Gaussian 09 GINC-KIMIK2070 CBGUSER 000298646 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,14,13,17,18,15,16,11,10,9,8,7,5,6,4,3,12,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s6;s5;s7;s1s2s3;s10;s11s13;s8;s8;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12460.inp" -scrdir="/scratch/" chk=000298646.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 000298646 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 12 38 12 4 5 12 25 6 8 7 10 7 9 11 15 16 17 18 13 26 14 27 14 28 29 19 30 20 31 21 32 22 33 23 34 23 35 24 36 24 37 39 40 1.3808 0.9942 1.2054 1.5312 1.5178 1.5075 1.1241 1.3602 1.4659 1.4252 1.3837 1.4797 1.466 1.388 1.4036 1.4045 1.4047 1.4049 1.4067 1.0887 1.4058 1.0887 1.3963 1.0892 1.0896 1.3968 1.0942 1.3971 1.0889 1.397 1.0904 1.3968 1.0889 1.3988 1.089 1.3987 1.0887 1.3986 1.089 1.3988 1.0887 1.0883 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 12 3 3 6 3 3 7 4 4 7 5 5 6 4 4 15 6 6 17 5 5 13 7 7 14 1 1 2 10 10 14 11 11 13 8 8 19 8 8 20 9 9 21 9 9 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 3 3 3 3 3 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 5 12 25 12 25 25 6 8 8 7 10 10 7 9 9 6 11 11 15 16 16 17 18 18 13 26 26 14 27 27 2 3 3 14 28 28 13 29 29 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 23 35 35 24 36 36 24 37 37 20 39 39 22 40 40 112.7547 102.6416 113.7399 109.5739 110.9618 110.2824 109.4678 110.7676 121.0084 128.1608 108.8623 129.7134 121.4228 109.3721 127.4692 123.1585 108.3318 120.2386 131.4277 120.4634 119.627 119.9075 120.0711 120.1641 119.7647 117.952 121.1981 120.8496 118.3396 120.9668 120.6919 119.4693 108.5742 131.9561 120.9297 119.2447 119.8252 121.1142 119.1981 119.6875 119.8677 119.8565 120.2757 119.8725 119.9281 120.1984 119.9408 119.7775 120.2815 119.9434 119.9148 120.1395 120.2183 119.7575 120.0243 120.1765 119.8326 119.9907 120.2122 119.7874 120.0003 120.2086 119.846 119.9453 119.9559 120.0286 120.0154 119.9292 120.035 120.0357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 5 5 12 12 25 25 4 4 12 12 25 25 4 4 5 5 25 25 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 16 16 4 4 15 15 6 6 18 18 6 6 17 17 5 5 26 26 7 7 27 27 10 10 28 28 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 2 3 6 8 6 8 6 8 7 10 7 10 7 10 1 2 1 2 1 2 7 9 7 9 15 16 15 16 6 11 6 11 13 26 13 26 5 11 5 11 17 18 17 18 14 27 14 27 19 30 19 30 20 31 20 31 21 32 21 32 22 33 22 33 14 28 14 28 13 29 13 29 11 29 11 29 23 34 23 34 23 35 23 35 24 36 24 36 24 37 24 37 20 39 20 39 19 39 19 39 22 40 22 40 21 40 21 40 0.6542 -179.1405 -1.5816 -178.9165 -121.5265 61.1386 115.5992 -61.7357 1.0239 -179.422 122.8777 -57.5682 -115.6512 63.9029 -154.512 25.7284 90.3682 -89.3915 -31.5795 148.6608 1.5327 -178.2818 178.6274 -1.1871 -74.5941 105.9264 108.5756 -70.9039 -0.2033 -179.7627 -179.8013 0.6392 -179.7811 0.4269 -0.2756 179.9324 -0.8379 178.6545 178.9862 -1.5214 -52.2056 127.6634 128.0034 -52.1276 -0.54 178.9934 -179.9823 -0.4489 -179.8598 0.0621 -0.3817 179.5402 179.9571 0.3224 0.4747 -179.16 -179.7693 0.3463 0.3611 -179.5233 179.9549 -0.5915 -0.1756 179.278 -0.1614 -179.9538 179.6314 -0.1609 0.1099 179.9551 -179.4248 0.4203 0.2485 -179.5959 -179.9604 0.1952 0.0472 -179.996 -179.8744 0.0825 -0.2333 179.9519 179.4003 -0.4145 -0.2476 179.8846 179.6362 -0.2316 -0.1243 179.8103 -179.5766 0.358 0.195 -179.9404 -179.7618 0.1029 -0.1013 -179.966 179.7131 -0.1515 -0.0525 -179.9464 179.815 -0.0789 0.2391 -179.867 -179.6954 0.1985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13833 LenP2D= 44327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.64D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00583 0.00789 0.01145 0.01378 0.01555 0.01656 0.01744 0.01885 0.01942 0.01950 0.02015 0.02039 0.02049 0.02065 0.02076 0.02078 0.02082 0.02085 0.02102 0.02105 0.02106 0.02112 0.02113 0.02116 0.02119 0.02119 0.02121 0.02130 0.02149 0.02169 0.02190 0.02230 0.02557 0.04166 0.04841 0.05657 0.06957 0.14439 0.15469 0.15884 0.15916 0.15992 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16020 0.16081 0.16112 0.21409 0.21886 0.21994 0.22002 0.22006 0.22016 0.22565 0.22708 0.23519 0.23919 0.24757 0.24841 0.24955 0.25235 0.25800 0.26575 0.28897 0.29972 0.31306 0.31966 0.34049 0.34458 0.34788 0.34864 0.34899 0.34911 0.34925 0.34942 0.34954 0.34963 0.34968 0.34992 0.35013 0.35085 0.35928 0.36111 0.36492 0.37838 0.40071 0.41571 0.41615 0.41679 0.41954 0.42587 0.43384 0.45033 0.45201 0.45418 0.45632 0.45819 0.45931 0.46122 0.46180 0.46452 0.47224 0.48175 0.48527 0.50784 0.52579 0.93518 RFO step: Lambda=-2.88577057D-07. 1 2 3 0.00191526 0.00000174 0.00000000 0.00000118 0.00000051 0.00000051 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 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 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 2.66163 1.88254 2.35669 2.90109 2.89671 2.88910 2.09036 2.62590 2.79877 2.69111 2.64951 2.79892 2.80842 2.67107 2.69294 2.69666 2.68726 2.68738 2.68216 2.06950 2.67478 2.06864 2.67689 2.07030 2.07083 2.66699 2.06623 2.66224 2.06780 2.66531 2.06952 2.66924 2.07134 2.67095 2.07090 2.67439 2.07083 2.67457 2.07063 2.67242 2.07092 2.07056 2.07070 1.90010 1.80566 2.01829 1.93880 1.88467 1.94205 1.87402 1.91296 2.12790 2.23500 1.89163 2.26805 2.12301 1.91040 2.22666 2.14559 1.90298 2.09212 2.28801 2.12612 2.10070 2.05537 2.10112 2.11182 2.06996 2.06550 2.10812 2.10956 2.07235 2.10744 2.10333 2.12697 1.91495 2.24062 2.10250 2.09056 2.09009 2.11062 2.08719 2.08536 2.11240 2.09391 2.07609 2.11423 2.08245 2.08633 2.10599 2.07815 2.09901 2.10659 2.08518 2.09103 2.10242 2.08560 2.09514 2.10106 2.08665 2.09543 2.09963 2.08872 2.09483 2.09774 2.08973 2.09572 2.08085 2.10128 2.10105 2.08637 2.09846 2.09835 0.03218 -3.07361 0.04256 -2.97911 -2.01411 1.24740 2.12780 -0.89388 -0.04356 3.13234 2.10416 -1.00313 -2.12656 1.04934 -2.77494 0.40545 1.49608 -1.60672 -0.59971 2.58067 -0.02621 3.08063 2.98607 -0.19028 -0.68629 2.40632 2.59892 -0.59166 0.03026 -3.10006 3.14096 0.01064 3.11292 -0.02751 0.00957 -3.13086 -0.00268 3.12593 -3.11146 0.01716 -0.87813 2.28959 2.22441 -0.89105 -0.01961 3.10927 3.13612 -0.01818 3.10299 -0.08162 0.00917 3.10774 -3.10376 0.01738 -0.00920 3.11194 -3.12462 0.00852 -0.00854 3.12461 3.13067 -0.04076 0.01475 3.12650 -0.02058 3.12946 3.11985 -0.01330 0.00871 -3.13863 -3.12021 0.01564 0.01165 -3.12420 -3.13838 0.00896 -0.00358 3.13020 -3.10259 0.03119 0.00363 3.13527 -3.11746 0.01417 -0.00084 3.13762 -3.13388 0.00458 -0.01160 3.12907 -3.12326 0.01742 -0.00226 -3.13988 -3.13600 0.00957 0.00224 3.13985 -3.12934 0.00827 0.00421 -3.14021 -3.13424 0.00453 0.00197 -3.13680 -3.13870 0.00572 -0.00006 -0.00001 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00001 -0.00007 0.00002 0.00001 -0.00001 0.00017 -0.00016 0.00001 -0.00001 0.00000 0.00002 -0.00007 0.00004 -0.00001 0.00000 0.00001 0.00017 -0.00017 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00006 0.00009 0.00001 0.00004 0.00000 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-0.00006 0.00023 0.00011 -0.00010 -0.00028 -0.00031 -0.00049 0.00011 -0.00009 0.00031 0.00011 -0.00007 -0.00004 -0.00005 -0.00003 0.00005 0.00013 0.00003 0.00011 -0.00007 -0.00009 0.00008 0.00006 -0.00009 -0.00009 0.00003 0.00004 0.00009 0.00009 0.00012 0.00012 0.00007 0.00001 0.00024 0.00018 -0.00007 -0.00015 0.00012 0.00005 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00007 -0.00004 0.00017 -0.00006 0.00024 0.00001 -0.00017 0.00006 -0.00010 0.00013 0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00006 -0.00005 -0.00016 -0.00002 0.00000 0.00003 -0.00001 0.00012 -0.00006 0.00005 -0.00009 -0.00002 0.00002 -0.00002 -0.00011 0.00000 0.00007 -0.00001 0.00000 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 -0.00007 -0.00019 0.00032 -0.00068 0.00044 0.00018 0.00001 0.00004 -0.00009 0.00007 -0.00010 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 0.00017 -0.00013 -0.00005 0.00009 -0.00006 -0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00012 -0.00003 -0.00010 -0.00003 0.00007 -0.00004 0.00001 0.00001 -0.00003 0.00002 0.00014 -0.00017 0.00003 0.00002 -0.00006 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00010 0.00036 0.00061 0.00095 0.00159 0.00194 0.00124 0.00158 -0.00054 -0.00024 -0.00114 -0.00084 -0.00109 -0.00079 0.00037 0.00065 0.00104 0.00132 0.00080 0.00108 -0.00046 -0.00054 -0.00082 -0.00090 0.00241 0.00211 0.00281 0.00251 0.00030 0.00027 0.00002 -0.00001 -0.00024 -0.00032 0.00009 0.00001 0.00010 0.00014 0.00018 0.00021 0.00020 0.00018 0.00010 0.00009 -0.00004 -0.00004 -0.00007 -0.00008 -0.00049 -0.00081 -0.00020 -0.00051 0.00042 0.00011 0.00014 -0.00017 -0.00007 -0.00009 -0.00006 -0.00008 0.00005 0.00003 0.00004 0.00002 -0.00014 -0.00014 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00010 0.00010 0.00010 0.00010 0.00007 -0.00003 0.00037 0.00028 0.00004 -0.00019 0.00035 0.00012 0.00003 0.00000 0.00005 0.00002 0.00001 0.00002 0.00003 0.00004 0.00012 -0.00005 0.00022 0.00005 -0.00018 -0.00001 0.00006 0.00023 0.00003 0.00001 0.00005 0.00004 -0.00005 -0.00003 -0.00005 -0.00003 2.66147 1.88252 2.35669 2.90111 2.89671 2.88922 2.09030 2.62595 2.79868 2.69109 2.64953 2.79890 2.80832 2.67107 2.69301 2.69666 2.68726 2.68744 2.68214 2.06950 2.67476 2.06864 2.67692 2.07029 2.07084 2.66694 2.06620 2.66224 2.06780 2.66531 2.06955 2.66922 2.07135 2.67100 2.07089 2.67437 2.07083 2.67458 2.07063 2.67243 2.07093 2.07056 2.07069 1.90022 1.80558 2.01810 1.93912 1.88399 1.94248 1.87420 1.91297 2.12794 2.23491 1.89170 2.26795 2.12302 1.91040 2.22667 2.14557 1.90294 2.09211 2.28806 2.12629 2.10056 2.05532 2.10121 2.11176 2.06993 2.06551 2.10808 2.10960 2.07235 2.10743 2.10333 2.12708 1.91492 2.24052 2.10247 2.09063 2.09005 2.11063 2.08720 2.08534 2.11242 2.09405 2.07592 2.11426 2.08247 2.08627 2.10600 2.07816 2.09899 2.10661 2.08518 2.09102 2.10242 2.08563 2.09511 2.10106 2.08663 2.09545 2.09965 2.08869 2.09484 2.09775 2.08971 2.09572 2.08084 2.10127 2.10106 2.08635 2.09847 2.09836 0.03228 -3.07324 0.04317 -2.97816 -2.01251 1.24934 2.12904 -0.89229 -0.04409 3.13211 2.10302 -1.00397 -2.12765 1.04855 -2.77456 0.40610 1.49712 -1.60540 -0.59891 2.58175 -0.02666 3.08009 2.98525 -0.19118 -0.68388 2.40843 2.60173 -0.58914 0.03055 -3.09979 3.14098 0.01064 3.11268 -0.02783 0.00967 -3.13084 -0.00258 3.12607 -3.11128 0.01737 -0.87794 2.28977 2.22451 -0.89096 -0.01965 3.10922 3.13605 -0.01826 3.10250 -0.08243 0.00897 3.10723 -3.10334 0.01750 -0.00906 3.11177 -3.12470 0.00843 -0.00860 3.12452 3.13072 -0.04073 0.01479 3.12652 -0.02071 3.12932 3.11980 -0.01336 0.00870 -3.13864 -3.12021 0.01564 0.01175 -3.12410 -3.13828 0.00905 -0.00352 3.13016 -3.10221 0.03147 0.00368 3.13508 -3.11711 0.01429 -0.00081 3.13762 -3.13384 0.00460 -0.01159 3.12909 -3.12322 0.01746 -0.00214 -3.13993 -3.13578 0.00962 0.00206 3.13985 -3.12929 0.00850 0.00423 -3.14020 -3.13419 0.00457 0.00193 -3.13683 -3.13875 0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000028 0.009785 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.322812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 12 38 12 4 5 12 25 6 8 7 10 7 9 11 15 16 17 18 13 26 14 27 14 28 29 19 30 20 31 21 32 22 33 23 34 23 35 24 36 24 37 39 40 1.4085 0.9962 1.2471 1.5352 1.5329 1.5288 1.1062 1.3896 1.481 1.4241 1.4021 1.4811 1.4862 1.4135 1.425 1.427 1.422 1.4221 1.4193 1.0951 1.4154 1.0947 1.4165 1.0956 1.0958 1.4113 1.0934 1.4088 1.0942 1.4104 1.0951 1.4125 1.0961 1.4134 1.0959 1.4152 1.0958 1.4153 1.0957 1.4142 1.0959 1.0957 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 4 5 5 12 3 3 6 3 3 7 4 4 7 5 5 6 4 4 15 6 6 17 5 5 13 7 7 14 1 1 2 10 10 14 11 11 13 8 8 19 8 8 20 9 9 21 9 9 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 1 3 3 3 3 3 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 5 12 25 12 25 25 6 8 8 7 10 10 7 9 9 6 11 11 15 16 16 17 18 18 13 26 26 14 27 27 2 3 3 14 28 28 13 29 29 19 30 30 20 31 31 21 32 32 22 33 33 23 34 34 23 35 35 24 36 36 24 37 37 20 39 39 22 40 40 108.868 103.4565 115.6392 111.0853 107.9838 111.2711 107.3735 109.6048 121.9199 128.0563 108.3821 129.9496 121.6395 109.4577 127.5783 122.9332 109.0328 119.8699 131.0933 121.8178 120.3612 117.7641 120.3851 120.9985 118.5999 118.3446 120.7862 120.8692 118.7367 120.7473 120.512 121.8662 109.7186 128.3778 120.4644 119.7803 119.7535 120.9296 119.587 119.4826 121.0316 119.9724 118.9511 121.1364 119.3154 119.5379 120.6644 119.0692 120.2647 120.6987 119.4719 119.8074 120.4597 119.4964 120.0424 120.3818 119.5565 120.0592 120.3 119.6749 120.0248 120.1919 119.7324 120.0757 119.2242 120.3944 120.381 119.5403 120.2329 120.2266 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 5 5 12 12 25 25 4 4 12 12 25 25 4 4 5 5 25 25 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 4 4 16 16 4 4 15 15 6 6 18 18 6 6 17 17 5 5 26 26 7 7 27 27 10 10 28 28 8 8 30 30 8 8 31 31 9 9 32 32 9 9 33 33 15 15 34 34 16 16 35 35 17 17 36 36 18 18 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 12 12 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 2 3 6 8 6 8 6 8 7 10 7 10 7 10 1 2 1 2 1 2 7 9 7 9 15 16 15 16 6 11 6 11 13 26 13 26 5 11 5 11 17 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 296.2341999999998 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0.90259 0.87492 0.12140 0.16123 0.19978 1.17435 0.81394 0.75105 0.55139 0.87204 0.88103 0.87902 0.20199 0.09559 0.21880 1.17438 0.81409 0.75423 0.51877 0.89901 0.81086 0.91262 0.02911 0.22348 0.11333 1.17438 0.81411 0.75544 0.50966 0.90332 0.80730 0.91152 0.09128 0.15331 0.10545 1.17438 0.81410 0.75491 0.51615 0.86320 0.88206 0.87732 0.18156 0.02405 0.14813 1.17438 0.81411 0.75424 0.51603 0.85340 0.89440 0.87560 0.07378 0.16237 0.12417 1.17439 0.81413 0.75503 0.52548 0.91288 0.81200 0.89566 0.15869 0.19297 0.00476 1.17439 0.81413 0.75491 0.52703 0.86199 0.89517 0.86366 0.16053 0.13952 0.05677 0.49443 0.20590 0.51722 0.21528 0.51804 0.21254 0.51892 0.25056 0.51893 0.25095 0.51157 0.19376 0.51852 0.23437 0.51742 0.22338 0.51946 0.21986 0.51953 0.24805 0.51959 0.25053 0.51928 0.24936 0.51977 0.24965 0.47243 0.15344 0.51970 0.24917 0.51961 0.24784 0.1098 -0.1648 1.0703 1.0884 -122.8654 -122.8889 -138.5710 -3.2788 1.6413 4.1775 5.2430 5.2195 -10.4625 -3.2788 1.6413 4.1775 34.7198 -1.7834 8.8610 14.6472 -17.4189 -7.4580 -21.8085 2.3246 -9.3595 10.0279 -4648.0319 -3854.8114 -733.4523 58.1757 -81.2631 -215.0633 20.1894 -91.1622 -184.7734 -1290.5462 -965.3957 -813.5053 -43.5324 -51.0246 -4.8169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,19,20,14,13,17,18,15,16,11,10,9,8,7,5,6,4,3,12,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s6;s5;s7;s1s2s3;s10;s11s13;s8;s8;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322438 0.000000 2.402962 2.502013 0.000000 3.770904 3.031485 1.535188 0.000000 3.119659 3.300327 1.532875 2.408681 0.000000 4.688590 3.818712 2.391493 1.389568 2.365883 0.000000 4.398513 3.960691 2.398850 2.344311 1.424075 1.481125 0.000000 4.446864 3.609678 2.637166 1.481045 3.828448 2.581018 3.787525 0.000000 6.115763 4.947620 3.844571 2.580377 3.782426 1.486153 2.606870 3.216597 0.000000 3.281426 4.026156 2.659982 3.792122 1.402058 3.702843 2.467491 5.171886 5.039283 0.000000 5.490080 5.089515 3.741763 3.727855 2.455777 2.635093 1.413468 5.133446 3.223351 2.863715 0.000000 1.408472 1.247105 1.528843 2.593324 2.476730 3.500344 3.458499 3.355296 4.852413 3.166891 4.669424 0.000000 4.642753 5.145300 3.903945 4.763193 2.422783 4.283540 2.823216 6.217946 5.372449 1.419337 2.463972 4.456994 0.000000 5.575865 5.585197 4.316328 4.733551 2.803334 3.868675 2.434158 6.197884 4.626330 2.461674 1.415432 5.062993 1.416547 0.000000 4.204380 3.345802 3.160578 2.539627 4.594727 3.804485 4.853827 1.425045 4.506660 5.811173 6.241785 3.281487 7.009004 7.184978 0.000000 5.797006 5.014021 3.831231 2.523165 4.815398 3.135877 4.491160 1.427012 3.225029 6.177188 5.690591 4.749448 7.087095 6.879237 2.441661 0.000000 6.655529 5.059763 4.594062 3.211251 4.783173 2.523639 3.737481 3.418240 1.422035 6.070540 4.366501 5.284049 6.470916 5.745865 4.455937 3.373128 0.000000 7.193827 6.256645 4.850667 3.723827 4.517225 2.531395 3.204606 4.349620 1.422103 5.610028 3.343216 6.030921 5.673963 4.704737 5.725734 4.043550 2.445537 0.000000 5.396253 4.603429 4.525825 3.833124 5.970827 5.015061 6.174941 2.469032 5.480747 7.184817 7.547777 4.615395 8.391382 8.542912 1.411311 2.817866 5.243703 6.613617 0.000000 6.709902 5.925884 5.015581 3.821059 6.140498 4.527704 5.892597 2.469839 4.485998 7.482013 7.097167 5.750656 8.454768 8.285638 2.819862 1.408796 4.360791 5.225239 2.440039 0.000000 8.064735 6.407969 5.987166 4.577576 6.103357 3.820415 4.943342 4.623597 2.461156 7.349941 5.329654 6.688964 7.609360 6.720646 5.620578 4.260766 1.410422 2.822350 6.194558 4.993797 0.000000 8.516396 7.391845 6.187895 4.951397 5.900540 3.827826 4.557880 5.347773 2.463438 6.978425 4.535248 7.295363 6.949440 5.861425 6.670902 4.805836 2.824194 1.412500 7.387624 5.759674 2.444728 0.000000 6.549789 5.765825 5.307841 4.342829 6.639590 5.317349 6.621876 2.862442 5.481825 7.930090 7.926974 5.705572 9.043143 9.037792 2.451923 2.450370 5.211810 6.412317 1.413407 1.415229 5.926799 7.001893 0.000000 8.903926 7.461914 6.673112 5.303325 6.581536 4.335781 5.283749 5.467362 2.849740 7.749874 5.406972 7.582673 7.824903 6.777575 6.631608 4.904249 2.450857 2.450342 7.208769 5.660757 1.415322 1.414183 6.789229 0.000000 2.451686 3.279181 1.106170 2.191411 2.191711 3.156619 3.168397 2.897921 4.558090 3.024584 4.448781 2.137974 4.334264 4.901544 3.299328 3.942816 5.385810 5.421082 4.508585 4.997341 6.741586 6.770611 5.241525 7.345924 0.000000 2.764753 4.091348 2.956308 4.344193 2.176436 4.540146 3.460960 5.585727 5.953315 1.095134 3.958768 3.130470 2.192911 3.457771 6.004982 6.684865 6.922820 6.601176 7.338041 7.902076 8.251419 7.987062 8.197327 8.726346 3.068363 0.000000 6.468768 5.817509 4.582684 4.251546 3.453620 2.951925 2.185937 5.530515 3.002347 3.958169 1.094676 5.531153 3.455944 2.185206 6.730819 5.883185 4.072572 2.796670 7.962204 7.258447 4.788800 3.770892 8.200716 4.670627 5.315935 5.053124 0.000000 5.179653 5.921862 4.824705 5.804819 3.418429 5.377541 3.918696 7.242420 6.457505 2.181600 3.451438 5.227546 1.095554 2.178800 7.965090 8.137443 7.549086 6.703195 9.346372 9.491644 8.668943 7.948542 10.044003 8.853020 5.151819 2.525418 4.354316 0.000000 6.606875 6.585985 5.410611 5.763684 3.899096 4.792326 3.428584 7.214244 5.343527 3.449433 2.176234 6.123869 2.176104 1.095839 8.238694 7.819600 6.431576 5.216628 9.587504 9.228085 7.258531 6.214188 10.038279 7.170083 5.984775 4.357781 2.512348 2.499580 0.000000 3.398229 2.494131 2.927830 2.771110 4.381748 4.066669 4.869567 2.187037 4.972040 5.455150 6.249400 2.553786 6.715484 7.044195 1.093404 3.439622 4.939717 6.269520 2.163626 3.912685 6.191288 7.296019 3.433571 7.268165 3.154107 5.519161 6.850441 7.603437 8.112016 0.000000 6.296414 5.573797 4.089799 2.730696 4.761585 2.870914 4.189730 2.182375 2.676487 6.103015 5.217330 5.232790 6.836047 6.460530 3.435777 1.094231 3.091099 3.176194 3.911881 2.168412 3.843228 3.908516 3.437700 4.202848 4.235003 6.739652 5.276940 7.896155 7.320851 4.350485 0.000000 6.131239 4.311998 4.324896 3.014450 4.742136 2.725283 3.946240 3.071942 2.175968 6.039138 4.765136 4.728996 6.601209 6.057457 3.823213 3.341713 1.095145 3.436230 4.619657 4.229311 2.178438 3.919305 4.801244 3.444256 5.172167 6.781042 4.661463 7.665661 6.827385 4.186085 3.415321 0.000000 7.136668 6.538925 4.801722 3.924549 4.267682 2.745812 3.019503 4.712437 2.181202 5.205582 2.978299 6.120401 5.160048 4.196019 6.122332 4.455721 3.439867 1.096105 7.072204 5.690476 3.918341 2.176196 6.899128 3.441595 5.237698 6.199956 2.517496 6.135118 4.665185 6.629517 3.532351 4.342629 0.000000 5.620933 4.884516 5.193969 4.709229 6.687031 5.944866 7.023627 3.455738 6.473902 7.814264 8.410183 5.003181 9.080506 9.335223 2.171576 3.913700 6.163940 7.657352 1.095872 3.436145 7.103952 8.429989 2.179347 8.189067 5.142224 7.849546 8.876355 9.987640 10.395308 2.480340 5.007739 5.433328 8.123724 0.000000 7.737865 6.977718 5.939095 4.691805 6.953588 5.203604 6.577804 3.456927 4.929888 8.293567 7.680650 6.781000 9.182810 8.912378 3.915638 2.169938 4.793854 5.422384 3.435915 1.095837 5.163204 5.746012 2.181139 5.629357 5.886813 8.767022 7.729748 10.226380 9.799002 5.008520 2.488844 4.844183 5.882027 4.346440 0.000000 8.626530 6.784202 6.699057 5.289033 6.930242 4.694752 5.846730 5.159356 3.450215 8.185032 6.271564 7.226329 8.490798 7.637365 5.950484 4.813185 2.172589 3.918050 6.370844 5.324506 1.095729 3.439221 6.093037 2.180764 7.479533 9.045032 5.748506 9.543492 8.172463 6.497285 4.572305 2.504854 5.014060 7.182493 5.472070 0.000000 9.365920 8.376921 7.014603 5.855343 6.610730 4.704836 5.261358 6.278097 3.452707 7.585758 5.042551 8.203112 7.419155 6.256815 7.636261 5.647525 3.920062 2.175206 8.326374 6.550874 3.439898 1.095885 7.858295 2.180414 7.523574 8.613259 4.193836 8.356733 6.467400 8.286655 4.663790 5.015173 2.500918 9.388158 6.415343 4.348052 0.000000 0.996198 2.392077 3.273164 4.528462 3.928026 5.433944 5.152495 5.117743 6.809169 3.978541 6.181291 1.970713 5.247013 6.208132 4.681004 6.512364 7.212406 7.956132 5.791928 7.349620 8.607023 9.241361 7.050066 9.534379 3.421639 3.395497 7.142717 5.688070 7.194725 3.727905 7.083487 6.581028 7.967092 5.857104 8.410247 9.081279 10.128998 0.000000 7.489155 6.731894 6.374315 5.438454 7.725619 6.394085 7.712327 3.958135 6.475357 9.003112 9.007775 6.711269 10.130117 10.128236 3.445618 3.443915 6.117612 7.345278 2.182968 2.184468 6.687863 7.822039 1.095693 7.525518 6.253972 9.236407 9.253333 11.124602 11.124492 4.336744 4.342358 5.709679 7.852098 2.516430 2.518287 6.744186 8.639577 7.939703 0.000000 9.985153 8.485130 7.764756 6.379675 7.667915 5.431535 6.353441 6.459472 3.945504 8.815792 6.388380 8.652881 8.832078 7.726632 7.575853 5.798014 3.443856 3.443922 8.044199 6.398488 2.183026 2.181932 7.521501 1.095765 8.428776 9.804536 5.573796 9.839305 8.033284 8.243063 5.100961 4.350120 4.347009 9.002245 6.232347 2.515338 2.515015 10.599569 8.160572 0.000000 0.2771459 0.2388550 0.1427257 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= 265 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13782 LenP2D= 44025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.700558812915 -996.754115578169 -0.053556765253 -996.947889367655 -0.193773789487 -996.247265034916 0.700624332739 -997.008195418871 -0.760930383954 -997.069267904211 -0.061072485340 -997.070347405821 -0.001079501610 -997.070500615726 -0.000153209905 -997.070527251522 -0.000026635796 -997.070533287202 -0.000006035681 -997.070498299249 0.000034987954 -997.070507126609 -0.000008827360 -997.070504088659 0.000003037951 -997.070507436592 -0.000003347933 -997.070507569373 -0.000000132781 -997.070507570141 -0.000000000769 -997.070507570360 -0.000000000219 -997.070507570345 0.000000000015 -997.070507570 18 9.931411163556e+02 -6.119664809655e+03 2.230275794607e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31902270e-02 -6.48350221e-02 4.21076239e-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 8 8 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 0.017455339 -0.017573958 0.019572157 -0.024551526 0.011663475 -0.064629631 -0.008925058 0.006733200 0.009118421 0.006370115 -0.012400778 -0.001145244 -0.007370313 0.002906305 0.000474148 0.010786794 0.009849596 0.002219332 -0.008976267 -0.015583693 0.001868521 0.004245547 0.005310836 0.001748487 0.002985622 -0.007518620 -0.000318138 0.005660351 -0.006224952 0.000302370 0.001783003 0.011603343 -0.000484145 0.017985821 -0.011314791 0.046993143 0.012238480 -0.004007458 0.001429748 0.002352105 0.011713106 -0.000727285 0.003856055 -0.004017106 -0.010416959 -0.000940632 0.002469645 0.005395584 -0.002784197 -0.004287000 -0.004950166 0.004499320 0.002838167 0.003523193 -0.003028949 -0.005098324 -0.007708436 -0.006425241 0.000792360 0.008302953 -0.006608911 -0.001178880 -0.007913047 0.000419204 0.007606133 0.007279989 -0.009725452 -0.005056770 -0.000259134 -0.007015653 0.008032326 -0.000953413 0.000883774 0.001735943 -0.011028048 0.001838463 -0.004021573 0.000418569 -0.001540276 0.003818820 -0.000488535 0.004531974 0.000379396 0.000424435 0.002933986 0.003232454 -0.000043934 -0.000451724 0.000772312 0.000428065 0.001976490 0.002469120 0.003301828 0.000693271 -0.001938823 -0.001827507 0.002906066 -0.000496863 0.003461241 -0.001464674 -0.002196623 -0.003912675 -0.003173593 0.000264785 0.003828562 -0.003104905 0.000114988 -0.003439103 -0.000049096 0.003716365 0.003337731 -0.002119344 0.003168284 -0.002714484 -0.004766221 -0.002300982 -0.000031288 -0.003379749 0.004026235 -0.000437307 0.064629631 0.009818698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.084085593364 -997.084180018411 -0.000094425048 -997.084182300038 -0.000002281627 -997.084090112561 0.000092187478 -997.084096551033 -0.000006438472 -997.084090050339 0.000006500693 -997.084098718631 -0.000008668291 -997.084098939072 -0.000000220441 -997.084098940583 -0.000000001512 -997.084098941470 -0.000000000887 -997.084098941490 -0.000000000020 -997.084098941531 -0.000000000040 -997.084098942 12 9.919958027808e+02 -6.076796361429e+03 2.209429004708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -18.819138 -18.775615 -10.049203 -9.938584 -9.922989 -9.921302 -9.921287 -9.920852 -9.919908 -9.917460 -9.909976 -9.909761 -9.909398 -9.909213 -9.908911 -9.908760 -9.907803 -9.907441 -9.906152 -9.905953 -9.905557 -9.905072 -9.903558 -9.903413 -1.025087 -0.945709 -0.817279 -0.779860 -0.776835 -0.751436 -0.714806 -0.691779 -0.678577 -0.675832 -0.673046 -0.658723 -0.639786 -0.585533 -0.568028 -0.550463 -0.546776 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22.583376 22.590420 22.619206 22.647218 22.677153 22.678432 22.691539 22.697824 22.713249 22.730428 22.779481 22.786211 22.792765 22.825106 41.462200 41.540768 29.115905 29.116593 15.957043 15.954471 15.953401 15.952350 15.952789 15.953541 15.953978 15.952101 15.954229 15.955558 15.955782 15.956067 15.956271 15.954514 15.955734 15.954303 15.955718 15.954314 15.955599 15.955621 15.954051 15.954066 2.509323 2.858446 1.462410 1.484737 1.491040 1.501801 1.566178 1.595507 1.625007 1.620684 1.613122 1.678508 1.665992 1.719509 1.509100 1.436101 1.629779 1.453431 1.534208 1.578032 1.263833 1.103973 1.422292 1.098613 1.322440 1.476390 1.422695 2.062799 1.413491 1.385383 1.419256 1.351308 1.339657 1.308432 1.217712 1.257117 1.413520 1.695801 1.858162 1.424564 1.117878 1.160517 1.023934 1.339921 1.521774 1.374373 1.446486 1.465381 1.536089 2.242199 1.177427 2.158314 1.167388 1.151031 1.180436 1.404819 1.203692 1.301890 1.452173 2.149648 1.379442 1.381811 1.575534 1.448037 1.516956 1.611336 1.548274 1.293815 1.593239 1.469035 1.451201 1.333351 1.641341 1.603849 1.155279 1.246241 1.158822 1.295947 1.213280 1.254290 1.233234 1.236930 1.255500 1.439634 1.581059 1.718228 1.672150 1.533541 1.253673 1.472215 1.100230 1.105244 1.309460 1.429411 1.268888 1.176587 1.246550 1.202680 1.351641 1.343966 1.378143 1.441444 1.620756 1.384767 1.597280 1.334930 1.574685 1.645324 1.771463 1.834510 1.542630 1.547871 1.330155 1.573006 1.863951 1.611207 1.588949 1.934267 1.688242 1.760397 1.535370 1.737324 1.541942 1.620295 1.870946 1.916269 1.462261 1.715215 1.787639 1.780265 1.754901 1.824079 1.803206 2.087828 1.797878 1.875146 1.852786 2.240584 2.187208 2.345879 1.847428 1.993880 2.124202 2.134338 2.024421 2.154024 2.122922 2.005121 1.932691 2.168165 1.974132 2.066349 2.220392 1.984531 2.170873 1.963487 2.222711 2.277733 2.132993 2.042848 2.214226 2.672285 3.190181 2.753263 2.687923 2.099030 2.203989 2.449930 2.329220 2.089948 2.357984 2.242261 2.536987 2.760720 2.479411 2.460975 2.509909 2.660288 2.492502 2.643432 2.541841 2.673769 2.679194 2.515354 2.788139 2.881055 2.878810 2.849138 2.887087 2.766485 2.818049 2.910343 2.874609 2.869164 2.898915 2.956129 2.954176 2.982408 2.831160 2.970456 2.896934 2.790693 2.675673 2.767592 2.644086 2.611121 2.695907 2.834307 2.921585 2.730767 2.839279 2.935213 2.995878 3.097380 2.783982 2.798932 2.846510 2.900241 3.038636 2.934999 2.923950 2.952813 4.814389 5.222906 57.411030 57.406734 57.404814 57.398113 57.412024 57.405952 57.406117 57.410997 57.407334 57.403777 57.400618 57.405650 57.401118 57.395718 57.400629 57.403331 57.388099 57.402996 57.382365 57.384289 57.387576 57.392666 105.852267 105.840965 9.919958027808D+02 PT8866.300S 2018-04-18T22:45:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 -0.412098 -0.196636 -0.456631 0.056488 0.254286 0.129634 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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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13238 0.85934 0.95488 0.89382 1.16935 1.10489 1.16640 0.41027 0.34208 0.37603 1.13254 0.85912 0.97871 0.84999 1.11435 1.18437 1.07591 0.38375 0.41567 0.21569 1.17423 0.81390 0.71978 0.69579 0.87640 0.91021 0.88201 0.13723 0.10457 0.17505 1.17437 0.81373 0.74458 0.49935 0.88328 0.90484 0.78884 -0.08021 -0.09553 0.22447 1.17437 0.81372 0.75154 0.43779 0.92163 0.88324 0.78454 -0.08669 -0.15679 0.21958 1.17435 0.81367 0.74820 0.49166 0.89590 0.92192 0.78085 -0.06456 -0.08799 0.24083 1.17437 0.81370 0.75286 0.47215 0.90283 0.92610 0.77498 -0.04044 -0.13399 0.21149 1.17435 0.81379 0.74980 0.48377 0.89413 0.88032 0.82902 -0.10189 -0.04692 0.02603 1.17434 0.81379 0.74967 0.47445 0.85148 0.87536 0.87757 0.02963 -0.03358 -0.12032 1.17436 0.81400 0.74933 0.57366 0.91789 0.94298 0.76252 0.07230 0.17648 0.23175 1.17435 0.81399 0.74988 0.56521 0.91750 0.93877 0.76462 0.04288 0.17895 0.24704 1.17471 0.81382 0.80840 0.26756 0.74353 0.76922 0.89814 0.14065 0.12623 0.09927 1.17441 0.81415 0.75443 0.53040 0.93449 0.90681 0.76056 0.15470 -0.04208 0.24911 1.17442 0.81413 0.75501 0.53094 0.91738 0.92927 0.75474 0.03173 0.08813 0.24848 1.17437 0.81396 0.75102 0.56989 0.92096 0.86894 0.82524 0.10258 0.13907 0.21637 1.17439 0.81392 0.75292 0.56800 0.89730 0.89056 0.82026 0.05836 0.20516 0.21640 1.17440 0.81394 0.75318 0.56461 0.83338 0.89469 0.87826 0.12723 0.15404 0.19391 1.17438 0.81397 0.74989 0.56924 0.85842 0.87223 0.88138 0.20337 0.09449 0.21435 1.17441 0.81410 0.75298 0.53612 0.90014 0.88709 0.81872 0.00718 0.18237 0.17946 1.17441 0.81412 0.75414 0.52686 0.91322 0.87225 0.82119 0.10987 0.05819 0.19025 1.17442 0.81413 0.75494 0.52640 0.85008 0.87313 0.88134 0.18267 0.02992 0.13820 1.17441 0.81413 0.75384 0.53005 0.84029 0.88618 0.87840 0.08954 0.15648 0.11495 1.17442 0.81415 0.75457 0.54363 0.91789 0.87279 0.81026 0.13738 0.08084 0.14179 1.17442 0.81416 0.75482 0.54231 0.84939 0.88795 0.86331 0.16755 0.14405 0.04760 0.50237 0.19476 0.51389 0.21985 0.51524 0.21950 0.51571 0.25671 0.51587 0.25738 0.51771 0.24175 0.51623 0.22706 0.51442 0.22419 0.51608 0.22699 0.51621 0.25933 0.51614 0.25638 0.51578 0.25558 0.51616 0.25669 0.47294 0.15043 0.51598 0.25503 0.51586 0.25465 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 O O 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 -0.409445 -0.210116 -0.489156 0.142279 0.257073 0.085166 0.145945 0.297589 0.307605 -0.415281 -0.393205 0.158461 -0.236974 -0.244224 -0.382399 -0.397279 -0.387644 -0.431711 -0.252553 -0.234503 -0.225228 -0.238283 -0.247702 -0.245559 0.302876 0.266258 0.265261 0.227580 0.226749 0.240539 0.256707 0.261397 0.256932 0.224460 0.227481 0.228636 0.227152 0.376633 0.228989 0.229492 0.00000 7.06538102e-02 -3.20776389e-02 4.34987955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1796 -0.0815 1.1056 1.1231 -120.8614 -120.4812 -142.9057 -4.7936 0.1015 6.9919 7.2214 7.6016 -14.8230 -4.7936 0.1015 6.9919 34.9076 -8.6187 14.0151 3.2991 -13.6579 -2.6436 -7.2451 6.5589 -15.7243 17.0447 -4734.1579 -3981.2758 -783.2867 48.9376 -55.7274 -126.6926 -8.3874 -34.5371 -259.2574 -1330.4202 -1004.8018 -805.1625 -40.3467 -37.2704 -57.2244 0 -997.0840989 8.657E-9 2.042E-5 5.3689044,5.6516118,-11.0205162,-3.5639353,0.0754998,5.198304 C01 [X(C22H16O2)] 0.0706538 -0.0320776 0.434988 @ -0.000039379 0.000045689 -0.000013242 0.000022051 0.000030765 -0.000017627 -0.000009228 -0.000019091 0.000093685 -0.000003227 0.000018980 -0.000034748 -0.000023650 0.000013115 -0.000032184 -0.000021388 0.000010389 0.000039662 0.000010643 0.000004168 -0.000003337 -0.000006519 0.000001415 0.000020083 -0.000003681 -0.000055491 -0.000031716 0.000009498 0.000002553 -0.000000715 0.000001539 -0.000005204 0.000000489 0.000077343 -0.000065479 -0.000004235 0.000008175 -0.000018463 -0.000000142 -0.000006041 0.000008305 -0.000002634 -0.000000232 -0.000052633 0.000011258 0.000029664 0.000028864 -0.000041134 -0.000004506 -0.000006479 0.000017815 -0.000007806 0.000022993 0.000007907 0.000025650 -0.000002024 0.000000101 -0.000018599 -0.000001182 -0.000008400 -0.000005781 0.000004424 -0.000001425 0.000012760 -0.000008513 0.000002038 -0.000010907 0.000006729 0.000023988 -0.000004529 0.000003141 -0.000008882 -0.000000832 -0.000001433 -0.000015730 -0.000002218 -0.000004051 0.000002075 -0.000000993 0.000000100 -0.000001511 0.000000390 0.000004040 0.000002214 0.000002159 -0.000000081 -0.000002788 -0.000054136 0.000011466 -0.000008171 0.000011804 0.000022991 0.000004506 0.000000276 -0.000008021 -0.000009178 0.000006474 0.000002636 0.000002473 -0.000003247 0.000001446 0.000001620 0.000002931 0.000002270 0.000003647 0.000001853 -0.000002314 -0.000003454 0.000002097 0.000002915 -0.000002593 0.000004567 -0.000001078 0.000011867 -0.000002739 0.000001602 0.000001537 -0.000000235 0.000000544 -0.000003118 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,19,20,14,13,17,18,15,16,11,10,9,8,7,5,6,4,3,12,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s6;s5;s7;s1s2s3;s10;s11s13;s8;s8;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000298646 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:24,23,21,22,19,20,14,13,17,18,15,16,11,10,9,8,7,5,6,4,3,12,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s6;s5;s7;s1s2s3;s10;s11s13;s8;s8;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13300.inp" -scrdir="/scratch/" chk=000298646-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 000298646 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 16 16 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 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 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 (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| 0.000184 0.000054 0.101057 0.027300 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.900426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1878.2875132062 272 640 272 82 82 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 40 40 40 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,19,20,14,13,17,18,15,16,11,10,9,8,7,5,6,4,3,12,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s6;s5;s7;s1s2s3;s10;s11s13;s8;s8;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322438 0.000000 2.402961 2.502012 0.000000 3.770904 3.031485 1.535188 0.000000 3.119658 3.300327 1.532875 2.408680 0.000000 4.688590 3.818712 2.391493 1.389567 2.365883 0.000000 4.398512 3.960691 2.398851 2.344311 1.424075 1.481125 0.000000 4.446864 3.609678 2.637166 1.481046 3.828448 2.581018 3.787526 0.000000 6.115762 4.947619 3.844571 2.580377 3.782426 1.486153 2.606870 3.216596 0.000000 3.281425 4.026156 2.659982 3.792122 1.402058 3.702842 2.467491 5.171886 5.039283 0.000000 5.490080 5.089514 3.741763 3.727854 2.455777 2.635093 1.413468 5.133446 3.223351 2.863715 0.000000 1.408472 1.247105 1.528843 2.593324 2.476729 3.500344 3.458499 3.355296 4.852413 3.166890 4.669424 0.000000 4.642753 5.145300 3.903946 4.763192 2.422783 4.283539 2.823215 6.217946 5.372449 1.419337 2.463972 4.456994 0.000000 5.575865 5.585197 4.316329 4.733551 2.803335 3.868675 2.434158 6.197884 4.626330 2.461674 1.415433 5.062993 1.416547 0.000000 4.204381 3.345802 3.160578 2.539627 4.594727 3.804486 4.853827 1.425045 4.506660 5.811173 6.241785 3.281488 7.009005 7.184979 0.000000 5.797006 5.014021 3.831231 2.523165 4.815397 3.135876 4.491160 1.427012 3.225029 6.177187 5.690591 4.749448 7.087094 6.879237 2.441661 0.000000 6.655528 5.059762 4.594062 3.211250 4.783172 2.523638 3.737481 3.418239 1.422034 6.070539 4.366500 5.284048 6.470915 5.745864 4.455937 3.373127 0.000000 7.193827 6.256645 4.850667 3.723827 4.517225 2.531395 3.204606 4.349620 1.422103 5.610027 3.343216 6.030921 5.673963 4.704738 5.725734 4.043550 2.445537 0.000000 5.396252 4.603429 4.525825 3.833124 5.970826 5.015061 6.174941 2.469032 5.480746 7.184816 7.547777 4.615395 8.391381 8.542912 1.411310 2.817866 5.243702 6.613617 0.000000 6.709902 5.925884 5.015581 3.821059 6.140497 4.527703 5.892597 2.469839 4.485998 7.482013 7.097166 5.750655 8.454768 8.285638 2.819862 1.408796 4.360790 5.225238 2.440039 0.000000 8.064735 6.407968 5.987166 4.577576 6.103356 3.820414 4.943342 4.623596 2.461156 7.349940 5.329654 6.688963 7.609359 6.720646 5.620577 4.260766 1.410422 2.822350 6.194557 4.993796 0.000000 8.516395 7.391845 6.187896 4.951397 5.900540 3.827826 4.557880 5.347773 2.463439 6.978425 4.535248 7.295363 6.949440 5.861424 6.670902 4.805836 2.824194 1.412499 7.387624 5.759674 2.444729 0.000000 6.549789 5.765826 5.307841 4.342829 6.639590 5.317349 6.621877 2.862442 5.481825 7.930090 7.926974 5.705573 9.043143 9.037792 2.451924 2.450371 5.211809 6.412316 1.413407 1.415229 5.926799 7.001894 0.000000 8.903925 7.461914 6.673112 5.303325 6.581536 4.335780 5.283749 5.467361 2.849740 7.749873 5.406972 7.582673 7.824902 6.777574 6.631607 4.904248 2.450858 2.450341 7.208768 5.660756 1.415322 1.414183 6.789229 0.000000 2.451685 3.279181 1.106170 2.191411 2.191710 3.156619 3.168397 2.897922 4.558090 3.024584 4.448780 2.137974 4.334263 4.901544 3.299328 3.942816 5.385809 5.421082 4.508585 4.997341 6.741585 6.770612 5.241526 7.345924 0.000000 2.764752 4.091348 2.956308 4.344192 2.176436 4.540147 3.460960 5.585728 5.953315 1.095134 3.958769 3.130469 2.192912 3.457772 6.004982 6.684865 6.922819 6.601176 7.338040 7.902076 8.251418 7.987063 8.197327 8.726345 3.068363 0.000000 6.468767 5.817508 4.582685 4.251546 3.453620 2.951925 2.185936 5.530514 3.002347 3.958168 1.094676 5.531153 3.455943 2.185205 6.730819 5.883184 4.072572 2.796670 7.962203 7.258446 4.788800 3.770892 8.200716 4.670627 5.315934 5.053124 0.000000 5.179652 5.921862 4.824705 5.804819 3.418430 5.377541 3.918695 7.242420 6.457505 2.181600 3.451438 5.227545 1.095554 2.178800 7.965090 8.137443 7.549086 6.703196 9.346372 9.491643 8.668943 7.948541 10.044003 8.853019 5.151819 2.525418 4.354315 0.000000 6.606874 6.585984 5.410612 5.763684 3.899097 4.792326 3.428583 7.214245 5.343527 3.449432 2.176234 6.123869 2.176104 1.095838 8.238695 7.819600 6.431576 5.216629 9.587503 9.228085 7.258531 6.214187 10.038279 7.170083 5.984775 4.357781 2.512348 2.499580 0.000000 3.398229 2.494131 2.927830 2.771110 4.381747 4.066669 4.869568 2.187038 4.972040 5.455149 6.249399 2.553786 6.715484 7.044196 1.093404 3.439623 4.939717 6.269521 2.163626 3.912685 6.191288 7.296020 3.433572 7.268165 3.154107 5.519160 6.850441 7.603437 8.112017 0.000000 6.296414 5.573797 4.089799 2.730697 4.761585 2.870914 4.189730 2.182376 2.676487 6.103014 5.217329 5.232790 6.836047 6.460530 3.435777 1.094232 3.091099 3.176194 3.911881 2.168412 3.843228 3.908516 3.437701 4.202847 4.235004 6.739653 5.276940 7.896155 7.320852 4.350486 0.000000 6.131238 4.311998 4.324897 3.014450 4.742137 2.725284 3.946241 3.071941 2.175968 6.039138 4.765136 4.728996 6.601209 6.057458 3.823212 3.341713 1.095146 3.436230 4.619656 4.229310 2.178438 3.919306 4.801244 3.444257 5.172167 6.781042 4.661464 7.665661 6.827385 4.186085 3.415321 0.000000 7.136668 6.538925 4.801722 3.924549 4.267682 2.745812 3.019503 4.712437 2.181203 5.205582 2.978299 6.120401 5.160047 4.196019 6.122333 4.455720 3.439867 1.096106 7.072203 5.690476 3.918341 2.176196 6.899128 3.441595 5.237698 6.199956 2.517497 6.135118 4.665185 6.629517 3.532351 4.342630 0.000000 5.620933 4.884516 5.193968 4.709229 6.687030 5.944866 7.023628 3.455738 6.473902 7.814263 8.410183 5.003181 9.080506 9.335223 2.171576 3.913701 6.163940 7.657352 1.095872 3.436145 7.103952 8.429990 2.179348 8.189067 5.142224 7.849545 8.876354 9.987639 10.395308 2.480340 5.007740 5.433328 8.123724 0.000000 7.737865 6.977718 5.939096 4.691806 6.953588 5.203605 6.577805 3.456927 4.929888 8.293567 7.680650 6.781001 9.182810 8.912379 3.915638 2.169939 4.793855 5.422384 3.435915 1.095838 5.163204 5.746013 2.181139 5.629357 5.886814 8.767023 7.729749 10.226381 9.799003 5.008521 2.488845 4.844183 5.882027 4.346441 0.000000 8.626530 6.784201 6.699057 5.289033 6.930242 4.694752 5.846730 5.159355 3.450216 8.185032 6.271564 7.226329 8.490798 7.637365 5.950484 4.813185 2.172590 3.918049 6.370844 5.324507 1.095729 3.439221 6.093037 2.180764 7.479533 9.045032 5.748506 9.543492 8.172463 6.497286 4.572305 2.504854 5.014061 7.182493 5.472070 0.000000 9.365920 8.376920 7.014603 5.855343 6.610730 4.704836 5.261358 6.278097 3.452708 7.585758 5.042551 8.203111 7.419155 6.256815 7.636261 5.647524 3.920062 2.175206 8.326374 6.550873 3.439899 1.095885 7.858294 2.180413 7.523574 8.613260 4.193836 8.356733 6.467401 8.286655 4.663790 5.015174 2.500919 9.388158 6.415343 4.348051 0.000000 0.996198 2.392077 3.273163 4.528461 3.928026 5.433943 5.152494 5.117742 6.809169 3.978541 6.181290 1.970713 5.247013 6.208132 4.681004 6.512364 7.212405 7.956131 5.791927 7.349619 8.607022 9.241360 7.050066 9.534378 3.421638 3.395496 7.142716 5.688069 7.194725 3.727904 7.083487 6.581027 7.967092 5.857103 8.410248 9.081279 10.128997 0.000000 7.489154 6.731894 6.374315 5.438454 7.725618 6.394084 7.712328 3.958134 6.475357 9.003111 9.007774 6.711269 10.130117 10.128236 3.445617 3.443916 6.117612 7.345278 2.182968 2.184468 6.687863 7.822039 1.095693 7.525518 6.253971 9.236406 9.253333 11.124602 11.124492 4.336744 4.342358 5.709678 7.852098 2.516429 2.518287 6.744186 8.639577 7.939702 0.000000 9.985152 8.485129 7.764757 6.379676 7.667915 5.431535 6.353442 6.459472 3.945505 8.815792 6.388380 8.652881 8.832078 7.726632 7.575854 5.798014 3.443857 3.443921 8.044199 6.398488 2.183027 2.181932 7.521501 1.095765 8.428777 9.804536 5.573796 9.839305 8.033284 8.243063 5.100961 4.350121 4.347010 9.002245 6.232348 2.515338 2.515015 10.599569 8.160573 0.000000 C22H16O2 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 0 296.2341999999998 AuxInfo=1/0/N:24,23,21,22,19,20,14,13,17,18,15,16,11,10,9,8,7,5,6,4,3,12,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.3,24.1/rA:40OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s4;s6;s5;s7;s1s2s3;s10;s11s13;s8;s8;s9;s9;s15;s16;s17;s18;s19s20;s21s22;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771459 0.2388550 0.1427257 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= 15576 NPrTT= 80752 LenC2= 13782 LenP2D= 44025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 266 266 266 266 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.729231710149 -996.731014853088 -0.001783142940 -996.935269935971 -0.204255082882 -996.361754476553 0.573515459417 -997.038704702586 -0.676950226033 -997.080578673142 -0.041873970556 -997.083844173697 -0.003265500556 -997.083938294478 -0.000094120781 -997.083954579248 -0.000016284770 -997.083960581804 -0.000006002556 -997.084075262002 -0.000114680199 -997.084085528581 -0.000010266579 -997.084081606119 0.000003922462 -997.084085864469 -0.000004258351 -997.084086032511 -0.000000168042 -997.084086033883 -0.000000001372 -997.084086034078 -0.000000000195 -997.084086034099 -0.000000000021 -997.084086034123 -0.000000000025 -997.084086034 19 9.919958806775e+02 -6.076796763785e+03 2.209429283868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 790000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.82D+02 1.45D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.79D+02 2.77D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 8.78D-01 7.64D-02. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.63D-04 1.46D-03. 98 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.35D-07 2.45D-05. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.03D-11 5.02D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.07D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.526 -21.778 303.220 8.852 -12.620 142.865 582.617 -50.036 618.972 31.922 -43.749 286.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7333.500S 2018-04-18T23:16:03.000+02:00 -18.81913 -18.77562 -10.04921 -9.93858 -9.92298 -9.92130 -9.92128 -9.92086 -9.91990 -9.91746 -9.90997 -9.90977 -9.90940 -9.90921 -9.90891 -9.90877 -9.90780 -9.90744 -9.90615 -9.90596 -9.90555 -9.90506 -9.90355 -9.90340 -1.02509 -0.94571 -0.81728 -0.77987 -0.77683 -0.75143 -0.71481 -0.69178 -0.67858 -0.67583 -0.67304 -0.65872 -0.63978 -0.58553 -0.56803 -0.55046 -0.54678 -0.54384 -0.52801 -0.51963 -0.49601 -0.47499 -0.45941 -0.45405 -0.44213 -0.42751 -0.42209 -0.41676 -0.40543 -0.40429 -0.39774 -0.39685 -0.39099 -0.37737 -0.37460 -0.37145 -0.36940 -0.35733 -0.34941 -0.34819 -0.33165 -0.32810 -0.32492 -0.31530 -0.30808 -0.30444 -0.30323 -0.29707 -0.29446 -0.28251 -0.27349 -0.24677 -0.23686 -0.22930 -0.22836 -0.22391 -0.22172 -0.18468 -0.08214 -0.06502 -0.04598 -0.04196 -0.03391 -0.03237 -0.02448 0.01686 0.03077 0.08879 0.09102 0.09482 0.09911 0.10403 0.11192 0.11505 0.12336 0.13012 0.13139 0.13376 0.13827 0.14152 0.14199 0.14784 0.14902 0.15510 0.16007 0.16689 0.17423 0.17826 0.19510 0.20193 0.20647 0.20902 0.21208 0.21813 0.22574 0.22840 0.23117 0.23517 0.24708 0.25854 0.26259 0.26774 0.27462 0.27641 0.28107 0.29066 0.29474 0.29956 0.30629 0.31008 0.31159 0.32533 0.33018 0.33131 0.34147 0.34267 0.35211 0.35535 0.35968 0.36297 0.36386 0.36835 0.36966 0.37337 0.37976 0.38207 0.38667 0.38985 0.39364 0.39868 0.40304 0.40780 0.41127 0.41494 0.41674 0.42796 0.42891 0.43797 0.44291 0.44682 0.45654 0.46079 0.46622 0.47414 0.47554 0.48656 0.49481 0.49833 0.50729 0.51922 0.53029 0.54205 0.54433 0.55069 0.56081 0.56621 0.57209 0.58880 0.59281 0.59899 0.61105 0.61773 0.62288 0.62671 0.63376 0.64205 0.64714 0.66050 0.66718 0.68204 0.69449 0.70116 0.71305 0.71816 0.73430 0.74107 0.75913 0.77839 0.80013 0.81568 0.81848 0.83852 0.86699 0.87593 0.89985 0.90064 0.91856 0.93046 0.93875 0.94679 0.94934 0.96011 0.96427 0.97741 0.98866 1.01029 1.02108 1.03041 1.03878 1.05209 1.06929 1.10442 1.10922 1.12582 1.13917 1.15341 1.17014 1.18633 1.20248 1.22272 1.23449 1.24665 1.26531 1.29373 1.31722 1.32893 1.37460 1.38537 1.45455 1.47054 1.50769 1.51445 1.64231 1.72777 22.26587 22.41992 22.42321 22.45269 22.50994 22.55302 22.55772 22.57431 22.58338 22.59042 22.61921 22.64722 22.67716 22.67843 22.69155 22.69783 22.71325 22.73043 22.77948 22.78622 22.79277 22.82511 41.46220 41.54077 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 O O 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 -0.409446 -0.210086 -0.489054 0.142223 0.257147 0.085182 0.146010 0.297431 0.307664 -0.415255 -0.393123 0.158362 -0.236946 -0.244306 -0.382239 -0.397195 -0.387586 -0.431833 -0.252549 -0.234527 -0.225291 -0.238192 -0.247766 -0.245559 0.302859 0.266248 0.265209 0.227563 0.226787 0.240458 0.256662 0.261303 0.256976 0.224454 0.227481 0.228668 0.227129 0.376629 0.229005 0.229501 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.032817 -0.210086 -0.186195 0.142223 0.257147 0.085182 0.146010 0.297431 0.307664 -0.149007 -0.127914 0.158362 -0.009382 -0.017519 -0.141781 -0.140534 -0.126283 -0.174857 -0.028094 -0.007046 0.003378 -0.011063 -0.018761 -0.016058 0.00000 -7.06865422e-02 4.05877741e-02 -4.34219476e-01 3.15525737e+02 -2.17776738e+01 3.03219957e+02 8.85220880e+00 -1.26198334e+01 1.42865054e+02 -9.5584 -7.0970 -0.0006 -0.0004 0.0002 0.3788 20.9851 35.7454 53.3178 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7378 35.6521 53.3078 58.7659 63.0627 66.4254 94.4260 107.8407 125.7108 187.7363 197.9410 226.5963 250.2332 274.5214 290.8831 299.8391 373.3732 391.0553 401.8328 405.4201 431.2138 477.7742 504.8794 514.4397 542.4458 583.1139 594.2390 610.5687 613.8177 619.0973 633.5451 655.7166 673.9195 694.7262 699.7075 706.1604 736.0381 743.5577 763.4213 768.7847 792.2602 823.0493 848.0563 859.2087 861.0429 888.5408 900.8449 921.9194 929.8314 947.5202 953.3830 976.2820 982.4686 987.8996 987.9858 989.1767 994.3805 997.5426 1013.4701 1024.1945 1027.0621 1032.9537 1062.3146 1081.8166 1088.0666 1098.6959 1158.3145 1169.9598 1172.8631 1173.0016 1175.2375 1191.4499 1195.4591 1201.0258 1212.4474 1257.0900 1284.1594 1305.4390 1317.6792 1323.3862 1353.2037 1370.2539 1371.6802 1401.9097 1431.8379 1434.2793 1446.2893 1459.5419 1476.8655 1489.3693 1568.3353 1578.8234 1585.1127 1595.6257 1607.5154 1610.8278 1614.0041 1663.5662 3020.7253 3122.8637 3124.5002 3127.7008 3130.6884 3135.1361 3139.8013 3142.8816 3151.2534 3152.0232 3152.6739 3163.7350 3164.7216 3165.7942 3175.5766 3505.3487 4.3263 5.5551 5.8501 6.0209 4.3515 5.1313 4.9551 5.0289 6.7119 5.1931 4.7579 5.3003 4.9368 6.0114 5.9086 5.5924 5.7170 4.4795 2.9120 2.8673 3.1374 4.1427 3.6347 3.9998 3.4168 4.1793 4.1420 5.9857 4.9423 2.4503 3.5709 5.1791 5.8776 2.6709 2.0883 1.9740 2.7110 3.3813 1.6704 1.7352 2.7753 4.8489 1.2549 1.4669 2.2973 1.6475 5.0939 1.4653 1.5059 5.5499 1.4278 1.4396 1.3765 1.6652 4.5631 3.1893 1.3641 1.3211 3.4366 2.2712 2.2668 2.0938 2.1564 1.6780 1.7819 1.8525 1.3753 1.2859 1.1182 1.1542 1.4520 1.1453 2.4839 1.1556 1.5433 2.2938 2.0398 1.9262 1.4791 1.5101 3.1304 6.5812 5.0270 6.0777 2.3389 2.3401 2.4477 3.0522 2.2617 2.4905 6.5112 5.8247 6.7634 7.5250 6.4004 6.5441 6.3992 8.6056 1.0825 1.0849 1.0848 1.0852 1.0877 1.0891 1.0898 1.0927 1.0950 1.0940 1.0961 1.0969 1.1003 1.1014 1.0962 1.0640 0.0011 0.0042 0.0098 0.0123 0.0102 0.0133 0.0260 0.0345 0.0625 0.1078 0.1098 0.1603 0.1821 0.2669 0.2946 0.2962 0.4696 0.4036 0.2770 0.2777 0.3437 0.5572 0.5459 0.6237 0.5924 0.8373 0.8618 1.3147 1.0971 0.5533 0.8445 1.3120 1.5728 0.7595 0.6024 0.5800 0.8653 1.1014 0.5736 0.6042 1.0263 1.9353 0.5317 0.6380 1.0035 0.7663 2.4356 0.7338 0.7671 2.9357 0.7646 0.8084 0.7828 0.9575 2.6243 1.8386 0.7947 0.7746 2.0797 1.4037 1.4088 1.3163 1.4338 1.1571 1.2429 1.3175 1.0872 1.0370 0.9062 0.9357 1.1816 0.9579 2.0915 0.9821 1.3367 2.1357 1.9819 1.9340 1.5131 1.5583 3.3774 7.2805 5.5726 7.0377 2.8252 2.8363 3.0165 3.8309 2.9065 3.2549 9.4360 8.5545 10.0124 11.2881 9.7447 10.0046 9.8217 14.0317 5.8194 6.2335 6.2395 6.2549 6.2810 6.3073 6.3301 6.3591 6.4067 6.4039 6.4187 6.4689 6.4927 6.5038 6.5133 7.7027 0.0476 0.2639 0.6584 0.6846 0.1666 1.8441 0.0913 0.3592 0.5234 0.4940 0.2581 0.7107 1.6077 0.2093 1.6655 0.5774 1.2585 0.5412 0.1974 0.1323 2.8823 4.9770 6.2403 11.6287 13.9033 52.8916 43.4333 1.5691 10.2361 33.1391 16.3626 1.8111 2.6819 30.5218 32.7197 59.3478 60.7701 6.2991 9.7584 75.1435 33.3124 6.5841 0.5178 1.7104 0.9726 1.7295 2.0215 1.7291 2.5002 10.6362 2.1802 0.7201 0.8439 0.4340 1.5592 0.1506 1.0249 0.8861 107.4170 60.2714 56.5271 74.7005 41.4408 6.9026 16.6931 1.3796 7.9664 1.7839 0.7175 0.5980 1.0091 0.6474 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