Gaussian 09 GINC-KIMIK2076 CBGUSER 000118509 EM64L-G09RevD.01 3-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 320.2804999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,11,12,8,13,14,6,7,10,9,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,19.3,22.1,23.1/rA:42SO1O1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s4s5;s1s3s7;s4;s5;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1858.inp" -scrdir="/scratch/" chk=000118509.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 000118509 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 10 9 10 6 9 11 7 9 12 7 8 25 10 26 27 28 13 29 30 14 31 32 15 16 17 18 19 33 20 34 21 35 22 36 23 37 23 38 24 39 24 40 41 42 1.8138 1.7953 1.2126 1.1905 1.4929 1.4238 1.4792 1.4916 1.4389 1.4849 1.5671 1.5319 1.1184 1.524 1.1231 1.1045 1.1125 1.5111 1.1224 1.114 1.5093 1.1198 1.1177 1.4021 1.4025 1.4028 1.4014 1.398 1.0879 1.3968 1.095 1.3967 1.0932 1.3983 1.0897 1.3983 1.0889 1.3991 1.0896 1.3994 1.0891 1.3982 1.0889 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 6 6 9 7 7 9 4 4 4 7 7 8 5 5 5 6 6 10 1 1 1 6 6 27 2 2 4 1 1 3 4 4 4 13 13 29 5 5 5 14 14 31 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 10 9 11 11 9 12 12 7 8 25 8 25 25 6 10 26 10 26 26 6 27 28 27 28 28 4 5 5 3 7 7 13 29 30 29 30 30 14 31 32 31 32 32 15 16 16 17 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 41 41 22 42 42 96.2802 111.1291 121.9365 121.461 109.1395 117.514 119.078 102.1155 114.648 108.2223 110.2872 110.8824 110.4122 104.5176 108.8434 112.4343 111.4496 110.9225 108.6476 107.5742 109.6281 108.7861 112.2357 112.1996 106.3705 126.1372 125.642 108.2198 122.5332 109.4097 127.9859 114.8383 106.8585 107.7397 109.1525 111.3877 106.4464 113.6653 107.0775 107.1942 110.5623 111.564 106.4011 120.1647 119.9858 119.8378 119.8325 120.2347 119.9329 119.9572 120.3734 119.6681 119.979 119.8706 120.1503 119.9359 119.8328 120.2311 119.9044 120.2602 119.8334 120.1585 119.8797 119.9617 120.1684 119.7936 120.0378 120.134 119.8539 120.012 120.1504 119.8388 120.0106 119.8967 120.0685 120.0346 119.9422 120.0077 120.0499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 10 10 10 8 8 9 9 9 11 11 11 6 6 11 11 6 6 6 9 9 9 9 9 9 12 12 12 7 7 12 12 7 7 7 9 9 9 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 5 5 6 6 26 26 4 4 29 29 30 30 5 5 31 31 32 32 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 33 33 13 13 34 34 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 27 28 3 7 7 8 25 7 8 25 2 5 2 5 13 29 30 13 29 30 6 10 26 6 10 26 2 4 2 4 14 31 32 14 31 32 5 10 26 5 10 26 5 10 26 1 27 28 1 27 28 1 27 28 1 3 1 3 1 3 15 16 15 16 15 16 17 18 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 24 39 24 39 24 40 24 40 20 41 20 41 19 41 19 41 22 42 22 42 21 42 21 42 -19.7239 -142.0263 102.0365 -172.5745 10.2689 18.4364 -100.8169 135.4685 172.6239 53.3705 -70.3441 172.5847 -7.7525 18.2556 -162.0815 -75.772 163.0279 48.9774 75.7936 -45.4064 -159.457 18.4383 137.6151 -101.9592 157.9742 -82.849 37.5766 172.3169 -7.348 33.5086 -146.1563 -62.4275 175.1747 61.3295 73.0235 -49.3744 -163.2195 -21.6278 -139.0279 99.7739 100.6554 -16.7447 -137.9429 -136.7284 105.8714 -15.3267 137.9442 -101.3819 18.3341 23.3738 144.0476 -96.2363 -99.5177 21.1561 140.8721 -112.5973 70.4445 2.1532 -174.805 124.6685 -52.2898 115.3202 -65.9242 -124.7422 54.0134 -7.4907 171.265 -75.9071 104.0962 44.5465 -135.4502 162.7445 -17.2522 179.099 -0.4796 0.3415 -179.2371 -179.3272 0.5272 -0.5674 179.2869 -179.922 0.1964 0.0748 -179.8069 179.8473 0.355 -0.1494 -179.6417 0.0983 -179.8068 179.6798 -0.2252 0.3543 -179.7988 -179.4996 0.3473 0.0135 179.8799 179.8947 -0.2388 0.1361 -179.7151 179.6306 -0.2206 -0.3127 179.8658 179.5923 -0.2293 0.0859 179.9075 -179.7606 0.061 -0.0271 179.8239 -179.8934 -0.0423 -0.0479 -179.8988 179.8031 -0.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14742 LenP2D= 46384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.07D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00444 0.00546 0.00591 0.00641 0.00694 0.00756 0.00984 0.01184 0.01482 0.01497 0.02061 0.02073 0.02082 0.02092 0.02097 0.02099 0.02105 0.02105 0.02106 0.02107 0.02111 0.02112 0.02113 0.02118 0.02119 0.02133 0.02280 0.03347 0.03916 0.04260 0.04689 0.04939 0.05251 0.05493 0.05693 0.05882 0.05986 0.06428 0.06466 0.07575 0.08871 0.10046 0.10333 0.11076 0.11625 0.13375 0.13439 0.15967 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16011 0.17228 0.19337 0.20635 0.21671 0.21999 0.22000 0.22022 0.22038 0.22500 0.22728 0.23471 0.23538 0.23985 0.24333 0.24953 0.24993 0.25125 0.25359 0.25618 0.26199 0.28591 0.29754 0.31028 0.31274 0.31354 0.31559 0.31694 0.31790 0.31953 0.32077 0.32227 0.32466 0.33011 0.33201 0.34249 0.34444 0.34770 0.34870 0.34903 0.34922 0.34945 0.34959 0.34979 0.35040 0.35164 0.35228 0.37374 0.40062 0.41669 0.41685 0.41700 0.41739 0.45313 0.45410 0.45564 0.45831 0.45864 0.45940 0.46066 0.48797 0.89587 1.06390 RFO step: Lambda=-1.15586570D-07. 1 2 0.00153329 0.00000092 0.00000046 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.57225 3.50562 2.38829 2.35370 2.77711 2.65518 2.77698 2.79064 2.66447 2.79562 2.94191 2.95649 2.08621 2.91414 2.09773 2.07716 2.07823 2.88948 2.09018 2.09189 2.88705 2.08644 2.08541 2.67531 2.68302 2.68273 2.67957 2.67428 2.07472 2.66746 2.07302 2.66891 2.07292 2.67291 2.07312 2.67061 2.07089 2.67646 2.07069 2.67532 2.07099 2.67200 2.07096 2.07059 2.07111 1.60910 1.94365 2.18891 2.13669 1.92747 2.14102 2.11430 1.78164 1.97121 1.94651 1.90491 1.94098 1.91512 1.78658 1.97401 1.93282 1.93458 1.96764 1.87006 1.87711 1.88832 1.88419 1.96264 1.93372 1.91528 2.20530 2.20689 1.87099 2.16380 1.94344 2.17569 2.00094 1.83751 1.89566 1.91823 1.92275 1.88384 1.97094 1.83922 1.89081 1.93297 1.93225 1.89385 2.11232 2.09194 2.07892 2.09592 2.10611 2.08099 2.10503 2.08820 2.08994 2.10095 2.08005 2.10214 2.10081 2.08068 2.10169 2.10126 2.08381 2.09811 2.09392 2.09390 2.09536 2.09798 2.09175 2.09343 2.09686 2.09232 2.09398 2.09608 2.09180 2.09530 2.08955 2.09664 2.09698 2.09036 2.09623 2.09659 -0.41013 -2.53429 1.67723 -3.00494 0.15959 0.35891 -1.68398 2.43282 -2.95855 1.28175 -0.88464 3.01520 -0.13065 0.04334 -3.10251 -1.23660 2.93630 0.92224 1.71074 -0.39955 -2.41361 0.38720 2.46954 -1.71428 3.06540 -1.13545 0.96392 2.95957 -0.17776 0.27315 -2.86418 -1.07589 3.09511 1.07091 1.55434 -0.55785 -2.58205 -0.43096 -2.54075 1.64619 1.65911 -0.45068 -2.54692 -2.50877 1.66462 -0.43162 2.52386 -1.68216 0.46834 0.55516 2.63232 -1.50037 -1.57581 0.50135 2.65185 -1.85436 1.31036 0.14053 -2.97793 2.29402 -0.82444 2.02290 -1.12171 -2.19504 0.94354 -0.12142 3.01716 -1.41503 1.70704 0.64302 -2.51810 2.74457 -0.41655 -3.13845 0.01042 0.00613 -3.12817 3.13695 -0.01473 -0.00761 3.12390 3.12532 -0.01668 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0.00004 0.00012 -0.00014 -0.00006 0.00021 0.00029 0.00001 0.00009 0.00001 0.00009 -0.00002 0.00011 -0.00002 0.00011 0.00013 0.00005 0.00005 -0.00003 -0.00007 0.00016 0.00001 0.00024 -0.00001 0.00004 -0.00008 -0.00003 0.00002 0.00008 -0.00011 -0.00005 -0.00010 -0.00009 -0.00002 -0.00001 -0.00001 0.00001 -0.00025 -0.00023 0.00001 -0.00003 -0.00004 -0.00008 -0.00002 0.00002 -0.00007 -0.00003 0.00010 0.00010 0.00009 0.00009 -0.00004 -0.00004 -0.00007 -0.00007 0.00003 0.00008 0.00005 0.00008 0.00002 0.00006 0.00017 0.00012 0.00017 0.00029 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00010 -0.00006 0.00001 -0.00005 -0.00002 0.00000 0.00005 0.00000 -0.00004 0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00009 -0.00008 0.00019 -0.00019 -0.00011 0.00015 -0.00040 -0.00002 0.00001 0.00014 -0.00013 0.00007 -0.00007 -0.00013 -0.00012 0.00002 -0.00005 0.00010 0.00017 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0.00006 0.00040 0.00026 -0.00126 -0.00122 -0.00151 -0.00146 -0.00128 -0.00123 -0.00001 0.00008 -0.00032 -0.00023 0.00002 0.00011 0.00004 0.00014 -0.00001 0.00009 -0.00006 0.00007 -0.00001 0.00012 0.00013 0.00005 0.00004 -0.00004 -0.00007 0.00012 0.00002 0.00021 0.00001 0.00006 -0.00009 -0.00004 0.00003 0.00007 -0.00011 -0.00006 -0.00010 -0.00010 -0.00003 -0.00002 -0.00002 -0.00002 -0.00021 -0.00020 0.00001 -0.00003 -0.00004 -0.00008 -0.00003 0.00002 -0.00007 -0.00003 0.00010 0.00011 0.00010 0.00010 -0.00004 -0.00005 -0.00004 -0.00005 3.57228 3.50571 2.38833 2.35378 2.77714 2.65525 2.77715 2.79076 2.66464 2.79591 2.94190 2.95648 2.08621 2.91415 2.09770 2.07716 2.07821 2.88938 2.09013 2.09190 2.88700 2.08641 2.08541 2.67536 2.68302 2.68269 2.67965 2.67425 2.07473 2.66746 2.07302 2.66893 2.07291 2.67286 2.07311 2.67064 2.07088 2.67644 2.07069 2.67528 2.07099 2.67204 2.07095 2.07059 2.07110 1.60901 1.94357 2.18910 2.13650 1.92736 2.14117 2.11390 1.78162 1.97122 1.94665 1.90478 1.94105 1.91505 1.78645 1.97389 1.93285 1.93453 1.96773 1.87023 1.87706 1.88831 1.88409 1.96259 1.93377 1.91542 2.20539 2.20683 1.87096 2.16374 1.94343 2.17577 2.00098 1.83724 1.89562 1.91834 1.92281 1.88394 1.97094 1.83896 1.89068 1.93303 1.93244 1.89400 2.11217 2.09210 2.07891 2.09598 2.10609 2.08096 2.10505 2.08817 2.08994 2.10093 2.08004 2.10218 2.10083 2.08070 2.10165 2.10128 2.08378 2.09813 2.09390 2.09390 2.09538 2.09801 2.09172 2.09343 2.09686 2.09230 2.09400 2.09609 2.09179 2.09530 2.08955 2.09665 2.09697 2.09036 2.09624 2.09658 -0.41053 -2.53460 1.67681 -3.00469 0.15971 0.35939 -1.68335 2.43342 -2.95864 1.28181 -0.88461 3.01512 -0.13069 0.04377 -3.10204 -1.23658 2.93635 0.92234 1.71014 -0.40010 -2.41412 0.38788 2.47003 -1.71365 3.06519 -1.13585 0.96366 2.95919 -0.17818 0.27347 -2.86390 -1.07655 3.09456 1.07039 1.55279 -0.55929 -2.58346 -0.43164 -2.54119 1.64550 1.65838 -0.45117 -2.54766 -2.50964 1.66399 -0.43250 2.52435 -1.68175 0.46895 0.55573 2.63282 -1.49967 -1.57518 0.50190 2.65260 -1.85389 1.31069 0.14073 -2.97787 2.29442 -0.82418 2.02164 -1.12292 -2.19655 0.94208 -0.12270 3.01592 -1.41504 1.70711 0.64270 -2.51833 2.74459 -0.41644 -3.13841 0.01056 0.00613 -3.12809 3.13689 -0.01466 -0.00762 3.12402 3.12545 -0.01663 0.00301 -3.13906 -3.12536 0.01405 -0.00304 3.13637 0.00048 -3.13917 3.13468 -0.00497 0.00252 3.13709 -3.12900 0.00558 -0.00081 3.13312 3.14127 -0.00798 0.00086 -3.13735 -3.13853 0.00644 -0.00565 -3.14127 3.13400 -0.00162 0.00416 3.13979 -3.13041 0.00521 -0.00139 3.13592 -3.13532 0.00199 0.00137 -3.13594 3.13958 0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.007872 0.001533 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.855616e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 8 10 9 10 6 9 11 7 9 12 7 8 25 10 26 27 28 13 29 30 14 31 32 15 16 17 18 19 33 20 34 21 35 22 36 23 37 23 38 24 39 24 40 41 42 1.8904 1.8551 1.2638 1.2455 1.4696 1.4051 1.4695 1.4767 1.41 1.4794 1.5568 1.5645 1.104 1.5421 1.1101 1.0992 1.0998 1.529 1.1061 1.107 1.5278 1.1041 1.1036 1.4157 1.4198 1.4196 1.418 1.4152 1.0979 1.4116 1.097 1.4123 1.0969 1.4144 1.097 1.4132 1.0959 1.4163 1.0958 1.4157 1.0959 1.414 1.0959 1.0957 1.096 -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 = 0.0001|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 6 6 9 7 7 9 4 4 4 7 7 8 5 5 5 6 6 10 1 1 1 6 6 27 2 2 4 1 1 3 4 4 4 13 13 29 5 5 5 14 14 31 11 11 15 12 12 17 13 13 19 13 13 20 14 14 21 14 14 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 23 23 23 24 24 24 10 9 11 11 9 12 12 7 8 25 8 25 25 6 10 26 10 26 26 6 27 28 27 28 28 4 5 5 3 7 7 13 29 30 29 30 30 14 31 32 31 32 32 15 16 16 17 18 18 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 41 41 22 42 42 92.1946 111.3628 125.4155 122.4235 110.4358 122.6712 121.1403 102.0802 112.9421 111.5269 109.1431 111.2102 109.7282 102.3636 113.1026 110.7426 110.843 112.7373 107.1468 107.5507 108.1928 107.956 112.4509 110.794 109.7373 126.3545 126.4454 107.1996 123.9768 111.351 124.658 114.6457 105.2815 108.6135 109.9065 110.1652 107.9362 112.9268 105.3798 108.3356 110.7512 110.7097 108.5095 121.0272 119.8595 119.1131 120.0871 120.6713 119.2322 120.6091 119.6448 119.7448 120.3756 119.1779 120.444 120.3673 119.2145 120.4182 120.3936 119.3933 120.213 119.9727 119.9718 120.0553 120.2054 119.8485 119.9448 120.1412 119.8811 119.9762 120.0965 119.8514 120.0518 119.7222 120.1287 120.1482 119.7689 120.1051 120.1255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 10 10 10 8 8 9 9 9 11 11 11 6 6 11 11 6 6 6 9 9 9 9 9 9 12 12 12 7 7 12 12 7 7 7 9 9 9 4 4 4 8 8 8 25 25 25 4 4 4 7 7 7 25 25 25 5 5 6 6 26 26 4 4 29 29 30 30 5 5 31 31 32 32 11 11 16 16 11 11 15 15 12 12 18 18 12 12 17 17 13 13 33 33 13 13 34 34 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 10 10 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 6 27 28 3 7 7 8 25 7 8 25 2 5 2 5 13 29 30 13 29 30 6 10 26 6 10 26 2 4 2 4 14 31 32 14 31 32 5 10 26 5 10 26 5 10 26 1 27 28 1 27 28 1 27 28 1 3 1 3 1 3 15 16 15 16 15 16 17 18 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 22 36 22 36 23 37 23 37 23 38 23 38 24 39 24 39 24 40 24 40 20 41 20 41 19 41 19 41 22 42 22 42 21 42 21 -23.4987 -145.2042 96.0985 -172.1705 9.144 20.5642 -96.4847 139.3901 -169.5123 73.4388 -50.6864 172.7581 -7.4858 2.4833 -177.7606 -70.8522 168.2374 52.8404 98.0179 -22.8925 -138.2895 22.1851 141.4943 -98.2208 175.6345 -65.0563 55.2286 169.5709 -10.1849 15.6501 -164.1057 -61.6437 177.3366 61.3588 89.0569 -31.9627 -147.9405 -24.6922 -145.5745 94.3197 95.0602 -25.8221 -145.9279 -143.7422 95.3755 -24.7303 144.6066 -96.3809 26.8337 31.8081 150.8206 -85.9648 -90.2872 28.7253 151.9399 -106.2471 75.0782 8.0517 -170.623 131.4376 -47.2372 115.9038 -64.2691 -125.7664 54.0607 -6.9567 172.8704 -81.0751 97.806 36.8423 -144.2766 157.252 -23.8668 -179.8202 0.5973 0.3514 -179.2311 179.7338 -0.8441 -0.4358 178.9864 179.0677 -0.9554 0.1705 -179.8527 -179.0662 0.7982 -0.1756 179.6888 0.0271 -179.8646 179.6092 -0.2825 0.1427 179.7382 -179.2721 0.3234 -0.0407 179.5204 179.9827 -0.4562 0.0509 -179.7559 -179.8124 0.3808 -0.3243 -179.9799 179.5673 -0.0883 0.24 179.8956 -179.3551 0.3005 -0.0857 179.6687 -179.6463 0.1081 0.0806 -179.6737 179.887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,11,12,8,13,14,6,7,10,9,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,19.3,22.1,23.1/rA:42SO1O1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s4s5;s1s3s7;s4;s5;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.448010 0.000000 2.634179 5.405110 0.000000 3.951781 2.352422 4.696080 0.000000 3.670027 2.361002 3.079899 2.319276 0.000000 2.704524 3.573385 3.706926 1.492872 2.419213 0.000000 2.713671 3.556691 2.444008 2.380438 1.491608 1.567096 0.000000 1.813787 4.436195 3.844979 2.546149 3.320921 1.531901 2.543076 0.000000 4.349450 1.212561 4.414103 1.423832 1.438944 2.405909 2.388072 3.375274 0.000000 1.795251 4.683446 1.190480 3.634764 2.452745 2.554432 1.524017 2.687963 3.585375 0.000000 4.860921 2.945779 6.052497 1.479187 3.707011 2.598631 3.810546 3.149808 2.532534 4.938041 0.000000 4.795950 2.956924 3.359326 3.635776 1.484903 3.787751 2.544845 4.748287 2.520389 3.235692 4.990872 0.000000 4.856674 3.536930 6.419236 2.519769 4.337740 3.326055 4.529753 3.183228 3.271222 5.312350 1.511097 5.694836 0.000000 5.703453 3.579995 4.183417 4.088360 2.506405 4.276508 3.113733 5.534726 3.203381 4.076008 5.414247 1.509293 6.424899 0.000000 5.063865 4.920619 7.069170 3.565336 5.437941 3.960013 5.343172 3.404324 4.531148 5.926712 2.525558 6.869222 1.402075 7.600084 0.000000 5.272956 3.232111 6.561319 3.158340 4.356139 4.079395 4.929854 3.884708 3.313779 5.585028 2.523618 5.557349 1.402459 6.490143 2.426810 0.000000 6.639404 3.345797 5.463852 4.159617 3.222131 4.739194 3.955637 6.121894 3.313313 5.174572 5.237176 2.520345 6.384194 1.402759 7.630969 6.465888 0.000000 5.992355 4.923692 4.124431 5.040578 3.466863 4.881503 3.576921 6.112244 4.382885 4.270437 6.427424 2.524242 7.486007 1.401354 8.552040 7.674190 2.427611 0.000000 5.640497 5.811744 7.774040 4.756695 6.354163 5.078412 6.344049 4.234470 5.527806 6.698913 3.809897 7.762648 2.424449 8.656410 1.398041 2.797993 8.752973 9.638861 0.000000 5.824156 4.475195 7.311943 4.458221 5.455970 5.168694 5.997263 4.624981 4.583187 6.395030 3.807703 6.629565 2.423976 7.699782 2.798046 1.396802 7.758635 8.867970 2.421342 0.000000 7.676843 4.579024 6.452781 5.153013 4.491290 5.668530 4.964980 7.140697 4.539491 6.204243 6.125149 3.804487 7.413360 2.423588 8.604319 7.629779 1.396662 2.798995 9.808671 8.966232 0.000000 7.127876 5.830885 5.370464 5.887212 4.671060 5.789607 4.671332 7.134382 5.369823 5.476490 7.168844 3.808081 8.380545 2.423378 9.430800 8.676820 2.798427 1.398271 10.606831 9.941218 2.422082 0.000000 5.994543 5.630793 7.884498 5.120471 6.362393 5.595299 6.629828 4.777307 5.550493 6.910021 4.311702 7.658401 2.800688 8.701261 2.423655 2.423338 8.810405 9.781116 1.398324 1.399058 9.971025 10.838133 0.000000 7.894531 5.690578 6.415316 5.936912 5.089854 6.138400 5.268388 7.597620 5.435993 6.334295 7.036632 4.308497 8.349545 2.799212 9.455708 8.658747 2.423079 2.423659 10.685568 9.986685 1.399382 1.398213 10.925655 0.000000 3.284332 4.349323 4.292690 2.126870 3.293639 1.118365 2.226196 2.189180 3.233225 3.206290 2.949235 4.501022 3.897395 4.665500 4.332854 4.881684 5.023495 5.074384 5.559209 5.993130 5.714804 5.761322 6.283089 6.054220 0.000000 3.492615 4.129240 2.762953 2.992678 2.182868 2.230293 1.123116 3.413222 3.038450 2.163008 4.408018 2.727130 5.362290 2.736381 6.163139 5.868738 3.597903 2.853056 7.264009 7.013134 4.361044 3.773296 7.639774 4.436211 2.383226 0.000000 2.419867 5.276721 4.715910 3.170404 4.343391 2.201661 3.443124 1.104535 4.253312 3.586602 3.404007 5.771117 3.374454 6.431192 3.168709 4.331109 6.935640 6.939566 4.000482 4.966935 7.847830 7.853272 4.827800 8.270292 2.370737 4.134845 0.000000 2.413945 4.112442 4.355375 2.622681 3.436703 2.207313 3.127055 1.112505 3.256403 3.269104 2.944529 4.885285 2.511795 5.856621 2.798733 2.962888 6.361356 6.624002 3.430784 3.561836 7.493060 7.718667 3.767093 8.107162 3.053023 4.141895 1.774918 0.000000 5.853723 2.675347 6.758375 2.100151 4.071829 3.477458 4.456247 4.211858 2.699695 5.714118 1.122365 5.139977 2.157772 5.419608 3.276391 2.782782 4.967528 6.543556 4.456668 4.108315 5.780621 7.178831 4.791428 6.845183 3.785721 4.943126 4.522237 3.953573 0.000000 5.096802 3.937459 6.472150 2.105502 4.420903 2.787389 4.192389 3.333237 3.402462 5.318337 1.113999 5.708395 2.179948 5.951489 2.631782 3.449310 5.754299 6.810370 4.025426 4.599762 6.461552 7.417194 4.830528 7.260624 2.712222 4.619690 3.258374 3.390193 1.791277 0.000000 5.520228 2.670792 4.221792 4.048057 2.106046 4.500247 3.461499 5.359397 2.699970 4.107403 5.222847 1.119779 5.788051 2.172341 7.057237 5.400601 2.742926 3.343227 7.851523 6.404576 4.091213 4.515518 7.567591 4.815105 5.307450 3.785366 6.407951 5.278669 5.206687 6.081799 0.000000 4.609544 3.937421 2.679117 4.406601 2.106053 4.242212 2.794050 4.982206 3.408259 2.937939 5.807860 1.117710 6.381623 2.183412 7.459240 6.211545 3.439587 2.652749 8.262188 7.154925 4.593935 4.040987 8.126676 4.834331 4.969119 2.970463 6.028442 5.170893 6.088452 6.495402 1.791641 0.000000 5.172318 5.490341 7.279801 3.771495 5.816789 3.962965 5.478153 3.475333 4.965859 6.102335 2.736313 7.267073 2.166050 7.845251 1.087879 3.415617 7.863444 8.683523 2.154904 3.885885 8.714370 9.461176 3.406680 9.476347 4.052473 6.163655 2.939127 3.198427 3.550769 2.377904 7.588130 7.858242 0.000000 5.529616 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6.174985 8.411241 4.795936 6.706546 5.116307 6.576742 4.513768 5.812977 7.180544 3.865790 8.095133 2.459104 9.067733 1.415169 2.827163 9.298297 9.977568 0.000000 6.062446 4.960478 7.931526 4.474894 5.857942 5.116736 6.227094 4.483668 4.929870 6.807111 3.853741 7.010590 2.456654 8.201711 2.822445 1.411560 8.446078 9.284944 2.447023 0.000000 7.813824 4.876017 6.072958 5.666821 4.547813 6.069633 5.076876 7.443834 4.852229 6.109621 6.576076 3.854972 7.969100 2.457082 9.104815 8.323408 1.412324 2.826161 10.382248 9.699365 0.000000 7.027737 6.030263 4.722309 6.237951 4.659915 6.061892 4.710550 7.252372 5.559827 5.189670 7.461681 3.860871 8.752196 2.457792 9.768502 9.143057 2.826936 1.414443 10.996330 10.439721 2.447719 0.000000 6.402093 6.088493 8.581668 5.154788 6.782632 5.588183 6.890033 4.826446 5.894910 7.401790 4.371056 8.056821 2.842055 9.188898 2.449127 2.451547 9.457066 10.183463 1.413227 1.416319 10.650060 11.301723 0.000000 7.930026 5.959404 5.870315 6.410737 5.117787 6.513157 5.350635 7.854572 5.708021 6.136397 7.450623 4.368538 8.843657 2.840890 9.897206 9.270348 2.450898 2.450662 11.184882 10.629354 1.415719 1.413964 11.517619 0.000000 3.260861 4.409074 4.221686 2.137539 3.270787 1.103977 2.210419 2.198293 3.240773 3.112654 2.891883 4.625764 3.692396 5.025481 4.082757 4.671727 5.523390 5.443224 5.268464 5.732999 6.330307 6.261889 5.989013 6.668447 0.000000 3.607216 4.089174 2.709878 2.931646 2.138738 2.234217 1.110070 3.461776 2.965736 2.149345 4.264226 2.876592 5.349864 2.887074 6.154059 5.949794 3.685620 3.041612 7.328294 7.152855 4.441426 3.925067 7.769372 4.546190 2.425430 0.000000 2.465591 5.196525 4.809468 3.115766 4.238022 2.229208 3.468124 1.099188 4.151750 3.607922 3.511335 5.646140 3.238145 6.555976 3.255475 3.861643 7.247020 7.061699 3.884928 4.401714 8.293130 8.133396 4.413190 8.697928 2.411539 4.241619 0.000000 2.462664 3.997528 4.347397 2.606732 3.184621 2.208796 3.014235 1.099754 3.101584 3.199205 3.302827 4.480239 3.011617 5.672952 3.675252 3.018226 6.402401 6.388911 4.239316 3.678930 7.631491 7.622065 4.240223 8.176412 3.072492 4.061321 1.798372 0.000000 6.001685 2.505619 6.755788 2.059043 3.905698 3.449768 4.343463 4.282896 2.556495 5.703454 1.106077 5.009415 2.170965 5.528856 3.312606 2.814222 5.268132 6.671979 4.517044 4.160866 6.229441 7.455632 4.858344 7.264392 3.794898 4.734880 4.571943 4.111086 0.000000 5.451898 3.849968 6.528386 2.103171 4.314226 2.858301 4.121450 3.722358 3.316882 5.390382 1.106982 5.640247 2.174946 6.042217 2.649611 3.462167 5.969080 6.908928 4.061193 4.628972 6.776203 7.618281 4.870760 7.561071 2.697603 4.381592 3.684189 3.970493 1.789678 0.000000 5.447238 2.530403 4.337872 3.932926 2.067361 4.400149 3.453125 5.090731 2.581962 4.135821 5.083010 1.104094 5.881671 2.179078 7.199787 5.626958 2.732257 3.402885 8.126945 6.767231 4.113377 4.588056 7.939769 4.873102 5.306134 3.843340 6.139225 4.766018 4.912299 5.869995 0.000000 4.448900 3.877458 2.754358 4.364609 2.105601 4.214170 2.877172 4.717134 3.350814 2.931974 5.758920 1.103554 6.499517 2.178146 7.650158 6.372251 3.439252 2.688324 8.545703 7.418046 4.614822 4.088012 8.442922 4.875638 5.061863 3.246679 5.808388 4.609436 5.903882 6.418082 1.791777 0.000000 5.800824 5.652678 7.699139 3.807592 5.989359 4.067089 5.609531 4.043958 5.102840 6.463321 2.769902 7.435793 2.178807 8.097971 1.097897 3.440367 8.217743 8.896539 2.179401 3.920311 9.106352 9.724644 3.442148 9.823917 3.838543 6.090652 3.398631 4.226570 3.579630 2.394067 7.652861 8.018466 0.000000 5.566921 2.820748 6.741109 3.038946 4.121364 4.072810 4.854635 3.991090 3.036585 5.707348 2.740781 5.123755 2.176660 6.249941 3.435646 1.096996 6.379569 7.450487 3.924076 2.182914 7.654018 8.568746 3.448170 8.660870 4.882641 5.712065 4.382578 3.169032 2.705388 3.806364 4.759579 5.692191 4.342488 0.000000 6.976324 2.857744 5.775046 4.284371 3.284210 5.062323 4.315283 6.287451 3.194503 5.510825 5.101503 2.745299 6.340245 2.176876 7.618854 6.462840 1.096940 3.438951 8.792003 7.806413 2.183281 3.923857 8.875905 3.447440 5.601746 4.140059 7.172426 6.210506 4.607042 5.585685 2.541937 3.766568 7.827982 5.678016 0.000000 5.286688 5.521334 2.733844 5.512948 3.550246 5.043217 3.498930 5.874757 4.822661 3.451412 6.931713 2.759130 7.962067 2.177411 8.956921 8.193740 3.440550 1.097049 10.027197 9.346656 3.923199 2.183085 10.203944 3.445767 5.460730 3.075246 6.837764 6.187958 7.139008 7.257205 3.713078 2.460067 9.049101 7.651336 4.341915 0.000000 6.775693 7.213893 9.131445 5.686610 7.636212 5.862388 7.367086 5.211069 6.793253 7.900449 4.742657 9.056535 3.449680 9.988940 2.180170 3.923016 10.232781 10.833449 1.095866 3.441542 11.268873 11.818529 2.179319 12.023135 5.861211 8.068477 4.413770 5.072420 5.432777 4.744913 9.147730 9.482527 2.507352 5.019901 9.764576 10.853986 0.000000 6.573903 5.295022 8.337993 5.203709 6.277904 5.866336 6.809537 5.168086 5.415222 7.293434 4.727007 7.277685 3.447728 8.559558 3.918181 2.175508 8.825857 9.681479 3.440190 1.095759 10.133277 10.888414 2.180826 11.094955 6.593495 7.787329 5.207754 4.227845 4.902739 5.594563 6.909699 7.615246 5.016029 2.512783 8.144022 9.719034 4.347634 0.000000 8.707376 5.233142 7.113540 6.172819 5.332430 6.748769 5.921723 8.170863 5.396261 7.066638 6.886006 4.729686 8.309472 3.448472 9.442768 8.681570 2.176679 3.922066 10.739311 10.071838 1.095921 3.441205 11.023743 2.180758 6.962034 5.302366 8.969472 8.325516 6.396589 7.039831 4.823696 5.570983 9.420795 8.004871 2.513718 5.019105 11.622339 10.509752 0.000000 7.419252 7.051584 4.967407 7.081040 5.499450 6.733077 5.353962 7.855746 6.494499 5.606972 8.333844 4.737003 9.604768 3.448568 10.552153 10.037394 3.922834 2.178251 11.771869 11.307897 3.441985 1.095903 12.118683 2.179975 6.847583 4.517840 8.702231 8.307204 8.407337 8.428418 5.531488 4.783427 10.457597 9.507701 5.019748 2.511993 12.551297 11.772761 4.348359 0.000000 7.118352 7.081323 9.407732 6.218912 7.753679 6.582773 7.858473 5.686216 6.916760 8.254106 5.466761 8.994511 3.937766 10.182825 3.443042 3.444243 10.487362 11.167679 2.179978 2.182972 11.703863 12.318911 1.095711 12.568200 6.982798 8.770312 5.221290 5.072567 5.932892 5.946694 8.849724 9.316221 4.347880 4.354145 9.897827 11.141708 2.512063 2.513598 12.085724 13.123766 0.000000 8.890481 6.943681 6.803750 7.350821 6.180820 7.445219 6.333874 8.825638 6.719337 7.106431 8.316968 5.464519 9.753126 3.936862 10.763982 10.243087 3.443884 3.444250 12.084146 11.617869 2.182194 2.180832 12.475143 1.095983 7.499920 5.456361 9.624492 9.196812 8.104929 8.337370 5.948415 5.951764 10.622236 9.655004 4.353662 4.352194 12.892851 12.110677 2.513019 2.512845 13.537725 0.000000 0.4118916 0.1322616 0.1102098 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14545 LenP2D= 45520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.89D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1391.03910262303 -1390.82201098353 0.217091639506 -1391.32556655781 -0.503555574286 -1391.39657406579 -0.071007507979 -1391.45327524905 -0.056701183262 -1391.45759495557 -0.004319706520 -1391.45801107503 -0.000416119455 -1391.45811023750 -0.000099162471 -1391.45811625317 -0.000006015678 -1391.45830071440 -0.000184461230 -1391.45830361055 -0.000002896147 -1391.45830237066 0.000001239890 -1391.45830572578 -0.000003355121 -1391.45830585270 -0.000000126914 -1391.45830585959 -0.000000006893 -1391.45830585985 -0.000000000261 -1391.45830585977 0.000000000080 -1391.45830585980 -0.000000000032 -1391.45830586 18 1.386490866096e+03 -7.593524677669e+03 2.648441386237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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. 4.64389805e-01 -6.06516122e-01 1.42950005e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021976306 0.035544114 0.002931999 0.001007747 -0.054098531 -0.044469315 -0.061826734 0.053151505 -0.043119124 -0.002293303 0.013902029 -0.008432881 0.002228686 -0.009543447 0.018974174 -0.016872796 -0.019996631 0.003689955 -0.006129258 -0.012258531 0.001274393 0.024125414 -0.014448276 -0.001360357 -0.002407297 0.054402530 0.046188402 0.043027113 -0.050110552 0.041091905 -0.012906222 -0.013966673 0.004545870 0.006033180 0.007892744 -0.022177841 -0.005697983 -0.003166294 0.008724765 0.007846587 0.006303912 -0.006407242 0.001355431 -0.000910808 0.003390747 -0.007464601 -0.003496664 -0.009704362 0.005569773 -0.008376501 -0.002761620 -0.001153158 0.006361008 0.000462322 0.009032859 0.003140723 0.006533307 0.000692217 -0.000242664 -0.010179699 0.000058446 -0.010361932 0.001413172 -0.008099729 0.006373138 0.004984604 0.009832885 0.002559246 -0.004591681 -0.008189499 -0.004007584 0.005542291 0.001680503 0.004056293 -0.007748645 0.005459570 -0.001142498 -0.006814803 -0.002981328 0.001383827 -0.000880681 -0.007589511 0.002589920 0.004242910 0.000149056 0.009509207 0.001940225 -0.000123954 0.001017610 -0.004909562 0.001082436 0.003475482 0.008741802 0.001221349 -0.007640331 0.003233196 -0.001480436 0.000070309 0.006342777 -0.000165979 -0.000457011 0.000631646 0.001144146 -0.000482067 -0.001399583 0.001094050 0.004772334 -0.001528518 0.003911948 0.001380263 0.002601787 0.000506559 -0.000407647 -0.004019815 -0.000490027 -0.004526460 0.000388585 -0.003534445 0.002657761 0.002005958 0.004366335 0.001005631 -0.001872146 -0.003996336 -0.001908482 0.002501083 0.061826734 0.015871017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1391.48322490642 -1391.48330373048 -0.000078824060 -1391.48330391905 -0.000000188566 -1391.48342100195 -0.000117082898 -1391.48342308496 -0.000002083011 -1391.48342163558 0.000001449376 -1391.48342477946 -0.000003143882 -1391.48342484922 -0.000000069759 -1391.48342485005 -0.000000000824 -1391.48342485061 -0.000000000564 -1391.48342485056 0.000000000050 -1391.48342485066 -0.000000000095 -1391.48342485 12 1.385493441438e+03 -7.510696921397e+03 2.607604014511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264010 IEndB= 264010 NGot= 402653184 MDV= 402486755 LenX= 402486755 LenY= 402405658 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.113087 -18.789378 -18.740771 -14.041231 -14.040439 -10.027318 -10.025899 -9.982286 -9.978393 -9.950874 -9.947900 -9.939488 -9.925551 -9.918095 -9.917796 -9.916623 -9.916011 -9.915136 -9.912256 -9.907934 -9.907213 -9.907074 -9.904415 -9.904025 -7.714309 -5.736364 -5.732252 -5.725223 -0.989635 -0.973612 -0.903661 -0.851261 -0.788667 -0.779038 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0.12649 0.09014 0.10973 1.17473 0.81381 0.78998 0.52280 0.85062 0.88443 0.70236 0.06772 0.12030 0.21700 1.17426 0.81418 0.72702 0.73086 0.83777 0.87145 0.94913 0.06770 0.15565 0.23971 1.17427 0.81415 0.72738 0.73502 0.79766 0.97842 0.88134 0.05514 0.27658 0.14402 1.17441 0.81399 0.75836 0.37779 0.89033 0.77306 0.91671 -0.14126 0.19322 -0.25616 1.17441 0.81401 0.75595 0.38303 0.85962 0.91645 0.80566 -0.05056 -0.23921 0.11410 1.17440 0.81406 0.75141 0.55316 0.90937 0.77085 0.93146 0.07512 0.25045 0.20748 1.17439 0.81403 0.75199 0.56751 0.92637 0.76263 0.92404 0.11278 0.23038 0.10817 1.17440 0.81403 0.75277 0.56879 0.88229 0.92402 0.80339 0.14089 0.11618 0.20771 1.17440 0.81404 0.75310 0.56147 0.86841 0.94479 0.79693 0.08314 0.21063 0.19074 1.17442 0.81416 0.75586 0.52403 0.91607 0.76183 0.92459 0.09166 0.23520 0.02535 1.17442 0.81413 0.75573 0.52928 0.90443 0.75710 0.94059 -0.01572 0.23169 0.13940 1.17442 0.81414 0.75530 0.52680 0.86778 0.93825 0.79720 0.04922 0.13828 0.17233 1.17442 0.81415 0.75538 0.52506 0.87690 0.92308 0.80296 0.12999 0.02635 0.20615 1.17443 0.81417 0.75588 0.53675 0.92576 0.76234 0.91232 0.13179 0.23663 -0.01368 1.17443 0.81417 0.75578 0.53460 0.88243 0.91363 0.80395 0.16158 -0.01463 0.21057 0.51579 0.21568 0.50944 0.18801 0.51026 0.20494 0.50786 0.18035 0.50475 0.23233 0.51384 0.26409 0.50688 0.23605 0.51327 0.23537 0.51609 0.25228 0.51223 0.21535 0.51269 0.22385 0.51273 0.22065 0.51578 0.25575 0.51549 0.25288 0.51598 0.25692 0.51588 0.25618 0.51549 0.25296 0.51593 0.25542 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.235867 -0.282764 -0.154576 -0.196709 -0.189459 -0.117694 -0.108934 -0.719230 0.279783 -0.143743 -0.567734 -0.583980 0.499538 0.466545 -0.437744 -0.372292 -0.384478 -0.397651 -0.223171 -0.231053 -0.233727 -0.234438 -0.236406 -0.236509 0.268530 0.302552 0.284803 0.311788 0.262923 0.222072 0.257067 0.251358 0.231630 0.272414 0.263452 0.266617 0.228471 0.231633 0.227108 0.227938 0.231555 0.228649 0.00000 9.38811970e-01 -3.68478769e-01 1.24547511e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3862 -0.9366 3.1657 4.0734 -131.9485 -163.9291 -140.6563 6.3307 -1.8888 -3.7371 13.5628 -18.4178 4.8550 6.3307 -1.8888 -3.7371 60.5681 -155.8242 -48.7558 -11.0273 -33.8433 15.3686 32.0331 -27.3905 -10.6586 2.7032 -8927.9677 -2897.8357 -804.1141 315.2389 -313.5404 315.8092 -177.5571 -26.2773 -153.3728 -2130.8279 -1675.2014 -603.2314 -62.8265 -21.3551 30.7420 0 -1391.4834249 3.357E-9 3.159E-5 10.0836434,-13.6931819,3.6095385,4.7067185,-1.4042637,-2.7784068 C01 [X(C19H18N2O2S1)] 0.938812 -0.3684788 1.2454751 @ 0.000009198 0.000042022 -0.000013083 -0.000014034 -0.000051289 -0.000048251 -0.000049528 0.000060168 -0.000030823 -0.000023329 0.000054692 0.000021279 0.000060788 0.000079077 -0.000007010 -0.000035863 -0.000013148 0.000001867 0.000011415 0.000036767 0.000089523 0.000037607 -0.000039050 -0.000020320 0.000029640 -0.000039761 0.000036027 0.000034563 -0.000079931 0.000010029 0.000105239 -0.000071799 0.000018640 -0.000149488 -0.000028504 -0.000079638 -0.000063542 -0.000011278 -0.000048825 0.000051938 -0.000043444 -0.000020147 0.000024214 0.000023436 0.000014230 0.000007768 -0.000013442 -0.000008690 0.000011756 0.000018911 0.000015321 -0.000041582 0.000014919 0.000023928 -0.000009455 0.000002989 0.000023439 0.000014355 0.000000367 0.000018493 -0.000020239 0.000003236 0.000014855 0.000016408 0.000021869 -0.000013986 -0.000001801 -0.000002931 -0.000025908 0.000004421 -0.000027093 0.000000097 0.000010267 0.000020542 -0.000002085 0.000004606 -0.000009538 -0.000016055 -0.000011722 0.000005739 0.000004534 -0.000020681 0.000014055 -0.000002445 -0.000020991 0.000031644 -0.000002492 -0.000001701 0.000009926 0.000004833 0.000023062 -0.000003762 0.000017675 0.000016060 0.000006304 0.000014320 -0.000000716 0.000001495 0.000001599 -0.000002011 0.000001151 0.000004789 -0.000004575 -0.000005095 0.000005239 -0.000000898 -0.000009748 -0.000002513 -0.000001003 0.000002186 -0.000003256 -0.000004579 -0.000002658 -0.000004448 0.000001026 -0.000001466 0.000004293 0.000001941 0.000000115 0.000001261 -0.000002197 0.000000892 -0.000004929 0.000003664 0.000001436 0.000008631 320.2804999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,11,12,8,13,14,6,7,10,9,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,19.3,22.1,23.1/rA:42SO1O1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s4s5;s1s3s7;s4;s5;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000118509 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,11,12,8,13,14,6,7,10,9,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,19.3,22.1,23.1/rA:42SO1O1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s4s5;s1s3s7;s4;s5;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2623.inp" -scrdir="/scratch/" chk=000118509-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 000118509 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000066 0.075354 0.026709 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.046283e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2126.1160082320 284 660 284 89 89 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,11,12,8,13,14,6,7,10,9,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,19.3,22.1,23.1/rA:42SO1O1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s4s5;s1s3s7;s4;s5;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603928 0.000000 2.752319 5.570319 0.000000 4.048064 2.382586 4.750504 0.000000 3.737153 2.387982 3.191541 2.265801 0.000000 2.793703 3.592585 3.737902 1.469583 2.364075 0.000000 2.811141 3.588687 2.472633 2.353905 1.476741 1.556790 0.000000 1.890356 4.406436 3.922217 2.529782 3.214728 1.564508 2.543362 0.000000 4.449649 1.263826 4.514589 1.405061 1.409975 2.374491 2.371246 3.305818 0.000000 1.855097 4.809952 1.245522 3.658067 2.519113 2.551479 1.542095 2.698779 3.649225 0.000000 5.120203 2.950955 6.178871 1.469514 3.674702 2.611915 3.787290 3.334253 2.519484 5.039099 0.000000 4.734581 2.952629 3.352212 3.658500 1.479380 3.800648 2.593832 4.585165 2.516737 3.220201 4.989643 0.000000 5.203153 3.786319 6.804519 2.524174 4.536696 3.320873 4.650000 3.324307 3.461258 5.601458 1.529049 5.884465 0.000000 5.683153 3.715945 3.876898 4.340809 2.506696 4.471353 3.179668 5.568655 3.352749 3.951468 5.604045 1.527763 6.758831 0.000000 5.598517 5.174316 7.556461 3.594068 5.681899 4.011986 5.509416 3.775499 4.734978 6.314548 2.563940 7.099933 1.415712 7.930107 0.000000 5.463530 3.647769 7.024006 3.160272 4.656954 4.018533 5.093080 3.744924 3.604049 5.892000 2.552548 5.839927 1.419793 6.929509 2.444574 0.000000 6.770422 3.601716 5.216515 4.586479 3.282450 5.067313 4.068999 6.335895 3.594823 5.134148 5.589798 2.554216 6.878976 1.419639 8.089980 7.100187 0.000000 5.843401 5.054016 3.551538 5.274077 3.433568 5.056086 3.599245 6.107674 4.502473 3.993101 6.607381 2.560241 7.770980 1.417970 8.828644 8.043552 2.447881 0.000000 6.188494 6.174985 8.411241 4.795936 6.706546 5.116306 6.576741 4.513768 5.812977 7.180544 3.865789 8.095133 2.459103 9.067732 1.415169 2.827164 9.298297 9.977568 0.000000 6.062446 4.960478 7.931526 4.474895 5.857942 5.116737 6.227094 4.483668 4.929870 6.807110 3.853741 7.010590 2.456654 8.201712 2.822445 1.411561 8.446078 9.284945 2.447023 0.000000 7.813824 4.876017 6.072958 5.666820 4.547813 6.069633 5.076876 7.443835 4.852228 6.109621 6.576075 3.854972 7.969100 2.457082 9.104815 8.323408 1.412325 2.826161 10.382248 9.699365 0.000000 7.027737 6.030263 4.722310 6.237951 4.659915 6.061893 4.710551 7.252373 5.559827 5.189670 7.461681 3.860871 8.752196 2.457792 9.768503 9.143057 2.826937 1.414443 10.996329 10.439722 2.447719 0.000000 6.402093 6.088493 8.581667 5.154788 6.782632 5.588182 6.890033 4.826446 5.894910 7.401789 4.371056 8.056821 2.842055 9.188898 2.449127 2.451548 9.457066 10.183463 1.413228 1.416319 10.650060 11.301723 0.000000 7.930027 5.959404 5.870316 6.410737 5.117787 6.513157 5.350636 7.854573 5.708021 6.136398 7.450623 4.368538 8.843657 2.840891 9.897206 9.270348 2.450899 2.450663 11.184881 10.629355 1.415719 1.413964 11.517619 0.000000 3.260861 4.409074 4.221686 2.137539 3.270787 1.103977 2.210419 2.198294 3.240773 3.112654 2.891882 4.625764 3.692396 5.025482 4.082757 4.671726 5.523390 5.443225 5.268463 5.732999 6.330307 6.261889 5.989013 6.668447 0.000000 3.607216 4.089174 2.709878 2.931646 2.138737 2.234217 1.110070 3.461776 2.965735 2.149345 4.264225 2.876592 5.349864 2.887074 6.154059 5.949793 3.685620 3.041613 7.328294 7.152855 4.441426 3.925067 7.769371 4.546190 2.425430 0.000000 2.465590 5.196525 4.809467 3.115766 4.238021 2.229208 3.468123 1.099188 4.151750 3.607921 3.511335 5.646140 3.238146 6.555976 3.255476 3.861644 7.247020 7.061700 3.884929 4.401715 8.293130 8.133396 4.413190 8.697928 2.411538 4.241619 0.000000 2.462664 3.997529 4.347397 2.606733 3.184620 2.208796 3.014234 1.099754 3.101585 3.199204 3.302826 4.480239 3.011617 5.672953 3.675252 3.018226 6.402401 6.388911 4.239316 3.678930 7.631491 7.622066 4.240223 8.176412 3.072492 4.061320 1.798372 0.000000 6.001686 2.505619 6.755787 2.059043 3.905698 3.449768 4.343463 4.282897 2.556495 5.703454 1.106077 5.009415 2.170965 5.528856 3.312607 2.814223 5.268132 6.671979 4.517044 4.160868 6.229441 7.455632 4.858345 7.264392 3.794898 4.734880 4.571943 4.111087 0.000000 5.451898 3.849968 6.528386 2.103171 4.314226 2.858300 4.121450 3.722359 3.316881 5.390382 1.106982 5.640247 2.174947 6.042217 2.649611 3.462167 5.969080 6.908928 4.061193 4.628973 6.776203 7.618282 4.870760 7.561071 2.697603 4.381592 3.684190 3.970493 1.789678 0.000000 5.447238 2.530404 4.337872 3.932926 2.067361 4.400149 3.453125 5.090731 2.581962 4.135821 5.083010 1.104095 5.881671 2.179078 7.199788 5.626957 2.732257 3.402886 8.126944 6.767231 4.113378 4.588056 7.939769 4.873103 5.306134 3.843340 6.139225 4.766018 4.912299 5.869995 0.000000 4.448900 3.877458 2.754358 4.364609 2.105601 4.214171 2.877173 4.717135 3.350815 2.931974 5.758920 1.103554 6.499517 2.178147 7.650159 6.372251 3.439251 2.688325 8.545703 7.418047 4.614822 4.088012 8.442922 4.875638 5.061864 3.246680 5.808389 4.609436 5.903882 6.418082 1.791777 0.000000 5.800824 5.652678 7.699138 3.807592 5.989359 4.067089 5.609532 4.043959 5.102840 6.463321 2.769903 7.435793 2.178807 8.097971 1.097897 3.440367 8.217743 8.896539 2.179401 3.920311 9.106352 9.724645 3.442149 9.823917 3.838543 6.090652 3.398632 4.226571 3.579630 2.394067 7.652861 8.018466 0.000000 5.566921 2.820748 6.741108 3.038946 4.121364 4.072809 4.854635 3.991089 3.036585 5.707348 2.740781 5.123755 2.176661 6.249941 3.435647 1.096995 6.379569 7.450487 3.924076 2.182915 7.654018 8.568746 3.448170 8.660870 4.882641 5.712065 4.382578 3.169032 2.705389 3.806365 4.759579 5.692191 4.342489 0.000000 6.976325 2.857744 5.775045 4.284371 3.284211 5.062323 4.315283 6.287451 3.194503 5.510825 5.101502 2.745299 6.340246 2.176876 7.618855 6.462840 1.096940 3.438951 8.792003 7.806414 2.183281 3.923857 8.875905 3.447440 5.601747 4.140059 7.172427 6.210506 4.607042 5.585685 2.541937 3.766567 7.827982 5.678016 0.000000 5.286689 5.521335 2.733844 5.512948 3.550246 5.043217 3.498931 5.874757 4.822662 3.451413 6.931713 2.759130 7.962068 2.177411 8.956922 8.193740 3.440550 1.097048 10.027197 9.346657 3.923199 2.183085 10.203944 3.445767 5.460730 3.075247 6.837764 6.187958 7.139009 7.257206 3.713079 2.460068 9.049101 7.651337 4.341915 0.000000 6.775693 7.213893 9.131445 5.686611 7.636212 5.862388 7.367086 5.211069 6.793254 7.900449 4.742657 9.056536 3.449680 9.988940 2.180170 3.923017 10.232782 10.833450 1.095866 3.441542 11.268874 11.818530 2.179319 12.023135 5.861210 8.068477 4.413770 5.072421 5.432777 4.744914 9.147730 9.482528 2.507352 5.019902 9.764577 10.853987 0.000000 6.573903 5.295022 8.337992 5.203709 6.277904 5.866335 6.809536 5.168085 5.415222 7.293433 4.727007 7.277686 3.447727 8.559558 3.918180 2.175508 8.825857 9.681479 3.440190 1.095759 10.133277 10.888414 2.180826 11.094955 6.593494 7.787329 5.207754 4.227845 4.902740 5.594563 6.909699 7.615246 5.016029 2.512783 8.144022 9.719034 4.347634 0.000000 8.707376 5.233141 7.113539 6.172818 5.332430 6.748768 5.921723 8.170863 5.396260 7.066637 6.886005 4.729685 8.309472 3.448470 9.442768 8.681569 2.176678 3.922066 10.739310 10.071838 1.095920 3.441204 11.023743 2.180757 6.962034 5.302365 8.969471 8.325515 6.396588 7.039831 4.823696 5.570983 9.420795 8.004870 2.513717 5.019105 11.622339 10.509752 0.000000 7.419252 7.051584 4.967408 7.081039 5.499450 6.733077 5.353963 7.855746 6.494499 5.606972 8.333843 4.737002 9.604768 3.448568 10.552153 10.037394 3.922834 2.178250 11.771869 11.307898 3.441985 1.095902 12.118682 2.179975 6.847584 4.517841 8.702231 8.307204 8.407337 8.428418 5.531488 4.783427 10.457597 9.507701 5.019748 2.511993 12.551297 11.772761 4.348358 0.000000 7.118351 7.081322 9.407731 6.218912 7.753679 6.582772 7.858472 5.686215 6.916760 8.254105 5.466760 8.994510 3.937766 10.182824 3.443042 3.444244 10.487361 11.167679 2.179978 2.182972 11.703863 12.318911 1.095711 12.568200 6.982797 8.770311 5.221290 5.072566 5.932892 5.946694 8.849723 9.316221 4.347880 4.354145 9.897827 11.141708 2.512063 2.513598 12.085723 13.123766 0.000000 8.890481 6.943681 6.803750 7.350821 6.180820 7.445219 6.333874 8.825639 6.719337 7.106431 8.316968 5.464519 9.753126 3.936862 10.763982 10.243087 3.443885 3.444250 12.084146 11.617869 2.182194 2.180832 12.475143 1.095983 7.499920 5.456360 9.624491 9.196811 8.104929 8.337370 5.948416 5.951764 10.622236 9.655004 4.353662 4.352193 12.892851 12.110677 2.513019 2.512844 13.537725 0.000000 C19H18N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2804999999998 AuxInfo=1/0/N:23,24,19,20,21,22,15,16,17,18,11,12,8,13,14,6,7,10,9,4,5,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,18.3,19.3,22.1,23.1/rA:42SO1O1NNCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5s6;s1s6;s2s4s5;s1s3s7;s4;s5;s11;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19s20;s21s22;s6;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4118916 0.1322616 0.1102098 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= 17020 NPrTT= 86462 LenC2= 14545 LenP2D= 45520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.89D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 271 271 271 271 271 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1391.06465269227 -1390.63512170094 0.429530991330 -1391.33416837942 -0.699046678484 -1391.44593935581 -0.111770976394 -1391.47737303863 -0.031433682819 -1391.48301574668 -0.005642708044 -1391.48324778601 -0.000232039335 -1391.48332180977 -0.000074023753 -1391.48333740238 -0.000015592618 -1391.48337020777 -0.000032805383 -1391.48336754212 0.000002665646 -1391.48337204163 -0.000004499507 -1391.48337490848 -0.000002866851 -1391.48337530858 -0.000000400099 -1391.48337532170 -0.000000013124 -1391.48337532208 -0.000000000377 -1391.48337532206 0.000000000015 -1391.48337532208 -0.000000000010 -1391.48337532 18 1.385493684373e+03 -7.510697630205e+03 2.607604562278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652476 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= 750000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.21D+02 7.59D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.95D+02 4.45D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.81D+00 2.13D-01. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.05D-03 2.68D-03. 102 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.58D-07 2.60D-05. 12 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.19D-11 4.50D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.44D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 621 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.247 -8.543 209.168 -13.784 -0.628 172.315 522.159 -14.525 414.725 -25.058 -12.855 355.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7913.600S Tue Oct 3 13:16:40 2017 -88.11307 -18.78937 -18.74078 -14.04124 -14.04043 -10.02732 -10.02589 -9.98229 -9.97840 -9.95088 -9.94789 -9.93949 -9.92556 -9.91810 -9.91780 -9.91662 -9.91601 -9.91512 -9.91226 -9.90792 -9.90720 -9.90706 -9.90441 -9.90401 -7.71429 -5.73635 -5.73223 -5.72521 -0.98963 -0.97361 -0.90367 -0.85126 -0.78867 -0.77903 -0.77404 -0.72074 -0.69952 -0.68543 -0.68408 -0.67399 -0.66402 -0.64979 -0.61181 -0.57397 -0.55555 -0.54841 -0.54609 -0.53163 -0.52167 -0.50630 -0.49095 -0.46987 -0.46647 -0.45461 -0.43824 -0.42759 -0.42156 -0.41789 -0.41189 -0.40862 -0.40367 -0.39618 -0.38513 -0.38350 -0.37949 -0.37792 -0.37244 -0.36751 -0.36210 -0.35529 -0.35232 -0.34925 -0.34131 -0.33331 -0.32141 -0.31614 -0.31392 -0.30794 -0.30701 -0.29719 -0.24598 -0.23877 -0.23735 -0.23341 -0.22974 -0.22718 -0.22281 -0.21463 -0.20615 -0.08790 -0.05332 -0.04881 -0.04338 -0.03916 -0.02932 -0.00246 0.01752 0.05852 0.07146 0.07832 0.08137 0.08940 0.09051 0.09758 0.09956 0.10540 0.11207 0.12245 0.12442 0.12797 0.13135 0.13313 0.13557 0.13915 0.14060 0.14930 0.15090 0.15671 0.15851 0.16317 0.16970 0.17270 0.17927 0.18586 0.20199 0.21024 0.21292 0.22130 0.22383 0.22799 0.23289 0.23842 0.24765 0.25100 0.25985 0.26598 0.26992 0.27851 0.28495 0.28744 0.29306 0.30209 0.30395 0.30582 0.31419 0.32058 0.32517 0.33269 0.33669 0.33984 0.34282 0.35308 0.35528 0.35732 0.35986 0.36460 0.36768 0.36981 0.37099 0.37527 0.38750 0.39055 0.39230 0.39565 0.39682 0.40564 0.40901 0.41520 0.42106 0.42619 0.43162 0.43661 0.45016 0.45479 0.46643 0.47034 0.47598 0.48020 0.48717 0.49473 0.50564 0.50927 0.52194 0.53270 0.53773 0.55998 0.57005 0.58082 0.59821 0.60318 0.60933 0.60985 0.61824 0.62270 0.63067 0.63789 0.65145 0.66476 0.66630 0.68687 0.68939 0.69603 0.71037 0.71546 0.73567 0.74817 0.76512 0.77262 0.78207 0.79937 0.81613 0.84289 0.84944 0.85772 0.87771 0.88251 0.90011 0.91036 0.91542 0.92097 0.93605 0.95010 0.97461 0.99296 0.99527 1.00690 1.01175 1.01909 1.02871 1.03541 1.04445 1.04799 1.08047 1.09103 1.10523 1.12165 1.13550 1.14782 1.15965 1.16985 1.19592 1.19995 1.22359 1.26222 1.27444 1.32035 1.33496 1.35569 1.38952 1.42036 1.47275 1.48903 1.50433 1.59797 1.68740 1.73696 5.10438 5.11660 5.19738 7.41094 22.29197 22.32040 22.37821 22.43500 22.50842 22.52341 22.53767 22.54839 22.55591 22.58838 22.60583 22.61732 22.62756 22.65607 22.66085 22.67051 22.67712 22.76736 22.77842 31.49848 31.53582 41.52324 41.57541 191.66187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.235893 -0.282716 -0.154619 -0.196615 -0.189540 -0.117886 -0.108906 -0.719176 0.279789 -0.143622 -0.567861 -0.584104 0.499462 0.466669 -0.437626 -0.372313 -0.384567 -0.397594 -0.223158 -0.230977 -0.233713 -0.234411 -0.236443 -0.236575 0.268557 0.302563 0.284787 0.311799 0.262974 0.222106 0.257134 0.251337 0.231549 0.272446 0.263430 0.266597 0.228465 0.231601 0.227081 0.227920 0.231578 0.228686 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O N N C C C C C C C C C C C C C C C C C C C 0.235893 -0.282716 -0.154619 -0.196615 -0.189540 0.150670 0.193657 -0.122590 0.279789 -0.143622 -0.082780 -0.075633 0.499462 0.466669 -0.206078 -0.099867 -0.121137 -0.130997 0.005307 0.000623 -0.006632 -0.006491 -0.004865 -0.007889 0.00000 -9.67163422e-01 -1.32013639e-01 -1.27156295e+00 3.03246850e+02 -8.54308802e+00 2.09168151e+02 -1.37842289e+01 -6.28361357e-01 1.72315152e+02 -10.0016 -7.1784 -0.0002 0.0010 0.0018 0.7100 16.6476 22.9035 28.2452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1939 22.7810 28.1724 38.5382 43.7785 46.0209 62.8390 90.1171 118.0300 137.4393 150.4510 185.7401 189.7466 236.5961 251.1813 320.6364 331.5085 362.8222 369.4843 385.1874 404.1179 404.2356 420.3336 456.8648 458.5847 495.7864 510.0418 556.1144 582.7748 606.4835 615.8732 616.3648 646.2164 682.1296 693.6444 700.6178 705.9549 710.0021 715.3959 755.3016 766.3898 793.8574 809.7854 814.5906 860.8345 863.0622 863.9842 876.7239 921.6398 936.7752 949.1512 957.2514 984.2169 985.9897 989.1000 989.4906 993.2345 1000.0065 1002.0394 1025.8288 1026.6584 1049.5888 1068.4871 1074.1679 1087.3952 1111.4090 1124.9885 1156.6257 1173.2419 1173.5792 1188.5027 1190.7393 1200.9386 1207.2527 1213.5017 1231.5768 1254.0504 1267.0731 1284.9705 1290.9926 1312.9824 1329.6210 1332.2044 1349.8754 1353.3780 1354.6007 1378.3728 1384.7761 1398.4653 1442.7115 1443.5465 1449.1693 1449.7427 1463.9286 1482.9113 1484.0038 1592.6623 1593.9536 1612.1603 1612.5295 1640.5539 1647.1816 2963.2426 2990.2002 3023.7718 3035.8251 3051.6369 3060.2256 3083.3177 3110.6863 3120.8184 3123.5501 3124.7097 3134.3063 3135.7536 3142.0012 3146.4656 3146.5403 3162.6202 3163.9195 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