Gaussian 09 GINC-KIMIK2078 CBGUSER 000284384 EM64L-G09RevD.01 29-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 284.2450999999998 0 1 AuxInfo=1/0/N:10,18,21,16,17,19,20,12,13,14,15,7,6,9,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:39SOO1O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s6;s8;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s7;s7;s8;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28745.inp" -scrdir="/scratch/" chk=000284384.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 000284384 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 32 16 16 16 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 15.9949146 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 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 (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 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 4 6 8 6 7 9 22 10 23 8 24 25 11 26 12 13 27 28 29 14 15 16 30 17 31 19 32 20 33 18 34 18 35 36 21 37 21 38 39 1.6938 1.4419 1.435 1.7727 1.442 1.5465 1.5396 1.5163 1.1256 1.5208 1.1244 1.5394 1.1115 1.1107 1.5153 1.1189 1.4025 1.4034 1.1008 1.0993 1.0999 1.4036 1.4 1.3981 1.089 1.397 1.0892 1.3967 1.0882 1.3983 1.0926 1.3979 1.0892 1.3988 1.0893 1.0883 1.3995 1.0888 1.3977 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 9 1 1 1 5 5 10 5 5 5 8 8 24 2 2 2 7 7 11 5 5 12 6 6 6 27 27 28 8 8 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 6 4 6 6 8 7 9 22 9 22 22 5 10 23 10 23 23 8 24 25 24 25 25 7 11 26 11 26 26 12 13 13 27 28 29 28 29 29 14 15 15 16 30 30 17 31 31 19 32 32 20 33 33 18 34 34 18 35 35 17 36 36 21 37 37 21 38 38 20 39 39 106.9237 103.5864 102.8771 121.2829 108.1158 112.2398 116.6501 111.4932 110.296 108.1898 110.7162 107.227 108.7993 109.828 110.2565 108.5489 111.6322 108.38 108.1094 111.9283 111.179 109.3312 110.1197 109.5596 104.4487 110.6353 106.4256 105.7426 112.4752 110.8544 110.4058 119.4305 121.0947 119.4747 112.1121 112.6895 110.8842 106.5828 107.1527 107.0916 118.9364 121.1438 119.9174 120.1757 120.2252 119.5989 120.1654 120.2116 119.6229 119.8705 120.4016 119.7273 119.9643 119.5144 120.5096 120.2052 119.8062 119.9886 120.2229 119.8301 119.9471 119.7562 120.1448 120.099 120.2013 119.8599 119.9384 120.1615 119.7793 120.0586 119.8815 120.0081 120.1096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 7 7 22 22 1 1 1 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 2 2 7 7 26 26 5 5 13 13 5 5 12 12 8 8 15 15 8 8 14 14 9 9 30 30 9 9 31 31 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 37 37 15 15 38 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 8 8 8 5 10 23 5 10 23 5 10 23 7 11 26 1 10 23 1 10 23 1 10 23 8 24 25 8 24 25 8 24 25 12 13 12 13 12 13 27 28 29 27 28 29 27 28 29 2 11 26 2 11 26 2 11 26 14 15 14 15 14 15 16 30 16 30 17 31 17 31 19 32 19 32 20 33 20 33 18 34 18 34 18 35 18 35 21 37 21 37 21 38 21 38 17 36 17 36 16 36 16 36 20 39 20 39 19 39 19 39 51.0541 -179.7532 -62.7092 25.891 -97.5298 144.2207 -86.9996 149.5796 31.3301 136.612 13.1912 -105.0583 30.6439 153.116 -89.4473 32.2204 154.8309 -86.2136 155.6542 -81.7353 37.2201 -85.4525 37.158 156.1135 -72.8807 50.7368 165.5396 163.9246 -72.4578 42.3449 45.3713 168.9888 -76.2085 111.4683 -68.4168 -124.6476 55.4674 -7.0528 173.0622 -58.2211 62.0289 -177.9398 179.414 -60.3361 59.6953 60.2978 -179.4522 -59.4208 37.3593 -81.5081 154.3406 -86.852 154.2806 30.1293 158.8076 39.9401 -84.2112 167.4973 -11.9437 -71.199 109.3601 53.2002 -126.2408 -179.8983 0.2864 -0.0113 -179.8267 179.9226 -0.1895 0.0375 179.9255 179.8771 -0.4162 -0.6749 179.0318 179.9854 1.2179 0.5499 -178.2176 0.0007 -179.9437 179.8172 -0.1273 -0.0533 179.9363 -179.9419 0.0477 0.2883 -179.9336 -179.4203 0.3578 -0.0375 -179.7331 178.7176 -0.9781 -0.0161 -179.9753 179.9283 -0.0309 0.0424 -179.9985 -179.9472 0.012 0.2237 179.8943 -179.5542 0.1164 -0.3498 179.9799 179.345 -0.3253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12413 LenP2D= 39411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.99D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00291 0.00482 0.00501 0.00560 0.01450 0.01463 0.01495 0.02037 0.02068 0.02086 0.02088 0.02092 0.02092 0.02105 0.02107 0.02110 0.02113 0.02114 0.02116 0.02118 0.02119 0.02121 0.02155 0.02818 0.03188 0.03652 0.04520 0.04739 0.04824 0.05097 0.05465 0.05523 0.05835 0.05982 0.06188 0.07003 0.08181 0.08375 0.08436 0.09926 0.12576 0.13899 0.14508 0.15524 0.15850 0.15960 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16005 0.16011 0.16039 0.16088 0.16861 0.18183 0.18753 0.19714 0.21989 0.21998 0.22006 0.22010 0.22726 0.23514 0.23592 0.24631 0.25038 0.25539 0.27833 0.28032 0.30161 0.30576 0.30841 0.31099 0.31324 0.31679 0.32449 0.32661 0.32684 0.33645 0.33707 0.33867 0.34592 0.34895 0.34904 0.34920 0.34936 0.34947 0.34975 0.35007 0.35017 0.35404 0.38249 0.41642 0.41658 0.41669 0.41852 0.45249 0.45314 0.45600 0.45790 0.45830 0.45929 0.46073 0.49145 0.49388 1.01317 RFO step: Lambda=-1.49634276D-07. 1 2 3 0.00186327 0.00000152 0.00000000 0.00000079 0.00000012 0.00000012 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 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 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 3.55597 3.07000 3.04657 3.79359 2.80840 2.92941 2.94193 2.89814 2.09093 2.87644 2.08799 2.95750 2.09127 2.08443 2.88698 2.09213 2.67856 2.68381 2.08258 2.08577 2.08986 2.67972 2.67643 2.67082 2.07281 2.66792 2.07332 2.66813 2.07402 2.67124 2.06765 2.67127 2.07043 2.67323 2.07043 2.07012 2.67394 2.07064 2.67098 2.07091 2.07052 1.91759 1.81812 1.69903 2.10959 1.90033 1.97144 1.95348 1.95826 1.87802 1.88516 1.96185 1.88832 1.88977 1.87448 1.86949 1.72282 2.03448 1.94767 1.98236 1.96422 1.91670 1.90648 1.90660 1.88978 1.87791 1.94626 1.84164 1.89584 1.97154 1.89657 1.91028 2.09842 2.11260 2.07215 1.95365 1.94450 1.89497 1.88515 1.89230 1.89171 2.07309 2.12819 2.08163 2.10727 2.08469 2.09116 2.10547 2.09595 2.08169 2.10283 2.09183 2.08851 2.09774 2.07977 2.10497 2.09654 2.09152 2.09512 2.09800 2.09112 2.09406 2.08691 2.09815 2.09812 2.09593 2.09114 2.09607 2.10106 2.08898 2.09311 2.08706 2.09708 2.09899 0.81513 3.09873 -1.16013 0.40028 -1.79774 2.42464 -1.58890 2.49627 0.43546 2.29963 0.10161 -1.95919 0.70592 2.85266 -1.38368 0.67350 2.76962 -1.19644 2.84036 -1.34671 0.97041 -1.40626 0.68985 3.00698 -1.39073 0.73729 2.79294 2.77299 -1.38217 0.67348 0.68718 2.81520 -1.41233 1.94203 -1.19490 -2.17648 0.96978 -0.09152 3.05474 -1.02800 1.08493 -3.11629 -3.12679 -1.01386 1.06812 0.85513 2.96806 -1.23315 0.56104 -1.50964 2.65021 -1.57270 2.63981 0.51648 2.67015 0.59948 -1.52386 2.72721 -0.43991 -1.42544 1.69063 0.69015 -2.47697 3.14083 0.01105 -0.00533 -3.13511 -3.14068 -0.01160 0.00552 3.13459 3.09938 -0.04844 -0.01738 3.11798 -3.10385 0.07788 0.01210 -3.08936 0.00402 -3.13609 3.13375 -0.00635 -0.00440 3.13782 -3.13358 0.00864 0.00925 3.14057 -3.12612 0.00520 0.00128 -3.13111 3.10215 -0.03023 -0.00277 3.14054 3.13733 -0.00254 0.00297 -3.14034 -3.13925 0.00062 0.00426 3.13403 -3.12703 0.00274 -0.00951 -3.13927 3.12285 -0.00690 -0.00001 0.00013 0.00011 -0.00015 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 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0.00085 0.00048 0.00084 0.00043 0.00079 -0.00004 -0.00006 -0.00004 -0.00022 -0.00024 -0.00022 0.00027 0.00024 0.00027 -0.00041 -0.00046 -0.00061 -0.00027 -0.00032 -0.00047 -0.00040 -0.00045 -0.00060 -0.00041 -0.00062 -0.00041 -0.00062 -0.00031 -0.00052 -0.00001 0.00014 -0.00036 -0.00021 -0.00013 -0.00008 0.00022 0.00027 -0.00016 -0.00008 0.00005 0.00013 0.00030 0.00017 0.00009 -0.00004 0.00026 0.00010 0.00011 -0.00005 0.00002 -0.00004 -0.00003 -0.00009 -0.00006 -0.00003 -0.00014 -0.00011 -0.00021 -0.00002 -0.00008 0.00011 -0.00001 -0.00016 0.00015 0.00000 -0.00013 0.00002 -0.00007 0.00008 -0.00006 -0.00007 -0.00009 -0.00009 0.00020 0.00020 0.00000 0.00001 -0.00010 0.00049 0.00049 -0.00146 0.00006 0.00005 0.00012 0.00005 -0.00004 0.00017 -0.00003 -0.00005 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00027 0.00044 0.00002 0.00005 -0.00030 0.00008 -0.00045 0.00007 0.00019 0.00000 -0.00020 -0.00007 0.00001 0.00018 0.00030 0.00011 -0.00010 -0.00016 -0.00023 0.00017 -0.00023 -0.00016 0.00003 0.00022 -0.00003 -0.00004 -0.00013 -0.00001 0.00026 0.00006 -0.00016 0.00001 -0.00002 0.00001 -0.00003 0.00006 0.00004 -0.00007 0.00001 -0.00001 -0.00007 0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00007 -0.00002 0.00010 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00117 -0.00099 -0.00077 -0.00007 -0.00024 -0.00014 0.00030 0.00013 0.00023 0.00045 0.00028 0.00038 0.00150 0.00171 0.00145 0.00015 0.00062 0.00000 0.00008 0.00055 -0.00007 0.00020 0.00067 0.00005 0.00092 0.00091 0.00065 0.00077 0.00076 0.00049 0.00092 0.00090 0.00064 0.00085 0.00097 0.00094 0.00106 0.00074 0.00086 -0.00007 -0.00014 -0.00009 -0.00047 -0.00054 -0.00049 0.00013 0.00006 0.00010 -0.00179 -0.00177 -0.00178 -0.00163 -0.00161 -0.00162 -0.00174 -0.00172 -0.00173 -0.00154 -0.00175 -0.00152 -0.00173 -0.00137 -0.00159 -0.00013 -0.00008 -0.00025 -0.00019 0.00004 0.00009 0.00015 0.00021 -0.00019 -0.00019 0.00002 0.00001 0.00021 0.00014 0.00000 -0.00007 0.00017 0.00007 0.00011 0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00005 0.00002 0.00013 0.00002 -0.00006 0.00011 0.00003 -0.00011 -0.00004 -0.00008 0.00000 -0.00007 -0.00005 -0.00007 -0.00004 0.00009 0.00006 -0.00002 -0.00004 3.55587 3.07049 3.04706 3.79212 2.80846 2.92945 2.94205 2.89820 2.09088 2.87661 2.08795 2.95746 2.09127 2.08443 2.88704 2.09208 2.67856 2.68382 2.08260 2.08580 2.08983 2.67974 2.67642 2.67085 2.07281 2.66794 2.07333 2.66816 2.07402 2.67127 2.06766 2.67128 2.07044 2.67324 2.07044 2.07013 2.67395 2.07065 2.67100 2.07092 2.07053 1.91732 1.81855 1.69905 2.10964 1.90003 1.97152 1.95303 1.95833 1.87821 1.88516 1.96166 1.88825 1.88979 1.87466 1.86979 1.72293 2.03438 1.94751 1.98213 1.96439 1.91647 1.90632 1.90663 1.89000 1.87789 1.94622 1.84151 1.89583 1.97180 1.89663 1.91012 2.09843 2.11259 2.07215 1.95362 1.94456 1.89501 1.88508 1.89231 1.89170 2.07302 2.12823 2.08166 2.10726 2.08472 2.09114 2.10548 2.09594 2.08170 2.10282 2.09177 2.08858 2.09772 2.07987 2.10489 2.09654 2.09154 2.09510 2.09800 2.09113 2.09406 2.08692 2.09814 2.09812 2.09591 2.09116 2.09606 2.10106 2.08900 2.09309 2.08707 2.09709 2.09897 0.81396 3.09774 -1.16091 0.40021 -1.79798 2.42450 -1.58860 2.49640 0.43569 2.30008 0.10189 -1.95881 0.70742 2.85437 -1.38223 0.67366 2.77024 -1.19644 2.84044 -1.34616 0.97034 -1.40606 0.69052 3.00703 -1.38981 0.73820 2.79359 2.77376 -1.38142 0.67397 0.68810 2.81611 -1.41169 1.94288 -1.19393 -2.17554 0.97084 -0.09078 3.05560 -1.02807 1.08479 -3.11638 -3.12725 -1.01440 1.06762 0.85526 2.96812 -1.23305 0.55925 -1.51141 2.64843 -1.57433 2.63820 0.51485 2.66842 0.59776 -1.52559 2.72568 -0.44165 -1.42696 1.68890 0.68877 -2.47856 3.14070 0.01097 -0.00557 -3.13530 -3.14064 -0.01150 0.00567 3.13480 3.09919 -0.04864 -0.01736 3.11799 -3.10364 0.07802 0.01210 -3.08943 0.00418 -3.13602 3.13386 -0.00634 -0.00437 3.13782 -3.13361 0.00858 0.00927 3.14059 -3.12609 0.00522 0.00122 -3.13105 3.10217 -0.03011 -0.00276 3.14048 3.13744 -0.00251 0.00286 -3.14038 -3.13933 0.00061 0.00418 3.13398 -3.12710 0.00270 -0.00942 -3.13920 3.12284 -0.00695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000017 0.008964 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.563766e-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 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 2 3 4 6 8 6 7 9 22 10 23 8 24 25 11 26 12 13 27 28 29 14 15 16 30 17 31 19 32 20 33 18 34 18 35 36 21 37 21 38 39 1.8817 1.6246 1.6122 2.0075 1.4861 1.5502 1.5568 1.5336 1.1065 1.5221 1.1049 1.565 1.1067 1.103 1.5277 1.1071 1.4174 1.4202 1.1021 1.1037 1.1059 1.418 1.4163 1.4133 1.0969 1.4118 1.0972 1.4119 1.0975 1.4136 1.0942 1.4136 1.0956 1.4146 1.0956 1.0955 1.415 1.0957 1.4134 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-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 2 2 2 3 3 4 1 6 6 6 7 7 9 1 1 1 5 5 10 5 5 5 8 8 24 2 2 2 7 7 11 5 5 12 6 6 6 27 27 28 8 8 14 9 9 16 9 9 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 4 6 4 6 6 8 7 9 22 9 22 22 5 10 23 10 23 23 8 24 25 24 25 25 7 11 26 11 26 26 12 13 13 27 28 29 28 29 29 14 15 15 16 30 30 17 31 31 19 32 32 20 33 33 18 34 34 18 35 35 17 36 36 21 37 37 21 38 38 20 39 39 109.8696 104.1706 97.3472 120.8708 108.8809 112.955 111.9263 112.2002 107.6026 108.0115 112.4059 108.1927 108.276 107.3998 107.1137 98.7102 116.5673 111.5933 113.5809 112.5417 109.8189 109.2334 109.2399 108.2763 107.5965 111.5124 105.5182 108.6239 112.9611 108.6653 109.4509 120.2309 121.0432 118.7254 111.9357 111.4117 108.5737 108.011 108.4207 108.3871 118.7794 121.9361 119.2687 120.7377 119.4439 119.8149 120.6348 120.0892 119.2722 120.483 119.8529 119.6631 120.1915 119.1622 120.6058 120.123 119.8353 120.0416 120.2068 119.8124 119.9808 119.5713 120.215 120.2136 120.088 119.8135 120.0959 120.3817 119.6899 119.9263 119.5795 120.1537 120.2633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 7 7 22 22 1 1 1 5 5 5 23 23 23 5 5 5 24 24 24 25 25 25 2 2 7 7 26 26 5 5 13 13 5 5 12 12 8 8 15 15 8 8 14 14 9 9 30 30 9 9 31 31 11 11 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 37 37 15 15 38 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 2 2 2 6 6 6 6 6 6 6 6 6 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 8 8 8 5 10 23 5 10 23 5 10 23 7 11 26 1 10 23 1 10 23 1 10 23 8 24 25 8 24 25 8 24 25 12 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2450999999998 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2.443973 0.000000 6.964106 7.189246 7.382375 8.078863 4.380825 5.071094 5.182248 6.639578 2.847221 5.419726 7.036508 2.449691 2.450295 7.501176 7.327385 1.413574 1.414612 0.000000 6.554772 4.825101 6.992175 7.566540 5.449459 6.713805 4.577374 3.842500 6.192159 7.614938 2.456762 6.447856 7.038213 1.411914 2.826869 7.463692 7.978363 8.174980 0.000000 5.920897 4.141231 6.887094 6.523631 4.937421 6.004948 4.709250 3.867239 5.834302 6.454860 2.453098 5.821704 7.037229 2.820546 1.413558 6.994518 8.034124 8.020825 2.444270 0.000000 6.813822 5.007857 7.541595 7.600499 5.679156 6.901066 5.153407 4.367442 6.437637 7.544667 2.840663 6.455891 7.491352 2.449254 2.452932 7.501964 8.409128 8.419186 1.414989 1.413423 0.000000 3.213977 2.671283 4.335407 4.163111 1.106472 2.165189 2.173369 2.665771 2.154205 2.715048 3.008692 2.602174 3.458252 4.162966 2.970546 4.013225 4.613548 4.838700 5.024847 4.094477 4.999383 0.000000 2.433641 3.685545 2.793597 3.533356 2.210104 1.104915 2.920152 3.875911 2.711958 2.209840 5.135243 3.918658 2.816456 6.164785 5.618404 4.887352 4.054936 4.946483 7.386914 6.939850 7.727084 3.096827 0.000000 2.936837 3.022066 2.666051 4.544750 2.194668 2.696385 1.106652 2.194422 2.978893 4.205865 3.467955 4.303386 3.055896 4.068893 4.507868 5.340086 4.394440 5.381822 5.403331 5.742338 6.120922 3.073903 2.619919 0.000000 4.088746 3.408892 4.268026 5.573873 2.184416 3.497680 1.103032 2.179168 2.657098 4.775641 2.632033 3.581741 3.118820 2.957468 3.627607 4.600330 4.247792 4.880749 4.081384 4.591944 4.781880 2.641422 3.782061 1.783089 0.000000 3.151213 2.117825 3.030608 4.453528 3.486853 4.015053 2.187259 1.107110 4.737750 5.295329 2.164735 5.787643 5.232834 2.699102 3.392467 7.015626 6.563257 7.354225 4.081533 4.567935 4.848487 3.729843 4.371580 2.345785 2.688037 0.000000 3.012202 4.298561 4.146507 2.845395 3.564230 2.187410 4.737695 5.182942 4.166583 1.102053 6.178486 4.762683 4.757410 7.482950 6.113582 5.761439 5.755853 6.201472 8.530591 7.361186 8.480686 3.757693 2.521258 4.817197 5.657084 5.873828 0.000000 3.037268 3.484704 4.542489 2.984367 2.885844 2.182166 4.168873 4.391123 3.698118 1.103741 5.015158 3.996615 4.755794 6.369747 4.654207 5.204301 5.806955 6.000599 7.234667 5.784042 6.986890 2.551903 3.119997 4.651940 4.973045 5.300835 1.784650 0.000000 3.857219 4.634081 4.985434 4.191231 2.866007 2.147637 4.357496 5.145319 2.916856 1.105907 5.895407 3.158385 3.676928 7.095397 5.764778 4.055374 4.470334 4.634714 8.009105 6.861658 7.908949 2.984261 2.605166 4.650336 5.012015 6.016781 1.791032 1.792021 0.000000 5.354361 4.995236 6.404522 6.162251 2.753773 3.732430 3.943403 4.806128 2.177346 3.728056 4.788768 1.096885 3.436299 5.606934 4.516898 2.177672 3.917858 3.441898 6.101060 5.122072 5.884505 2.331732 4.390627 4.744920 3.883044 5.836585 4.795620 3.664210 3.230738 0.000000 4.438005 5.048149 4.293895 5.838208 2.785145 3.075047 2.944596 4.458098 2.187039 4.220967 5.476639 3.440439 1.097156 6.032385 6.246933 3.919610 2.170647 3.438906 7.176191 7.360628 7.774922 3.839643 2.472532 2.495539 3.099671 4.824852 4.794075 5.033958 4.098577 4.349285 0.000000 5.474644 4.076202 5.461191 6.756552 4.668991 5.791238 3.334040 2.728033 5.475438 7.013052 2.182849 6.175191 5.986775 1.097525 3.441312 7.203439 7.040914 7.595268 2.175285 3.917969 3.441339 4.685389 6.203774 3.814809 2.887061 2.511343 7.818720 6.910593 7.489000 6.158914 5.825835 0.000000 3.977452 2.376028 5.205413 4.406424 3.515287 4.181923 3.642991 2.779954 4.731574 4.490808 2.171026 4.958623 5.988669 3.433355 1.094156 6.323407 7.159010 7.307079 3.920426 2.184082 3.446758 2.626954 5.202226 4.606424 4.026514 3.700795 5.297955 3.767222 5.078421 4.303645 6.221924 4.340430 0.000000 7.451934 7.336673 8.264365 8.334846 4.735304 5.579299 5.779823 6.951841 3.449804 5.534627 6.970124 2.176850 3.918159 7.511556 6.850668 1.095623 3.438564 2.179283 7.893922 7.273325 7.781210 4.687365 5.861760 6.342375 5.464416 7.869730 6.447512 5.751539 4.675874 2.503795 5.015223 7.895979 6.768305 0.000000 6.814386 7.363795 6.753326 8.088917 4.745935 5.154498 5.142992 6.707775 3.450178 5.869999 7.451718 3.916619 2.175227 7.827466 8.088468 3.437993 1.095626 2.179566 8.745190 8.983873 9.286800 5.584830 4.596350 4.885689 4.932448 7.143705 6.438468 6.699483 5.305807 5.013474 2.492993 7.632765 8.115564 4.345943 0.000000 8.034810 8.283890 8.410547 9.130186 5.476283 6.127710 6.242394 7.708545 3.942681 6.403868 8.064369 3.443267 3.443367 8.455372 8.342749 2.181007 2.181928 1.095461 9.060993 8.961234 9.301684 5.912251 5.947563 6.403962 5.880980 8.400761 7.134481 6.994461 5.549383 4.347412 4.342180 8.524085 8.345085 2.513362 2.513371 0.000000 7.482278 5.800691 7.770437 8.557750 6.331862 7.635859 5.348609 4.710495 6.957971 8.608264 3.447036 7.210214 7.679435 2.175429 3.922564 8.113091 8.531917 8.735657 1.095735 3.439060 2.181232 5.994506 8.232354 6.075667 4.724187 4.785969 9.528189 8.279000 8.969882 6.936240 7.787581 2.499861 5.015981 8.525797 9.226117 9.557950 0.000000 6.476560 4.770363 7.603381 6.864672 5.538100 6.504812 5.551005 4.747867 6.388116 6.717068 3.443419 6.194855 7.681510 3.916337 2.175693 7.336312 8.628387 8.481887 3.438275 1.095878 2.178118 4.569126 7.511799 6.607931 5.497429 5.513379 7.601500 5.915492 7.082764 5.349509 8.091269 5.013696 2.513603 7.484307 9.629143 9.393424 4.346348 0.000000 7.882471 6.069597 8.635199 8.610880 6.679748 7.925991 6.209518 5.463037 7.341603 8.496489 3.936331 7.221031 8.405189 3.442502 3.446143 8.173424 9.236047 9.136469 2.181799 2.181563 1.095671 5.955307 8.768728 7.183265 5.774008 5.922647 9.447720 7.890734 8.809145 6.593407 8.748196 4.345944 4.353787 8.337324 10.121307 9.958164 2.514824 2.512342 0.000000 0.3062414 0.2312048 0.1572008 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= 247 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 69872 LenC2= 12290 LenP2D= 38753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.65D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 249 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1280.23941473781 -1280.30842953708 -0.069014799273 -1280.68447374776 -0.376044210679 -1279.44309460028 1.241379147480 -1280.73343466798 -1.290340067701 -1280.85119293295 -0.117758264968 -1280.86912446363 -0.017931530682 -1280.87147352891 -0.002349065280 -1280.87160794227 -0.000134413358 -1280.87161718040 -0.000009238132 -1280.87176839685 -0.000151216449 -1280.87177177218 -0.000003375329 -1280.87177000703 0.000001765147 -1280.87177287353 -0.000002866494 -1280.87177294373 -0.000000070203 -1280.87177294893 -0.000000005198 -1280.87177294905 -0.000000000121 -1280.87177294909 -0.000000000040 -1280.87177294908 0.000000000009 -1280.87177295 19 1.277501567216e+03 -6.740992316581e+03 2.313025051528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. -1.01176137e+00 2.24501499e+00 6.34228687e-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 35 36 37 38 39 16 8 8 8 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 -0.009751980 0.095830041 0.044613753 0.039051623 0.009840547 0.026676983 -0.027297156 -0.012979355 -0.191423128 0.026640089 -0.160831538 0.103907290 0.008858958 0.008366579 0.005172570 -0.051645619 0.034337598 0.026019790 -0.003757787 0.014627345 -0.017313338 0.010945080 0.009817948 -0.017871676 0.009308749 -0.006308688 0.005812700 -0.004127564 -0.007567830 0.011211252 -0.003120946 -0.005130832 -0.006964973 0.001656178 0.000973331 0.004460243 0.000178091 -0.004076610 -0.005019099 -0.001243990 0.001206222 -0.003861803 -0.003441811 -0.009350843 0.005606918 -0.001954624 0.006500257 0.008756834 -0.005822147 -0.000095930 -0.008953579 -0.008261723 0.006390319 0.000220064 0.002912482 0.008959438 -0.004289972 0.002313494 -0.001840349 0.008644374 0.006501044 0.006037925 0.006325482 -0.006170054 -0.002683783 -0.008346126 0.015106173 -0.003757987 -0.000229894 0.000630749 -0.002199025 0.004449368 0.002084438 -0.004255897 0.003373134 -0.003492018 0.007024180 0.004308155 -0.000368289 -0.001729870 -0.000998728 0.004448991 0.000646526 0.000284736 -0.002129491 0.003694974 -0.002257765 0.003880644 -0.000950393 0.003392483 0.000784663 -0.002890524 -0.004405101 -0.001528373 0.001316945 -0.005811105 0.000212176 -0.000644315 -0.000760665 -0.001032957 0.002626214 0.003516777 -0.002692258 0.000257673 -0.003447950 -0.003908911 0.002995014 0.000078178 0.001711551 0.004095253 -0.001868322 0.001300976 -0.001233465 0.004304611 0.003221550 0.002982908 0.002687529 0.191423128 0.028701554 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.95494046368 -1280.95496606668 -0.000025602993 -1280.95496249837 0.000003568308 -1280.95496632272 -0.000003824349 -1280.95496645597 -0.000000133249 -1280.95496647730 -0.000000021332 -1280.95496648454 -0.000000007246 -1280.95496648503 -0.000000000480 -1280.95496648504 -0.000000000013 -1280.95496648502 0.000000000017 -1280.95496649 10 1.275403166112e+03 -6.611768106612e+03 2.250246806363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296958 -18.797021 -18.779713 -18.776490 -9.979721 -9.973118 -9.946209 -9.938229 -9.926280 -9.924871 -9.924670 -9.924545 -9.924149 -9.923739 -9.921121 -9.917449 -9.914860 -9.914529 -9.913060 -9.912732 -9.910218 -7.888347 -5.908487 -5.907025 -5.904659 -0.990181 -0.919648 -0.891849 -0.806001 -0.785136 -0.772845 -0.726086 -0.703007 -0.693339 -0.681516 -0.677970 -0.644813 -0.618734 -0.583565 -0.569495 -0.557953 -0.551249 -0.536338 -0.512857 -0.485531 -0.474735 -0.466321 -0.452427 -0.439341 -0.427815 -0.422757 -0.418968 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0.02620 -0.00120 -0.05876 -0.00279 0.03184 0.03430 0.03789 0.01259 0.02172 0.02075 0.00205 -0.03949 0.00036 0.00132 0.00223 -0.00533 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74112 1.22723 0.97925 1.00416 1.16280 0.56256 1.79686 1.79637 1.79575 0.21024 0.20931 0.20828 0.68370 0.68800 0.69413 0.52530 0.39876 0.26755 1.13270 0.85900 0.96422 0.97832 1.10935 1.02153 1.17545 0.42887 0.30901 0.44221 1.13287 0.85889 0.98057 1.01891 1.20019 1.22913 0.82713 0.49708 0.49665 0.28421 1.13288 0.85883 0.98555 1.01657 1.19431 0.95689 1.10412 0.48114 0.34908 0.42510 1.17429 0.81395 0.71877 0.64296 0.88006 0.83039 0.92222 0.08720 -0.00630 0.12921 1.17459 0.81375 0.73418 0.73106 0.78879 0.81301 0.92148 0.15507 0.08546 0.16858 1.17428 0.81410 0.71936 0.68590 0.84614 0.93061 0.88844 0.07880 0.29109 0.12583 1.17445 0.81391 0.73836 0.64625 0.90267 0.74052 0.90165 0.07039 0.01693 0.13659 1.17441 0.81392 0.75309 0.41350 0.85087 0.82120 0.90481 -0.03772 0.03315 -0.22165 1.17419 0.81434 0.72391 0.70226 0.92778 0.93666 0.86541 0.19896 0.20509 0.12709 1.17440 0.81394 0.75659 0.40685 0.82241 0.84999 0.91023 0.06291 -0.02256 -0.21529 1.17440 0.81402 0.75261 0.56032 0.87283 0.83225 0.90621 0.18482 0.15932 0.18637 1.17437 0.81402 0.75077 0.54922 0.86587 0.84017 0.91122 0.08752 0.20446 0.17341 1.17438 0.81406 0.75062 0.55319 0.82103 0.86284 0.93179 0.17772 0.12060 0.21684 1.17439 0.81402 0.75212 0.56007 0.81986 0.88518 0.90762 0.20202 0.17501 0.09053 1.17442 0.81413 0.75614 0.52585 0.85640 0.83099 0.91508 0.06342 0.17068 0.11198 1.17442 0.81411 0.75499 0.53743 0.86717 0.82362 0.91293 0.13818 0.12093 0.10300 1.17442 0.81416 0.75590 0.53951 0.87400 0.83563 0.89140 0.16364 0.18725 0.00308 1.17442 0.81415 0.75602 0.52014 0.81668 0.87109 0.91469 0.18267 0.17126 0.00199 1.17442 0.81412 0.75516 0.52774 0.81069 0.85779 0.93466 0.14200 0.05667 0.15847 1.17442 0.81417 0.75578 0.53440 0.82169 0.86833 0.91138 0.20098 0.13695 0.01919 0.51326 0.23349 0.50952 0.17532 0.51084 0.23462 0.51075 0.22815 0.51393 0.24190 0.50593 0.23840 0.50507 0.25051 0.50275 0.25089 0.51546 0.24547 0.51584 0.24757 0.51564 0.24989 0.51227 0.22270 0.51541 0.25329 0.51549 0.25356 0.51519 0.25014 0.51580 0.25606 0.51589 0.25650 0.51566 0.25385 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 S O O O 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 1.048617 -0.420657 -0.525649 -0.504489 -0.192747 -0.385960 -0.554559 -0.141707 0.494414 -0.675679 0.440534 -0.443152 -0.371050 -0.423067 -0.380806 -0.219108 -0.246778 -0.239000 -0.223100 -0.231735 -0.237292 0.253245 0.315159 0.254541 0.261095 0.244166 0.255672 0.244421 0.246367 0.239064 0.236597 0.234467 0.265035 0.231293 0.230952 0.234666 0.228133 0.227607 0.230492 0.00000 -1.28545826e+00 2.47746906e+00 6.50132898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2673 6.2971 1.6525 7.2842 -120.3685 -153.4648 -126.6128 8.2618 1.2364 -6.5860 13.1136 -19.9828 6.8692 8.2618 1.2364 -6.5860 -14.3733 197.7024 98.3849 -15.2959 80.1458 17.5405 13.2448 60.8085 52.8802 -1.7580 -5082.0879 -3893.8737 -1126.5734 -7.8406 1.6210 92.7309 -314.9127 -67.5670 -332.4571 -1209.5953 -935.9843 -813.1508 -68.5753 -62.4517 1.4464 0 -1280.9549665 4.844E-9 3.498E-5 9.7496116,-14.8567097,5.1070981,6.1424414,0.9192222,-4.8964929 C01 [X(C17H18O3S1)] -1.2854583 2.4774691 0.6501329 @ -0.000098530 0.000190160 0.000124716 -0.000016036 0.000005718 0.000017283 -0.000008310 0.000004656 -0.000119856 0.000000549 -0.000096410 0.000066779 -0.000026245 0.000005867 0.000019935 0.000141728 -0.000127593 -0.000070517 0.000022031 0.000007519 -0.000029065 -0.000005753 -0.000029600 -0.000025627 0.000015784 0.000014895 -0.000007276 -0.000040952 0.000010208 0.000026564 0.000026706 -0.000009742 0.000020388 -0.000001028 -0.000003770 -0.000004520 0.000002036 -0.000003847 -0.000003717 0.000003272 0.000001876 -0.000004042 -0.000009089 -0.000019575 -0.000010368 0.000002271 0.000012779 -0.000002469 -0.000002312 0.000003396 -0.000010653 -0.000001170 0.000007006 -0.000007695 0.000002767 -0.000002061 -0.000006705 0.000000090 0.000012796 0.000009690 0.000002849 -0.000003489 0.000006929 -0.000005150 0.000002536 -0.000009572 0.000009541 0.000013163 0.000003046 -0.000007865 -0.000005968 0.000008137 -0.000007155 -0.000003438 0.000010968 -0.000007340 -0.000003550 0.000012036 -0.000004134 0.000000058 0.000003060 0.000000710 -0.000000948 0.000008014 0.000002599 0.000004027 -0.000001218 0.000000034 0.000003642 -0.000000406 0.000000312 -0.000003842 -0.000004540 -0.000000296 -0.000009140 -0.000004534 -0.000003154 0.000004942 0.000003077 -0.000001327 0.000010018 -0.000005411 0.000001314 0.000002019 -0.000010170 -0.000000268 0.000008430 -0.000009582 0.000006030 -0.000003047 -0.000001270 0.000000311 0.000000467 0.000005427 0.000005181 -0.000000157 0.000003166 284.2450999999998 AuxInfo=1/0/N:10,18,21,16,17,19,20,12,13,14,15,7,6,9,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:39SOO1O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s6;s8;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s7;s7;s8;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000284384 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2450999999998 0 1 AuxInfo=1/0/N:10,18,21,16,17,19,20,12,13,14,15,7,6,9,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:39SOO1O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s6;s8;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s7;s7;s8;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29527.inp" -scrdir="/scratch/" chk=000284384-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 000284384 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 32 16 16 16 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 15.9949146 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 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 (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| 0.000435 0.000074 0.094909 0.027697 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098751e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.1632028774 254 588 254 80 80 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 39 39 39 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 0 284.2450999999998 AuxInfo=1/0/N:10,18,21,16,17,19,20,12,13,14,15,7,6,9,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:39SOO1O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s6;s8;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s7;s7;s8;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.881739 0.000000 1.624575 2.873715 0.000000 1.612175 2.761414 2.815332 0.000000 2.879963 2.817705 3.689698 4.114086 0.000000 2.007479 2.921827 2.963097 3.025481 1.550174 0.000000 2.988527 2.522654 3.254539 4.494364 1.556805 2.578837 0.000000 2.799655 1.486139 3.206123 4.082472 2.596357 3.305683 1.565044 0.000000 4.241386 4.345920 4.850123 5.429612 1.533631 2.488569 2.568225 3.929157 0.000000 2.853995 3.753626 4.115729 3.087916 2.613546 1.522147 3.941471 4.477107 3.219870 0.000000 4.109440 2.399463 4.710103 5.144365 3.377068 4.408055 2.578518 1.527725 4.514945 5.342624 0.000000 5.313337 5.201297 6.140152 6.295865 2.559321 3.517538 3.694303 4.858405 1.417435 3.749405 5.078720 0.000000 4.809969 5.223964 4.996648 6.114415 2.572047 3.134162 3.122131 4.662667 1.420211 4.027413 5.450070 2.441540 0.000000 5.316323 3.695323 5.623977 6.454688 4.398100 5.573563 3.325709 2.535894 5.282290 6.624549 1.418046 5.806348 6.036682 0.000000 4.511452 2.744760 5.492938 5.193396 3.741483 4.692726 3.503244 2.574681 4.853217 5.246709 1.416307 5.096720 6.031088 2.445527 0.000000 6.588453 6.584366 7.287922 7.578735 3.863983 4.700463 4.870697 6.151352 2.460582 4.850168 6.344909 1.413335 2.822547 6.913312 6.398315 0.000000 6.187620 6.600625 6.351806 7.427018 3.870696 4.418988 4.450145 5.996094 2.460407 5.067039 6.644579 2.821001 1.411803 7.106546 7.164128 2.443973 0.000000 6.964106 7.189246 7.382375 8.078864 4.380825 5.071094 5.182249 6.639578 2.847222 5.419726 7.036508 2.449692 2.450294 7.501177 7.327385 1.413574 1.414612 0.000000 6.554773 4.825102 6.992175 7.566540 5.449460 6.713805 4.577374 3.842501 6.192159 7.614938 2.456762 6.447856 7.038213 1.411914 2.826868 7.463691 7.978363 8.174980 0.000000 5.920897 4.141230 6.887093 6.523630 4.937421 6.004948 4.709249 3.867239 5.834301 6.454860 2.453098 5.821704 7.037229 2.820545 1.413558 6.994517 8.034124 8.020825 2.444270 0.000000 6.813822 5.007857 7.541595 7.600499 5.679157 6.901067 5.153407 4.367443 6.437636 7.544667 2.840664 6.455891 7.491352 2.449255 2.452931 7.501964 8.409128 8.419187 1.414989 1.413423 0.000000 3.213977 2.671283 4.335407 4.163111 1.106472 2.165189 2.173369 2.665771 2.154204 2.715048 3.008692 2.602173 3.458252 4.162966 2.970547 4.013225 4.613547 4.838700 5.024847 4.094477 4.999383 0.000000 2.433641 3.685545 2.793596 3.533356 2.210104 1.104915 2.920153 3.875911 2.711958 2.209840 5.135243 3.918659 2.816456 6.164786 5.618404 4.887352 4.054936 4.946484 7.386915 6.939850 7.727085 3.096827 0.000000 2.936837 3.022065 2.666051 4.544750 2.194668 2.696385 1.106652 2.194422 2.978893 4.205864 3.467955 4.303386 3.055896 4.068894 4.507868 5.340086 4.394440 5.381822 5.403331 5.742338 6.120923 3.073903 2.619919 0.000000 4.088746 3.408891 4.268025 5.573873 2.184416 3.497680 1.103031 2.179168 2.657098 4.775641 2.632032 3.581742 3.118821 2.957468 3.627606 4.600330 4.247792 4.880749 4.081384 4.591944 4.781880 2.641422 3.782062 1.783089 0.000000 3.151214 2.117826 3.030608 4.453529 3.486854 4.015054 2.187259 1.107110 4.737750 5.295330 2.164735 5.787644 5.232834 2.699102 3.392467 7.015626 6.563257 7.354225 4.081533 4.567934 4.848487 3.729844 4.371581 2.345786 2.688036 0.000000 3.012201 4.298561 4.146506 2.845395 3.564230 2.187409 4.737695 5.182942 4.166583 1.102053 6.178486 4.762682 4.757410 7.482950 6.113583 5.761439 5.755853 6.201473 8.530591 7.361186 8.480686 3.757693 2.521258 4.817196 5.657083 5.873829 0.000000 3.037267 3.484703 4.542488 2.984366 2.885844 2.182165 4.168874 4.391122 3.698118 1.103742 5.015158 3.996615 4.755794 6.369747 4.654207 5.204302 5.806955 6.000600 7.234667 5.784042 6.986890 2.551903 3.119997 4.651940 4.973045 5.300836 1.784650 0.000000 3.857219 4.634080 4.985433 4.191231 2.866006 2.147637 4.357496 5.145319 2.916855 1.105907 5.895407 3.158384 3.676927 7.095398 5.764778 4.055373 4.470334 4.634714 8.009105 6.861658 7.908949 2.984261 2.605165 4.650336 5.012015 6.016782 1.791032 1.792021 0.000000 5.354361 4.995236 6.404521 6.162251 2.753773 3.732429 3.943403 4.806129 2.177345 3.728056 4.788768 1.096884 3.436298 5.606935 4.516899 2.177672 3.917857 3.441898 6.101060 5.122072 5.884506 2.331732 4.390627 4.744920 3.883045 5.836586 4.795620 3.664210 3.230737 0.000000 4.438004 5.048148 4.293895 5.838208 2.785144 3.075047 2.944596 4.458098 2.187039 4.220967 5.476638 3.440439 1.097157 6.032385 6.246933 3.919610 2.170647 3.438906 7.176191 7.360628 7.774922 3.839643 2.472532 2.495539 3.099670 4.824852 4.794075 5.033958 4.098576 4.349285 0.000000 5.474644 4.076202 5.461190 6.756551 4.668991 5.791237 3.334039 2.728033 5.475437 7.013052 2.182849 6.175191 5.986774 1.097525 3.441312 7.203438 7.040913 7.595268 2.175286 3.917969 3.441340 4.685389 6.203773 3.814809 2.887060 2.511342 7.818719 6.910593 7.488999 6.158914 5.825834 0.000000 3.977452 2.376027 5.205413 4.406424 3.515287 4.181923 3.642991 2.779955 4.731573 4.490808 2.171026 4.958623 5.988669 3.433355 1.094156 6.323407 7.159010 7.307079 3.920426 2.184081 3.446758 2.626955 5.202226 4.606424 4.026514 3.700795 5.297955 3.767222 5.078422 4.303646 6.221924 4.340429 0.000000 7.451934 7.336672 8.264365 8.334846 4.735303 5.579299 5.779823 6.951841 3.449804 5.534627 6.970124 2.176850 3.918159 7.511556 6.850668 1.095623 3.438564 2.179283 7.893921 7.273325 7.781210 4.687365 5.861761 6.342376 5.464417 7.869730 6.447512 5.751539 4.675873 2.503795 5.015223 7.895979 6.768305 0.000000 6.814386 7.363794 6.753326 8.088917 4.745935 5.154498 5.142992 6.707774 3.450178 5.869999 7.451717 3.916619 2.175227 7.827466 8.088468 3.437994 1.095626 2.179566 8.745189 8.983873 9.286800 5.584830 4.596350 4.885688 4.932449 7.143705 6.438468 6.699484 5.305807 5.013474 2.492993 7.632764 8.115564 4.345944 0.000000 8.034811 8.283890 8.410547 9.130187 5.476283 6.127711 6.242394 7.708546 3.942682 6.403868 8.064369 3.443268 3.443367 8.455372 8.342749 2.181008 2.181928 1.095461 9.060994 8.961235 9.301685 5.912251 5.947564 6.403963 5.880981 8.400762 7.134482 6.994462 5.549383 4.347412 4.342180 8.524085 8.345086 2.513363 2.513372 0.000000 7.482278 5.800691 7.770436 8.557749 6.331862 7.635858 5.348608 4.710495 6.957970 8.608264 3.447036 7.210213 7.679434 2.175428 3.922564 8.113090 8.531917 8.735657 1.095734 3.439060 2.181232 5.994506 8.232354 6.075667 4.724186 4.785968 9.528188 8.278999 8.969881 6.936240 7.787580 2.499861 5.015980 8.525796 9.226116 9.557950 0.000000 6.476560 4.770362 7.603381 6.864672 5.538100 6.504812 5.551004 4.747868 6.388115 6.717068 3.443419 6.194855 7.681509 3.916337 2.175693 7.336311 8.628386 8.481887 3.438275 1.095878 2.178117 4.569126 7.511799 6.607931 5.497429 5.513379 7.601500 5.915492 7.082764 5.349509 8.091269 5.013696 2.513603 7.484306 9.629143 9.393424 4.346347 0.000000 7.882472 6.069597 8.635198 8.610880 6.679748 7.925991 6.209517 5.463037 7.341602 8.496489 3.936331 7.221031 8.405189 3.442501 3.446143 8.173423 9.236046 9.136469 2.181798 2.181563 1.095671 5.955307 8.768728 7.183265 5.774008 5.922647 9.447720 7.890734 8.809144 6.593407 8.748196 4.345944 4.353788 8.337323 10.121306 9.958164 2.514823 2.512342 0.000000 C17H18O3S 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 0 284.2450999999998 AuxInfo=1/0/N:10,18,21,16,17,19,20,12,13,14,15,7,6,9,11,5,8,3,4,2,1/E:(4,5)(6,7)(8,9)(10,11)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.1,19.1/rA:39SOO1O1CCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1s5;s5;s2s7;s5;s6;s8;s9;s9;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s5;s6;s7;s7;s8;s10;s10;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062414 0.2312048 0.1572008 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= 13861 NPrTT= 69872 LenC2= 12290 LenP2D= 38753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.65D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 249 249 249 249 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1280.28826018877 -1280.04474011147 0.243520077292 -1280.03706211281 0.007677998663 -1280.16313380393 -0.126071691115 -1280.90505405603 -0.741920252104 -1280.85128916570 0.053764890326 -1280.79490961071 0.056379554997 -1280.94889656606 -0.153986955356 -1280.95424741390 -0.005350847841 -1280.95452160229 -0.000274188385 -1280.95459844354 -0.000076841252 -1280.95460572496 -0.000007281423 -1280.95502422494 -0.000418499982 -1280.95502739130 -0.000003166358 -1280.95502242773 0.000004963571 -1280.95502857910 -0.000006151369 -1280.95502922665 -0.000000647548 -1280.95502923111 -0.000000004467 -1280.95502923228 -0.000000001161 -1280.95502923318 -0.000000000905 -1280.95502923312 0.000000000058 -1280.95502923322 -0.000000000092 -1280.95502923 22 1.275402803010e+03 -6.611767595037e+03 2.250246559916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 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= 800000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.59D+02 6.89D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.63D+02 3.50D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D+00 1.61D-01. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 8.86D-04 4.96D-03. 87 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.64D-07 3.32D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 1.72D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 4.61D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 567 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.400 5.326 227.690 -8.754 -6.890 193.015 382.686 16.703 440.844 -47.535 -22.703 471.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5644.200S 2018-03-29T23:42:43.000+02:00 -88.29695 -18.79701 -18.77971 -18.77648 -9.97972 -9.97312 -9.94620 -9.93824 -9.92629 -9.92489 -9.92469 -9.92456 -9.92417 -9.92375 -9.92112 -9.91744 -9.91487 -9.91453 -9.91306 -9.91274 -9.91023 -7.88834 -5.90849 -5.90702 -5.90466 -0.99018 -0.91965 -0.89185 -0.80602 -0.78514 -0.77286 -0.72609 -0.70301 -0.69334 -0.68152 -0.67797 -0.64482 -0.61874 -0.58357 -0.56950 -0.55796 -0.55125 -0.53634 -0.51286 -0.48557 -0.47473 -0.46632 -0.45243 -0.43934 -0.42782 -0.42276 -0.41897 -0.41373 -0.40630 -0.39758 -0.39300 -0.39066 -0.38515 -0.37975 -0.37288 -0.36361 -0.35466 -0.35389 -0.33946 -0.33296 -0.32583 -0.32283 -0.31672 -0.31433 -0.30562 -0.30359 -0.26469 -0.25580 -0.25091 -0.24881 -0.24519 -0.24126 -0.23868 -0.23284 -0.22532 -0.11652 -0.07448 -0.05792 -0.05115 -0.04566 -0.04339 -0.01232 0.01221 0.05865 0.06694 0.07374 0.07661 0.08216 0.08633 0.08761 0.09946 0.10397 0.11703 0.11912 0.12156 0.12686 0.12799 0.13422 0.13887 0.14392 0.15366 0.15874 0.16476 0.17037 0.17286 0.17599 0.18731 0.19250 0.20549 0.20778 0.21324 0.22100 0.23324 0.23998 0.24726 0.25009 0.26018 0.26505 0.26935 0.26973 0.27866 0.28258 0.29129 0.29977 0.31094 0.31224 0.32303 0.32988 0.33611 0.33823 0.34465 0.35091 0.35633 0.36041 0.36300 0.36703 0.37763 0.38088 0.39053 0.39272 0.39696 0.39943 0.40436 0.41290 0.41853 0.42315 0.42994 0.43244 0.43555 0.44542 0.45445 0.46949 0.47219 0.48081 0.48482 0.49793 0.50634 0.52009 0.53475 0.54880 0.56057 0.57752 0.58067 0.58788 0.59596 0.60927 0.61270 0.61376 0.62424 0.63291 0.63855 0.64499 0.65689 0.66477 0.67789 0.70630 0.72334 0.74852 0.75077 0.76705 0.77230 0.79329 0.80862 0.82523 0.85331 0.88112 0.89459 0.90121 0.90539 0.91191 0.92909 0.93748 0.94543 0.95313 0.98063 0.99944 1.01049 1.02126 1.03759 1.04689 1.07145 1.08502 1.09200 1.09736 1.10680 1.11928 1.13296 1.15242 1.17272 1.18496 1.20259 1.21998 1.23458 1.27497 1.30792 1.32949 1.35169 1.35367 1.42904 1.45827 1.49720 1.50100 1.52217 1.73645 5.07402 5.09415 5.13915 7.33505 22.30278 22.33245 22.49132 22.52245 22.53847 22.54085 22.55007 22.59207 22.61415 22.63611 22.64488 22.65587 22.67093 22.67700 22.69693 22.76152 22.77202 41.40998 41.42944 41.51710 191.55923 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 S O O O 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 1.048569 -0.420620 -0.525676 -0.504511 -0.192331 -0.385951 -0.554491 -0.141762 0.494342 -0.675637 0.440313 -0.443326 -0.371099 -0.422916 -0.380900 -0.219156 -0.246779 -0.238869 -0.223053 -0.231640 -0.237310 0.253108 0.315144 0.254468 0.261093 0.244167 0.255641 0.244391 0.246373 0.239147 0.236604 0.234443 0.265096 0.231322 0.230984 0.234619 0.228134 0.227558 0.230510 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 S O O O C C C C C C C C C C C C C C C C C 1.048569 -0.420620 -0.525676 -0.504511 0.060777 -0.070807 -0.038931 0.102405 0.494342 0.070768 0.440313 -0.204179 -0.134495 -0.188473 -0.115805 0.012167 -0.015794 -0.004250 0.005082 -0.004082 -0.006801 0.00000 1.27789116e+00 -2.55878421e+00 1.81313846e-01 2.27400201e+02 5.32611244e+00 2.27690068e+02 -8.75409409e+00 -6.89019367e+00 1.93015368e+02 -6.3184 0.0002 0.0009 0.0019 4.6640 11.1782 22.8894 31.4675 34.8461 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8163 31.3216 34.1748 44.5142 61.7000 85.1678 116.0387 152.2370 158.7895 169.1200 180.6787 198.9064 221.8434 231.8201 249.8702 275.7225 295.5067 350.5895 361.0764 369.7446 401.7090 403.8423 413.0685 456.3474 479.7944 509.9708 527.6649 538.3327 605.6450 609.5351 616.9580 618.7430 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