Gaussian 09 GINC-KIMIK2073 CBGUSER 000191549 EM64L-G09RevD.01 20-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 240.23559999999986 0 1 AuxInfo=1/0/N:11,13,12,15,9,8,17,6,18,10,7,14,4,16,5,3,2,1/CRV:3.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36SOCC3CCC3CCC3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s6;s5;s7s8;s3;s4s9;s7;s10;s13;s1s14s15;s14;s1s17;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32324.inp" -scrdir="/scratch/" chk=000191549.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 000191549 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 32 16 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 15 17 17 18 16 18 5 34 4 5 6 11 7 12 9 19 8 20 21 10 13 10 22 23 12 24 25 14 26 27 28 29 15 30 31 16 17 16 32 33 18 35 36 1.7377 1.747 1.4347 0.9752 1.5346 1.5742 1.5401 1.5291 1.4599 1.3441 1.5481 1.1075 1.5375 1.1043 1.1085 1.359 1.5089 1.5048 1.1116 1.11 1.5038 1.1019 1.1104 1.4631 1.0996 1.0971 1.0931 1.0762 1.5436 1.1125 1.108 1.3742 1.4493 1.4782 1.1143 1.109 1.359 1.0812 1.0751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 4 4 4 5 5 6 3 3 7 2 2 2 3 3 9 3 3 3 8 8 20 4 4 10 6 6 6 10 10 22 5 5 5 12 12 24 7 7 8 3 3 3 26 26 27 4 4 9 7 7 7 15 15 30 10 10 16 13 13 13 16 16 32 1 1 14 14 14 18 1 1 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 34 5 6 11 6 11 11 7 12 12 3 9 19 9 19 19 8 20 21 20 21 21 10 13 13 10 22 23 22 23 23 12 24 25 24 25 25 8 14 14 26 27 28 27 28 28 9 29 29 15 30 31 30 31 31 16 17 17 16 32 33 32 33 33 14 15 15 18 35 35 17 36 36 92.754 110.8883 102.6286 107.9255 110.5571 112.0823 111.3441 111.8683 117.6551 112.1905 130.0041 113.8073 104.9705 107.3996 106.0013 112.0774 112.455 111.4801 110.6193 109.4067 109.8244 109.0714 106.291 119.8934 117.7088 122.3708 114.1559 109.5729 108.9315 108.2387 109.5866 106.0421 104.729 112.0358 109.6574 112.4023 111.7068 106.389 123.4399 118.7987 117.7602 110.6978 111.106 112.2054 107.2895 107.8134 107.5187 112.2507 127.6852 120.0533 114.3987 107.4766 110.4998 109.4789 108.8111 105.8207 119.7742 127.3431 112.8826 110.6851 109.6959 109.517 109.1149 111.9025 105.7973 110.4644 124.8009 124.7188 113.3602 121.8018 124.8375 110.5383 120.8062 128.6554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 34 34 34 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 3 3 12 12 3 3 7 7 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 13 13 4 4 4 10 10 10 6 6 22 22 23 23 5 5 24 24 25 25 7 7 8 8 7 7 7 30 30 30 31 31 31 10 10 17 17 10 10 16 16 13 13 32 32 33 33 14 14 35 35 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 16 16 18 18 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 14 15 17 36 3 9 19 7 12 7 12 7 12 2 9 19 2 9 19 2 9 19 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 10 13 10 13 9 29 9 29 12 24 25 12 24 25 12 24 25 10 22 23 10 22 23 10 22 23 8 14 8 14 15 30 31 15 30 31 7 14 7 14 7 14 4 29 4 29 4 29 16 17 16 17 16 32 33 16 32 33 16 32 33 1 15 1 15 18 35 18 35 1 14 1 14 1 14 1 36 1 36 0.1954 178.7993 -0.077 179.8479 54.6475 170.1062 -70.0174 165.6978 -10.2928 47.1826 -128.808 -75.4611 108.5483 129.2199 14.3694 -108.6625 -115.2315 129.918 6.8861 10.9322 -103.9182 133.0498 -56.4677 -178.9784 64.2572 -168.7525 68.7367 -48.0277 65.3692 -57.1415 -173.9059 -69.3134 49.79 170.1925 44.0924 163.1958 -76.4016 170.3741 -70.5225 49.88 -20.0616 158.0937 155.09 -26.7546 1.722 -179.4874 -173.6405 5.1502 -134.5018 103.3904 -14.5021 -13.7469 -135.8547 106.2528 109.0462 -13.0616 -130.9541 40.8817 -80.6863 163.7181 163.8479 42.2799 -73.3156 -80.0393 158.3927 42.7972 1.4469 -178.9662 -176.6195 2.9674 155.5303 -82.6874 32.3279 -26.3632 95.4191 -149.5655 -12.5508 167.8583 109.7504 -69.8405 -135.0302 45.379 7.8664 -171.0279 129.7346 -49.1597 -110.7551 70.3506 10.689 -169.1805 -169.7006 10.4299 34.2605 -86.1997 158.1 -86.4183 153.1215 37.4213 158.3688 37.9086 -77.7917 179.8521 1.2467 -0.2606 -178.8659 -179.9123 0.3296 0.2106 -179.5474 157.7615 -23.8298 -81.4327 96.976 35.303 -146.2883 -0.0573 -179.9746 179.6922 -0.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 10047 LenP2D= 33033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.71D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00417 0.00532 0.00629 0.00915 0.00969 0.01136 0.01203 0.01366 0.01414 0.01469 0.01577 0.01648 0.01744 0.01914 0.01948 0.02263 0.03025 0.03488 0.03560 0.03716 0.04242 0.04336 0.04691 0.05064 0.05256 0.05504 0.05530 0.05559 0.05584 0.05773 0.06036 0.06075 0.06271 0.07837 0.07898 0.08049 0.08309 0.08698 0.08892 0.09020 0.09543 0.09554 0.11160 0.11688 0.12089 0.14472 0.14941 0.15975 0.16000 0.16002 0.16008 0.16049 0.16340 0.16671 0.19848 0.20929 0.21562 0.22598 0.23090 0.24065 0.24684 0.24963 0.25378 0.26869 0.27199 0.27222 0.27460 0.28047 0.28248 0.29570 0.30340 0.30712 0.30990 0.31365 0.32165 0.32340 0.32436 0.32595 0.32632 0.32711 0.32767 0.32838 0.32883 0.33232 0.33481 0.33628 0.33784 0.34013 0.34526 0.35816 0.35833 0.36301 0.36550 0.36824 0.37919 0.40621 0.45161 0.48660 0.52103 0.52438 0.53212 RFO step: Lambda=-5.64494747D-07. 1 2 3 0.00115612 0.00000219 0.00000000 0.00000514 0.00000481 0.00000481 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 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 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 3.39639 3.40644 2.77196 1.87148 2.90801 2.97025 2.92372 2.93446 2.75862 2.59390 2.92772 2.10483 2.92516 2.09691 2.09520 2.62032 2.89180 2.88160 2.09944 2.09378 2.87263 2.08795 2.09725 2.78343 2.08505 2.08638 2.08981 2.06838 2.93426 2.09931 2.08768 2.63797 2.74327 2.84403 2.10025 2.08841 2.61120 2.06508 2.05644 1.57206 1.90487 1.76229 1.90308 1.91907 1.99226 1.93599 1.94233 2.08577 1.92853 2.26880 2.02488 1.90136 1.91687 1.82942 1.88113 1.90612 1.94190 1.93809 1.89824 1.91079 1.89984 1.87327 2.09701 2.08709 2.09626 1.97685 1.91942 1.90805 1.90488 1.90683 1.84297 1.78442 1.96271 1.90944 1.98153 1.96195 1.86452 2.13998 2.07912 2.06408 1.93455 1.93463 1.93927 1.88523 1.87626 1.89180 1.94821 2.19709 2.13788 1.98436 1.88610 1.92593 1.90477 1.90224 1.85595 2.09553 2.22066 1.96674 1.90230 1.91386 1.91889 1.90641 1.95751 1.86438 1.95190 2.18849 2.13915 1.98566 2.15898 2.13846 1.94839 2.07566 2.25901 0.00514 3.05669 -0.00577 3.12088 1.10404 -3.12091 -1.03391 2.78537 -0.36921 0.68202 -2.47255 -1.45195 1.67667 2.62759 0.53005 -1.49893 -1.61684 2.56880 0.53982 0.59417 -1.50337 2.75084 -0.97566 -3.10876 1.11686 -2.93123 1.21885 -0.83872 1.14423 -0.98887 -3.04644 -1.08775 1.00557 3.11032 0.84660 2.93992 -1.23851 3.08489 -1.10496 0.99978 -0.16688 2.89412 2.99058 -0.23161 0.05649 -3.09032 -3.09985 0.03652 -2.68186 1.46988 -0.59895 -0.50397 -2.63542 1.57894 1.50768 -0.62377 -2.69260 0.79251 -1.34403 2.92324 2.94134 0.80479 -1.21113 -1.29906 2.84758 0.83166 -0.05625 3.08177 -3.11682 0.02120 2.67286 -1.49304 0.52952 -0.54930 1.56799 -2.69264 -0.26957 2.87556 1.87504 -1.26301 -2.40097 0.74416 0.28819 -2.84839 2.40673 -0.72985 -1.75742 1.38918 0.24392 -2.92359 -2.90109 0.21459 0.77177 -1.31434 2.92398 -1.33507 2.86201 0.81714 2.92806 0.84195 -1.20291 3.11588 0.06138 -0.00335 -3.05786 -3.11841 0.03680 -0.00113 -3.12910 2.67775 -0.56305 -1.51471 1.52768 0.54873 -2.69206 0.00505 -3.11961 3.13320 0.00855 0.00005 -0.00001 -0.00006 0.00001 -0.00009 0.00008 0.00005 0.00003 -0.00002 0.00008 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00005 0.00003 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0.00004 0.00008 -0.00001 0.00001 0.00001 0.00005 0.00005 0.00000 -0.00001 -0.00006 0.00007 -0.00006 0.00002 -0.00001 0.00003 0.00004 0.00004 -0.00005 -0.00003 0.00002 0.00006 -0.00005 0.00005 -0.00010 0.00007 0.00011 0.00001 0.00002 0.00000 0.00006 0.00032 -0.00011 0.00026 -0.00020 -0.00001 -0.00021 -0.00003 0.00011 -0.00008 -0.00018 -0.00016 0.00016 0.00011 -0.00017 0.00026 -0.00002 -0.00008 -0.00001 0.00006 -0.00005 0.00012 0.00002 -0.00005 0.00003 0.00000 0.00007 -0.00008 -0.00001 -0.00001 0.00003 0.00030 -0.00009 0.00011 -0.00051 0.00035 -0.00012 -0.00005 -0.00001 0.00006 0.00011 0.00005 -0.00016 0.00002 0.00003 -0.00004 0.00011 0.00005 -0.00016 0.00021 -0.00009 -0.00009 0.00009 -0.00009 -0.00004 0.00006 0.00004 -0.00009 0.00009 0.00022 -0.00007 0.00001 -0.00017 -0.00006 0.00005 -0.00017 0.00007 -0.00002 0.00011 -0.00011 0.00004 0.00032 -0.00033 0.00241 0.00174 -0.00304 -0.00114 0.00612 0.00604 0.00636 0.00045 0.00089 0.00056 0.00100 0.00072 0.00116 -0.00164 -0.00142 -0.00169 -0.00166 -0.00144 -0.00172 -0.00211 -0.00189 -0.00216 -0.00023 -0.00024 -0.00032 -0.00045 -0.00045 -0.00054 -0.00011 -0.00011 -0.00020 0.00094 0.00107 0.00095 0.00147 0.00160 0.00147 0.00104 0.00117 0.00104 -0.00046 -0.00049 -0.00100 -0.00103 -0.00002 -0.00029 0.00048 0.00021 0.00167 0.00215 0.00228 0.00143 0.00191 0.00205 0.00142 0.00190 0.00203 -0.00019 -0.00023 -0.00026 -0.00027 -0.00031 -0.00034 -0.00012 -0.00016 -0.00019 -0.00003 -0.00002 0.00001 0.00001 0.00038 0.00056 0.00041 0.00034 0.00053 0.00038 0.00033 0.00032 0.00041 0.00040 0.00043 0.00042 -0.00084 -0.00058 -0.00103 -0.00077 -0.00130 -0.00104 -0.00014 0.00032 -0.00013 0.00033 -0.00060 -0.00079 -0.00080 -0.00068 -0.00087 -0.00088 -0.00063 -0.00083 -0.00083 -0.00084 -0.00018 -0.00124 -0.00058 -0.00156 0.00027 -0.00113 0.00070 0.00130 0.00056 0.00162 0.00088 0.00144 0.00070 0.00296 0.00080 0.00115 -0.00100 3.39629 3.40618 2.77171 1.87147 2.90774 2.97061 2.92384 2.93444 2.75863 2.59394 2.92776 2.10486 2.92524 2.09689 2.09521 2.62032 2.89185 2.88166 2.09944 2.09377 2.87257 2.08803 2.09719 2.78344 2.08504 2.08641 2.08985 2.06842 2.93421 2.09927 2.08770 2.63803 2.74322 2.84408 2.10015 2.08848 2.61131 2.06508 2.05646 1.57206 1.90492 1.76261 1.90297 1.91933 1.99206 1.93599 1.94212 2.08574 1.92864 2.26872 2.02470 1.90120 1.91702 1.82953 1.88097 1.90639 1.94188 1.93801 1.89823 1.91085 1.89978 1.87339 2.09703 2.08704 2.09629 1.97686 1.91949 1.90798 1.90487 1.90682 1.84300 1.78471 1.96261 1.90955 1.98101 1.96230 1.86440 2.13993 2.07911 2.06413 1.93466 1.93469 1.93910 1.88525 1.87629 1.89176 1.94832 2.19714 2.13772 1.98457 1.88601 1.92584 1.90486 1.90214 1.85591 2.09559 2.22070 1.96665 1.90239 1.91407 1.91882 1.90642 1.95734 1.86432 1.95196 2.18832 2.13921 1.98563 2.15909 2.13835 1.94843 2.07599 2.25868 0.00755 3.05843 -0.00881 3.11974 1.11016 -3.11487 -1.02756 2.78582 -0.36831 0.68258 -2.47155 -1.45123 1.67783 2.62595 0.52863 -1.50062 -1.61850 2.56736 0.53810 0.59206 -1.50526 2.74867 -0.97589 -3.10899 1.11654 -2.93169 1.21840 -0.83926 1.14412 -0.98898 -3.04663 -1.08681 1.00665 3.11127 0.84807 2.94153 -1.23704 3.08593 -1.10379 1.00083 -0.16734 2.89363 2.98958 -0.23264 0.05646 -3.09062 -3.09937 0.03673 -2.68019 1.47203 -0.59667 -0.50253 -2.63351 1.58099 1.50909 -0.62188 -2.69057 0.79232 -1.34426 2.92298 2.94107 0.80448 -1.21147 -1.29918 2.84742 0.83147 -0.05628 3.08175 -3.11681 0.02121 2.67323 -1.49248 0.52993 -0.54895 1.56852 -2.69226 -0.26924 2.87589 1.87545 -1.26261 -2.40054 0.74458 0.28735 -2.84897 2.40571 -0.73062 -1.75872 1.38814 0.24378 -2.92327 -2.90122 0.21492 0.77117 -1.31513 2.92319 -1.33575 2.86113 0.81626 2.92743 0.84112 -1.20374 3.11504 0.06120 -0.00459 -3.05843 -3.11998 0.03707 -0.00226 -3.12840 2.67904 -0.56249 -1.51309 1.52856 0.55017 -2.69136 0.00801 -3.11881 3.13436 0.00754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000023 0.006516 0.001157 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.924110e-06 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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 15 17 17 18 16 18 5 34 4 5 6 11 7 12 9 19 8 20 21 10 13 10 22 23 12 24 25 14 26 27 28 29 15 30 31 16 17 16 32 33 18 35 36 1.7973 1.8026 1.4669 0.9903 1.5389 1.5718 1.5472 1.5528 1.4598 1.3726 1.5493 1.1138 1.5479 1.1096 1.1087 1.3866 1.5303 1.5249 1.111 1.108 1.5201 1.1049 1.1098 1.4729 1.1034 1.1041 1.1059 1.0945 1.5527 1.1109 1.1048 1.396 1.4517 1.505 1.1114 1.1051 1.3818 1.0928 1.0882 -DE/DX = 0.0001|-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 = 0.0001|-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 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 16 5 4 4 4 5 5 6 3 3 7 2 2 2 3 3 9 3 3 3 8 8 20 4 4 10 6 6 6 10 10 22 5 5 5 12 12 24 7 7 8 3 3 3 26 26 27 4 4 9 7 7 7 15 15 30 10 10 16 13 13 13 16 16 32 1 1 14 14 14 18 1 1 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 34 5 6 11 6 11 11 7 12 12 3 9 19 9 19 19 8 20 21 20 21 21 10 13 13 10 22 23 22 23 23 12 24 25 24 25 25 8 14 14 26 27 28 27 28 28 9 29 29 15 30 31 30 31 31 16 17 17 16 32 33 32 33 33 14 15 15 18 35 35 17 36 36 90.0723 109.1408 100.9718 109.0386 109.9546 114.1481 110.9243 111.2873 119.5059 110.4966 129.9924 116.0172 108.9398 109.8283 104.8179 107.781 109.2129 111.2627 111.0447 108.7612 109.4803 108.8526 107.3305 120.1496 119.5815 120.1071 113.2654 109.9749 109.3234 109.1416 109.2533 105.5946 102.2397 112.4549 109.4028 113.5331 112.4115 106.8289 122.6118 119.1249 118.2629 110.8416 110.8463 111.1118 108.0156 107.502 108.3923 111.624 125.8838 122.4915 113.6953 108.0658 110.3474 109.135 108.9901 106.3382 120.0649 127.2346 112.6862 108.9937 109.6559 109.9444 109.2292 112.1568 106.821 111.8359 125.3914 122.5641 113.7697 123.7006 122.5249 111.6347 118.9268 129.4317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 16 16 34 34 34 5 5 6 6 11 11 4 4 4 6 6 6 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 3 3 12 12 3 3 7 7 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 4 4 13 13 4 4 4 10 10 10 6 6 22 22 23 23 5 5 24 24 25 25 7 7 8 8 7 7 7 30 30 30 31 31 31 10 10 17 17 10 10 16 16 13 13 32 32 33 33 14 14 35 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 16 16 18 18 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 14 15 17 36 3 9 19 7 12 7 12 7 12 2 9 19 2 9 19 2 9 19 8 20 21 8 20 21 8 20 21 26 27 28 26 27 28 26 27 28 10 13 10 13 9 29 9 29 12 24 25 12 24 25 12 24 25 10 22 23 10 22 23 10 22 23 8 14 8 14 15 30 31 15 30 31 7 14 7 14 7 14 4 29 4 29 4 29 16 17 16 17 16 32 33 16 32 33 16 32 33 1 15 1 15 18 35 18 35 1 14 1 14 1 14 1 36 1 0.2946 175.1357 -0.3305 178.8131 63.2567 -178.8147 -59.2388 159.5897 -21.154 39.077 -141.6667 -83.1904 96.0659 150.55 30.3695 -85.8822 -92.6382 147.1813 30.9296 34.0435 -86.1369 157.6113 -55.9009 -178.1186 63.9915 -167.9473 69.835 -48.0549 65.5596 -56.658 -174.5479 -62.3237 57.6151 178.2084 48.5064 168.4452 -70.9616 176.7514 -63.3098 57.2835 -9.5614 165.8207 171.3479 -13.27 3.2364 -177.0625 -177.6084 2.0926 -153.6591 84.2178 -34.3172 -28.8753 -150.9985 90.4665 86.3835 -35.7396 -154.2746 45.4077 -77.0075 167.4891 168.5261 46.1109 -69.3925 -74.4305 163.1543 47.6508 -3.223 176.5724 -178.5807 1.2148 153.1435 -85.5449 30.3392 -31.4725 89.8391 -154.2767 -15.4452 164.7577 107.4321 -72.365 -137.5657 42.6372 16.5118 -163.201 137.8957 -41.8171 -100.6928 79.5943 13.9754 -167.5093 -166.2203 12.2951 44.2192 -75.3062 167.532 -76.4938 163.9808 46.8189 167.7655 48.2402 -68.9217 178.527 3.5166 -0.1919 -175.2022 -178.672 2.1084 -0.0647 -179.2843 153.4235 -32.2602 -86.7866 87.5297 31.4399 -154.2438 0.2894 -178.7402 179.5194 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 0 240.23559999999986 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74102 1.22739 0.97726 1.00745 1.08615 0.83626 1.79729 1.79457 1.80594 0.21030 0.21056 0.20951 0.69454 0.66191 0.79849 0.42038 0.38430 0.82898 1.13230 0.85950 0.94360 0.90305 1.17729 1.06022 1.22634 0.42401 0.27179 0.43361 1.17432 0.81383 0.72106 0.55044 0.85888 0.87469 0.86338 -0.00582 0.02463 -0.05282 1.17438 0.81368 0.75399 0.39327 0.91458 0.90821 0.77911 -0.10328 -0.19376 0.20800 1.17447 0.81400 0.74268 0.58564 0.80051 0.88793 0.85141 0.07493 0.14195 0.10665 1.17428 0.81410 0.72064 0.66272 0.86628 0.89932 0.89967 0.10316 0.20065 0.20403 1.17429 0.81370 0.74575 0.43265 0.90961 0.90943 0.79869 -0.03315 -0.06778 0.19303 1.17421 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0.22901 0.51405 0.24214 0.51830 0.27626 0.52418 0.22625 0.50954 0.24984 0.51395 0.26210 0.50844 0.26056 0.51057 0.26057 0.49790 0.16370 0.51907 0.22351 0.51296 0.21267 0.4361 1.0469 -0.4879 1.2346 -124.7782 -101.0608 -116.1743 -2.2798 2.7541 0.3474 -10.7738 12.9437 -2.1699 -2.2798 2.7541 0.3474 -16.4232 7.9120 -6.4427 -31.8626 37.6519 -11.9643 -38.2264 0.4291 -0.6570 -5.6896 -6289.3484 -1221.0400 -369.1706 104.4244 40.8002 17.4798 14.1376 -11.2381 0.0187 -1056.3290 -1081.6135 -279.5035 24.1213 -11.5790 -3.0040 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 0 240.23559999999986 AuxInfo=1/0/N:11,13,12,15,9,8,17,6,18,10,7,14,4,16,5,3,2,1/CRV:3.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36SOCC3CCC3CCC3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s6;s5;s7s8;s3;s4s9;s7;s10;s13;s1s14s15;s14;s1s17;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.525007 0.000000 6.949838 2.577760 0.000000 6.101639 3.711976 1.538852 0.000000 8.303169 1.466861 1.571787 2.399849 0.000000 6.533830 3.466135 1.547166 2.512983 2.618002 0.000000 4.643029 5.057881 2.590723 1.459797 3.769333 2.915422 0.000000 5.195963 4.863468 2.554760 2.942590 3.969338 1.547928 2.554810 0.000000 8.457497 2.455037 2.473127 2.394322 1.549284 3.815149 3.827355 4.899667 0.000000 4.063698 5.492497 2.925149 2.467188 4.343403 2.566323 1.386611 1.524880 4.814523 0.000000 7.326545 2.888700 1.552847 2.531881 2.573945 2.559198 3.328134 3.096502 3.227661 3.515673 0.000000 7.092250 3.652087 2.394038 1.372631 2.389488 3.621277 2.567237 4.290248 1.520130 3.777380 3.267999 0.000000 4.178566 6.284899 3.982499 2.584246 4.966410 4.439404 1.530277 3.957150 4.610616 2.528478 4.566937 3.121957 0.000000 2.654304 6.958156 4.389711 3.812937 5.812825 3.910938 2.465829 2.573295 6.201676 1.472926 4.814444 5.028604 2.871494 0.000000 2.937418 7.579602 5.161861 3.888344 6.217442 5.231826 2.581192 4.441231 6.008808 2.944953 5.822446 4.531911 1.552742 2.544659 0.000000 1.797291 7.821931 5.262798 4.320889 6.560800 5.008521 2.862331 3.846103 6.664234 2.485631 5.756789 5.299943 2.489410 1.395953 1.504997 0.000000 2.644885 7.851685 5.360419 5.073165 6.845340 4.614338 3.833345 3.090608 7.422895 2.620008 5.601134 6.360775 4.293951 1.451674 3.799822 2.370484 0.000000 1.802610 9.171478 6.642486 6.180957 8.109082 5.952127 4.821517 4.450105 8.568616 3.787960 6.878469 7.388730 4.907583 2.373542 4.036986 2.547122 1.381788 0.000000 8.399119 2.121483 2.186408 2.835185 1.113827 2.650568 4.045337 4.092539 2.185550 4.526779 3.486709 2.850461 5.245560 5.955749 6.321336 6.682390 6.971435 8.214448 0.000000 7.367203 3.355425 2.204086 3.491527 2.967588 1.109635 3.979670 2.184713 4.386378 3.504435 2.795683 4.493079 5.509730 4.742089 6.291903 5.947365 5.205443 6.575149 3.000000 0.000000 6.665541 3.779821 2.174039 2.768842 2.762675 1.108735 3.153206 2.175897 3.900781 2.926942 3.508350 3.692776 4.570044 4.186392 5.219342 5.136841 4.961020 6.217160 2.345596 1.787050 0.000000 5.467302 5.083131 2.947023 3.531414 4.432813 2.192098 3.186111 1.110978 5.381267 2.161143 2.906755 4.865893 4.504367 2.941135 5.042382 4.283979 3.135962 4.503488 4.755625 2.438967 3.084283 0.000000 5.121066 5.632374 3.499196 3.868556 4.759408 2.181455 3.349388 1.107983 5.780847 2.160352 4.142362 5.180469 4.627159 2.734362 4.792587 4.017943 2.884269 4.183206 4.670024 2.576243 2.425249 1.767406 0.000000 9.183150 2.944836 3.420266 3.264842 2.220078 4.586426 4.628744 5.756691 1.104898 5.656584 4.298230 2.207451 5.279663 7.016806 6.599346 7.387417 8.275260 9.388844 2.423008 5.126655 4.448592 6.337994 6.543587 0.000000 9.007039 2.520573 2.968632 3.027336 2.185036 4.452417 4.418332 5.467033 1.109817 5.398813 3.182624 2.197475 5.120187 6.761722 6.613271 7.237546 7.943503 9.092218 3.066717 4.901046 4.745198 5.755725 6.437240 1.778348 0.000000 7.909971 2.895003 2.201797 2.806019 2.737970 3.520703 3.772088 4.102945 2.909097 4.266720 1.103361 3.106247 4.762917 5.532327 6.170567 6.302247 6.427906 7.635745 3.809389 3.801016 4.348772 3.940995 5.176734 3.976522 2.516015 0.000000 6.538131 3.985059 2.202386 2.768310 3.531809 2.844964 3.067415 2.783669 4.062859 3.031025 1.104065 3.733915 4.207428 4.122436 5.340569 5.088150 4.802977 6.031196 4.349952 3.180646 3.866181 2.347832 3.847152 5.156409 4.038667 1.786022 0.000000 8.088080 2.743639 2.207121 3.503126 2.923064 2.801671 4.294062 3.473097 3.875030 4.258053 1.105881 4.206215 5.613401 5.521123 6.795484 6.597741 6.110311 7.436637 3.759882 2.581091 3.790341 3.110639 4.380405 4.860809 3.767230 1.781654 1.792320 0.000000 7.102322 4.649564 3.454741 2.200767 3.428958 4.596883 2.961672 5.094229 2.301382 4.313379 4.237781 1.094540 2.959055 5.367101 4.323939 5.354435 6.777500 7.658065 3.779714 5.529225 4.578065 5.699660 5.941081 2.642571 2.823093 3.963412 4.572175 5.226827 0.000000 4.361452 6.567813 4.333472 3.042208 5.383771 4.965915 2.151795 4.404707 4.931630 3.025524 4.547005 3.508509 1.110905 3.246105 2.185401 2.867270 4.534205 5.080529 5.855509 5.962069 5.299447 4.704734 5.184892 5.697933 5.213555 4.594790 4.042991 5.615140 3.317440 0.000000 5.061477 6.259500 4.243371 2.712622 4.901168 4.888308 2.176670 4.706570 4.261872 3.400363 4.975395 2.747665 1.104753 3.895292 2.178964 3.433921 5.336053 5.927520 5.122136 5.974877 4.868251 5.345745 5.383822 4.748224 4.812944 5.009165 4.824843 6.044670 2.244454 1.773434 0.000000 3.399275 7.695867 5.378029 4.117423 6.269012 5.313103 2.962181 4.675796 6.093970 3.317355 6.288428 4.666705 2.192530 3.042352 1.111403 2.145228 4.248618 4.483151 6.180674 6.386619 5.066284 5.459708 4.869762 6.536950 6.843066 6.684916 5.948783 7.224590 4.430325 3.091290 2.440592 0.000000 3.068067 8.454110 6.092311 4.742418 7.103956 6.283465 3.515820 5.480947 6.725164 3.964959 6.642036 5.210903 2.191579 3.427329 1.105138 2.177360 4.532546 4.503365 7.261812 7.343041 6.298780 5.996549 5.852470 7.279842 7.247661 6.872809 6.115111 7.654945 4.816152 2.439329 2.574946 1.779724 0.000000 9.631054 0.990344 2.799406 4.162602 2.021166 3.257698 5.372971 4.685245 3.320946 5.567633 3.079979 4.360314 6.727967 7.004134 7.917361 7.996526 7.748717 9.105536 2.382585 2.847029 3.595378 4.846997 5.329979 3.803842 3.478735 3.365744 4.111931 2.636589 5.408420 7.052605 6.817819 8.011092 8.856946 0.000000 3.698926 7.661350 5.315703 5.344308 6.809543 4.397135 4.306097 2.872447 7.581990 2.961246 5.438912 6.696252 5.045898 2.249880 4.759813 3.401232 1.092791 2.174233 6.942436 4.768608 4.847976 2.675892 2.522138 8.468782 8.067075 6.364279 4.657353 5.758296 7.258926 5.264918 6.076843 5.170594 5.554631 7.433129 0.000000 2.516203 10.083668 7.593329 7.222011 9.077811 6.820233 5.887094 5.294841 9.600719 4.800216 7.753774 8.452476 5.983770 3.430702 5.074813 3.604861 2.236901 1.088220 9.176092 7.342216 7.102511 5.236625 4.918591 10.434934 10.106506 8.539467 6.871320 8.230077 8.740759 6.106778 7.004859 5.492237 5.454754 9.957895 2.661777 0.000000 1.0222838 0.2101107 0.1830077 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 10010 LenP2D= 32842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.29D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1092.29284742561 -1092.36874770260 -0.075900276987 -1092.68795686998 -0.319209167378 -1092.69737371459 -0.009416844608 -1092.72371744645 -0.026343731867 -1092.72572368184 -0.002006235381 -1092.72596934575 -0.000245663915 -1092.72599661143 -0.000027265684 -1092.72600062995 -0.000004018519 -1092.72615497546 -0.000154345503 -1092.72615530817 -0.000000332716 -1092.72615533978 -0.000000031613 -1092.72615561614 -0.000000276354 -1092.72615563970 -0.000000023560 -1092.72615564125 -0.000000001549 -1092.72615564134 -0.000000000089 -1092.72615564138 -0.000000000042 -1092.72615564138 -0.000000000003 -1092.72615564 18 1.089003542978e+03 -5.432988709569e+03 1.815667354141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71588416e-01 4.11894679e-01 -1.91943326e-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 16 8 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 0.039324444 -0.024886695 0.002969618 -0.021732312 -0.001828192 0.012146048 -0.001790910 -0.005521573 -0.013288880 0.014156805 0.019957280 0.002352095 0.002650689 -0.006922979 0.001040244 0.000085389 0.000925192 -0.004097334 -0.017036550 -0.014364617 -0.001580148 -0.001174533 0.009551176 -0.001616391 -0.003906174 -0.003648321 -0.002845544 0.010908384 0.010752732 -0.001367416 0.002075050 -0.005262964 0.008336183 -0.015425850 -0.007284936 -0.001821606 0.002456543 -0.007757423 0.004524337 -0.009625151 0.014286404 0.001551452 -0.000328275 -0.017415302 -0.005510618 -0.002186987 -0.000351869 0.003915413 -0.025795569 0.002412095 -0.002866720 0.009135934 0.009627967 -0.000025398 0.006480453 -0.001097656 -0.004482990 -0.001474694 0.003233505 0.000569193 -0.000167158 -0.001719696 0.000746527 0.000703579 0.001057666 -0.000667069 0.000193840 0.000254552 0.001787306 -0.001311739 -0.001665112 -0.002653553 -0.000622043 0.002667316 -0.001107226 -0.001356960 -0.001250579 0.001168304 0.004728661 0.001076874 0.000899462 -0.003127302 0.009158370 0.000518263 0.006441430 -0.011852628 -0.001046154 0.000087416 -0.000284783 -0.000829357 0.000698485 0.001801763 0.001316521 -0.000540797 0.000285348 0.001233817 -0.000396136 0.001059643 -0.001399674 -0.000178211 0.013060478 0.001759477 0.000117088 0.008073161 -0.000167339 0.007933163 0.003873797 0.000539156 0.039324444 0.008212873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1092.73928981395 -1092.74029959366 -0.001009779713 -1092.74028810585 0.000011487812 -1092.74030732280 -0.000019216952 -1092.74030761262 -0.000000289822 -1092.74039520848 -0.000087595854 -1092.74039590389 -0.000000695409 -1092.74039530205 0.000000601834 -1092.74039605786 -0.000000755807 -1092.74039607388 -0.000000016023 -1092.74039607429 -0.000000000411 -1092.74039607450 -0.000000000212 -1092.74039607454 -0.000000000036 -1092.74039607455 -0.000000000011 -1092.74039607 14 1.088092257749e+03 -5.396908934952e+03 1.798133409143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.114126 -18.756233 -9.945174 -9.930800 -9.925734 -9.911920 -9.910839 -9.909609 -9.908960 -9.908058 -9.906251 -9.903184 -9.902041 -9.900401 -9.896714 -9.894535 -9.892045 -9.877615 -7.715658 -5.737459 -5.732727 -5.727463 -0.924226 -0.810523 -0.785851 -0.745126 -0.721252 -0.689401 -0.672241 -0.654230 -0.640268 -0.616007 -0.598452 -0.569547 -0.547264 -0.526324 -0.504944 -0.492129 -0.462887 -0.449874 -0.445311 -0.434162 -0.427355 -0.411675 -0.401872 -0.388321 -0.375778 -0.365201 -0.360717 -0.355295 -0.345354 -0.339544 -0.336550 -0.332655 -0.329278 -0.321054 -0.317727 -0.312961 -0.307443 -0.304096 -0.291552 -0.289857 -0.265721 -0.257257 -0.251433 -0.228121 -0.212656 -0.207158 -0.166261 -0.067091 -0.035494 0.002378 0.023089 0.036717 0.052220 0.064060 0.084350 0.093287 0.102329 0.104543 0.111309 0.118581 0.122642 0.130133 0.135471 0.140292 0.143656 0.151680 0.155132 0.160304 0.164462 0.171641 0.175422 0.178819 0.182751 0.186646 0.192328 0.197617 0.201170 0.212481 0.214224 0.219078 0.233160 0.245702 0.250706 0.260864 0.264565 0.268328 0.276405 0.284609 0.287403 0.297796 0.302892 0.305037 0.309391 0.312576 0.318315 0.333571 0.342030 0.347099 0.353604 0.369029 0.372148 0.378181 0.383448 0.390265 0.393179 0.397341 0.407442 0.411709 0.419222 0.427472 0.433714 0.443008 0.449337 0.457252 0.460906 0.468435 0.478283 0.498405 0.515168 0.522605 0.529827 0.537713 0.547362 0.555691 0.574966 0.587483 0.592796 0.595193 0.610130 0.611972 0.617608 0.638759 0.650151 0.665149 0.679123 0.694228 0.738877 0.756430 0.765322 0.787341 0.806314 0.834836 0.843116 0.869922 0.871990 0.920224 0.925621 0.929655 0.944007 0.949766 0.967809 0.977529 0.990280 1.007810 1.021219 1.034358 1.064327 1.084506 1.095908 1.119612 1.122514 1.139135 1.150866 1.160600 1.175922 1.178532 1.189075 1.194320 1.223642 1.238138 1.260800 1.303420 1.322711 1.329435 1.356762 1.369272 1.400751 1.434185 1.515272 1.755212 5.096378 5.123314 5.241672 7.449184 22.339138 22.488299 22.530265 22.576754 22.593825 22.609454 22.635256 22.652289 22.668061 22.688093 22.691641 22.703018 22.735262 22.748397 22.776106 22.833109 41.534657 191.711729 121.095947 29.118081 15.959838 15.953625 15.955274 15.957286 15.953711 15.952702 15.957437 15.954723 15.953622 15.956999 15.956654 15.952619 15.956936 15.955240 15.956417 15.956073 18.392108 17.454216 17.460228 17.470017 2.526804 1.596902 1.469345 1.537796 1.390149 1.591483 1.703137 1.705047 1.568696 1.722608 1.392385 1.429762 1.448343 1.496673 1.598075 1.469009 1.479646 1.232735 1.305623 1.153850 1.156863 1.022106 1.165244 1.257086 1.358626 1.177516 1.226336 1.158362 1.276152 1.174033 1.309238 1.408421 1.259598 1.284694 1.591567 1.424500 1.474239 1.445816 1.240444 1.737685 1.507145 1.781679 1.321589 1.533438 2.004741 1.349561 1.301629 1.498813 1.527195 1.918862 1.505821 1.419323 2.200410 1.412729 1.213419 1.270883 1.181207 1.202982 1.296136 1.190435 1.219949 1.240335 1.302559 1.417457 1.293533 1.338497 1.387217 1.317422 1.353736 1.152127 1.016118 1.315786 1.220185 1.290610 1.297219 1.360869 1.237323 1.261632 1.292126 1.244959 1.604776 1.403791 1.542287 1.403686 1.394345 1.387873 2.087539 1.471030 1.558419 1.448306 1.408874 1.399164 1.427103 1.421158 1.628119 1.742099 1.764863 1.807577 1.632532 1.760480 1.604269 2.005872 2.028881 1.730261 2.299173 1.911008 1.704256 2.198207 1.961526 2.002071 2.372332 2.103932 2.138612 2.209990 2.021445 2.363831 1.929487 2.036307 2.263554 2.044904 2.270730 2.046241 1.871501 2.389322 2.773731 2.011272 2.197444 2.326767 2.157811 2.638673 2.273640 2.611783 2.481272 2.112498 2.356376 2.791407 2.302675 2.160958 2.350959 2.312705 2.368542 2.411948 2.846907 2.316008 2.818399 3.030858 3.020181 2.967935 3.056804 2.907477 3.056384 2.982969 2.950226 3.086086 2.775802 3.058087 2.571378 2.731930 2.748975 2.677523 2.765548 2.698740 2.690663 2.906585 2.868590 2.703397 2.891576 2.702901 2.727727 2.919798 2.985991 3.228306 2.772735 2.926162 2.847734 3.159023 2.826967 2.927980 2.961611 4.898962 13.839728 13.892238 13.871415 29.799433 57.411717 57.401614 57.415148 57.406912 57.415951 57.409081 57.401128 57.401960 57.399071 57.384998 57.397730 57.384484 57.393249 57.400171 57.396507 57.396128 105.847304 495.291549 1.088092257749D+03 PT2915.600S 2017-10-20T03:03:57.000+02:00 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 S O 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 0.307706 -0.431710 0.177409 0.351810 -0.180161 -0.544862 0.123777 -0.552690 -0.487755 0.177448 -0.823330 -0.482861 -0.558686 0.424378 -0.488334 -0.491978 -0.258978 -0.589403 0.221322 0.210955 0.225081 0.229328 0.224832 0.217794 0.244303 0.261184 0.243808 0.205444 0.249570 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0.30504 0.30939 0.31258 0.31832 0.33357 0.34203 0.34710 0.35360 0.36903 0.37215 0.37818 0.38345 0.39026 0.39318 0.39734 0.40744 0.41171 0.41922 0.42747 0.43371 0.44301 0.44934 0.45725 0.46091 0.46844 0.47828 0.49840 0.51517 0.52261 0.52983 0.53771 0.54736 0.55569 0.57497 0.58748 0.59280 0.59519 0.61013 0.61197 0.61761 0.63876 0.65015 0.66515 0.67912 0.69423 0.73888 0.75643 0.76532 0.78734 0.80631 0.83484 0.84312 0.86992 0.87199 0.92022 0.92562 0.92965 0.94401 0.94977 0.96781 0.97753 0.99028 1.00781 1.02122 1.03436 1.06433 1.08451 1.09591 1.11961 1.12251 1.13914 1.15087 1.16060 1.17592 1.17853 1.18908 1.19432 1.22364 1.23814 1.26080 1.30342 1.32271 1.32943 1.35676 1.36927 1.40075 1.43418 1.51527 1.75521 5.09638 5.12331 5.24167 7.44918 22.33914 22.48830 22.53027 22.57675 22.59382 22.60945 22.63526 22.65229 22.66806 22.68809 22.69164 22.70302 22.73526 22.74840 22.77611 22.83311 41.53466 191.71173 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74105 1.22733 0.97804 1.00712 1.08934 0.85449 1.79581 1.79366 1.80608 0.21075 0.21093 0.20974 0.67237 0.64632 0.79600 0.44061 0.41073 0.84663 1.13236 0.85944 0.94636 0.91703 1.13767 1.00839 1.29041 0.41892 0.23136 0.49529 1.17435 0.81384 0.71844 0.56708 0.85790 0.86797 0.85796 -0.01138 0.02242 -0.05202 1.17440 0.81372 0.75151 0.43111 0.91269 0.90533 0.76848 -0.11849 -0.19244 0.22458 1.17451 0.81397 0.73932 0.59491 0.77730 0.83347 0.91130 0.07213 0.07654 0.17355 1.17429 0.81412 0.72006 0.66765 0.86089 0.89956 0.89775 0.09772 0.19676 0.19057 1.17434 0.81372 0.74457 0.46326 0.90437 0.90123 0.78725 -0.03291 -0.09047 0.20827 1.17424 0.81414 0.71924 0.67040 0.87710 0.88452 0.91683 0.12569 0.16487 0.21314 1.17427 0.81418 0.72546 0.63859 0.89047 0.86274 0.92330 0.11932 0.11029 0.24030 1.17435 0.81371 0.74602 0.46318 0.89533 0.90828 0.78057 -0.09627 -0.05690 0.21225 1.17424 0.81424 0.72246 0.71256 0.92739 0.91480 0.86464 0.23434 0.24553 0.15144 1.17440 0.81403 0.74292 0.59565 0.88560 0.93739 0.76531 0.11793 0.16718 0.25684 1.17425 0.81418 0.72088 0.66076 0.86382 0.89474 0.91520 0.11984 0.16926 0.21629 1.17431 0.81383 0.74644 0.45699 0.91427 0.89724 0.81342 -0.25571 -0.21581 0.20489 1.17424 0.81421 0.72122 0.66493 0.87150 0.88562 0.92158 0.09722 0.16066 0.18543 1.17441 0.81380 0.72947 0.77673 0.80801 0.93425 0.82177 0.01645 0.08296 0.30704 1.17436 0.81406 0.75084 0.50084 0.89798 0.93418 0.79175 -0.03122 0.17177 0.24829 1.17442 0.81413 0.74926 0.67198 0.95132 0.81205 0.83209 0.14955 0.09084 0.31509 0.51709 0.27554 0.51445 0.28399 0.51320 0.27059 0.51119 0.25933 0.51218 0.26014 0.51290 0.26289 0.50623 0.25828 0.51118 0.25008 0.51220 0.25941 0.51148 0.27904 0.51579 0.24914 0.50909 0.25333 0.51459 0.26467 0.50816 0.26173 0.51175 0.26106 0.49138 0.17567 0.51338 0.23741 0.50805 0.22907 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 S O 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 0.262987 -0.437223 0.183441 0.329111 -0.167003 -0.519378 0.126375 -0.560170 -0.498915 0.159474 -0.761645 -0.457246 -0.549214 0.450129 -0.496610 -0.464878 -0.252845 -0.560722 0.207372 0.201562 0.216208 0.229487 0.227681 0.224207 0.235484 0.238731 0.228392 0.209475 0.235074 0.237571 0.220744 0.230106 0.227191 0.332950 0.249219 0.262874 0.00000 2.53459741e-01 3.45447709e-01 -3.27879669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6442 0.8780 -0.8334 1.3713 -126.0007 -100.5861 -116.9019 -0.6326 3.9072 -0.8005 -11.5045 13.9101 -2.4056 -0.6326 3.9072 -0.8005 -9.6357 11.4129 -5.6560 -33.3315 29.5408 -13.0415 -40.2692 0.4206 -2.4514 8.0386 -6525.9472 -1247.2339 -349.3065 168.6803 85.6836 22.9756 -2.1259 -7.0002 -10.2356 -1081.6294 -1119.0818 -287.9025 -10.8315 13.9620 9.0858 0 -1092.7403961 4.112E-9 5.854E-5 -8.5532878,10.3418253,-1.7885375,-0.4703068,2.9049054,-0.5951287 C01 [X(C16H18O1S1)] 0.2534597 0.3454477 -0.3278797 @ 0.000042619 0.000010705 -0.000123808 0.000113497 -0.000027036 0.000194995 0.000084241 -0.000189672 0.000087502 0.000017437 0.000164097 0.000016688 -0.000166109 0.000013692 -0.000104721 0.000003388 0.000070656 -0.000054705 -0.000070930 -0.000017646 -0.000026239 -0.000015031 0.000034043 0.000030509 0.000022748 0.000062906 0.000118331 0.000051073 -0.000007258 -0.000000160 0.000001573 -0.000009313 0.000035822 -0.000069538 -0.000044948 -0.000068802 0.000073421 0.000005252 0.000016016 0.000010425 0.000003423 0.000036961 -0.000075995 -0.000052581 -0.000091208 -0.000057571 0.000028990 0.000078406 -0.000086384 -0.000027190 -0.000119143 0.000061790 -0.000069002 0.000137067 0.000033941 0.000077404 -0.000002864 -0.000004913 -0.000011070 0.000027593 0.000019112 -0.000011942 0.000008513 0.000011910 -0.000004470 0.000006307 -0.000002729 -0.000003945 0.000002856 0.000028581 -0.000027837 -0.000059422 -0.000048415 -0.000019374 -0.000065588 0.000014551 0.000002860 0.000000741 0.000011245 0.000016720 0.000003788 -0.000010555 0.000021633 -0.000012275 0.000002749 -0.000017907 -0.000002455 -0.000020928 -0.000006194 -0.000020700 -0.000009477 -0.000001026 -0.000028456 0.000037952 0.000007900 0.000029911 0.000007559 -0.000012041 0.000020969 -0.000039944 -0.000016532 -0.000123127 0.000042824 0.000018287 0.000025652 -0.000014117 0.000038415 0.000025045 240.23559999999986 AuxInfo=1/0/N:11,13,12,15,9,8,17,6,18,10,7,14,4,16,5,3,2,1/CRV:3.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36SOCC3CCC3CCC3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s6;s5;s7s8;s3;s4s9;s7;s10;s13;s1s14s15;s14;s1s17;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000191549 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H18OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.23559999999986 0 1 AuxInfo=1/0/N:11,13,12,15,9,8,17,6,18,10,7,14,4,16,5,3,2,1/CRV:3.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36SOCC3CCC3CCC3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s6;s5;s7s8;s3;s4s9;s7;s10;s13;s1s14s15;s14;s1s17;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-476.inp" -scrdir="/scratch/" chk=000191549-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 000191549 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 32 16 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 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 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 (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| 0.000314 0.000070 0.017047 0.003850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.049632e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.9428898028 224 516 224 69 69 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 36 36 36 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 0 240.23559999999986 AuxInfo=1/0/N:11,13,12,15,9,8,17,6,18,10,7,14,4,16,5,3,2,1/CRV:3.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36SOCC3CCC3CCC3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s6;s5;s7s8;s3;s4s9;s7;s10;s13;s1s14s15;s14;s1s17;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.525007 0.000000 6.949839 2.577760 0.000000 6.101639 3.711976 1.538852 0.000000 8.303169 1.466860 1.571786 2.399850 0.000000 6.533830 3.466135 1.547166 2.512983 2.618002 0.000000 4.643029 5.057881 2.590723 1.459797 3.769334 2.915422 0.000000 5.195963 4.863468 2.554760 2.942590 3.969338 1.547927 2.554810 0.000000 8.457497 2.455037 2.473127 2.394321 1.549284 3.815149 3.827355 4.899666 0.000000 4.063698 5.492497 2.925149 2.467188 4.343403 2.566322 1.386611 1.524879 4.814522 0.000000 7.326546 2.888700 1.552848 2.531881 2.573945 2.559198 3.328134 3.096502 3.227661 3.515673 0.000000 7.092250 3.652087 2.394037 1.372631 2.389488 3.621277 2.567237 4.290247 1.520130 3.777379 3.267999 0.000000 4.178566 6.284899 3.982499 2.584245 4.966410 4.439404 1.530276 3.957150 4.610615 2.528478 4.566937 3.121956 0.000000 2.654304 6.958156 4.389711 3.812937 5.812826 3.910938 2.465829 2.573294 6.201675 1.472927 4.814444 5.028604 2.871494 0.000000 2.937418 7.579602 5.161861 3.888345 6.217443 5.231826 2.581192 4.441230 6.008808 2.944953 5.822447 4.531911 1.552743 2.544659 0.000000 1.797291 7.821931 5.262798 4.320889 6.560799 5.008521 2.862331 3.846102 6.664233 2.485631 5.756789 5.299942 2.489410 1.395953 1.504996 0.000000 2.644885 7.851684 5.360419 5.073165 6.845340 4.614337 3.833344 3.090607 7.422895 2.620008 5.601134 6.360774 4.293951 1.451674 3.799822 2.370484 0.000000 1.802609 9.171478 6.642485 6.180957 8.109081 5.952126 4.821516 4.450104 8.568615 3.787960 6.878469 7.388730 4.907583 2.373541 4.036985 2.547122 1.381789 0.000000 8.399119 2.121483 2.186408 2.835185 1.113827 2.650569 4.045337 4.092539 2.185550 4.526778 3.486710 2.850461 5.245559 5.955749 6.321336 6.682390 6.971434 8.214448 0.000000 7.367203 3.355425 2.204086 3.491528 2.967588 1.109635 3.979670 2.184713 4.386378 3.504435 2.795684 4.493079 5.509730 4.742089 6.291904 5.947365 5.205443 6.575148 3.000001 0.000000 6.665542 3.779821 2.174039 2.768842 2.762674 1.108735 3.153206 2.175898 3.900780 2.926942 3.508350 3.692776 4.570045 4.186392 5.219343 5.136842 4.961020 6.217161 2.345595 1.787050 0.000000 5.467302 5.083131 2.947022 3.531414 4.432812 2.192096 3.186110 1.110977 5.381266 2.161142 2.906755 4.865892 4.504366 2.941135 5.042381 4.283978 3.135961 4.503488 4.755625 2.438967 3.084283 0.000000 5.121066 5.632374 3.499197 3.868557 4.759408 2.181455 3.349388 1.107984 5.780847 2.160352 4.142363 5.180469 4.627160 2.734362 4.792587 4.017943 2.884269 4.183206 4.670024 2.576243 2.425250 1.767406 0.000000 9.183150 2.944835 3.420266 3.264842 2.220078 4.586426 4.628745 5.756691 1.104898 5.656583 4.298230 2.207452 5.279663 7.016807 6.599346 7.387417 8.275260 9.388843 2.423008 5.126655 4.448592 6.337994 6.543587 0.000000 9.007039 2.520573 2.968631 3.027336 2.185036 4.452417 4.418333 5.467033 1.109818 5.398813 3.182623 2.197475 5.120186 6.761722 6.613272 7.237546 7.943502 9.092218 3.066717 4.901046 4.745198 5.755724 6.437240 1.778348 0.000000 7.909971 2.895003 2.201797 2.806020 2.737970 3.520704 3.772088 4.102945 2.909097 4.266720 1.103361 3.106247 4.762917 5.532328 6.170568 6.302247 6.427906 7.635745 3.809390 3.801017 4.348773 3.940995 5.176735 3.976521 2.516015 0.000000 6.538132 3.985059 2.202387 2.768311 3.531808 2.844964 3.067415 2.783670 4.062859 3.031025 1.104065 3.733915 4.207428 4.122436 5.340570 5.088150 4.802977 6.031196 4.349953 3.180647 3.866181 2.347833 3.847153 5.156409 4.038667 1.786022 0.000000 8.088080 2.743639 2.207122 3.503126 2.923064 2.801671 4.294061 3.473097 3.875030 4.258052 1.105880 4.206215 5.613400 5.521122 6.795483 6.597740 6.110311 7.436637 3.759882 2.581092 3.790342 3.110639 4.380405 4.860809 3.767230 1.781655 1.792320 0.000000 7.102322 4.649564 3.454740 2.200767 3.428959 4.596883 2.961673 5.094229 2.301382 4.313379 4.237781 1.094539 2.959055 5.367102 4.323940 5.354435 6.777500 7.658065 3.779714 5.529225 4.578065 5.699659 5.941081 2.642572 2.823093 3.963412 4.572175 5.226827 0.000000 4.361452 6.567814 4.333473 3.042208 5.383772 4.965915 2.151795 4.404706 4.931630 3.025524 4.547006 3.508509 1.110905 3.246105 2.185401 2.867270 4.534205 5.080529 5.855509 5.962070 5.299447 4.704734 5.184892 5.697933 5.213555 4.594791 4.042992 5.615141 3.317440 0.000000 5.061477 6.259500 4.243370 2.712621 4.901168 4.888308 2.176670 4.706569 4.261871 3.400363 4.975396 2.747665 1.104753 3.895292 2.178965 3.433921 5.336053 5.927520 5.122136 5.974877 4.868251 5.345745 5.383822 4.748224 4.812944 5.009165 4.824843 6.044670 2.244454 1.773434 0.000000 3.399275 7.695867 5.378029 4.117423 6.269012 5.313103 2.962180 4.675796 6.093969 3.317355 6.288428 4.666704 2.192530 3.042353 1.111403 2.145228 4.248618 4.483151 6.180674 6.386619 5.066285 5.459707 4.869762 6.536950 6.843066 6.684916 5.948783 7.224590 4.430325 3.091289 2.440592 0.000000 3.068067 8.454110 6.092312 4.742419 7.103956 6.283465 3.515820 5.480947 6.725164 3.964960 6.642037 5.210904 2.191579 3.427330 1.105139 2.177360 4.532547 4.503365 7.261812 7.343041 6.298781 5.996549 5.852470 7.279843 7.247661 6.872809 6.115112 7.654945 4.816153 2.439329 2.574947 1.779724 0.000000 9.631054 0.990344 2.799406 4.162602 2.021166 3.257698 5.372971 4.685245 3.320946 5.567632 3.079979 4.360314 6.727966 7.004134 7.917362 7.996525 7.748716 9.105536 2.382586 2.847029 3.595377 4.846996 5.329979 3.803842 3.478735 3.365744 4.111930 2.636589 5.408420 7.052606 6.817819 8.011092 8.856946 0.000000 3.698927 7.661349 5.315703 5.344308 6.809543 4.397135 4.306096 2.872447 7.581990 2.961246 5.438912 6.696252 5.045898 2.249880 4.759812 3.401233 1.092790 2.174233 6.942436 4.768608 4.847976 2.675892 2.522138 8.468782 8.067075 6.364279 4.657354 5.758296 7.258926 5.264918 6.076843 5.170594 5.554631 7.433129 0.000000 2.516203 10.083668 7.593330 7.222012 9.077811 6.820233 5.887094 5.294841 9.600718 4.800216 7.753774 8.452476 5.983770 3.430702 5.074813 3.604862 2.236901 1.088221 9.176092 7.342216 7.102512 5.236625 4.918591 10.434935 10.106506 8.539468 6.871321 8.230077 8.740759 6.106778 7.004859 5.492238 5.454754 9.957895 2.661777 0.000000 C16H18OS 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 0 240.23559999999986 AuxInfo=1/0/N:11,13,12,15,9,8,17,6,18,10,7,14,4,16,5,3,2,1/CRV:3.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:36SOCC3CCC3CCC3CC3CC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s6;s5;s7s8;s3;s4s9;s7;s10;s13;s1s14s15;s14;s1s17;s5;s6;s6;s8;s8;s9;s9;s11;s11;s11;s12;s13;s13;s15;s15;s2;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0222839 0.2101107 0.1830077 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= 11026 NPrTT= 55046 LenC2= 10010 LenP2D= 32842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.29D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1092.32586715628 -1092.38375656527 -0.057889408995 -1092.69790020485 -0.314143639572 -1092.71029851745 -0.012398312601 -1092.73722663038 -0.026928112929 -1092.73991273577 -0.002686105398 -1092.74025751643 -0.000344780661 -1092.74029805343 -0.000040536993 -1092.74030802738 -0.000009973950 -1092.74036227990 -0.000054252519 -1092.74036272361 -0.000000443715 -1092.74036276693 -0.000000043320 -1092.74036314802 -0.000000381092 -1092.74036319558 -0.000000047554 -1092.74036319841 -0.000000002831 -1092.74036319876 -0.000000000353 -1092.74036319886 -0.000000000099 -1092.74036319886 0.000000000002 -1092.74036320 18 1.088092423707e+03 -5.396909355131e+03 1.798133678422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238418. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 7.53D+02 2.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.97D+02 2.89D+00. 108 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.14D+00 1.00D-01. 108 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.07D-03 4.63D-03. 65 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.76D-07 4.73D-05. 8 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.96D-11 3.94D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 4.01D-15 9.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 507 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.251 27.104 193.568 -0.201 -0.924 111.102 530.787 97.693 418.383 2.642 -2.398 189.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2899.500S 2017-10-20T03:16:12.000+02:00 -88.11412 -18.75623 -9.94517 -9.93079 -9.92573 -9.91192 -9.91083 -9.90960 -9.90896 -9.90805 -9.90624 -9.90318 -9.90204 -9.90039 -9.89672 -9.89453 -9.89204 -9.87762 -7.71565 -5.73745 -5.73272 -5.72746 -0.92423 -0.81052 -0.78585 -0.74512 -0.72125 -0.68940 -0.67224 -0.65423 -0.64027 -0.61601 -0.59845 -0.56954 -0.54726 -0.52632 -0.50494 -0.49213 -0.46288 -0.44987 -0.44531 -0.43416 -0.42735 -0.41167 -0.40187 -0.38832 -0.37577 -0.36520 -0.36071 -0.35530 -0.34535 -0.33954 -0.33655 -0.33265 -0.32928 -0.32105 -0.31773 -0.31296 -0.30744 -0.30410 -0.29155 -0.28985 -0.26572 -0.25726 -0.25143 -0.22812 -0.21266 -0.20715 -0.16626 -0.06709 -0.03549 0.00239 0.02309 0.03671 0.05223 0.06407 0.08435 0.09329 0.10233 0.10454 0.11131 0.11858 0.12264 0.13013 0.13547 0.14029 0.14366 0.15168 0.15513 0.16030 0.16446 0.17164 0.17542 0.17882 0.18275 0.18665 0.19233 0.19762 0.20117 0.21248 0.21422 0.21908 0.23316 0.24571 0.25071 0.26087 0.26456 0.26833 0.27641 0.28462 0.28741 0.29780 0.30290 0.30504 0.30939 0.31259 0.31832 0.33358 0.34204 0.34710 0.35361 0.36903 0.37216 0.37819 0.38345 0.39027 0.39319 0.39735 0.40744 0.41171 0.41924 0.42748 0.43372 0.44301 0.44934 0.45727 0.46091 0.46843 0.47829 0.49841 0.51519 0.52261 0.52984 0.53771 0.54736 0.55570 0.57497 0.58748 0.59281 0.59519 0.61015 0.61198 0.61762 0.63876 0.65016 0.66515 0.67912 0.69422 0.73888 0.75643 0.76534 0.78734 0.80633 0.83483 0.84312 0.86993 0.87199 0.92022 0.92563 0.92967 0.94401 0.94977 0.96781 0.97753 0.99028 1.00781 1.02122 1.03436 1.06433 1.08451 1.09592 1.11962 1.12252 1.13914 1.15086 1.16060 1.17592 1.17854 1.18908 1.19432 1.22364 1.23814 1.26081 1.30343 1.32271 1.32943 1.35676 1.36927 1.40075 1.43418 1.51527 1.75521 5.09638 5.12333 5.24168 7.44919 22.33914 22.48830 22.53027 22.57676 22.59382 22.60946 22.63525 22.65229 22.66806 22.68809 22.69164 22.70302 22.73526 22.74840 22.77611 22.83312 41.53466 191.71173 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 S O 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 0.262954 -0.437221 0.183530 0.329206 -0.167081 -0.519436 0.126338 -0.560221 -0.498925 0.159447 -0.761729 -0.457211 -0.549272 0.450273 -0.496529 -0.464913 -0.252829 -0.560741 0.207390 0.201580 0.216235 0.229492 0.227677 0.224210 0.235481 0.238738 0.228395 0.209490 0.235057 0.237574 0.220730 0.230092 0.227185 0.332953 0.249212 0.262871 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O C C C C C C C C C C C C C C C C 0.262954 -0.104268 0.183530 0.329206 0.040309 -0.101622 0.126338 -0.103052 -0.039235 0.159447 -0.085106 -0.222154 -0.090968 0.450273 -0.039252 -0.464913 -0.003617 -0.297870 0.00000 -2.40823397e-01 -3.50507265e-01 -3.31854286e-01 2.86251500e+02 2.71035403e+01 1.93568353e+02 -2.01362968e-01 -9.24224335e-01 1.11101510e+02 -13.1086 -6.3405 0.0005 0.0017 0.0018 5.6641 43.2378 68.8301 102.6271 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1684 68.8182 102.6213 122.2723 157.6239 180.9396 197.0445 216.8344 238.8207 247.0711 259.2182 270.1990 285.6218 306.4018 343.4475 365.8935 379.7683 410.5122 436.8408 461.5730 472.5582 528.6356 543.9858 568.0594 576.7563 639.1458 643.8842 658.0002 675.0176 693.3355 715.6233 729.2398 757.2549 803.8011 815.1975 858.3910 866.9109 880.1546 884.3951 920.1515 935.1747 973.7557 985.2771 990.7416 1009.0381 1017.3710 1023.4215 1027.6741 1045.6675 1083.8692 1091.5780 1125.3316 1133.5691 1157.4192 1170.0817 1183.1270 1193.1218 1210.0505 1219.7520 1222.7321 1231.5240 1257.1154 1259.5187 1275.8052 1311.7775 1316.1959 1328.1171 1334.7075 1342.5932 1370.1344 1378.6874 1388.4628 1392.7765 1447.2435 1452.8291 1455.1321 1461.0804 1465.0657 1468.7746 1480.5063 1481.8561 1543.8540 1595.1720 1621.0587 2932.5175 2948.1851 2950.5490 2960.1945 2961.7847 2973.2961 2984.3177 3005.1536 3023.7267 3040.6288 3043.8434 3045.7825 3075.7137 3090.8428 3150.7602 3173.3885 3238.4503 3560.2945 5.8261 3.5371 3.4789 5.2399 2.1798 2.3428 1.7638 2.7239 2.3459 3.2274 2.4182 2.7583 2.9525 1.2173 2.4866 3.1516 4.5598 3.9569 3.6184 3.9401 4.0995 4.1560 4.6967 5.0811 3.5556 2.3909 3.7175 2.2686 3.6527 2.9553 3.1611 2.0021 3.6914 1.5020 3.1408 2.2820 2.4512 2.0570 1.4850 2.3420 1.8444 2.2677 1.8803 1.9814 2.5023 1.8846 2.7320 1.8672 3.6302 1.2030 1.6446 1.5293 1.9872 2.1683 1.6185 1.6170 2.0247 1.3663 1.5100 1.4050 1.3444 1.8441 1.8472 1.4677 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