6.364169 6.820964 0.000000 3.213824 4.785828 3.385052 2.887936 3.963930 5.060010 3.002078 4.326146 2.187499 4.470185 4.882295 3.215962 5.509787 1.107042 2.778369 5.699340 3.562783 4.499696 5.961366 3.379023 5.856196 5.508863 6.395470 1.778506 0.000000 2.906948 4.521193 2.293312 3.402658 4.901065 6.144302 2.878964 4.243948 2.180045 4.552877 4.887156 3.322497 5.374756 1.103204 3.437781 5.831036 4.599188 5.740504 5.964659 3.554344 5.411600 5.602821 6.308457 1.799918 1.772683 0.000000 6.759792 7.350187 7.490887 8.773241 6.885453 7.126041 4.849479 4.081123 4.657712 2.180459 2.661022 3.468315 5.013509 5.987567 7.876532 1.103238 7.840123 9.072971 2.400770 3.823802 5.695576 5.796685 4.656471 5.996597 6.596106 6.685961 0.000000 6.748387 7.629318 7.454129 8.231089 6.588539 6.827401 4.847714 4.510124 4.239621 2.179193 3.263787 2.901599 5.732339 5.303060 7.440698 1.106578 7.367856 8.438131 3.490023 2.864003 6.512234 6.322791 5.627961 5.110851 5.770010 6.194553 1.785363 0.000000 6.728032 7.646616 7.114112 8.502894 7.319918 7.801825 4.842216 4.541490 4.197323 2.177901 3.308908 2.845050 5.781974 5.238455 7.808514 1.105734 8.032822 9.265517 3.562616 2.761037 6.306780 6.597204 5.713781 4.972254 5.997651 5.905798 1.784998 1.778557 0.000000 5.006038 5.008061 6.158893 3.783967 2.912064 2.956584 5.917986 6.492327 6.458369 7.971642 7.506811 7.477406 6.508369 6.397503 3.290985 9.250430 2.178103 1.108338 8.148460 8.095248 6.960236 5.584307 7.277184 7.270705 5.517852 6.640772 9.705342 9.196054 10.046138 0.000000 4.729300 5.239782 5.515496 2.599249 3.408108 3.942844 5.709974 6.625377 5.925045 7.814964 7.611402 7.028237 6.973257 5.463842 2.627340 9.113385 2.156751 1.100661 8.434210 7.471174 7.352273 6.235381 7.870497 6.235104 4.468338 5.644583 9.746120 9.037924 9.765962 1.783970 0.000000 5.169562 5.641514 6.285480 3.788197 2.887809 2.896989 5.608191 6.280531 5.791630 7.221359 7.043265 6.624409 6.671288 5.637693 3.322050 8.363542 2.182942 1.108550 7.760322 7.065803 7.294261 5.915004 7.395816 6.326198 4.654142 6.124917 8.928409 8.136523 9.138245 1.796885 1.784938 0.000000 4.626489 4.404216 6.247843 5.536782 2.005357 1.017108 4.338451 4.047696 5.150853 5.422394 4.658594 5.617598 3.891641 5.998425 4.355550 6.460957 3.206915 3.893328 4.920826 6.462509 4.789486 3.076560 4.194354 6.817063 5.584848 6.557179 6.580207 6.454625 7.458610 3.922881 4.954042 3.866249 0.000000 5.080439 5.013858 6.587163 5.009182 2.095845 1.026291 5.224088 5.348075 5.834351 6.613418 6.066675 6.487140 5.341795 6.281515 4.029134 7.697573 2.594136 2.566312 6.501697 7.185478 6.107190 4.447601 5.827804 7.088676 5.583338 6.814863 7.984335 7.560897 8.642110 2.460198 3.664711 2.393280 1.769493 0.000000 C12H16N2O3S 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 0 252.20499999999987 AuxInfo=1/0/N:16,13,14,18,11,12,10,8,9,17,7,15,6,5,4,2,3,1/E:(2,3)(5,6)(8,9)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1,16.1,17.1/rA:34SO1O1O1N2NC3C3C3C3C3C3CCC3CC3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s1;s7;s7;;s8s10;s9s10;s8;s9;s1s4;s10;s5s15;s17;s11;s12;s13;s13;s13;s14;s14;s14;s16;s16;s16;s18;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5223403 0.2742810 0.2562860 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= 10440 NPrTT= 52428 LenC2= 9462 LenP2D= 29902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.71D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1198.11546220043 -1198.09391289848 0.021549301952 -1197.26989818606 0.824014712421 -1196.17814598605 1.091752200013 -1198.55524904625 -2.377103060201 -1197.84697345601 0.708275590241 -1198.67307121017 -0.826097754164 -1198.34833235970 0.324738850473 -1198.81594403409 -0.467611674387 -1198.82530528586 -0.009361251779 -1198.82841248023 -0.003107194370 -1198.82889100510 -0.000478524863 -1198.82902066827 -0.000129663171 -1198.82904088775 -0.000020219476 -1198.82906695493 -0.000026067185 -1198.82907715764 -0.000010202705 -1198.82907936176 -0.000002204122 -1198.82925874849 -0.000179386730 -1198.82925913475 -0.000000386258 -1198.82925894684 0.000000187905 -1198.82925916522 -0.000000218380 -1198.82925919815 -0.000000032929 -1198.82925920081 -0.000000002663 -1198.82925920139 -0.000000000573 -1198.82925920145 -0.000000000067 -1198.82925920144 0.000000000015 -1198.82925920148 -0.000000000042 -1198.82925920 27 1.193943491516e+03 -5.830484618758e+03 1.929740579958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907130. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.63D+02 1.51D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 3.40D+02 4.30D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.08D+00 1.93D-01. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 5.80D-04 2.08D-03. 73 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.39D-08 2.25D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 4.93D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.90D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.218 -15.701 189.941 -0.226 12.923 159.092 405.886 -92.191 489.255 -14.476 73.403 353.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2645.900S 2018-03-26T19:30:22.000+02:00 -88.24895 -18.81168 -18.73261 -18.73101 -14.09512 -14.09306 -10.02441 -9.98404 -9.93866 -9.93478 -9.93056 -9.93042 -9.92330 -9.90628 -9.90579 -9.89894 -9.88516 -9.88280 -7.84120 -5.86132 -5.85959 -5.85746 -1.00884 -0.98495 -0.92820 -0.84018 -0.80470 -0.79400 -0.71929 -0.71499 -0.70039 -0.65272 -0.63536 -0.63305 -0.61402 -0.58711 -0.56701 -0.52812 -0.51805 -0.51027 -0.47716 -0.44262 -0.44023 -0.43522 -0.42493 -0.40213 -0.39495 -0.38481 -0.38269 -0.38174 -0.37897 -0.37508 -0.36907 -0.36409 -0.35925 -0.35673 -0.35152 -0.34826 -0.32406 -0.31404 -0.30621 -0.30445 -0.29456 -0.27829 -0.24820 -0.22455 -0.22035 -0.21491 -0.20694 -0.20222 -0.19352 -0.12726 -0.07531 -0.05540 -0.03967 -0.02582 -0.00689 0.00475 0.02406 0.03746 0.06610 0.08731 0.08984 0.09480 0.10073 0.10499 0.11107 0.12272 0.12789 0.13901 0.14440 0.14728 0.14795 0.15190 0.15979 0.16430 0.17025 0.17611 0.18048 0.18512 0.19565 0.20481 0.21961 0.22270 0.23582 0.24971 0.25900 0.26456 0.26984 0.27401 0.28288 0.28680 0.29913 0.30416 0.30741 0.31477 0.32598 0.33496 0.33810 0.35175 0.35795 0.37070 0.37839 0.38487 0.38759 0.40226 0.40879 0.41207 0.41883 0.42562 0.43382 0.43752 0.44798 0.45061 0.46108 0.46920 0.48567 0.49734 0.50713 0.51987 0.53202 0.54630 0.55008 0.57339 0.58512 0.60485 0.62185 0.63576 0.64209 0.64679 0.67452 0.69687 0.73148 0.73646 0.75141 0.76209 0.78408 0.79538 0.80458 0.82350 0.82745 0.84164 0.84831 0.86160 0.88384 0.88980 0.89532 0.91236 0.92813 0.93415 0.96922 0.99843 1.01692 1.02584 1.03423 1.04192 1.04704 1.06178 1.07446 1.09169 1.11340 1.11706 1.13126 1.15828 1.16471 1.18800 1.20225 1.21996 1.25987 1.28317 1.29881 1.31841 1.32556 1.38252 1.40505 1.48441 1.58527 1.68856 5.15692 5.17741 5.23414 7.47240 22.29800 22.33569 22.54658 22.56447 22.60142 22.61616 22.62730 22.65115 22.65556 22.69871 22.71417 22.81124 31.32449 31.45510 41.45825 41.48314 41.50667 191.71959 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 S O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.809606 -0.550176 -0.546448 -0.103809 0.083526 -0.560397 -0.359950 0.489284 0.501215 0.499429 -0.656060 -0.579634 -0.801505 -0.835103 -0.071577 -0.812234 0.157525 -0.776056 0.242830 0.242273 0.268888 0.252997 0.204340 0.223605 0.232922 0.305093 0.226241 0.229868 0.234834 0.246131 0.287690 0.234883 0.355454 0.324314 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 S O O O N N C C C C C C C C C C C C 0.809606 -0.550176 -0.546448 -0.103809 0.083526 0.119371 -0.359950 0.489284 0.501215 0.499429 -0.413229 -0.337361 -0.075280 -0.073483 -0.071577 -0.121290 0.157525 -0.007352 0.00000 -3.97756779e-01 3.54906877e+00 -2.50218127e+00 2.22217892e+02 -1.57011733e+01 1.89940593e+02 -2.26284725e-01 1.29232365e+01 1.59092218e+02 -12.7411 -5.2271 -0.0015 -0.0009 0.0007 5.2068 19.0061 26.6865 29.8415 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 18.3089 26.5218 29.6144 42.5914 59.6077 83.6110 109.2731 134.2579 144.5009 153.0846 172.8030 179.6628 182.4398 198.8379 212.4285 215.0539 227.7045 254.0283 277.3896 284.7344 297.4293 316.7313 343.2961 393.7075 411.0918 436.6848 499.9907 521.6994 525.3145 529.7396 545.0665 563.2721 572.1203 575.2267 598.4992 639.7104 669.9780 723.0081 780.8491 832.2090 868.9970 895.5792 902.4854 929.8439 943.3144 984.8883 988.8937 1017.4861 1024.8717 1028.2391 1042.7542 1046.6008 1050.4181 1053.5953 1189.4805 1210.0350 1219.1305 1257.5360 1305.9602 1309.3576 1354.3010 1387.5435 1393.8289 1399.3622 1402.4394 1412.2301 1416.1842 1454.2139 1462.5423 1464.2639 1470.6491 1471.2000 1477.0141 1478.3378 1489.7950 1544.5434 1589.7129 1597.9736 1656.3350 1721.9993 2963.7612 2978.4416 2980.1150 2995.7684 3039.3563 3057.7012 3062.0384 3085.2393 3086.7336 3093.2686 3097.9602 3112.0379 3119.7197 3123.0479 3432.0828 3647.3181 3.9210 1.2017 3.1933 3.8143 3.8992 3.7548 3.9932 1.6227 1.2066 4.1521 1.6948 2.9599 3.7442 3.0829 3.7369 5.0750 2.7177 5.9104 2.8277 2.6651 4.9190 3.4105 5.9505 6.7859 1.7813 9.9051 2.9881 3.4432 4.6077 6.8005 5.2521 3.4115 4.1181 1.2986 7.0559 3.4922 1.7336 3.1100 12.0102 6.1082 1.3039 1.3160 13.5912 2.7889 3.0765 2.0354 3.6229 1.6387 1.4909 1.6778 1.5461 1.5481 1.5677 1.6283 1.4361 5.4710 1.7776 1.4502 3.9516 6.0833 5.9151 1.2201 1.6179 1.4664 1.3878 1.8966 1.5303 1.0476 1.0876 1.0475 1.0487 1.1214 1.0453 1.1445 1.1470 8.0674 7.1838 5.2418 1.1045 12.3896 1.0390 1.0374 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