Gaussian 09 GINC-KIMIK2075 CBGUSER 000284555 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 383.1463095999998 0 1 AuxInfo=1/0/N:27,25,24,19,26,22,21,17,16,15,14,18,20,23,1,2,3,13,12,11,10,7,9,8,6,5,4/E:(15,16,17)/CRV:5.3,6.3,7.3,13.3,19.1,20.1,21.1,23.1/rA:45FFFOOOOOO1O1O1O1NCCCCCCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s5;s6s14;s13s14;s4s15;s4s7s16;s8s17;s9s13;s5s10;s6s11;s1s2s3s20;s21;s22;s8s12;s26;s14;s15;s16;s17;s18;s19;s19;s13;s7;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10006.inp" -scrdir="/scratch/" chk=000284555.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 000284555 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 19 19 19 16 16 16 16 16 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 22 24 24 24 25 25 25 26 27 27 27 23 23 23 17 18 14 21 15 22 18 36 19 26 20 21 22 26 16 20 35 15 16 28 17 29 18 30 19 31 32 33 34 23 24 25 37 38 39 40 41 42 27 43 44 45 1.3392 1.3334 1.3404 1.4494 1.4474 1.4553 1.3896 1.4456 1.402 1.3945 0.9891 1.4519 1.3892 1.2079 1.2054 1.2039 1.2049 1.4747 1.3861 1.0205 1.5455 1.5511 1.1157 1.5454 1.118 1.5615 1.1298 1.5297 1.1154 1.1113 1.106 1.1111 1.5615 1.4852 1.4802 1.1026 1.1033 1.1027 1.1106 1.1012 1.1009 1.4866 1.1019 1.102 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 17 14 15 18 19 16 16 20 5 5 5 15 15 16 6 6 6 14 14 17 13 13 13 14 14 18 4 4 4 15 15 19 4 4 4 7 7 16 8 8 8 17 17 33 9 9 13 5 5 10 6 6 11 1 1 1 2 2 3 21 21 21 37 37 38 22 22 22 40 40 41 8 8 12 26 26 26 43 43 44 4 5 6 7 8 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 18 21 22 36 26 20 35 35 15 16 28 16 28 28 14 17 29 17 29 29 14 18 30 18 30 30 15 19 31 19 31 31 7 16 32 16 32 32 17 33 34 33 34 34 13 23 23 10 24 24 11 25 25 2 3 20 3 20 20 37 38 39 38 39 39 40 41 42 41 42 42 12 27 27 43 44 45 44 45 45 113.9645 118.9662 117.1197 111.8093 117.8933 120.158 116.4366 123.3717 109.4701 102.3746 109.2807 111.4981 111.0065 112.8296 108.1639 105.0089 109.4068 112.2401 109.7338 112.0895 109.9099 111.2667 109.7305 107.9815 109.1007 108.8031 107.1183 104.5152 109.466 112.8175 111.2154 111.3613 104.3761 108.3102 111.9279 113.6907 106.3293 112.0068 106.4805 103.9548 110.5358 112.3404 112.054 111.0685 124.5972 120.7954 114.6071 121.8832 107.9911 130.1226 120.2214 108.2373 131.5412 105.2073 104.7687 114.535 105.1213 112.0483 114.2437 112.8497 110.7582 110.797 107.6859 107.395 107.1074 109.293 111.4735 112.898 107.5415 106.7411 108.6506 121.7 108.2158 130.0712 112.6521 110.8016 110.5406 107.95 107.6173 107.0541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 21 21 21 14 14 22 22 22 15 15 36 36 36 26 26 26 19 19 20 20 20 35 35 35 16 16 35 35 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 14 14 14 29 29 29 13 13 13 14 14 14 30 30 30 4 4 4 15 15 15 31 31 31 9 9 9 13 13 13 5 5 5 10 10 10 6 6 6 11 11 11 8 8 8 12 12 12 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 17 17 17 18 18 18 14 14 14 21 21 15 15 15 22 22 18 18 18 19 19 19 26 26 16 16 16 16 16 16 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 15 19 31 7 16 32 15 16 28 10 24 14 17 29 11 25 4 16 32 17 33 34 12 27 14 18 30 14 18 30 9 23 9 23 6 17 29 6 17 29 6 17 29 13 18 30 13 18 30 13 18 30 4 19 31 4 19 31 4 19 31 4 7 32 4 7 32 4 7 32 8 33 34 8 33 34 8 33 34 1 2 3 1 2 3 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 -63.7495 176.3239 56.9454 -170.9118 67.6401 -56.3256 92.9669 -148.6406 -28.8011 1.4535 -179.128 -87.9929 151.9824 31.5019 -11.2806 168.6234 -38.6689 79.1465 -157.146 115.8678 -125.3185 -6.0675 5.1328 -176.0544 -107.3055 133.1371 12.6707 74.7363 -44.8212 -165.2876 2.0577 -178.1572 179.8685 -0.3465 -54.3209 61.0588 -173.6093 -166.8742 -51.4946 73.8374 66.4037 -178.2166 -52.8847 173.7248 -64.7328 53.3668 -69.3277 52.2147 170.3143 56.3929 177.9353 -63.9651 171.1048 -74.4327 51.5272 53.8259 168.2885 -65.7517 -70.205 44.2575 170.2174 62.3205 -53.1973 -173.7611 -58.3777 -173.8955 65.5407 -176.6679 67.8143 -52.7495 -98.2168 148.6123 22.7509 145.7565 32.5856 -93.2757 19.8751 -93.2958 140.8429 119.3792 -0.3545 -119.7646 -60.4148 179.8515 60.4413 -6.6363 -127.4515 113.8325 172.718 51.9027 -66.8132 -85.1062 156.1527 33.5236 94.783 -23.9581 -146.5873 -5.3857 -126.435 115.0513 173.2944 52.2451 -66.2686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 270 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 16232 LenP2D= 49601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.46D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00033 0.00108 0.00163 0.00430 0.00473 0.00534 0.00651 0.00837 0.01028 0.01257 0.01363 0.01410 0.01483 0.01757 0.01941 0.02034 0.02917 0.03005 0.03191 0.03602 0.03839 0.04146 0.04420 0.04535 0.04640 0.04721 0.04985 0.05092 0.05324 0.05443 0.05714 0.05777 0.05974 0.06857 0.07103 0.07252 0.07434 0.07443 0.07534 0.07606 0.07877 0.07947 0.08286 0.09478 0.10102 0.10577 0.11011 0.11320 0.11699 0.13468 0.13743 0.14587 0.15700 0.15975 0.16000 0.16002 0.16009 0.16072 0.16132 0.16503 0.16521 0.16624 0.16955 0.18546 0.19167 0.19619 0.20305 0.21245 0.22163 0.23685 0.24076 0.24771 0.24881 0.24973 0.25000 0.25031 0.25063 0.25167 0.25306 0.25646 0.25847 0.25986 0.27179 0.27310 0.27490 0.27812 0.29306 0.30804 0.31765 0.31906 0.32030 0.32469 0.32488 0.32540 0.32871 0.33135 0.33299 0.33376 0.33390 0.33426 0.33465 0.33473 0.33587 0.33621 0.33849 0.34189 0.34650 0.34937 0.35174 0.36331 0.37496 0.37807 0.38276 0.39876 0.42513 0.44283 0.45562 0.46240 0.47548 0.47883 0.48517 0.49747 0.53395 0.57981 0.94488 1.00365 1.01911 1.02758 RFO step: Lambda=-1.91273604D-08. 1 2 0.00111133 0.00000051 0.00000025 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.69742 2.63988 2.65962 2.80415 2.81677 2.81253 2.67133 2.79397 2.68835 2.68141 1.87545 2.79474 2.66975 2.37281 2.35646 2.35581 2.35747 2.78120 2.60134 1.94006 2.92398 2.93497 2.08618 2.91717 2.09422 2.93078 2.08520 2.88356 2.09589 2.08492 2.08209 2.08887 2.94115 2.85260 2.84352 2.08202 2.07775 2.08860 2.08983 2.07872 2.08097 2.85475 2.08192 2.07805 2.08838 1.94130 2.04772 2.01333 1.92615 2.03934 2.11645 2.06148 2.10339 1.91224 1.82502 1.90647 1.94348 1.92641 1.94728 1.91481 1.88365 1.90015 1.94808 1.88510 1.93168 1.94238 1.90366 1.88165 1.90852 1.89999 1.92766 1.88194 1.87088 1.91091 1.96343 1.91520 1.92012 1.89977 1.86084 1.92188 1.99445 1.85635 1.93061 1.89530 1.86212 1.90889 1.91954 1.94091 1.93495 2.20292 2.09948 1.98055 2.14717 1.91883 2.21715 2.12852 1.92693 2.22753 1.87134 1.86154 1.95987 1.88288 1.94852 1.93536 1.93519 1.91368 1.91054 1.92556 1.87775 1.90046 1.88308 1.91935 1.94343 1.89726 1.88715 1.93204 2.15141 1.91591 2.21586 1.93423 1.91628 1.90422 1.92926 1.87942 1.89961 -1.14213 3.02314 0.94078 -2.92688 1.19689 -0.89824 1.65701 -2.54146 -0.45517 0.01245 -3.12129 -1.48830 2.66881 0.57123 -0.10796 3.01325 -1.15386 0.92382 3.05906 1.94429 -2.27056 -0.17666 0.11819 -3.01924 -1.74752 2.42853 0.33493 1.32870 -0.77844 -2.87204 -0.00325 -3.12130 -3.07791 0.08723 -0.96636 1.12070 -3.03522 -2.97668 -0.88962 1.23765 1.13370 -3.06242 -0.93515 3.04775 -1.13116 0.97626 -1.17188 0.93240 3.03982 0.98914 3.09341 -1.08235 3.06715 -1.15678 0.98697 0.96177 3.02103 -1.11841 -1.13840 0.92085 3.06460 1.07202 -1.02751 -3.12168 -1.05572 3.12793 1.03377 3.13698 1.03745 -1.05672 -1.22451 3.02697 0.87670 2.99290 0.96120 -1.18907 0.85192 -1.17979 2.95313 3.00396 0.90160 -1.19856 -0.15964 -2.26200 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0.00009 0.00005 0.00001 0.00002 0.00016 0.00012 0.00012 -0.00020 -0.00021 0.00004 -0.00002 0.00001 -0.00012 -0.00007 0.00011 0.00013 0.00011 -0.00016 -0.00014 -0.00015 0.00018 0.00015 0.00072 0.00075 0.00074 0.00034 0.00038 0.00036 -0.00005 -0.00007 0.00033 0.00032 -0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00010 0.00006 0.00008 0.00011 0.00007 0.00009 0.00011 0.00007 0.00009 0.00000 0.00003 0.00004 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00015 -0.00019 -0.00015 -0.00010 -0.00014 -0.00011 -0.00013 -0.00017 -0.00013 0.00056 0.00058 0.00056 0.00053 0.00054 0.00053 0.00048 0.00049 0.00048 -0.00077 -0.00081 -0.00082 -0.00075 -0.00079 -0.00080 -0.00040 -0.00036 -0.00041 -0.00041 -0.00037 -0.00041 0.00012 0.00012 0.00012 0.00017 0.00017 0.00017 0.00086 0.00083 0.00092 0.00082 0.00080 0.00088 -0.00005 -0.00002 0.00005 0.00011 0.00001 -0.00005 -0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00012 -0.00010 0.00002 0.00001 0.00001 0.00004 0.00007 -0.00006 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00010 0.00002 -0.00003 0.00004 0.00000 -0.00006 -0.00018 0.00020 0.00008 0.00000 0.00000 -0.00009 0.00004 -0.00003 0.00005 -0.00009 0.00000 0.00005 -0.00003 0.00002 -0.00005 -0.00008 0.00008 0.00003 -0.00001 0.00003 0.00005 -0.00001 -0.00011 0.00000 0.00003 0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00011 -0.00005 0.00002 -0.00005 -0.00002 -0.00001 -0.00006 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00007 -0.00005 0.00000 0.00006 -0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00004 0.00000 -0.00005 0.00005 0.00002 -0.00007 0.00006 0.00004 0.00006 0.00009 0.00007 0.00005 -0.00015 -0.00022 -0.00024 -0.00010 -0.00023 0.00018 0.00014 0.00017 -0.00012 -0.00006 0.00061 0.00060 0.00061 -0.00108 -0.00111 -0.00113 0.00046 0.00048 0.00141 0.00146 0.00142 0.00083 0.00088 0.00084 0.00007 0.00030 0.00068 0.00090 0.00011 0.00007 0.00011 0.00012 0.00007 0.00011 0.00019 0.00015 0.00018 0.00015 0.00004 0.00009 0.00020 0.00009 0.00014 0.00016 0.00005 0.00010 -0.00003 -0.00001 0.00005 -0.00007 -0.00005 0.00001 -0.00008 -0.00006 0.00001 -0.00032 -0.00034 -0.00032 -0.00023 -0.00025 -0.00023 -0.00026 -0.00028 -0.00025 0.00090 0.00092 0.00098 0.00084 0.00086 0.00092 0.00078 0.00080 0.00086 -0.00132 -0.00137 -0.00134 -0.00153 -0.00158 -0.00155 -0.00063 -0.00055 -0.00059 -0.00077 -0.00069 -0.00073 0.00024 0.00023 0.00024 0.00030 0.00029 0.00031 0.00085 0.00075 0.00086 0.00086 0.00077 0.00088 2.69737 2.63986 2.65967 2.80426 2.81678 2.81247 2.67130 2.79400 2.68833 2.68142 1.87545 2.79461 2.66966 2.37284 2.35647 2.35582 2.35751 2.78127 2.60128 1.94008 2.92399 2.93499 2.08618 2.91719 2.09421 2.93073 2.08520 2.88358 2.09588 2.08492 2.08209 2.08888 2.94115 2.85261 2.84353 2.08203 2.07776 2.08859 2.08983 2.07871 2.08097 2.85476 2.08191 2.07805 2.08840 1.94120 2.04774 2.01330 1.92619 2.03934 2.11639 2.06131 2.10359 1.91232 1.82502 1.90647 1.94339 1.92645 1.94725 1.91486 1.88356 1.90015 1.94813 1.88507 1.93170 1.94233 1.90358 1.88173 1.90855 1.89998 1.92769 1.88199 1.87087 1.91080 1.96343 1.91523 1.92016 1.89979 1.86080 1.92189 1.99448 1.85630 1.93064 1.89541 1.86207 1.90891 1.91948 1.94089 1.93495 2.20286 2.09952 1.98056 2.14718 1.91884 2.21714 2.12852 1.92695 2.22751 1.87136 1.86156 1.95987 1.88287 1.94856 1.93529 1.93514 1.91368 1.91059 1.92553 1.87778 1.90046 1.88308 1.91933 1.94344 1.89728 1.88715 1.93204 2.15141 1.91597 2.21579 1.93427 1.91628 1.90417 1.92931 1.87944 1.89954 -1.14207 3.02318 0.94084 -2.92679 1.19696 -0.89818 1.65686 -2.54167 -0.45541 0.01236 -3.12152 -1.48812 2.66895 0.57140 -0.10808 3.01319 -1.15325 0.92442 3.05967 1.94321 -2.27167 -0.17779 0.11865 -3.01876 -1.74611 2.42998 0.33635 1.32953 -0.77756 -2.87119 -0.00318 -3.12100 -3.07723 0.08813 -0.96624 1.12077 -3.03511 -2.97656 -0.88955 1.23776 1.13390 -3.06228 -0.93497 3.04790 -1.13112 0.97635 -1.17168 0.93248 3.03995 0.98930 3.09346 -1.08225 3.06711 -1.15680 0.98702 0.96170 3.02098 -1.11839 -1.13848 0.92080 3.06461 1.07170 -1.02786 -3.12200 -1.05595 3.12768 1.03354 3.13673 1.03717 -1.05697 -1.22362 3.02789 0.87768 2.99374 0.96206 -1.18814 0.85269 -1.17899 2.95400 3.00264 0.90022 -1.19990 -0.16116 -2.26358 1.91948 -0.74244 -2.87285 1.32655 2.40726 0.27685 -1.80693 -1.46839 2.74803 0.59989 1.65143 -0.41534 -2.56348 -0.70631 -2.84267 1.36020 2.43966 0.30330 -1.77702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.004088 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.529785e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 22 24 24 24 25 25 25 26 27 27 27 23 23 23 17 18 14 21 15 22 18 36 19 26 20 21 22 26 16 20 35 15 16 28 17 29 18 30 19 31 32 33 34 23 24 25 37 38 39 40 41 42 27 43 44 45 1.4274 1.397 1.4074 1.4839 1.4906 1.4883 1.4136 1.4785 1.4226 1.4189 0.9924 1.4789 1.4128 1.2556 1.247 1.2466 1.2475 1.4717 1.3766 1.0266 1.5473 1.5531 1.104 1.5437 1.1082 1.5509 1.1034 1.5259 1.1091 1.1033 1.1018 1.1054 1.5564 1.5095 1.5047 1.1018 1.0995 1.1052 1.1059 1.1 1.1012 1.5107 1.1017 1.0997 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 17 14 15 18 19 16 16 20 5 5 5 15 15 16 6 6 6 14 14 17 13 13 13 14 14 18 4 4 4 15 15 19 4 4 4 7 7 16 8 8 8 17 17 33 9 9 13 5 5 10 6 6 11 1 1 1 2 2 3 21 21 21 37 37 38 22 22 22 40 40 41 8 8 12 26 26 26 43 43 44 4 5 6 7 8 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 18 21 22 36 26 20 35 35 15 16 28 16 28 28 14 17 29 17 29 29 14 18 30 18 30 30 15 19 31 19 31 31 7 16 32 16 32 32 17 33 34 33 34 34 13 23 23 10 24 24 11 25 25 2 3 20 3 20 20 37 38 39 38 39 39 40 41 42 41 42 42 12 27 27 43 44 45 44 45 45 111.2282 117.3257 115.3556 110.3601 116.8456 121.2634 118.1143 120.5152 109.5635 104.5659 109.2325 111.3533 110.3754 111.5706 109.7105 107.9253 108.8705 111.6168 108.0085 110.677 111.2902 109.0718 107.8106 109.3504 108.8616 110.447 107.8271 107.1937 109.4872 112.496 109.7331 110.0149 108.8487 106.6184 110.1157 114.2736 106.3611 110.6158 108.5928 106.6916 109.3714 109.9814 111.2062 110.8647 126.2178 120.2916 113.477 123.0241 109.941 127.0332 121.9553 110.4048 127.6279 107.22 106.6582 112.2921 107.8811 111.6418 110.8878 110.8781 109.6461 109.4656 110.3266 107.5872 108.8881 107.8928 109.9707 111.3504 108.7052 108.1257 110.6979 123.2668 109.7735 126.9593 110.8232 109.7949 109.1035 110.5383 107.6831 108.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 17 21 21 21 14 14 22 22 22 15 15 36 36 36 26 26 26 19 19 20 20 20 35 35 35 16 16 35 35 5 5 5 16 16 16 28 28 28 5 5 5 15 15 15 28 28 28 6 6 6 14 14 14 29 29 29 13 13 13 14 14 14 30 30 30 4 4 4 15 15 15 31 31 31 9 9 9 13 13 13 5 5 5 10 10 10 6 6 6 11 11 11 8 8 8 12 12 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 17 17 17 18 18 18 14 14 14 21 21 15 15 15 22 22 18 18 18 19 19 19 26 26 16 16 16 16 16 16 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 15 19 31 7 16 32 15 16 28 10 24 14 17 29 11 25 4 16 32 17 33 34 12 27 14 18 30 14 18 30 9 23 9 23 6 17 29 6 17 29 6 17 29 13 18 30 13 18 30 13 18 30 4 19 31 4 19 31 4 19 31 4 7 32 4 7 32 4 7 32 8 33 34 8 33 34 8 33 34 1 2 3 1 2 3 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 -65.4392 173.2133 53.9026 -167.698 68.5767 -51.4651 94.9395 -145.6148 -26.0793 0.7135 -178.8366 -85.2731 152.9118 32.7291 -6.1855 172.6466 -66.1113 52.9311 175.271 111.3997 -130.0935 -10.1219 6.7717 -172.9894 -100.1257 139.1444 19.1901 76.1288 -44.6012 -164.5555 -0.1863 -178.837 -176.3514 4.9979 -55.3683 64.2113 -173.905 -170.5511 -50.9715 70.9122 64.9565 -175.4639 -53.5803 174.6231 -64.8108 55.9357 -67.1438 53.4223 174.1687 56.6733 177.2395 -62.0141 175.7345 -66.2789 56.549 55.1056 173.0922 -64.08 -65.2256 52.7611 175.5889 61.4224 -58.8722 -178.8589 -60.4882 179.2173 59.2306 179.7359 59.4413 -60.5453 -70.1595 173.4325 50.2313 171.4808 55.0727 -68.1285 48.8114 -67.5967 169.2021 172.1142 51.6577 -68.6724 -9.1465 -129.603 110.0669 -42.5028 -164.5709 76.0395 137.9697 15.9016 -103.4879 -84.1459 157.4373 34.3571 94.6029 -23.8139 -146.8941 -40.5173 -162.9162 77.8841 139.7327 17.3338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.1463095999998 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2.145897 8.309043 6.097948 1.100010 8.143015 9.373970 4.893630 4.604121 7.354617 5.911424 7.540625 4.970566 6.024100 6.976382 8.980348 7.089791 6.225392 6.005293 1.792559 0.000000 8.269845 8.813261 9.920856 6.140118 4.842042 2.517881 8.098034 5.797388 8.172903 3.979320 3.291628 7.423878 6.891590 4.820986 3.984632 6.303086 4.719985 6.694229 4.761845 7.767997 4.403678 2.164114 8.607594 5.141435 1.101200 7.069454 8.133764 4.814399 4.376295 6.969422 4.691048 6.585745 3.878454 5.320306 6.816381 8.423977 6.125268 5.420343 4.769595 1.786997 1.810782 0.000000 8.865919 10.821325 10.280177 4.991126 7.394459 6.675533 6.420491 2.532192 10.041448 9.128127 8.459862 3.264305 7.796929 7.349996 6.317157 7.342503 4.846998 6.074487 3.994995 9.151229 8.381902 7.869535 9.710969 8.640621 8.531086 2.163134 1.101703 8.354855 6.683387 8.206666 4.722602 5.965296 4.395028 4.414642 7.221498 6.814400 8.688840 9.653126 7.959946 9.154242 9.275033 7.902726 0.000000 8.395076 10.523230 9.747970 5.188829 8.199407 7.538214 6.353841 3.322984 10.039586 10.049510 9.014405 2.651141 7.769432 7.898543 6.900022 7.608100 5.465397 6.321567 4.590598 9.040642 9.345493 8.651854 9.355568 9.775349 9.524079 2.148610 1.099656 8.878281 7.035767 8.491680 5.631235 6.470671 5.235904 4.601695 7.068943 6.527991 9.747035 10.830860 9.234404 10.208570 10.198734 9.035222 1.809159 0.000000 8.018663 9.981253 9.135551 4.166832 6.906835 6.773237 5.058122 2.792684 9.037927 8.928731 8.499659 3.064208 6.882715 6.822311 6.063728 6.461402 4.534869 5.036285 4.113922 8.181393 8.082714 8.043902 8.752139 8.369773 8.929313 2.143872 1.105126 7.879192 6.423592 7.229034 4.463861 4.992466 4.873041 4.428083 6.371796 5.446129 8.222261 9.445748 7.857588 9.452667 9.745155 8.471053 1.781769 1.793153 0.000000 0.1711525 0.1418022 0.1033263 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= 282 284 285 286 286 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 19701 NPrTT= 102096 LenC2= 16280 LenP2D= 49564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.40D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 283 286 286 287 288 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1573.17003673747 -1572.85434749220 0.315689245273 -1573.55243939742 -0.698091905215 -1573.60240271504 -0.049963317626 -1573.78361150421 -0.181208789163 -1573.79020492710 -0.006593422899 -1573.79055319270 -0.000348265597 -1573.79090602587 -0.000352833169 -1573.79091832258 -0.000012296710 -1573.79071954820 0.000198774378 -1573.79072042649 -0.000000878288 -1573.79071797939 0.000002447105 -1573.79072278030 -0.000004800913 -1573.79072284186 -0.000000061561 -1573.79072284415 -0.000000002289 -1573.79072284454 -0.000000000387 -1573.79072284464 -0.000000000106 -1573.79072284469 -0.000000000051 -1573.79072284 18 1.568855258322e+03 -9.335015038419e+03 3.374983068250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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. -2.31647318e+00 1.79328456e+00 -6.40858866e-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 40 41 42 43 44 45 9 9 9 8 8 8 8 8 8 8 8 8 7 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 -0.028055572 0.022669499 0.064663184 0.065291832 0.006350607 -0.010474839 -0.035670028 -0.058233923 -0.030029393 -0.004878984 -0.011525983 0.000223091 -0.008693841 -0.008221687 -0.013475359 -0.013116481 0.009488575 -0.010292098 0.010842096 -0.016978435 -0.022157550 -0.005879602 0.015195083 -0.003044670 0.047944834 0.038126902 -0.035808377 0.023406399 0.031113778 0.054447707 0.043281820 -0.029383153 0.045390668 0.015857771 -0.066948939 0.010144749 0.000228430 0.000166442 -0.006527774 0.011056887 -0.006709049 0.003849518 -0.001497408 -0.004634066 0.000112799 0.007144509 0.006706849 -0.003899550 0.004467844 -0.001488011 0.011518790 0.005471896 0.003032665 -0.001188687 0.001390375 0.010368237 0.009991371 -0.046854058 -0.032061671 0.031058486 -0.017008213 -0.022159975 -0.043382139 -0.034277004 0.022620877 -0.033131040 -0.003899991 0.026804618 -0.022314056 -0.004835016 0.014345045 -0.017227943 -0.003361453 0.021976595 0.010277159 -0.015619793 0.049201435 -0.007402868 -0.018217748 0.002891529 -0.011666570 -0.004618505 -0.005160692 -0.002508443 -0.000990433 0.001609422 -0.006449018 -0.008755939 -0.007176958 0.012676423 0.000816102 -0.000197454 0.007334169 0.003395350 0.001084874 0.005768008 0.005718036 -0.001115573 -0.000161804 0.001324606 0.004940977 -0.001559267 0.001028359 -0.004142839 0.003432039 0.000729373 0.001354937 0.001768734 0.001301673 -0.001569092 0.003880431 0.000380841 0.001460953 0.002296854 -0.000289588 0.001509846 0.002468446 -0.000204331 -0.003919691 0.000736216 0.001470810 -0.001212337 0.000892708 0.000143720 -0.003443705 -0.001567515 0.003259055 -0.001381512 0.001947621 0.000055203 -0.002886585 0.000233635 0.000716173 -0.002468414 -0.000843844 0.066948939 0.019864622 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1573.83718748292 -1573.83720600657 -0.000018523646 -1573.83720589725 0.000000109318 -1573.83720607190 -0.000000174645 -1573.83720610239 -0.000000030490 -1573.83720610485 -0.000000002457 -1573.83720610498 -0.000000000136 -1573.83720610503 -0.000000000045 -1573.83720611 8 1.567108844538e+03 -9.295569920736e+03 3.356349529246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303220 IEndB= 303220 NGot= 402653184 MDV= 402460547 LenX= 402460547 LenY= 402366470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13104 0.86124 1.03086 0.91197 1.19620 1.37266 1.33774 0.38877 0.47998 0.46301 1.13105 0.86121 1.03446 0.90992 1.26083 1.40164 1.24391 0.40772 0.48195 0.39583 1.13105 0.86122 1.03348 0.91224 1.36211 1.21522 1.32748 0.46981 0.38099 0.44870 1.13245 0.85926 0.94745 0.92675 1.16552 1.08502 1.14573 0.35152 0.32930 0.31659 1.13240 0.85929 0.94699 0.91319 1.24921 0.99062 1.17674 0.45635 0.16853 0.38650 1.13242 0.85924 0.94842 0.92371 1.21522 1.10020 1.09520 0.42918 0.31186 0.27022 1.13233 0.85941 0.95027 0.89328 1.29027 1.01166 1.14890 0.47822 0.22818 0.39377 1.13242 0.85928 0.95160 0.89698 1.12896 1.08450 1.19938 0.34636 0.25291 0.40696 1.13257 0.85910 0.98152 0.86038 1.15911 1.12690 1.07806 0.30001 0.34527 0.34891 1.13253 0.85915 0.97516 0.86625 1.02166 1.28103 1.07586 0.34618 0.42938 0.25359 1.13254 0.85914 0.97738 0.86006 1.03439 1.16823 1.17389 0.30628 0.34003 0.37369 1.13254 0.85915 0.97791 0.85430 1.12520 1.16762 1.08293 0.36807 0.34228 0.32898 1.15915 0.83115 0.82213 0.72520 0.97831 1.05110 1.08435 0.08234 0.30801 0.35875 1.17444 0.81388 0.74090 0.61672 0.93705 0.78481 0.82431 0.16554 0.02325 0.06160 1.17440 0.81395 0.73952 0.58511 0.88555 0.77581 0.90178 0.05370 0.05699 0.08068 1.17432 0.81398 0.73195 0.60560 0.93122 0.81101 0.86697 0.12570 -0.00362 0.10633 1.17442 0.81393 0.74219 0.57501 0.87939 0.79255 0.88565 0.01694 0.06123 0.09639 1.17453 0.81394 0.75444 0.55609 0.82390 0.83985 0.82170 0.04814 0.15326 0.12469 1.17435 0.81409 0.74159 0.65970 0.77584 0.97518 0.85645 0.07168 0.17751 0.11506 1.17446 0.81427 0.79700 0.21931 0.86395 0.83700 0.81542 0.08226 0.10023 0.12389 1.17472 0.81401 0.81762 0.22030 0.73683 0.80590 0.87101 0.12662 0.05251 0.04047 1.17473 0.81395 0.81721 0.22477 0.76432 0.88668 0.75930 0.10252 0.04281 0.09238 1.17492 0.81373 0.82200 0.34498 0.69766 0.81702 0.76100 0.08645 0.09423 0.08380 1.17416 0.81433 0.72682 0.72102 0.93564 0.91809 0.89660 0.21011 0.18899 0.17244 1.17415 0.81433 0.72673 0.72596 0.94146 0.86385 0.94831 0.20366 0.15728 0.21545 1.17472 0.81404 0.81626 0.21901 0.81197 0.78004 0.82102 0.08994 0.06631 0.10079 1.17417 0.81434 0.72789 0.71246 0.89591 0.95438 0.89705 0.17577 0.21774 0.18159 0.50646 0.15483 0.50591 0.22284 0.50461 0.19019 0.51042 0.24192 0.51382 0.22709 0.51116 0.23709 0.50269 0.24908 0.47765 0.15741 0.48078 0.15922 0.50331 0.24283 0.50416 0.24268 0.50122 0.24472 0.49776 0.22251 0.50415 0.24544 0.50474 0.25164 0.50428 0.24794 0.50496 0.24830 0.50135 0.24197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F F O O O O O O O O O N 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 -0.173476 -0.128514 -0.142295 -0.259587 -0.279824 -0.285664 -0.386295 -0.259337 -0.191837 -0.240786 -0.225631 -0.238996 -0.400490 -0.142512 -0.067497 -0.163456 -0.037705 -0.110528 -0.361441 0.172206 0.340012 0.321341 0.304200 -0.758186 -0.771184 0.305906 -0.751306 0.338715 0.271245 0.305193 0.247664 0.259094 0.251747 0.248229 0.364941 0.360004 0.253853 0.253162 0.254062 0.279732 0.250412 0.243626 0.247782 0.246742 0.256676 0.00000 -1.99916386e+00 1.93042930e+00 -9.00025930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0814 4.9067 -2.2876 7.4249 -168.9008 -151.7666 -158.2222 -5.5586 -1.0836 -1.0113 -9.2710 7.8633 1.4077 -5.5586 -1.0836 -1.0113 -96.4210 107.8495 23.6892 0.3739 17.1822 -20.1879 -5.9059 46.9648 -27.0252 -30.0744 -5990.9407 -5072.6121 -2247.2902 368.6650 11.9407 -10.3152 -153.2210 -241.8868 -207.7144 -1993.2820 -1342.9726 -1079.1016 57.0544 -75.5457 22.9594 0 -1573.8372061 9.469E-9 1.449E-5 -6.8927249,5.8461619,1.046563,-4.1326564,-0.8056282,-0.7519119 C01 [X(C14H18F3N1O9)] -1.9991639 1.9304293 -0.9000259 @ 0.000011997 0.000006898 -0.000001005 -0.000001331 -0.000002429 -0.000004441 0.000001666 0.000000294 -0.000005014 0.000007939 -0.000030298 -0.000014174 0.000007941 0.000003024 0.000011094 -0.000009739 0.000005809 0.000004391 0.000006599 -0.000001655 -0.000001775 0.000000648 -0.000047276 0.000033888 0.000006096 0.000006148 -0.000003196 0.000004772 0.000005284 0.000003016 0.000004872 -0.000005239 0.000005611 0.000012852 -0.000037313 0.000031325 0.000019743 -0.000030218 0.000001480 0.000001781 0.000015166 -0.000002884 0.000014446 -0.000014356 -0.000008868 -0.000011014 0.000006540 -0.000014026 -0.000001938 0.000039686 0.000033627 -0.000000689 0.000004035 0.000013488 -0.000016374 -0.000003610 -0.000023989 -0.000023554 -0.000000410 0.000001457 -0.000006400 -0.000018756 -0.000021496 0.000006120 0.000011360 -0.000017278 -0.000008628 -0.000001751 0.000009618 -0.000002536 -0.000002689 -0.000007033 0.000004097 0.000005810 0.000000659 -0.000005139 0.000100400 -0.000020704 -0.000010103 -0.000009870 0.000014886 0.000002686 -0.000000689 -0.000006634 0.000002435 0.000003867 -0.000000378 -0.000002000 -0.000003425 -0.000007394 -0.000000639 -0.000006137 -0.000003457 -0.000005761 -0.000004263 -0.000000390 -0.000001797 0.000002336 -0.000000980 0.000002313 0.000001533 0.000005546 -0.000010072 0.000005996 0.000001010 -0.000012112 -0.000006003 0.000002376 -0.000001035 -0.000003487 -0.000005023 -0.000000188 -0.000002959 -0.000006302 -0.000000593 -0.000000605 -0.000003739 0.000003028 0.000001318 -0.000007425 0.000007038 0.000003445 -0.000005709 0.000002771 0.000003559 -0.000000528 -0.000000924 0.000000603 0.000005268 0.000003196 0.000002010 0.000011156 -0.000002466 -0.000001683 0.000003945 383.1463095999998 AuxInfo=1/0/N:27,25,24,19,26,22,21,17,16,15,14,18,20,23,1,2,3,13,12,11,10,7,9,8,6,5,4/E:(15,16,17)/CRV:5.3,6.3,7.3,13.3,19.1,20.1,21.1,23.1/rA:45FFFOOOOOO1O1O1O1NCCCCCCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s5;s6s14;s13s14;s4s15;s4s7s16;s8s17;s9s13;s5s10;s6s11;s1s2s3s20;s21;s22;s8s12;s26;s14;s15;s16;s17;s18;s19;s19;s13;s7;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000284555 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H18F3NO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 383.1463095999998 0 1 AuxInfo=1/0/N:27,25,24,19,26,22,21,17,16,15,14,18,20,23,1,2,3,13,12,11,10,7,9,8,6,5,4/E:(15,16,17)/CRV:5.3,6.3,7.3,13.3,19.1,20.1,21.1,23.1/rA:45FFFOOOOOO1O1O1O1NCCCCCCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s5;s6s14;s13s14;s4s15;s4s7s16;s8s17;s9s13;s5s10;s6s11;s1s2s3s20;s21;s22;s8s12;s26;s14;s15;s16;s17;s18;s19;s19;s13;s7;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11683.inp" -scrdir="/scratch/" chk=000284555-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 000284555 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 19 19 19 16 16 16 16 16 16 16 16 16 14 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000473 0.000092 0.119347 0.025732 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.348656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2798.2743013942 306 720 306 104 104 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.1463095999998 AuxInfo=1/0/N:27,25,24,19,26,22,21,17,16,15,14,18,20,23,1,2,3,13,12,11,10,7,9,8,6,5,4/E:(15,16,17)/CRV:5.3,6.3,7.3,13.3,19.1,20.1,21.1,23.1/rA:45FFFOOOOOO1O1O1O1NCCCCCCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s5;s6s14;s13s14;s4s15;s4s7s16;s8s17;s9s13;s5s10;s6s11;s1s2s3s20;s21;s22;s8s12;s26;s14;s15;s16;s17;s18;s19;s19;s13;s7;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273688 0.000000 2.273783 2.267086 0.000000 4.591567 6.155307 5.749480 0.000000 6.236321 6.658588 6.949565 3.517528 0.000000 6.101020 6.853264 7.631786 3.735680 2.856402 0.000000 4.863054 6.121826 5.021524 2.366809 4.178330 5.624597 0.000000 6.811225 8.597795 8.382424 2.925764 5.261030 4.252096 4.956168 0.000000 3.635389 2.903717 3.018584 5.054073 4.640771 5.981497 4.395494 7.875737 0.000000 7.175486 7.047170 7.989958 5.475120 2.339792 3.054391 6.361588 6.851731 5.395583 0.000000 5.365788 5.641163 7.031361 5.019412 4.299867 2.335637 6.709353 5.952079 5.601378 3.659049 0.000000 6.006336 8.132100 7.663019 3.512121 6.744291 5.707706 5.195984 2.342177 8.032746 8.367715 6.735452 0.000000 2.654884 3.497841 3.355117 2.848925 3.734872 4.459881 2.930281 5.615196 2.348219 5.074132 4.530064 5.696240 0.000000 4.826001 5.326629 5.759711 2.886956 1.488325 2.474523 3.824579 4.996467 3.728442 2.790212 3.333976 6.051565 2.497624 0.000000 4.851147 5.805893 6.304003 2.446940 2.480223 1.478507 4.273399 3.827727 4.865683 3.518545 2.732795 4.920443 3.073973 1.547303 0.000000 4.113978 4.788072 4.652316 2.439136 2.406237 3.849881 2.495602 5.190765 2.892665 4.143386 4.553512 5.837554 1.471745 1.553120 2.560545 0.000000 5.347508 6.718985 6.758503 1.483893 3.018283 2.444160 3.677995 2.440213 5.674332 4.653335 4.140926 3.785484 3.584064 2.556765 1.543700 2.954330 0.000000 4.784769 5.949547 5.380375 1.490569 2.895164 4.232577 1.418939 4.213181 4.204250 5.076666 5.470909 4.916636 2.462312 2.532534 2.936622 1.550903 2.454686 0.000000 5.808341 7.439689 7.529600 2.422606 4.454147 3.006760 4.766578 1.478911 6.879836 5.785692 4.495408 2.782181 4.649330 3.919200 2.552251 4.339984 1.525914 3.768537 0.000000 2.478970 2.444911 2.442364 4.215347 4.590328 5.471100 3.866841 6.981661 1.255639 5.559284 5.087538 6.923769 1.376570 3.411800 4.216204 2.482703 4.924886 3.659765 5.973817 0.000000 7.231066 7.349005 7.943680 4.849726 1.413608 3.101453 5.569891 6.254282 5.374827 1.246986 4.342463 7.896924 4.854832 2.478909 3.327030 3.652762 4.111687 4.307438 5.386199 5.512148 0.000000 6.210466 6.649520 7.827893 4.862617 3.795076 1.422612 6.683590 5.424831 6.181794 3.135393 1.246641 6.612963 4.962565 3.205581 2.451786 4.630421 3.706783 5.331855 4.065517 5.722206 3.697042 0.000000 1.427411 1.396966 1.407411 5.039932 6.004405 6.402697 4.825054 7.603170 2.443450 6.843949 5.644429 7.085885 2.454453 4.692788 5.157906 3.851163 5.818841 4.806391 6.581786 1.556390 6.915885 6.487174 0.000000 8.569508 8.730169 9.145698 5.699377 2.394267 4.226803 6.199514 6.815231 6.523174 2.470037 5.747648 8.686688 6.069451 3.786097 4.547225 4.719040 4.976201 5.051951 6.214656 6.753737 1.509533 4.949671 8.222875 0.000000 7.698840 8.016227 9.288905 6.123268 4.616896 2.404310 7.958341 6.254249 7.475062 3.427060 2.471611 7.688323 6.405762 4.415218 3.764312 5.928138 4.819585 6.562879 5.046218 7.132698 4.112064 1.504728 7.939970 5.078523 0.000000 6.765166 8.776804 8.310906 3.374091 6.334963 5.442909 5.099042 1.412773 8.297432 8.044717 6.868703 1.247522 5.974905 5.908063 4.798851 5.802866 3.433479 4.709835 2.463770 7.294692 7.449065 6.525093 7.698491 8.056236 7.466845 0.000000 8.045911 10.072437 9.398365 4.403166 7.208576 6.620640 5.700312 2.392088 9.385083 9.058817 8.251907 2.470758 7.126447 7.009277 6.033400 6.811215 4.551067 5.513109 3.768630 8.446909 8.322104 7.802461 8.915522 8.705036 8.638891 1.510670 0.000000 4.799849 4.859411 5.679152 3.871445 2.125156 2.774039 4.682320 5.934679 3.410042 2.391071 2.874803 6.879603 2.757605 1.103961 2.191424 2.211705 3.513332 3.508760 4.728687 3.274168 2.562534 2.998797 4.504503 4.029162 4.178245 6.839594 8.015534 0.000000 4.025131 5.069008 5.729780 2.748051 3.423556 2.115184 4.573135 4.169035 4.682614 4.181710 2.338888 4.757258 2.815617 2.163917 1.108214 2.869707 2.195285 3.415592 2.763708 3.852566 4.216956 2.543194 4.505973 5.543960 4.014822 4.915149 6.292183 2.461509 0.000000 4.670257 4.937165 4.708378 3.412446 2.587985 4.632792 2.780486 6.161805 2.469270 4.199321 5.256110 6.857978 2.092148 2.176658 3.503993 1.103442 3.942636 2.195122 5.386218 2.553849 3.664103 5.337257 4.077823 4.584252 6.536786 6.779633 7.684991 2.549661 3.866752 0.000000 6.325136 7.569641 7.550747 2.128399 2.706245 2.661189 3.891862 2.603322 6.180904 4.482951 4.742606 4.426454 4.293184 2.835021 2.183861 3.327801 1.109094 2.653530 2.171864 5.600528 3.721138 4.069692 6.660693 4.285880 4.934937 3.782711 4.607194 3.852609 3.107571 4.124865 0.000000 5.860281 6.895727 6.380580 2.137807 2.530169 4.283392 2.027957 4.276434 4.888856 4.862602 5.866950 5.412784 3.425050 2.772632 3.256436 2.197159 2.645028 1.103291 4.021823 4.545194 3.887355 5.510322 5.810395 4.336530 6.561957 4.956081 5.560277 3.805719 4.007262 2.547595 2.361240 0.000000 6.500427 7.970909 8.313962 3.388032 4.659659 2.636797 5.727058 2.082585 7.470969 5.603839 4.185641 3.589677 5.358680 4.236942 2.762362 4.983965 2.165961 4.602695 1.101797 6.627462 5.334097 3.568644 7.256250 6.134279 4.304556 3.215196 4.409830 4.915227 3.019801 5.997477 2.557986 4.733235 0.000000 5.106445 6.895007 6.988324 2.606326 5.082218 3.543365 4.885711 2.119793 6.738506 6.336479 4.477958 2.283979 4.447362 4.253620 2.886761 4.498636 2.184158 4.052831 1.105384 5.700152 6.062415 4.339144 6.057243 7.042171 5.465094 2.501262 3.989574 4.946309 2.659495 5.595069 3.093949 4.562983 1.817520 0.000000 2.196253 3.668057 3.494668 2.510429 4.252179 4.403367 3.106955 5.051973 3.250395 5.605940 4.446191 4.847820 1.026635 2.938274 2.981111 2.155001 3.301401 2.672312 4.079704 2.093826 5.409081 4.913538 2.577667 6.641135 6.401781 5.269899 6.503353 3.299830 2.486108 3.002582 4.195506 3.723426 4.849604 3.685436 0.000000 4.058301 5.423484 4.157371 2.614603 4.732327 5.912476 0.992447 5.287990 4.042622 6.756522 6.685808 5.125857 2.549203 4.085876 4.471594 2.654679 4.026463 1.994551 4.978830 3.352245 6.108392 6.835382 4.069063 6.899728 8.204060 5.267477 5.992988 4.811693 4.530166 3.002385 4.471432 2.873210 5.975866 4.876302 2.603548 0.000000 8.611038 8.788458 8.958096 5.657803 2.548213 4.914724 5.750215 7.004580 6.343476 3.257681 6.463002 8.798050 6.005610 4.000139 4.943577 4.583247 5.191844 4.782665 6.536115 6.653495 2.162865 5.759794 8.177591 1.101759 6.059343 8.148873 8.690240 4.360303 5.943678 4.270971 4.460954 3.965121 6.622456 7.350072 6.651420 6.514701 0.000000 9.323455 9.273960 9.848179 6.736456 3.326673 4.908668 7.212447 7.818562 7.085941 2.645485 6.177078 9.706144 6.884141 4.599638 5.390092 5.598778 5.968952 6.078171 7.161614 7.436718 2.145606 5.393433 8.898190 1.099500 5.292881 9.089521 9.756209 4.626855 6.323687 5.377311 5.319445 5.402180 6.988327 7.972040 7.501363 7.880555 1.806757 0.000000 8.967141 9.356542 9.725293 5.650170 2.784423 4.083492 6.407653 6.289225 7.279613 3.077615 5.918026 8.334224 6.507838 4.158311 4.574429 5.146959 4.764159 5.218334 5.834795 7.357416 2.147604 4.952171 8.778784 1.105239 4.944103 7.590146 8.143948 4.570819 5.637377 5.196912 3.924537 4.419762 5.659060 6.767948 6.943093 7.161554 1.780816 1.793664 0.000000 8.110246 8.203605 9.489156 6.499039 4.370041 2.842011 8.102054 6.893493 7.375657 2.733937 3.006385 8.447415 6.587844 4.414120 4.132076 5.964447 5.251140 6.701378 5.732744 7.217378 3.558301 2.123610 8.164661 4.419000 1.105890 8.158529 9.269430 4.068169 4.531679 6.402561 5.218446 6.592961 5.078442 6.235456 6.751497 8.411502 5.452486 4.452513 4.403206 0.000000 8.020288 8.230672 9.695429 6.941518 5.614573 3.322655 8.818565 7.007196 8.022933 4.271674 2.674642 8.253919 7.036236 5.261492 4.573298 6.733915 5.681020 7.450805 5.753386 7.658623 5.097057 2.145897 8.309044 6.097948 1.100009 8.143015 9.373969 4.893630 4.604120 7.354617 5.911424 7.540625 4.970566 6.024100 6.976382 8.980348 7.089791 6.225393 6.005293 1.792559 0.000000 8.269845 8.813261 9.920855 6.140118 4.842042 2.517880 8.098034 5.797389 8.172904 3.979321 3.291627 7.423878 6.891590 4.820986 3.984632 6.303086 4.719985 6.694230 4.761845 7.767997 4.403678 2.164113 8.607594 5.141435 1.101200 7.069454 8.133764 4.814400 4.376295 6.969422 4.691048 6.585745 3.878454 5.320307 6.816381 8.423977 6.125268 5.420344 4.769596 1.786997 1.810781 0.000000 8.865920 10.821326 10.280177 4.991126 7.394460 6.675533 6.420492 2.532192 10.041449 9.128127 8.459862 3.264306 7.796929 7.349996 6.317157 7.342503 4.846998 6.074487 3.994995 9.151230 8.381903 7.869536 9.710970 8.640622 8.531087 2.163134 1.101703 8.354856 6.683388 8.206667 4.722602 5.965297 4.395028 4.414642 7.221498 6.814400 8.688840 9.653127 7.959947 9.154243 9.275033 7.902727 0.000000 8.395076 10.523230 9.747970 5.188830 8.199407 7.538214 6.353841 3.322984 10.039587 10.049510 9.014404 2.651141 7.769432 7.898543 6.900022 7.608100 5.465397 6.321567 4.590598 9.040643 9.345493 8.651855 9.355569 9.775349 9.524080 2.148610 1.099656 8.878282 7.035767 8.491680 5.631235 6.470671 5.235903 4.601695 7.068944 6.527991 9.747035 10.830860 9.234405 10.208570 10.198733 9.035222 1.809159 0.000000 8.018663 9.981253 9.135552 4.166832 6.906836 6.773237 5.058123 2.792683 9.037928 8.928731 8.499658 3.064208 6.882715 6.822311 6.063728 6.461402 4.534869 5.036286 4.113922 8.181393 8.082714 8.043902 8.752140 8.369773 8.929313 2.143871 1.105125 7.879192 6.423592 7.229034 4.463861 4.992466 4.873040 4.428083 6.371797 5.446129 8.222260 9.445749 7.857588 9.452667 9.745155 8.471053 1.781769 1.793153 0.000000 C14H18F3NO9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.1463095999998 AuxInfo=1/0/N:27,25,24,19,26,22,21,17,16,15,14,18,20,23,1,2,3,13,12,11,10,7,9,8,6,5,4/E:(15,16,17)/CRV:5.3,6.3,7.3,13.3,19.1,20.1,21.1,23.1/rA:45FFFOOOOOO1O1O1O1NCCCCCCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s5;s6s14;s13s14;s4s15;s4s7s16;s8s17;s9s13;s5s10;s6s11;s1s2s3s20;s21;s22;s8s12;s26;s14;s15;s16;s17;s18;s19;s19;s13;s7;s24;s24;s24;s25;s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1711525 0.1418022 0.1033263 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= 19701 NPrTT= 102096 LenC2= 16280 LenP2D= 49564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.40D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 286 287 287 289 289 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1573.18598236068 -1572.59355466243 0.592427698249 -1573.55830423623 -0.964749573795 -1573.63180060619 -0.073496369967 -1573.82339015462 -0.191589548425 -1573.83389026946 -0.010500114842 -1573.83664410429 -0.002753834828 -1573.83702409917 -0.000379994877 -1573.83706949091 -0.000045391739 -1573.83721595358 -0.000146462679 -1573.83721480743 0.000001146156 -1573.83721682441 -0.000002016978 -1573.83721864769 -0.000001823282 -1573.83721881895 -0.000000171261 -1573.83721882346 -0.000000004515 -1573.83721882418 -0.000000000713 -1573.83721882414 0.000000000042 -1573.83721882419 -0.000000000055 -1573.83721882 18 1.567108811431e+03 -9.295569897867e+03 3.356349566217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303724 IEndB= 303724 NGot= 402653184 MDV= 402460043 LenX= 402460043 LenY= 402365966 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652424 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= 700000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 2.27D+02 4.16D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.78D+02 2.67D+00. 135 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 4.85D-01 7.22D-02. 135 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 3.71D-04 1.35D-03. 109 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 6.46D-08 2.05D-05. 14 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 6.49D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.42D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 666 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.803 4.160 204.082 6.127 -6.151 168.462 324.105 1.583 329.425 28.004 -3.827 294.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8607.600S 2018-03-29T19:51:51.000+02:00 -24.33227 -24.32840 -24.32776 -18.83560 -18.83064 -18.81320 -18.80207 -18.80155 -18.79099 -18.78984 -18.78415 -18.76821 -14.08380 -10.17738 -10.06153 -10.06028 -10.05307 -10.03844 -10.03315 -10.00289 -9.99841 -9.99045 -9.98965 -9.97106 -9.93066 -9.92117 -9.91319 -1.21606 -1.13992 -1.13793 -1.03957 -1.02837 -1.01451 -1.00907 -1.00217 -0.96499 -0.95561 -0.94960 -0.93778 -0.90351 -0.77703 -0.75447 -0.71828 -0.71260 -0.69414 -0.69160 -0.66189 -0.62992 -0.61664 -0.59575 -0.57630 -0.56896 -0.55452 -0.54181 -0.53955 -0.52944 -0.52179 -0.50066 -0.49186 -0.47788 -0.46827 -0.45965 -0.45556 -0.44836 -0.44106 -0.43629 -0.43551 -0.43147 -0.42245 -0.41863 -0.41614 -0.41334 -0.41171 -0.40868 -0.40420 -0.40000 -0.39437 -0.38893 -0.38530 -0.38152 -0.37681 -0.37409 -0.37285 -0.36902 -0.36771 -0.36389 -0.35791 -0.34808 -0.34175 -0.33554 -0.32778 -0.32333 -0.31680 -0.30786 -0.29913 -0.28807 -0.27865 -0.26727 -0.26273 -0.26040 -0.25590 -0.25295 -0.24524 -0.23657 -0.09622 -0.07569 -0.06553 -0.05119 -0.01419 0.00178 0.01685 0.02404 0.03023 0.03856 0.04904 0.05779 0.06836 0.07084 0.07532 0.08348 0.08811 0.09336 0.10288 0.10598 0.11081 0.11562 0.11705 0.12186 0.12338 0.12945 0.13611 0.13816 0.14229 0.14371 0.14858 0.15110 0.15372 0.15779 0.16035 0.16481 0.16846 0.17408 0.17617 0.18549 0.18982 0.20072 0.20677 0.21635 0.22065 0.22937 0.23329 0.24003 0.24180 0.24737 0.24876 0.25377 0.25645 0.26073 0.26477 0.27392 0.27876 0.28435 0.29598 0.30205 0.31206 0.32027 0.32686 0.33174 0.33339 0.34567 0.35217 0.35523 0.36780 0.37476 0.37970 0.38839 0.39036 0.39771 0.41461 0.42690 0.43466 0.44375 0.45243 0.45549 0.46305 0.47309 0.47835 0.49002 0.49258 0.50594 0.52584 0.53495 0.53664 0.54963 0.57331 0.58150 0.59227 0.61374 0.62142 0.62807 0.63458 0.63956 0.65500 0.66638 0.67016 0.68848 0.70416 0.71170 0.73141 0.74021 0.74203 0.76222 0.76863 0.78183 0.79190 0.80252 0.80810 0.81796 0.82600 0.83232 0.83746 0.84406 0.85649 0.86279 0.86630 0.87950 0.89047 0.89257 0.89841 0.91952 0.93076 0.94225 0.94744 0.95155 0.96349 0.97361 0.97537 1.00189 1.00542 1.01278 1.02909 1.03491 1.04611 1.05964 1.06416 1.07018 1.07748 1.08415 1.09011 1.10021 1.11196 1.11634 1.14035 1.14572 1.16549 1.17879 1.19359 1.19985 1.21968 1.23575 1.26076 1.26247 1.29800 1.31496 1.34199 1.43828 1.51544 1.60981 1.62389 1.64769 1.65856 1.68871 1.73559 1.76166 1.78261 1.80589 1.81751 1.84600 2.12172 22.22409 22.34207 22.35190 22.36052 22.40326 22.41514 22.50801 22.53466 22.58725 22.59330 22.59976 22.60112 22.61355 22.64433 31.44256 41.46940 41.49506 41.49698 41.50098 41.50816 41.50967 41.52456 41.53097 41.54493 52.88276 52.89294 53.02002 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 F F F O O O O O O O O O N 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 -0.173453 -0.128512 -0.142271 -0.259550 -0.279804 -0.285733 -0.386329 -0.259391 -0.191884 -0.240861 -0.225598 -0.239054 -0.400460 -0.142844 -0.067014 -0.163293 -0.038003 -0.110495 -0.361452 0.172380 0.340161 0.321301 0.304079 -0.758192 -0.771242 0.306077 -0.751351 0.338677 0.271167 0.305119 0.247775 0.259138 0.251764 0.248202 0.364877 0.359999 0.253836 0.253172 0.254061 0.279732 0.250415 0.243645 0.247787 0.246738 0.256684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F O O O O O O O O O N C C C C C C C C C C C C C C -0.173453 -0.128512 -0.142271 -0.259550 -0.279804 -0.285733 -0.026329 -0.259391 -0.191884 -0.240861 -0.225598 -0.239054 -0.035583 0.195833 0.204153 0.141825 0.209772 0.148643 0.138515 0.172380 0.340161 0.321301 0.304079 0.002878 0.002550 0.306077 -0.000142 0.00000 2.63634006e+00 9.35572123e-01 8.40945612e-01 1.92803402e+02 4.15988201e+00 2.04082384e+02 6.12650337e+00 -6.15087590e+00 1.68462315e+02 -7.9220 -3.6430 -0.0008 0.0001 0.0007 8.1761 12.1561 15.9834 27.9685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1250 15.7819 27.9354 30.6149 35.1005 40.1623 42.3048 42.9476 53.8229 62.3043 67.8305 74.6874 81.2285 86.4225 101.3785 125.5689 135.2991 156.7444 164.9089 179.9167 190.3026 205.9394 210.2496 239.3325 257.5025 277.3899 281.8460 285.1136 300.1897 335.0539 358.6263 374.1686 383.2211 395.1387 434.3034 444.1908 458.6505 471.4835 498.1699 513.3112 526.4367 550.7242 558.7376 561.4326 583.8945 609.7403 621.4493 630.9553 642.5125 654.5534 708.9739 718.0719 739.7628 781.9583 809.2190 827.7946 832.0630 850.2334 883.1726 898.8837 944.3681 966.5987 981.4495 990.6810 999.2586 1004.8115 1011.4176 1014.8914 1039.1292 1042.3479 1042.9330 1044.8415 1046.8590 1053.7095 1073.5519 1090.2205 1128.6781 1137.9647 1142.2233 1173.4543 1187.6295 1193.4023 1214.6612 1223.0439 1245.4149 1249.2804 1274.8911 1291.3757 1297.8521 1312.8103 1329.1194 1342.2541 1346.3035 1361.1957 1371.2423 1383.1971 1384.6916 1386.2410 1394.5963 1449.6681 1451.6731 1452.6058 1453.3477 1454.7208 1455.8346 1456.7039 1480.7318 1653.5794 1667.6522 1669.4670 1671.5229 2996.6180 3004.6808 3007.9348 3008.0654 3014.4519 3023.6992 3058.6012 3065.4510 3070.6180 3099.7592 3099.9298 3100.2876 3104.1422 3141.8538 3143.2005 3144.7934 3494.1206 3536.5694 7.1444 15.6317 7.6669 7.3624 7.2123 1.5612 4.1098 3.5306 5.9612 1.7751 1.7667 2.9886 3.5914 6.6440 6.5500 1.0362 5.8395 7.1575 7.5395 6.1021 6.1289 8.1152 6.0176 6.1941 7.5238 10.1257 4.1575 3.1270 2.9508 6.8951 2.6923 8.0150 4.2465 2.5973 5.0877 7.5399 4.4536 5.3753 3.8025 4.9999 7.0075 3.3077 3.2771 3.2657 4.9751 4.8847 5.7457 5.1069 6.5280 3.6599 7.6182 4.5404 1.3688 4.5422 3.8467 6.5784 6.3964 4.2623 4.8044 4.0740 4.3606 3.5741 3.0604 2.2387 2.6134 2.7401 6.9508 4.8423 3.8702 1.6636 2.0489 1.6809 3.6703 2.6791 3.2881 3.2131 3.1858 2.5721 4.6267 2.9570 3.4047 2.8476 1.5235 1.8656 1.1348 1.5630 1.6768 1.1970 1.2272 1.3733 1.4393 1.3993 1.4090 1.2992 1.4885 1.2398 1.2624 1.2436 1.2469 1.0888 1.0551 1.0597 1.0531 1.0520 1.0523 1.0528 1.9213 10.8453 10.0105 9.6745 9.9006 1.0835 1.0383 1.0382 1.0377 1.0810 1.0612 1.0862 1.0870 1.0865 1.0951 1.0941 1.0954 1.1054 1.1023 1.1019 1.1018 1.0775 1.0652 0.0006 0.0023 0.0035 0.0041 0.0052 0.0015 0.0043 0.0038 0.0102 0.0041 0.0048 0.0098 0.0140 0.0292 0.0397 0.0096 0.0630 0.1036 0.1208 0.1164 0.1308 0.2028 0.1567 0.2090 0.2939 0.4590 0.1946 0.1498 0.1567 0.4561 0.2040 0.6611 0.3674 0.2389 0.5654 0.8765 0.5520 0.7040 0.5560 0.7762 1.1442 0.5911 0.6028 0.6065 0.9994 1.0700 1.3074 1.1979 1.5878 0.9239 2.2561 1.3794 0.4413 1.6364 1.4841 2.6559 2.6091 1.8154 2.2079 1.9394 2.2913 1.9675 1.7369 1.2945 1.5375 1.6300 4.1893 2.9386 2.4622 1.0649 1.3131 1.0812 2.3699 1.7526 2.2328 2.2501 2.3912 1.9624 3.5565 2.3990 2.8294 2.3895 1.3244 1.6442 1.0370 1.4373 1.6057 1.1762 1.2179 1.3945 1.4981 1.4853 1.5047 1.4183 1.6490 1.3975 1.4261 1.4080 1.4288 1.3482 1.3100 1.3174 1.3106 1.3117 1.3140 1.3162 2.4819 17.4720 16.4028 15.8867 16.2981 5.7325 5.5229 5.5344 5.5322 5.7874 5.7163 5.9867 6.0184 6.0360 6.1997 6.1946 6.2032 6.2755 6.4111 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65.4999 18.4750 9 9 9 8 8 8 8 8 8 8 8 8 7 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 -0.12 0.03 0.03 -0.03 0.13 -0.01 -0.15 0.14 0.00 -0.06 -0.04 -0.01 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.07 -0.04 -0.02 0.05 0.05 0.05 -0.02 0.05 0.03 0.02 -0.04 0.00 -0.03 -0.04 0.00 0.34 -0.06 -0.04 -0.06 0.01 0.00 -0.02 -0.03 0.00 -0.03 -0.05 -0.01 -0.03 -0.02 0.00 -0.04 -0.05 0.00 -0.05 -0.04 -0.01 -0.02 -0.05 0.02 -0.05 0.05 0.02 0.02 -0.05 -0.01 -0.02 -0.05 -0.01 -0.09 0.09 0.01 0.03 -0.06 -0.01 -0.01 -0.06 -0.02 0.24 0.03 0.00 0.31 0.14 0.02 -0.01 -0.02 0.00 -0.04 -0.04 0.00 -0.02 -0.01 0.01 -0.05 -0.05 0.01 -0.05 -0.06 0.00 -0.09 -0.04 -0.04 0.00 -0.13 0.07 -0.08 0.01 -0.01 -0.09 -0.02 -0.03 0.03 -0.05 -0.01 0.05 -0.06 -0.01 0.03 -0.08 -0.01 0.00 -0.06 -0.02 -0.02 -0.06 -0.02 -0.02 -0.07 -0.03 0.24 0.28 0.08 0.47 0.16 -0.02 0.26 0.04 0.00 0.05 -0.36 0.30 0.43 0.05 -0.33 -0.32 0.32 -0.05 0.05 0.00 0.03 0.00 0.00 0.02 -0.04 0.01 0.00 0.10 -0.01 0.06 -0.01 0.00 -0.06 0.04 0.00 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