Gaussian 09 GINC-KIMIK2021 CBGUSER 000220567 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 348.26569999999975 0 1 AuxInfo=1/0/N:18,28,27,25,26,23,24,17,16,21,22,19,20,15,12,14,13,7,6,5,4,11,10,9,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:44OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4;s1s5;s2s4s6;s3s5s7;s6;s8;s9;s7;s12;s15s16;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23s24;s25s26;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3337.inp" -scrdir="/scratch/" chk=000220567.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220567 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 R48 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 8 9 10 11 5 8 10 9 11 7 10 12 11 15 13 14 16 18 19 20 21 22 17 29 17 30 31 32 33 34 23 35 24 36 25 37 26 38 27 39 27 40 28 41 28 42 43 44 1.4095 1.4076 1.2162 1.2144 1.4492 1.3739 1.4722 1.3741 1.4658 1.4143 1.498 1.4101 1.5075 1.3948 1.4601 1.46 1.4128 1.4888 1.4037 1.4037 1.4037 1.4037 1.4022 1.0948 1.3881 1.0901 1.0905 1.1051 1.095 1.1051 1.3973 1.0896 1.3973 1.0896 1.3972 1.0897 1.3972 1.0897 1.3989 1.0892 1.3989 1.0892 1.399 1.0892 1.399 1.0892 1.0894 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 5 5 8 4 4 9 7 7 10 6 6 11 1 1 4 1 1 5 2 2 4 3 3 5 6 6 16 8 8 19 9 9 21 7 7 17 12 12 17 15 15 16 12 12 12 32 32 33 13 13 23 13 13 24 14 14 25 14 14 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 9 8 10 10 9 11 11 10 12 12 11 15 15 4 13 13 5 14 14 4 6 6 5 7 7 16 18 18 19 20 20 21 22 22 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 23 35 35 24 36 36 25 37 37 26 38 38 27 39 39 27 40 40 28 41 41 28 42 42 24 43 43 26 44 44 106.6694 107.0615 122.6636 130.2749 107.2483 121.7613 130.9904 121.2513 118.9009 119.8479 123.1225 120.688 116.1894 109.5477 114.3639 136.0884 109.4731 114.5781 135.9487 121.1371 122.9914 115.8715 123.1659 121.5043 115.3297 119.6638 121.9706 118.3656 119.7805 119.7803 120.4364 119.7767 119.7764 120.4435 120.1686 119.4664 120.365 120.7843 119.2951 119.9205 119.7944 119.7712 120.4344 111.3144 113.7242 111.3091 107.8438 104.2935 107.8441 119.547 120.1192 120.3329 119.5469 120.1191 120.3331 119.5427 120.1285 120.3277 119.5426 120.129 120.3274 120.1501 119.8248 120.0248 120.1502 119.8245 120.025 120.1492 119.824 120.0264 120.1492 119.8238 120.0266 120.1695 119.9151 119.9152 120.1728 119.9134 119.9136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 10 10 12 12 7 7 12 12 7 7 10 10 6 6 15 15 6 6 11 11 1 1 4 4 1 1 5 5 6 6 18 18 6 6 6 16 16 16 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 7 7 29 29 12 12 30 30 13 13 35 35 13 13 36 36 14 14 37 37 14 14 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 42 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 8 9 9 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 4 13 5 14 9 11 9 11 1 13 1 13 2 6 2 6 1 14 1 14 3 7 3 7 11 15 11 15 2 4 2 4 16 18 16 18 3 5 3 5 17 29 17 29 19 20 19 20 21 22 21 22 17 30 17 30 32 33 34 32 33 34 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 16 31 16 31 15 31 15 31 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 24 43 24 43 23 43 23 43 26 44 26 44 25 44 25 44 0.0029 179.9951 -0.0014 179.9962 0.0024 -179.9979 179.9929 -0.0074 -0.0033 -179.993 -179.9928 0.0175 -179.9128 0.0704 0.0752 -179.9415 -0.0006 -179.9974 179.9998 0.0029 179.964 -0.0572 -0.0364 179.9424 0.0032 -179.996 -179.9969 0.0039 179.9152 -0.0676 -0.0847 179.9324 -0.0011 179.9986 179.9988 -0.0015 -179.961 0.0598 0.0383 -179.9409 -0.0034 179.9939 179.9973 -0.0054 -90.2599 90.3503 89.7295 -89.6603 -90.2846 90.3761 89.7121 -89.6271 -0.0022 179.9992 179.9981 -0.0005 -57.9196 -179.976 57.9712 122.0801 0.0237 -122.0291 -179.4485 0.1958 -0.0628 179.5815 179.4486 -0.1926 0.0629 -179.5783 -179.3853 0.2451 -0.0505 179.5799 179.3854 -0.2447 0.0506 -179.5795 0.0001 179.9997 -179.9972 0.0024 0.0027 -179.9969 -179.9987 0.0017 0.0064 179.7932 -179.6371 0.1497 -0.0066 -179.7926 179.6338 -0.1521 0.0048 179.7637 -179.6248 0.1341 -0.0051 -179.7638 179.6243 -0.1344 0.0496 179.8688 -179.7368 0.0824 -0.0495 -179.8687 179.7361 -0.0831 0.0405 179.8402 -179.718 0.0818 -0.0403 -179.8401 179.7179 -0.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 16685 LenP2D= 51802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.05D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00914 0.00923 0.00952 0.00955 0.01284 0.01294 0.01396 0.01489 0.01510 0.01582 0.01619 0.01666 0.01768 0.01773 0.01780 0.01813 0.01986 0.02020 0.02049 0.02049 0.02052 0.02073 0.02078 0.02078 0.02084 0.02087 0.02102 0.02103 0.02103 0.02103 0.02107 0.02109 0.02110 0.02114 0.02114 0.02116 0.02117 0.02134 0.02171 0.07277 0.07305 0.15043 0.15773 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16094 0.19883 0.22000 0.22000 0.22000 0.22004 0.22117 0.23479 0.23501 0.23526 0.24680 0.24936 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25059 0.28733 0.30043 0.30377 0.32805 0.33123 0.33232 0.33969 0.34221 0.34266 0.34764 0.34789 0.34853 0.34855 0.34858 0.34866 0.34873 0.34883 0.34904 0.34907 0.34910 0.34983 0.35200 0.36133 0.36955 0.37107 0.38035 0.40176 0.41519 0.41521 0.41660 0.41663 0.41917 0.42706 0.42862 0.44644 0.45215 0.45215 0.45438 0.45623 0.45859 0.45860 0.45883 0.46080 0.46404 0.47278 0.49307 0.51118 0.58280 0.75987 0.97516 RFO step: Lambda=-1.14049587D-06. 1 2 3 0.00131680 0.00000126 0.00000000 0.00000063 0.00000005 0.00000005 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 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.68663 2.68256 2.40803 2.40418 2.74342 2.62916 2.78914 2.62867 2.77296 2.72240 2.84698 2.71591 2.85296 2.67115 2.79238 2.79188 2.68276 2.86678 2.68024 2.68023 2.68039 2.68038 2.65732 2.06792 2.66625 2.07146 2.06955 2.08533 2.08660 2.08535 2.66722 2.06991 2.66722 2.06991 2.66707 2.06985 2.66706 2.06985 2.67195 2.06999 2.67196 2.06999 2.67190 2.06991 2.67190 2.06991 2.07058 2.07053 1.89025 1.87880 2.15183 2.25255 1.88469 2.12483 2.27367 2.09982 2.08056 2.10281 2.15503 2.10378 2.02438 1.88672 2.03529 2.36118 1.88432 2.04297 2.35590 2.11307 2.14753 2.02258 2.15013 2.12078 2.01228 2.06535 2.16423 2.05360 2.09938 2.09948 2.08426 2.09920 2.09916 2.08482 2.09788 2.05656 2.12875 2.13149 2.06587 2.08582 2.08732 2.10102 2.09484 1.94948 1.92053 1.94943 1.90510 1.83178 1.90507 2.09853 2.08724 2.09738 2.09852 2.08725 2.09738 2.09814 2.08731 2.09770 2.09814 2.08730 2.09770 2.09692 2.09000 2.09626 2.09694 2.09000 2.09625 2.09684 2.09007 2.09627 2.09684 2.09007 2.09627 2.09119 2.09600 2.09599 2.09159 2.09580 2.09580 -0.00001 3.14134 -0.00003 3.14154 -0.00006 3.14155 -3.14159 0.00002 0.00004 -3.14124 3.14157 0.00029 3.14157 0.00018 0.00006 -3.14134 0.00005 -3.14150 -3.14156 0.00007 3.14145 -0.00009 -0.00012 3.14152 0.00024 -3.14146 -3.14141 0.00007 3.14150 -0.00030 -0.00003 3.14136 -0.00007 3.14153 3.14146 -0.00013 -3.14159 -0.00004 0.00011 -3.14153 -0.00002 -3.14159 3.14148 -0.00010 -1.56190 1.56770 1.57936 -1.57422 -1.56719 1.57215 1.57437 -1.56948 0.00002 3.14159 -3.14158 -0.00001 -1.02240 -3.14122 1.02320 2.11920 0.00038 -2.11838 3.13099 -0.01918 0.00129 3.13430 -3.13097 0.01925 -0.00126 -3.13423 3.14035 -0.01154 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0.00075 0.00137 -0.00003 -0.00001 0.00001 0.00002 0.00009 -0.00009 -0.00029 0.00006 -0.00013 -0.00033 0.00124 0.00127 0.00040 0.00042 -0.00123 -0.00124 -0.00039 -0.00040 0.00114 0.00103 0.00052 0.00041 -0.00113 -0.00100 -0.00051 -0.00039 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00022 -0.00005 -0.00024 0.00001 0.00020 0.00001 0.00021 -0.00017 -0.00029 -0.00006 -0.00018 0.00015 0.00028 0.00003 0.00015 -0.00036 0.00005 -0.00017 0.00024 0.00037 -0.00004 0.00017 -0.00024 -0.00019 0.00001 -0.00008 0.00013 0.00020 0.00000 0.00008 -0.00012 -0.00051 -0.00062 0.00012 0.00012 0.00039 0.00006 0.00004 0.00005 0.00008 0.00025 -0.00056 -0.00004 -0.00046 0.00004 -0.00014 -0.00013 -0.00007 -0.00018 0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00003 0.00011 -0.00012 0.00003 0.00013 -0.00021 0.00013 0.00004 -0.00005 0.00004 -0.00005 0.00004 -0.00005 0.00004 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00042 -0.00041 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-0.00009 0.00002 -0.00001 0.00013 0.00010 0.00091 0.00194 0.00069 0.00172 0.00093 0.00168 0.00071 0.00146 -0.00002 -0.00001 0.00001 0.00002 0.00012 -0.00010 -0.00033 0.00008 -0.00014 -0.00037 0.00134 0.00138 0.00032 0.00036 -0.00133 -0.00135 -0.00031 -0.00033 0.00120 0.00112 0.00045 0.00038 -0.00119 -0.00110 -0.00044 -0.00035 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00019 -0.00003 -0.00023 -0.00002 0.00018 0.00000 0.00020 -0.00014 -0.00026 -0.00006 -0.00019 0.00012 0.00025 0.00003 0.00016 -0.00034 0.00005 -0.00014 0.00025 0.00035 -0.00004 0.00015 -0.00025 -0.00019 0.00001 -0.00007 0.00013 0.00020 0.00000 0.00007 -0.00013 2.68612 2.68194 2.40816 2.40429 2.74380 2.62922 2.78917 2.62872 2.77304 2.72264 2.84642 2.71587 2.85250 2.67119 2.79224 2.79175 2.68268 2.86660 2.68029 2.68027 2.68043 2.68042 2.65727 2.06789 2.66636 2.07134 2.06958 2.08546 2.08639 2.08547 2.66726 2.06986 2.66726 2.06986 2.66711 2.06981 2.66710 2.06980 2.67196 2.06998 2.67197 2.06998 2.67191 2.06990 2.67191 2.06990 2.07055 2.07050 1.88983 1.87839 2.15122 2.25357 1.88430 2.12454 2.27435 2.09970 2.08038 2.10311 2.15457 2.10384 2.02478 1.88732 2.03476 2.36111 1.88493 2.04256 2.35569 2.11269 2.14715 2.02335 2.14935 2.12083 2.01300 2.06556 2.16394 2.05369 2.09935 2.09947 2.08432 2.09917 2.09913 2.08488 2.09782 2.05663 2.12874 2.13134 2.06617 2.08567 2.08743 2.10100 2.09475 1.94958 1.92114 1.94955 1.90489 1.83130 1.90486 2.09849 2.08729 2.09737 2.09848 2.08729 2.09738 2.09809 2.08736 2.09769 2.09809 2.08736 2.09769 2.09692 2.09004 2.09622 2.09693 2.09004 2.09621 2.09684 2.09011 2.09623 2.09684 2.09011 2.09623 2.09123 2.09598 2.09597 2.09163 2.09578 2.09578 0.00008 3.14126 0.00006 3.14147 0.00023 -3.14137 -3.14128 0.00030 -0.00019 -3.14126 3.14132 0.00025 -3.14095 -0.00028 0.00075 3.14141 -0.00018 -3.14153 3.14142 0.00007 -3.14137 -0.00014 0.00021 3.14144 0.00003 -3.14156 -3.14158 0.00002 3.14076 0.00012 -0.00082 -3.14146 -0.00002 3.14154 3.14156 -0.00007 3.14122 -0.00002 -0.00038 3.14156 0.00000 3.14158 -3.14158 0.00000 -1.56098 1.56964 1.58005 -1.57250 -1.56626 1.57384 1.57508 -1.56801 0.00000 3.14158 -3.14157 0.00002 -1.02228 -3.14132 1.02287 2.11929 0.00024 -2.11875 3.13233 -0.01780 0.00161 3.13466 -3.13230 0.01790 -0.00157 -3.13456 3.14155 -0.01041 0.00145 3.13267 -3.14152 0.01049 -0.00142 -3.13260 -0.00003 3.14157 3.14158 -0.00001 0.00003 -3.14157 -3.14156 0.00003 -0.00115 3.13766 -3.13415 0.00466 0.00108 -3.13771 3.13402 -0.00477 -0.00125 3.13641 -3.13241 0.00525 0.00119 -3.13644 3.13231 -0.00533 0.00064 3.13954 -3.13816 0.00073 -0.00061 -3.13950 3.13817 -0.00072 0.00101 3.13902 -3.13664 0.00138 -0.00098 -3.13899 3.13664 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000049 0.008072 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297135e-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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 8 9 10 11 5 8 10 9 11 7 10 12 11 15 13 14 16 18 19 20 21 22 17 29 17 30 31 32 33 34 23 35 24 36 25 37 26 38 27 39 27 40 28 41 28 42 43 44 1.4217 1.4196 1.2743 1.2722 1.4518 1.3913 1.4759 1.391 1.4674 1.4406 1.5066 1.4372 1.5097 1.4135 1.4777 1.4774 1.4197 1.517 1.4183 1.4183 1.4184 1.4184 1.4062 1.0943 1.4109 1.0962 1.0952 1.1035 1.1042 1.1035 1.4114 1.0954 1.4114 1.0953 1.4114 1.0953 1.4113 1.0953 1.4139 1.0954 1.4139 1.0954 1.4139 1.0954 1.4139 1.0954 1.0957 1.0957 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 5 5 8 4 4 9 7 7 10 6 6 11 1 1 4 1 1 5 2 2 4 3 3 5 6 6 16 8 8 19 9 9 21 7 7 17 12 12 17 15 15 16 12 12 12 32 32 33 13 13 23 13 13 24 14 14 25 14 14 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 4 4 4 5 5 5 6 6 6 7 7 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120.1456 119.748 120.1062 120.1402 119.7521 120.1073 120.1404 119.7521 120.1072 119.8166 120.0917 120.0915 119.8391 120.0803 120.0803 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 9 9 8 8 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 10 10 12 12 7 7 12 12 7 7 10 10 6 6 15 15 6 6 11 11 1 1 4 4 1 1 5 5 6 6 18 18 6 6 6 16 16 16 8 8 20 20 8 8 19 19 9 9 22 22 9 9 21 21 7 7 29 29 12 12 30 30 13 13 35 35 13 13 36 36 14 14 37 37 14 14 38 38 19 19 39 39 20 20 40 40 21 21 41 41 22 22 42 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 8 9 9 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 17 17 17 17 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 4 13 5 14 9 11 9 11 1 13 1 13 2 6 2 6 1 14 1 14 3 7 3 7 11 15 11 15 2 4 2 4 16 18 16 18 3 5 3 5 17 29 17 29 19 20 19 20 21 22 21 22 17 30 17 30 32 33 34 32 33 34 23 35 23 35 24 36 24 36 25 37 25 37 26 38 26 38 16 31 16 31 15 31 15 31 27 39 27 39 27 40 27 40 28 41 28 41 28 42 28 42 24 43 24 43 23 43 23 43 26 44 26 44 25 44 25 -0.0006 179.9853 -0.0015 179.9968 -0.0033 -180.0026 -179.9997 0.001 0.0023 -179.9797 179.9984 0.0164 -180.0012 0.0101 0.0033 180.0146 0.0029 -179.995 180.0021 0.0042 -180.008 -0.0053 -0.0071 179.9956 0.0138 -179.9922 -179.9897 0.0042 179.9944 -0.0171 -0.002 -180.0135 -0.0042 179.9963 179.9923 -0.0072 180.0004 -0.0023 0.0063 180.0036 -0.0011 180.0 -180.0067 -0.0056 -89.49 89.8228 90.4909 -90.1963 -89.7931 90.0778 90.2047 -89.9244 0.0011 179.9999 -179.9994 -0.0005 -58.5792 -179.9789 58.6251 121.4213 0.0216 -121.3744 179.3926 -1.099 0.0739 179.5822 -179.3911 1.103 -0.0723 -179.5783 179.9289 -0.6611 0.057 179.4669 -179.9277 0.6638 -0.0558 -179.4642 -0.0021 180.0001 179.9968 -0.001 0.0021 -180.0001 -179.9968 0.0011 -0.0663 179.7859 -179.5718 0.2804 0.0632 -179.7876 179.5663 -0.2846 -0.0636 179.7178 -179.4701 0.3113 0.0612 -179.719 179.4662 -0.3141 0.0564 179.8792 -179.7952 0.0276 -0.0549 -179.8777 179.7955 -0.0273 0.0685 179.8521 -179.7121 0.0715 -0.0673 -179.8509 179.7122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.26569999999975 AuxInfo=1/0/N:18,28,27,25,26,23,24,17,16,21,22,19,20,15,12,14,13,7,6,5,4,11,10,9,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:44OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4;s1s5;s2s4s6;s3s5s7;s6;s8;s9;s7;s12;s15s16;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23s24;s25s26;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.335498 0.000000 4.369170 5.445526 0.000000 2.273801 2.344839 3.664117 0.000000 2.271414 3.664048 2.360218 1.449205 0.000000 4.729540 2.389015 3.663982 2.517176 2.910835 0.000000 4.714203 3.653055 2.379197 2.876507 2.512321 1.414343 0.000000 1.409507 2.989264 4.629723 1.373892 2.270708 3.850422 4.229686 0.000000 1.407649 4.615247 3.031493 2.273619 1.374119 4.261339 3.851161 2.259747 0.000000 3.719440 1.216212 4.229468 1.472207 2.563308 1.498032 2.538272 2.582651 3.679689 0.000000 3.713351 4.231274 1.214362 2.546547 1.465757 2.569655 1.507519 3.665594 2.584358 3.015320 0.000000 6.075860 2.869244 4.811482 3.816914 4.320586 1.410059 2.432347 5.075636 5.670248 2.516934 3.841734 0.000000 2.411766 3.245758 6.085634 2.628651 3.725420 4.835535 5.481860 1.460104 3.606934 3.379292 5.088729 5.860301 0.000000 2.413042 6.072018 3.302914 3.727822 2.627487 5.518008 4.846746 3.608935 1.460017 5.102988 3.386126 6.921660 4.817100 0.000000 6.025125 4.827206 2.766146 4.270872 3.768505 2.441196 1.394798 5.619398 5.027801 3.818455 2.464564 2.807890 6.874812 5.812216 0.000000 7.142938 4.279487 4.999248 4.957109 5.150037 2.440546 2.792850 6.286748 6.523782 3.812593 4.297977 1.412834 7.190365 7.622675 2.413927 0.000000 7.125485 5.080140 4.168298 5.141584 4.935902 2.821294 2.424319 6.515370 6.262110 4.319291 3.771392 2.435203 7.625116 7.153690 1.402188 1.388058 0.000000 6.659974 2.637614 6.168480 4.413098 5.280365 2.535363 3.815957 5.449253 6.542290 2.944170 5.104393 1.488841 5.882249 7.904802 4.295909 2.492280 3.778238 0.000000 3.263092 3.775910 6.889730 3.505014 4.585698 5.515174 6.230073 2.477519 4.447904 4.080276 5.900904 6.431975 1.403674 5.574868 7.595913 7.773980 8.280185 6.313839 0.000000 3.263844 3.773415 6.889523 3.504610 4.585703 5.514835 6.230011 2.477515 4.448436 4.079195 5.900728 6.431829 1.403672 5.575686 7.596146 7.774159 8.280507 6.313471 2.436560 0.000000 3.265027 6.876199 3.831429 4.587846 3.503535 6.267155 5.529793 4.450383 2.477398 5.914777 4.087789 7.641220 5.575668 1.403677 6.386008 8.274596 7.734328 8.651442 6.516451 6.044689 0.000000 3.265786 6.876762 3.830335 4.587772 3.503037 6.265929 5.528144 4.450902 2.477394 5.914573 4.086681 7.639588 5.576469 1.403676 6.383664 8.272359 7.731783 8.650126 6.044670 6.518149 2.436654 0.000000 4.502153 4.652407 8.265239 4.795358 5.941074 6.667691 7.504633 3.755648 5.770543 5.202282 7.255803 7.443232 2.420123 6.841178 8.863424 8.825652 9.455040 7.096559 1.397255 2.803791 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7.194283 6.331948 4.251983 7.859084 5.689008 9.473383 7.395356 2.792008 7.853453 9.973030 9.254395 10.576555 8.043733 8.044815 2.423395 2.423395 9.203605 9.204546 1.398954 1.398952 9.731250 0.000000 6.342011 5.779268 2.415483 4.885870 4.081767 3.428774 2.155545 6.165982 5.174375 4.692458 2.629214 3.902659 7.514018 5.695222 1.094800 3.408341 2.171805 5.390696 8.259386 8.259707 6.170231 6.167681 9.577569 9.577847 7.020310 7.018082 10.172208 7.407450 0.000000 8.153419 4.946251 6.064473 5.929019 6.215924 3.424323 3.882956 7.223565 7.589931 4.681115 5.387879 2.166021 8.022245 8.708890 3.403226 1.090109 2.150475 2.677802 8.548343 8.548593 9.353582 9.351207 9.513389 9.513615 10.522960 10.520862 9.960676 11.059783 4.310780 0.000000 8.122799 6.152626 4.808716 6.201161 5.894039 3.911745 3.409803 7.574489 7.181539 5.409751 4.626377 3.425493 8.708157 7.961872 2.161871 2.156217 1.090463 4.648017 9.357535 9.357999 8.482704 8.479847 10.537302 10.537716 9.435303 9.432750 11.079825 9.875577 2.497073 2.484183 0.000000 6.466314 2.360356 6.437640 4.308180 5.312284 2.852563 4.181862 5.201417 6.489761 2.892211 5.325959 2.152671 5.487696 7.885059 4.822067 3.244621 4.446286 1.105100 5.689971 6.051426 8.766179 8.519246 6.412586 6.733893 10.094854 9.882202 6.899185 10.597150 5.897026 3.467770 5.344414 0.000000 7.750736 3.699232 6.985715 5.497001 6.303348 3.463345 4.606596 6.543915 7.593157 4.032219 5.994790 2.174249 6.943104 8.930765 4.817261 2.611733 3.998654 1.094957 7.326821 7.326773 9.657630 9.655916 8.038061 8.038021 10.966371 10.964872 8.370890 11.563864 5.891017 2.328090 4.673271 1.778128 0.000000 6.468024 2.360031 6.437670 4.309406 5.313240 2.852817 4.182005 5.203117 6.491089 2.892809 5.326252 2.152618 5.489724 7.886363 4.821966 3.244281 4.445985 1.105118 6.054121 5.691399 8.521483 8.766526 6.736633 6.414198 9.884280 10.095314 6.901429 10.598411 5.896900 3.467273 5.344004 1.745155 1.778147 0.000000 3.337881 3.947130 6.599528 3.511055 4.437065 5.397145 6.014848 2.695282 4.330398 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11.161465 9.902256 2.539471 2.498859 0.000000 6.614988 2.490070 6.612187 4.451705 5.454183 2.939897 4.288901 5.346571 6.658149 3.026161 5.452796 2.181038 5.598585 8.058599 4.913219 3.264061 4.506441 1.103508 5.806546 6.159144 8.952598 8.708172 6.525552 6.840881 10.292397 10.080770 7.011220 10.804461 5.987198 3.456590 5.388575 0.000000 7.857200 3.836904 7.070588 5.595716 6.382406 3.500376 4.641214 6.661152 7.700809 4.132757 6.045699 2.160680 7.051921 9.030407 4.821503 2.563941 3.974832 1.104179 7.451791 7.446388 9.768259 9.765675 8.179923 8.175028 11.080296 11.078026 8.520801 11.683131 5.896070 2.246361 4.625383 1.799033 0.000000 6.615748 2.490572 6.612459 4.452313 5.454726 2.940138 4.289063 5.347327 6.658796 3.026619 5.453138 2.181008 5.599511 8.059223 4.913172 3.263760 4.506196 1.103517 6.165624 5.801657 8.710424 8.951613 6.846862 6.521410 10.082785 10.291617 7.012295 10.805064 5.987164 3.456136 5.388237 1.750400 1.799026 0.000000 3.395687 3.933843 6.703059 3.550324 4.490159 5.422883 6.054907 2.723766 4.407838 4.110451 5.715483 6.369721 2.178465 5.520807 7.388488 7.639495 8.091967 6.407268 1.095352 3.441015 6.648106 5.794942 2.178517 3.921125 7.799468 7.087196 3.441950 7.993092 7.989488 8.434346 9.147240 5.731275 7.438013 6.361008 0.000000 3.400564 3.924531 6.703052 3.547373 4.490049 5.416410 6.050653 2.723881 4.411416 4.103528 5.714114 6.361689 2.178460 5.526452 7.384068 7.631956 8.085954 6.397625 3.441015 1.095349 5.799285 6.655959 3.921139 2.178517 7.092856 7.808053 3.441958 8.000724 7.986349 8.426066 9.141333 6.350584 7.428353 5.721576 4.344274 0.000000 3.400228 6.690697 3.992081 4.492738 3.546335 6.105281 5.429524 4.411946 2.723466 5.734342 4.118330 7.456152 5.522762 2.178548 6.303773 8.078314 7.592061 8.476373 6.646725 5.794346 1.095320 3.441426 7.793958 7.081839 2.178614 3.921380 7.986130 3.441908 6.129311 9.137104 8.361796 8.719376 9.434502 8.272428 6.794071 5.229859 0.000000 3.404200 6.690078 3.983841 4.492011 3.543311 6.100596 5.423044 4.414524 2.723416 5.732414 4.111849 7.450970 5.526916 2.178542 6.295694 8.071584 7.584101 8.472430 5.796098 6.653774 3.441425 1.095319 7.084838 7.801357 3.921381 2.178611 7.991762 3.441907 6.120273 9.130316 8.353109 8.268758 9.429741 8.717056 5.228203 6.802435 4.344499 0.000000 5.401055 5.349607 9.106236 5.668532 6.789407 7.400323 8.267173 4.683854 6.642228 5.981282 8.060392 8.116460 3.444019 7.706327 9.610699 9.481646 10.158567 7.747465 2.174010 3.921196 8.668027 8.033184 1.095391 3.440616 9.787354 9.230500 2.180116 10.043597 10.309402 10.131139 11.229394 6.973453 8.694209 7.500283 2.505467 5.016515 8.692687 7.534011 0.000000 5.404087 5.342821 9.106231 5.666697 6.789333 7.395627 8.264088 4.683912 6.644578 5.976568 8.059431 8.110221 3.444005 7.710332 9.607336 9.475634 10.153827 7.739570 3.921180 2.174005 8.034905 8.675271 3.440613 1.095391 9.233610 9.795256 2.180114 10.049613 10.306996 10.124317 11.224634 7.491245 8.686031 6.965862 5.016502 2.505465 7.532522 8.701435 4.347791 0.000000 5.412489 9.093829 5.405146 6.791000 5.660151 8.316423 7.410556 6.651612 4.683475 8.077829 5.986311 9.666678 7.716645 3.443818 8.043359 10.118868 9.403971 10.805311 8.674640 8.041555 2.173945 3.921438 9.789735 9.234021 1.095351 3.440728 10.044909 2.180063 7.583866 11.187703 10.018052 11.037887 11.730803 10.688194 8.699776 7.544333 2.505718 5.016710 10.592979 9.665693 0.000000 5.414961 9.093373 5.399107 6.790519 5.658268 8.313006 7.405841 6.653305 4.683442 8.076467 5.981885 9.662706 7.719590 3.443811 8.037073 10.113533 9.397591 10.802236 8.040939 8.681721 3.921435 2.173942 9.234683 9.797094 3.440726 1.095351 10.049345 2.180062 7.576616 11.182196 10.010854 10.685241 11.726995 11.036188 7.539646 8.709322 5.016709 2.505714 9.664098 10.602593 4.347743 0.000000 6.170806 5.933298 10.101908 6.477526 7.691282 8.215545 9.179835 5.409057 7.521394 6.727257 9.012471 8.863533 3.931436 8.601074 10.552003 10.281836 11.051147 8.337324 3.441351 3.441356 9.242659 9.245907 2.180213 2.180213 10.398605 10.401472 1.095702 10.934366 11.297055 10.882167 12.140589 7.766653 9.258338 7.767740 4.347248 4.347249 8.997579 9.003523 2.512768 2.512759 11.009515 11.014327 0.000000 6.183765 10.088560 5.989411 7.692014 6.467241 9.229350 8.227025 7.531785 5.408167 9.029311 6.731515 10.604246 8.613215 3.930767 8.786737 11.000907 10.191710 11.803076 9.251338 9.255732 3.441111 3.441110 10.402695 10.406577 2.180043 2.180044 10.937266 1.095678 8.215962 12.085977 10.752096 11.876351 12.728560 11.876948 9.006810 9.014859 4.347150 4.347148 11.010921 11.017443 2.512527 2.512526 11.896042 0.000000 0.1804941 0.1595782 0.0902462 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= 297 297 297 297 297 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 104832 LenC2= 16622 LenP2D= 51405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.12D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1185.93685487584 -1185.41138954973 0.525465326111 -1185.96324574580 -0.551856196063 -1186.29574870574 -0.332502959945 -1186.31983148322 -0.024082777479 -1186.36675068374 -0.046919200523 -1186.36805327339 -0.001302589647 -1186.36866396991 -0.000610696516 -1186.36871175181 -0.000047781909 -1186.36872652622 -0.000014774409 -1186.36861434901 0.000112177217 -1186.36863212649 -0.000017777482 -1186.36861723456 0.000014891930 -1186.36863478770 -0.000017553144 -1186.36863550139 -0.000000713687 -1186.36863551231 -0.000000010916 -1186.36863551263 -0.000000000325 -1186.36863551282 -0.000000000186 -1186.36863551280 0.000000000013 -1186.36863551 19 1.181922842670e+03 -7.468397411638e+03 2.747714051301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56422633e-01 1.86050759e-01 2.24350112e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003054054 -0.002622797 0.000001502 -0.050327733 0.063715209 -0.000080654 0.053651371 -0.061782220 -0.000061826 0.001120015 -0.012136099 0.000000990 -0.009639594 0.001822358 -0.000000322 0.003959435 0.004773624 0.000015708 0.013307244 0.001335584 -0.000019777 0.001863177 0.012267874 0.000002652 0.012678556 0.000697694 -0.000006609 0.047780365 -0.047931068 0.000047885 -0.043581450 0.051765821 0.000084717 -0.013479259 -0.003149702 0.000005851 -0.004228121 -0.006638553 -0.000007822 -0.006928305 -0.003310734 -0.000000583 0.000675479 -0.014698800 -0.000002480 -0.007252524 0.007114600 0.000000289 0.007011625 -0.013880939 0.000000162 -0.010257877 0.015864105 -0.000019760 0.000621079 -0.001492920 0.005267901 0.000605187 -0.001486738 -0.005270827 -0.001374548 0.000767676 -0.005434120 -0.001380525 0.000747445 0.005432267 -0.000785283 0.004665535 0.009325347 -0.000791090 0.004666954 -0.009323927 0.004530442 -0.001292677 -0.009331550 0.004519229 -0.001313281 0.009335141 -0.002615920 0.010479199 0.000005893 0.010144402 -0.003658069 -0.000000271 0.001502689 0.002068347 -0.000000539 -0.003752567 0.000490570 0.000002689 -0.001208774 -0.003190688 0.000002942 -0.000909855 0.000335657 -0.001002191 -0.003742681 -0.007431506 0.000010702 -0.000912995 0.000326152 0.001015510 0.000318300 -0.002290647 0.002851742 0.000315196 -0.002287200 -0.002851483 -0.002243920 0.000519548 -0.002802340 -0.002248096 0.000513362 0.002801808 -0.000501466 0.002212728 0.003694997 -0.000504487 0.002214468 -0.003691995 0.002114244 -0.000728980 -0.003644436 0.002111008 -0.000737017 0.003644675 -0.001115646 0.004191413 0.000001650 0.004007728 -0.001495286 0.000000494 0.063715209 0.013909077 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.38568976520 -1186.38570634135 -0.000016576145 -1186.38569594343 0.000010397916 -1186.38571576538 -0.000019821946 -1186.38571609540 -0.000000330024 -1186.38571612579 -0.000000030388 -1186.38571613326 -0.000000007474 -1186.38571613373 -0.000000000467 -1186.38571613383 -0.000000000098 -1186.38571613374 0.000000000084 -1186.38571613 10 1.180479367891e+03 -7.412851125607e+03 2.720825690651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847488 -18.754808 -18.753936 -9.998356 -9.997033 -9.985832 -9.985167 -9.937587 -9.935737 -9.933232 -9.931857 -9.931644 -9.931146 -9.930929 -9.924365 -9.921181 -9.916949 -9.916728 -9.916712 -9.916509 -9.916493 -9.915113 -9.915066 -9.913790 -9.913764 -9.913752 -9.913725 -9.888409 -1.033101 -0.949180 -0.947693 -0.801584 -0.792352 -0.786518 -0.770497 -0.734335 -0.715878 -0.708256 -0.695805 -0.683126 -0.682979 -0.662645 -0.637416 -0.616859 -0.599705 -0.576590 -0.575621 -0.555010 -0.554154 -0.540940 -0.520265 -0.501260 -0.495549 -0.483011 -0.474747 -0.453531 -0.433545 -0.432452 -0.424264 -0.421729 -0.416332 -0.413021 -0.406431 -0.398222 -0.393051 -0.385967 -0.383339 -0.381525 -0.379696 -0.376187 -0.367728 -0.361177 -0.359663 -0.346893 -0.341051 -0.336654 -0.330794 -0.329511 -0.324621 -0.317635 -0.317220 -0.316086 -0.312622 -0.311431 -0.309944 -0.262940 -0.244347 -0.237887 -0.234990 -0.233633 -0.233143 -0.232279 -0.223458 -0.209704 -0.201972 -0.126244 -0.094074 -0.059341 -0.047580 -0.046128 -0.044595 -0.043579 -0.034984 0.011222 0.057096 0.064715 0.080894 0.088823 0.091592 0.093952 0.103570 0.108748 0.115603 0.124511 0.126576 0.127018 0.128783 0.132836 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0.239861 0.256276 0.211757 0.256256 0.240214 0.240201 0.240207 0.240186 0.230035 0.230034 0.230353 0.230354 0.231503 0.231692 0.00000 -1.50015041e-01 1.77596634e-01 4.13202255e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3813 0.4514 0.0011 0.5909 -143.1108 -149.4108 -148.3317 5.0864 0.0156 -0.0167 3.8403 -2.4597 -1.3806 5.0864 0.0156 -0.0167 54.0607 79.2107 0.0409 -75.6525 -109.0419 -0.0920 32.5448 25.1293 0.1310 0.0061 -7101.4696 -6283.1166 -614.0774 34.3424 -0.9596 169.0189 0.2948 -0.2793 -0.1367 -2460.9191 -1380.6145 -1222.8224 -0.5866 0.6432 -57.3773 0 -1186.3857161 9.505E-9 9.328E-5 2.8551505,-1.8287244,-1.0264261,3.7816044,0.0116258,-0.0124152 C01 [X(C25H16O3)] -0.150015 0.1775966 0.0004132 @ 0.000059231 0.000016650 0.000001472 -0.000026703 -0.000007200 -0.000013429 0.000057075 0.000041883 0.000006865 -0.000214279 0.000338568 -0.000022642 0.000264714 -0.000259059 0.000013368 -0.000138384 0.000313058 -0.000010670 0.000130718 -0.000180023 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0.000063980 -0.000022290 0.000018834 0.000012547 -0.000003466 0.000017648 0.000012362 0.000003839 0.000013708 0.000015511 0.000002088 0.000013536 0.000014348 -0.000002579 -0.000009063 0.000003788 0.000002331 -0.000008641 0.000003966 -0.000002167 0.000003612 -0.000005919 -0.000002281 0.000003916 -0.000005509 0.000002072 0.000003739 0.000001052 0.000000027 0.000001898 0.000004938 0.000000032 348.26569999999975 AuxInfo=1/0/N:18,28,27,25,26,23,24,17,16,21,22,19,20,15,12,14,13,7,6,5,4,11,10,9,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:44OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4;s1s5;s2s4s6;s3s5s7;s6;s8;s9;s7;s12;s15s16;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23s24;s25s26;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000220567 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C25H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 348.26569999999975 0 1 AuxInfo=1/0/N:18,28,27,25,26,23,24,17,16,21,22,19,20,15,12,14,13,7,6,5,4,11,10,9,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:44OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4;s1s5;s2s4s6;s3s5s7;s6;s8;s9;s7;s12;s15s16;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23s24;s25s26;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16083.inp" -scrdir="/scratch/" chk=000220567-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220567 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000404 0.000106 0.025368 0.006486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.498803e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2325.1603411149 312 736 312 95 95 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 44 44 44 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 0 348.26569999999975 AuxInfo=1/0/N:18,28,27,25,26,23,24,17,16,21,22,19,20,15,12,14,13,7,6,5,4,11,10,9,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:44OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4;s1s5;s2s4s6;s3s5s7;s6;s8;s9;s7;s12;s15s16;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23s24;s25s26;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.368964 0.000000 4.409826 5.579887 0.000000 2.277288 2.396555 3.722611 0.000000 2.273347 3.728322 2.411615 1.451753 0.000000 4.746813 2.446866 3.747504 2.527776 2.933955 0.000000 4.718865 3.731040 2.430157 2.879215 2.515076 1.440631 0.000000 1.421704 3.010334 4.704949 1.391293 2.295199 3.872353 4.251632 0.000000 1.419550 4.691055 3.063066 2.299910 1.391030 4.302435 3.867416 2.303034 0.000000 3.724444 1.274276 4.305997 1.475947 2.576478 1.506557 2.556537 2.588846 3.712244 0.000000 3.716782 4.307706 1.272236 2.549982 1.467387 2.598824 1.509720 3.690926 2.593658 3.033952 0.000000 6.121340 2.935405 4.912393 3.857552 4.370665 1.437199 2.482258 5.123182 5.738841 2.555770 3.894558 0.000000 2.467170 3.215032 6.176463 2.653502 3.764860 4.844124 5.504608 1.477665 3.677069 3.373104 5.124566 5.885501 0.000000 2.470945 6.163627 3.287335 3.768281 2.650126 5.559868 4.852636 3.680539 1.477400 5.145767 3.384752 6.988799 4.928513 0.000000 6.046167 4.921726 2.800256 4.292207 3.787067 2.478466 1.413514 5.660003 5.054829 3.855166 2.479412 2.860389 6.915847 5.817846 0.000000 7.168699 4.350693 5.059157 4.979416 5.174302 2.453119 2.814013 6.322243 6.564522 3.841718 4.321210 1.419655 7.212378 7.652814 2.434693 0.000000 7.151480 5.173491 4.206424 5.167518 4.958416 2.852953 2.444392 6.558532 6.295916 4.359428 3.789321 2.477179 7.663355 7.167218 1.406191 1.410920 0.000000 6.771420 2.748550 6.316437 4.521644 5.390093 2.608721 3.906042 5.559622 6.674842 3.050050 5.205777 1.517034 5.961472 8.039133 4.374943 2.513277 3.834763 0.000000 3.331040 3.753198 6.998292 3.549860 4.643179 5.540932 6.272093 2.511775 4.532416 4.094130 5.955491 6.470526 1.418323 5.701682 7.655703 7.812200 8.336572 6.400347 0.000000 3.333827 3.747726 6.998287 3.548203 4.643118 5.537381 6.269790 2.511842 4.534366 4.090233 5.954753 6.466095 1.418316 5.704747 7.653311 7.808067 8.333300 6.394936 2.449383 0.000000 3.338051 6.985600 3.819824 4.645818 3.544420 6.325013 5.550057 4.538143 2.511479 5.975142 4.103128 7.722865 5.705425 1.418401 6.400958 8.316633 7.756529 8.799912 6.659261 6.195838 0.000000 3.340323 6.985267 3.814990 4.645423 3.542721 6.322473 5.546497 4.539551 2.511448 5.974102 4.099476 7.720055 5.707683 1.418396 6.396491 8.312962 7.752154 8.797779 6.194920 6.664920 2.449922 0.000000 4.586957 4.634100 8.389070 4.857676 6.013948 6.705954 7.561414 3.806368 5.870042 5.233064 7.325314 7.489856 2.453566 6.986150 8.937196 8.875258 9.524778 7.184872 1.411434 2.825811 7.860244 7.472180 0.000000 4.588963 4.629688 8.389063 4.856467 6.013897 6.703033 7.559512 3.806405 5.871535 5.230028 7.324715 7.486047 2.453552 6.988633 8.935157 8.871640 9.521929 7.180078 2.825795 1.411432 7.472098 7.865802 2.446747 0.000000 4.597632 8.376245 4.696024 6.015686 4.849585 7.612631 6.716527 5.878552 3.805854 7.343559 5.239556 8.996802 6.994633 2.453283 7.416413 9.489654 8.802155 10.134865 7.864909 7.478190 1.411353 2.826095 9.031445 8.697102 0.000000 4.599269 8.375966 4.692112 6.015379 4.848347 7.610529 6.713599 5.879629 3.805830 7.342714 5.236709 8.994399 6.996462 2.453277 7.412576 9.486451 8.798317 10.133019 7.476300 7.870744 2.826092 1.411350 8.696202 9.037181 2.446973 0.000000 5.103996 5.017691 9.007442 5.396594 6.596455 7.220019 8.132054 4.313356 6.439095 5.719779 7.924821 7.951772 2.835736 7.550804 9.515647 9.362849 10.068159 7.546918 2.448627 2.448637 8.220257 8.223329 1.413937 1.413940 9.407874 9.410539 0.000000 5.115683 8.994101 5.078650 6.597562 5.387229 8.182815 7.231096 6.448287 4.312491 7.942414 5.725391 9.572261 7.560617 2.835092 7.876169 10.026234 9.281876 10.742456 8.226392 8.230550 2.448474 2.448474 9.409168 9.412780 1.413908 1.413908 9.952181 0.000000 6.331573 5.858228 2.399498 4.880607 4.070243 3.454572 2.154033 6.179941 5.164806 4.709718 2.615113 3.954221 7.534005 5.657945 1.094297 3.440919 2.191867 5.469199 8.299010 8.297315 6.140754 6.135690 9.631950 9.630496 6.993889 6.989464 10.236047 7.384094 0.000000 8.187892 5.019217 6.127150 5.960525 6.247667 3.442222 3.910177 7.267111 7.638697 4.718775 5.417028 2.166955 8.049878 8.746245 3.425748 1.096169 2.171606 2.671782 8.591127 8.586571 9.402026 9.398321 9.566614 9.562545 10.575541 10.572261 10.019668 11.117299 4.349147 0.000000 8.156692 6.247918 4.849281 6.233765 5.925447 3.948053 3.439199 7.624795 7.222762 5.454561 4.655139 3.462597 8.752716 7.979989 2.175864 2.176338 1.095158 4.689603 9.419603 9.416388 8.507587 8.502793 10.611443 10.608604 9.459797 9.455506 11.161464 9.902256 2.539471 2.498859 0.000000 6.614987 2.490070 6.612187 4.451705 5.454182 2.939896 4.288900 5.346570 6.658148 3.026160 5.452796 2.181037 5.598585 8.058599 4.913218 3.264061 4.506441 1.103508 5.806545 6.159144 8.952597 8.708172 6.525552 6.840881 10.292397 10.080770 7.011220 10.804461 5.987197 3.456589 5.388574 0.000000 7.857200 3.836904 7.070589 5.595716 6.382406 3.500376 4.641214 6.661152 7.700809 4.132756 6.045699 2.160679 7.051921 9.030407 4.821502 2.563940 3.974831 1.104178 7.451790 7.446388 9.768259 9.765675 8.179922 8.175028 11.080296 11.078026 8.520801 11.683131 5.896070 2.246361 4.625382 1.799033 0.000000 6.615748 2.490572 6.612460 4.452313 5.454726 2.940138 4.289062 5.347327 6.658796 3.026619 5.453139 2.181007 5.599511 8.059223 4.913172 3.263761 4.506196 1.103517 6.165623 5.801657 8.710424 8.951614 6.846861 6.521410 10.082785 10.291617 7.012295 10.805065 5.987164 3.456135 5.388237 1.750400 1.799026 0.000000 3.395687 3.933843 6.703060 3.550325 4.490159 5.422883 6.054906 2.723766 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7.450971 5.526917 2.178542 6.295694 8.071585 7.584101 8.472431 5.796099 6.653775 3.441425 1.095319 7.084838 7.801357 3.921381 2.178611 7.991762 3.441907 6.120272 9.130316 8.353109 8.268758 9.429741 8.717057 5.228204 6.802436 4.344499 0.000000 5.401054 5.349607 9.106236 5.668533 6.789408 7.400324 8.267172 4.683854 6.642229 5.981283 8.060392 8.116460 3.444019 7.706327 9.610699 9.481647 10.158567 7.747465 2.174010 3.921195 8.668026 8.033184 1.095391 3.440616 9.787354 9.230500 2.180116 10.043597 10.309402 10.131139 11.229394 6.973453 8.694209 7.500283 2.505467 5.016514 8.692687 7.534012 0.000000 5.404087 5.342821 9.106232 5.666698 6.789334 7.395627 8.264088 4.683913 6.644578 5.976569 8.059431 8.110221 3.444005 7.710332 9.607337 9.475635 10.153827 7.739570 3.921180 2.174006 8.034905 8.675272 3.440613 1.095391 9.233611 9.795256 2.180114 10.049614 10.306996 10.124317 11.224634 7.491246 8.686031 6.965863 5.016502 2.505465 7.532523 8.701436 4.347791 0.000000 5.412489 9.093828 5.405146 6.791000 5.660151 8.316423 7.410556 6.651612 4.683475 8.077829 5.986311 9.666678 7.716645 3.443818 8.043359 10.118869 9.403972 10.805311 8.674640 8.041554 2.173945 3.921437 9.789734 9.234021 1.095351 3.440727 10.044908 2.180063 7.583866 11.187703 10.018052 11.037886 11.730802 10.688194 8.699776 7.544333 2.505718 5.016710 10.592979 9.665693 0.000000 5.414962 9.093373 5.399108 6.790520 5.658269 8.313006 7.405842 6.653306 4.683443 8.076467 5.981886 9.662707 7.719590 3.443811 8.037074 10.113534 9.397592 10.802237 8.040939 8.681721 3.921435 2.173942 9.234683 9.797094 3.440727 1.095351 10.049345 2.180063 7.576616 11.182197 10.010854 10.685241 11.726995 11.036188 7.539646 8.709323 5.016709 2.505714 9.664098 10.602594 4.347743 0.000000 6.170806 5.933298 10.101908 6.477527 7.691282 8.215546 9.179835 5.409057 7.521394 6.727257 9.012471 8.863533 3.931436 8.601074 10.552003 10.281837 11.051146 8.337325 3.441352 3.441356 9.242658 9.245907 2.180213 2.180212 10.398605 10.401472 1.095702 10.934366 11.297054 10.882167 12.140589 7.766653 9.258338 7.767740 4.347248 4.347249 8.997579 9.003523 2.512768 2.512759 11.009514 11.014327 0.000000 6.183765 10.088560 5.989411 7.692013 6.467241 9.229350 8.227024 7.531785 5.408167 9.029311 6.731515 10.604246 8.613215 3.930767 8.786737 11.000908 10.191710 11.803076 9.251338 9.255732 3.441111 3.441110 10.402694 10.406578 2.180043 2.180043 10.937267 1.095677 8.215961 12.085977 10.752096 11.876351 12.728560 11.876948 9.006810 9.014859 4.347150 4.347147 11.010921 11.017444 2.512527 2.512526 11.896042 0.000000 C25H16O3 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 0 348.26569999999975 AuxInfo=1/0/N:18,28,27,25,26,23,24,17,16,21,22,19,20,15,12,14,13,7,6,5,4,11,10,9,8,3,2,1/E:(4,5)(6,7)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.1,27.1/rA:44OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s1s4;s1s5;s2s4s6;s3s5s7;s6;s8;s9;s7;s12;s15s16;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23s24;s25s26;s15;s16;s17;s18;s18;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1804941 0.1595782 0.0902462 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= 20100 NPrTT= 104832 LenC2= 16622 LenP2D= 51405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.12D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 297 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1185.95970625585 -1185.29264758470 0.667058671153 -1185.95851169879 -0.665864114087 -1186.24262045282 -0.284108754032 -1186.31311208857 -0.070491635748 -1186.38121721255 -0.068105123980 -1186.38426490592 -0.003047693374 -1186.38536238278 -0.001097476861 -1186.38553041956 -0.000168036783 -1186.38555840884 -0.000027989274 -1186.38555754734 0.000000861499 -1186.38569412268 -0.000136575336 -1186.38570802342 -0.000013900745 -1186.38569211963 0.000015903793 -1186.38570988124 -0.000017761616 -1186.38571067609 -0.000000794850 -1186.38571068428 -0.000000008191 -1186.38571068453 -0.000000000247 -1186.38571068467 -0.000000000138 -1186.38571068470 -0.000000000027 -1186.38571068 20 1.180479539915e+03 -7.412851900477e+03 2.720826308763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 8.36D+02 1.16D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 3.65D+02 4.81D+00. 132 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 8.35D-01 9.01D-02. 132 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 8.62D-04 2.28D-03. 114 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.63D-07 4.35D-05. 24 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 3.54D-11 8.36D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 6.89D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 669 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.907 -12.131 332.723 0.073 -0.036 187.614 666.157 -62.046 627.715 0.225 -0.138 386.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7833.300S Tue Dec 5 18:12:35 2017 -18.84748 -18.75480 -18.75394 -9.99835 -9.99702 -9.98583 -9.98517 -9.93757 -9.93573 -9.93321 -9.93186 -9.93165 -9.93113 -9.93091 -9.92435 -9.92116 -9.91693 -9.91673 -9.91671 -9.91652 -9.91651 -9.91511 -9.91508 -9.91379 -9.91377 -9.91375 -9.91374 -9.88840 -1.03309 -0.94917 -0.94769 -0.80158 -0.79235 -0.78652 -0.77049 -0.73433 -0.71587 -0.70825 -0.69580 -0.68313 -0.68298 -0.66264 -0.63741 -0.61685 -0.59970 -0.57659 -0.57562 -0.55501 -0.55416 -0.54094 -0.52026 -0.50126 -0.49554 -0.48300 -0.47475 -0.45353 -0.43354 -0.43245 -0.42426 -0.42173 -0.41633 -0.41302 -0.40642 -0.39821 -0.39305 -0.38597 -0.38333 -0.38153 -0.37969 -0.37618 -0.36772 -0.36117 -0.35966 -0.34689 -0.34105 -0.33665 -0.33080 -0.32952 -0.32461 -0.31762 -0.31722 -0.31609 -0.31262 -0.31143 -0.30995 -0.26293 -0.24434 -0.23789 -0.23499 -0.23364 -0.23315 -0.23228 -0.22346 -0.20970 -0.20197 -0.12624 -0.09405 -0.05935 -0.04759 -0.04613 -0.04459 -0.04358 -0.03498 0.01123 0.05710 0.06472 0.08089 0.08882 0.09160 0.09400 0.10358 0.10877 0.11560 0.12452 0.12657 0.12702 0.12879 0.13286 0.13694 0.13819 0.13987 0.14029 0.14794 0.15119 0.15142 0.16226 0.16994 0.17986 0.18047 0.18377 0.20120 0.20402 0.20455 0.20883 0.21056 0.21085 0.21689 0.22972 0.23377 0.23467 0.24402 0.25118 0.25326 0.25633 0.26071 0.26705 0.26988 0.27386 0.27679 0.28182 0.28448 0.28912 0.29271 0.29991 0.30708 0.31245 0.31487 0.31945 0.32608 0.33107 0.33148 0.34145 0.34222 0.35185 0.35291 0.35357 0.35579 0.35978 0.36301 0.36333 0.36640 0.36876 0.37172 0.37509 0.37968 0.38256 0.39172 0.39304 0.39494 0.40342 0.40505 0.40594 0.40748 0.41426 0.41758 0.42149 0.42431 0.42976 0.43041 0.44382 0.45203 0.45854 0.46064 0.46635 0.47250 0.47974 0.48673 0.49090 0.49735 0.50112 0.50797 0.51320 0.52883 0.53257 0.54333 0.54379 0.55726 0.57029 0.59066 0.59456 0.59901 0.60150 0.60998 0.61126 0.61285 0.61306 0.62873 0.64393 0.64879 0.65902 0.66450 0.67676 0.68873 0.71017 0.71544 0.72286 0.74356 0.77030 0.77197 0.77383 0.80138 0.80546 0.82879 0.84616 0.84631 0.85764 0.87679 0.89215 0.90261 0.90686 0.91420 0.91666 0.91910 0.92653 0.93726 0.95138 0.96051 0.97167 0.97498 0.98487 1.00636 1.02753 1.04210 1.05557 1.07560 1.08023 1.09222 1.09839 1.10091 1.12092 1.13718 1.14568 1.15232 1.15760 1.15842 1.18118 1.20136 1.21342 1.23190 1.23688 1.24581 1.25189 1.28338 1.30404 1.30770 1.30801 1.36809 1.39099 1.45242 1.48449 1.50374 1.71732 1.72255 1.76922 22.23983 22.39236 22.40653 22.46627 22.52179 22.53256 22.54420 22.54594 22.56930 22.58715 22.60321 22.62031 22.63135 22.64697 22.66003 22.66442 22.66982 22.69329 22.70546 22.71271 22.72184 22.76690 22.77384 22.78340 22.80153 41.49555 41.55385 41.58025 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 O O O C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.215756 -0.187784 -0.187083 0.173990 0.126460 0.168856 0.332196 0.064129 0.088114 -0.282855 -0.269974 0.327141 0.356452 0.353136 -0.417760 -0.418508 -0.237265 -0.780409 -0.368005 -0.368020 -0.369587 -0.369607 -0.225901 -0.225899 -0.223473 -0.223453 -0.233630 -0.232290 0.298050 0.239960 0.239872 0.256247 0.211743 0.256227 0.240184 0.240173 0.240200 0.240180 0.230043 0.230042 0.230342 0.230343 0.231490 0.231688 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 28 O O O C C C C C C C C C C C C C C C C C C C C C C C C C -0.215756 -0.187784 -0.187083 0.173990 0.126460 0.168856 0.332196 0.064129 0.088114 -0.282855 -0.269974 0.327141 0.356452 0.353136 -0.119710 -0.178548 0.002607 -0.056192 -0.127820 -0.127847 -0.129387 -0.129427 0.004141 0.004143 0.006870 0.006890 -0.002140 -0.000602 0.00000 -1.85362101e-01 1.40633805e-01 4.21290556e-04 3.53906927e+02 -1.21305151e+01 3.32722770e+02 7.31756517e-02 -3.60282922e-02 1.87614427e+02 -52.6310 -44.7718 -5.2359 -0.0004 0.0007 0.0008 3.0366 6.9624 29.0725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.6275 -44.7495 28.8566 36.1719 43.8445 54.2252 55.8040 76.2560 138.2995 160.1700 173.2701 200.2196 214.5403 228.3692 232.6565 239.7552 261.7248 303.1990 317.2758 364.9312 369.8324 381.8506 396.8688 398.0780 407.1432 416.0467 461.8600 477.5095 487.9469 506.8620 520.2771 548.2095 563.0246 608.9301 609.4113 648.3122 650.5834 664.1510 693.3002 698.6862 699.6171 713.8472 725.4776 760.2104 760.9920 764.8710 787.7123 814.9568 820.7970 851.6293 852.4694 864.0983 870.9846 920.8717 928.5139 933.6040 949.5583 977.9182 978.2438 986.2957 988.3544 989.7722 997.7692 998.8244 1004.9510 1011.6892 1018.5950 1029.7064 1036.6184 1043.6007 1059.8052 1080.5365 1081.1200 1101.3644 1118.0722 1174.3832 1174.6446 1180.9039 1189.6032 1190.1899 1205.2976 1238.9882 1251.2337 1271.8353 1313.4580 1314.2000 1333.8330 1369.3945 1371.9005 1372.3433 1402.3655 1405.5614 1417.1298 1430.0793 1430.7293 1442.2507 1451.0737 1467.5477 1472.3004 1478.0914 1541.5312 1556.8975 1578.9590 1582.4546 1585.0156 1585.6772 1593.2896 1604.9110 1627.5239 1629.5969 2990.8841 3079.9011 3088.6138 3127.7352 3128.1422 3128.7052 3135.5909 3136.5325 3146.1039 3147.0031 3149.0636 3156.2293 3157.0568 3166.4878 3168.6998 3169.5845 3.9897 3.7038 5.8330 5.7034 5.5758 5.6282 6.3349 5.0291 5.4957 8.3399 5.0052 2.1810 5.5257 4.9041 1.3155 5.6053 5.6330 10.0809 6.8460 5.8988 6.1099 5.1033 2.8025 2.8032 7.3740 7.2900 6.4580 4.7191 5.1372 3.8705 4.3014 4.9197 5.4212 6.4310 6.5480 6.0777 5.7764 6.7841 8.7789 1.8191 1.7951 4.6408 4.8378 3.9944 1.7922 3.3420 3.2114 1.6941 7.8498 1.2480 1.2457 7.8663 4.5942 1.8995 1.4570 2.5784 1.4701 1.3924 1.3919 5.1811 6.2149 5.8473 1.4313 1.3486 4.4766 1.3721 2.0473 2.4749 2.0454 1.6068 4.5169 1.6039 1.6022 3.7159 2.1784 1.0529 1.0531 1.1963 1.1133 1.1193 4.5108 4.6028 1.9927 4.8946 1.3614 1.3582 5.2697 6.3764 6.8666 6.8972 1.3788 8.2429 2.3653 2.2231 2.2299 2.2994 1.0460 1.2808 2.3163 2.4239 8.3224 9.1999 7.5095 8.2366 5.9535 5.9734 8.0036 6.8512 7.4069 8.0470 1.0367 1.0954 1.1012 1.0847 1.0877 1.0848 1.0880 1.0880 1.0928 1.0928 1.0916 1.0972 1.0973 1.0984 1.1019 1.1019 0.0065 0.0044 0.0029 0.0044 0.0063 0.0098 0.0116 0.0172 0.0619 0.1261 0.0885 0.0515 0.1499 0.1507 0.0420 0.1898 0.2273 0.5460 0.4060 0.4628 0.4924 0.4384 0.2601 0.2617 0.7202 0.7435 0.8116 0.6340 0.7206 0.5859 0.6860 0.8711 1.0125 1.4050 1.4328 1.5051 1.4405 1.7631 2.4862 0.5232 0.5177 1.3933 1.5002 1.3601 0.6115 1.1520 1.1740 0.6629 3.1159 0.5333 0.5334 3.4606 2.0534 0.9491 0.7401 1.3241 0.7810 0.7845 0.7848 2.9695 3.5769 3.3750 0.8395 0.7927 2.6637 0.8274 1.2515 1.5461 1.2950 1.0311 2.9891 1.1034 1.1034 2.6557 1.6044 0.8556 0.8561 0.9829 0.9283 0.9342 3.8609 4.1630 1.8381 4.6648 1.3838 1.3821 5.5238 7.0450 7.6144 7.6533 1.5976 9.5946 2.7986 2.6787 2.6893 2.8180 1.2976 1.6252 2.9582 3.1201 11.6520 13.1387 11.0307 12.1523 8.8123 8.8492 11.9708 10.3972 11.5596 12.5906 5.4640 6.1222 6.1894 6.2521 6.2707 6.2562 6.3025 6.3063 6.3732 6.3768 6.3780 6.4401 6.4435 6.4889 6.5185 6.5222 0.0562 0.0005 3.0058 0.1317 0.7361 0.2817 1.0393 0.0481 0.0021 1.3672 0.5746 0.8756 0.1201 0.0276 0.2145 0.4434 3.1552 0.8628 0.5751 12.7487 9.1373 1.7406 0.0040 0.0105 0.7785 0.0045 0.1360 0.0240 0.5345 1.7464 18.6687 7.4827 0.6084 0.0093 0.3823 7.4549 1.0384 2.8343 1.8153 17.6314 68.7555 8.6292 8.8991 22.4312 101.6244 17.6243 11.0687 26.4297 53.7410 0.0016 0.1252 33.3771 0.6066 25.4164 4.2933 24.3299 2.6750 0.0006 0.0537 6.4997 2.5965 1.8648 9.6489 1.0208 88.1544 0.8303 8.4897 2.5029 15.5327 9.3868 2.3218 0.0700 17.1877 6.1126 11.8247 0.0009 0.0010 5.5917 4.2783 11.3443 125.9133 112.2957 8.5277 168.5057 0.0146 1.0371 11.7797 7.4825 0.1710 0.4367 25.7192 62.9457 42.6639 1.7324 18.0338 11.1890 12.4784 15.1584 105.4885 9.8214 94.5943 154.8117 51.5379 220.5550 0.2224 1.8322 39.4580 6.7664 90.5041 19.3141 21.9902 6.9764 38.6696 0.3927 10.4109 0.3670 0.8026 0.8720 21.2699 19.2007 14.8872 26.4461 33.7213 23.4512 23.3659 21.1475 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.08 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