Gaussian 09 GINC-KIMIK2024 CBGUSER 000295375 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:26,22,19,20,23,24,11,12,18,21,13,14,16,17,6,7,8,10,9,15,25,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:45OOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s5;s2;s7;s7;s8;s8;s3s9;s10s13;s10s14;s9;s11;s12;s15;s19s20;s18;s21s23;s2s4s5;s3;s6;s6;s11;s12;s13;s14;s16;s17;s18;s5;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12861.inp" -scrdir="/scratch/" chk=000295375.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 000295375 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 26 26 26 6 8 10 25 15 26 25 9 25 36 7 27 28 11 12 13 14 15 18 16 17 19 29 20 30 16 31 17 32 21 33 34 23 35 22 37 22 38 24 39 40 24 41 42 43 44 45 1.4619 1.3772 1.4056 1.4017 1.3827 1.4478 1.2091 1.4295 1.3906 1.029 1.5041 1.1051 1.1068 1.403 1.4014 1.3993 1.4151 1.43 1.3967 1.3934 1.4083 1.3972 1.0879 1.3976 1.0916 1.4003 1.0854 1.3865 1.0886 1.3917 1.0932 1.0892 1.4024 1.0968 1.3991 1.0888 1.3983 1.0889 1.4035 1.0858 1.0883 1.3922 1.0892 1.0892 1.094 1.094 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 15 9 9 25 1 1 1 7 7 27 6 6 11 1 1 13 5 5 15 2 2 16 7 7 19 7 7 20 8 8 16 8 8 17 3 3 9 10 10 13 10 10 14 9 9 23 11 11 22 12 12 22 15 15 24 19 19 20 18 18 24 21 21 23 2 2 4 3 3 3 43 43 44 1 2 3 5 5 5 6 6 6 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 25 25 25 26 26 26 26 26 26 8 25 26 25 36 36 7 27 28 27 28 28 11 12 12 13 14 14 15 18 18 16 17 17 19 29 29 20 30 30 16 31 31 17 32 32 9 21 21 13 33 33 14 34 34 23 35 35 22 37 37 22 38 38 24 39 39 20 40 40 24 41 41 23 42 42 4 5 5 43 44 45 44 45 45 117.6444 120.1849 117.6496 123.9071 117.058 118.9828 105.0898 108.2254 108.5243 112.7195 111.3698 110.6353 119.221 120.7004 120.0686 125.8042 112.1857 122.0099 117.5614 123.6418 118.7957 124.329 112.5951 122.9696 119.7424 120.4706 119.7869 119.8702 119.5091 120.6172 118.98 121.8501 119.1698 119.0174 119.3207 121.6618 113.0726 125.906 121.0214 118.5506 120.9273 120.5145 118.4692 119.8729 121.6565 119.9571 120.1805 119.8624 120.2376 119.8153 119.9469 120.1494 119.8084 120.0422 119.0426 121.2644 119.6931 119.9302 120.0075 120.0622 120.6688 119.079 120.2523 120.5144 119.2661 120.2194 124.6782 105.475 129.8456 110.2791 110.2726 101.6382 112.0686 111.0493 111.0675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 25 25 10 10 26 26 15 15 15 25 25 36 36 9 9 36 36 1 1 27 27 28 28 6 6 12 12 6 6 11 11 1 1 14 14 1 1 13 13 5 5 18 18 5 5 15 15 2 2 17 17 2 2 16 16 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 3 3 9 9 9 9 35 35 11 11 37 37 12 12 38 38 15 15 39 39 18 18 41 41 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 6 6 6 8 8 10 10 25 25 15 15 26 26 26 9 9 9 9 25 25 25 25 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 7 27 28 13 14 16 17 4 5 9 21 43 44 45 15 18 15 18 2 4 2 4 11 12 11 12 11 12 19 29 19 29 20 30 20 30 16 31 16 31 17 32 17 32 3 21 3 21 23 35 23 35 13 33 13 33 14 34 14 34 22 37 22 37 22 38 22 38 10 33 10 33 10 34 10 34 24 39 24 39 24 41 24 41 20 40 20 40 19 40 19 40 23 42 23 42 21 42 21 42 -178.8935 60.4478 -59.6604 0.8643 -179.3146 33.5308 -150.1295 -5.9486 174.4009 179.8895 -0.1454 -62.0615 62.2349 -179.9043 -176.8096 3.5841 0.5332 -179.0732 177.3702 -2.2554 0.0754 -179.5502 -152.4869 28.6635 -34.8368 146.3136 90.2003 -88.6493 -178.5396 1.5131 0.3174 -179.6299 178.8586 -1.8133 0.0187 179.3468 179.9915 0.1227 0.1869 -179.6819 -179.6013 0.2827 0.2275 -179.8885 0.3588 -179.6083 179.9848 0.0178 179.6244 -0.3813 0.0226 -179.9831 175.7409 -5.258 -0.2306 178.7705 -175.7545 3.8195 0.6427 -179.7833 -0.3536 179.8217 179.5941 -0.2307 -0.3205 179.7297 -179.641 0.4091 -0.1846 -179.1899 179.6878 0.6825 -0.621 179.813 179.4978 -0.0682 179.9954 0.017 -0.042 179.9795 -0.0386 179.9881 179.9671 -0.0062 0.0534 -179.8499 179.878 -0.0254 0.2852 -179.8115 -179.7651 0.1382 0.0262 -179.9782 -179.995 0.0006 0.014 -179.9816 179.987 -0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 97623 LenC2= 13054 LenP2D= 40499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00117 0.00498 0.00874 0.01049 0.01164 0.01376 0.01504 0.01631 0.01715 0.01752 0.01891 0.01920 0.01964 0.01991 0.02005 0.02018 0.02059 0.02074 0.02084 0.02090 0.02096 0.02099 0.02106 0.02108 0.02109 0.02112 0.02114 0.02116 0.02121 0.02126 0.02136 0.02150 0.02155 0.02219 0.02231 0.02412 0.06188 0.06447 0.07213 0.09998 0.10602 0.11347 0.13104 0.14646 0.15418 0.15840 0.15955 0.15982 0.15991 0.15993 0.15999 0.16000 0.16000 0.16002 0.16006 0.16009 0.16015 0.16029 0.16043 0.16266 0.21624 0.21974 0.21985 0.21996 0.22223 0.22528 0.22775 0.23234 0.23317 0.23692 0.23881 0.24283 0.24599 0.24725 0.24876 0.25067 0.25765 0.26883 0.28159 0.32553 0.32842 0.33063 0.33475 0.33842 0.33886 0.34355 0.34416 0.34514 0.34642 0.34846 0.34903 0.34919 0.34937 0.34949 0.34975 0.35029 0.35055 0.35134 0.35316 0.35841 0.36207 0.38647 0.40524 0.40836 0.41588 0.41700 0.41728 0.42180 0.42336 0.42755 0.43028 0.44072 0.44583 0.45175 0.45283 0.45456 0.45782 0.45876 0.46175 0.46325 0.46503 0.47150 0.47657 0.49148 0.51444 0.52965 0.62535 0.88733 RFO step: Lambda=-1.28901070D-09. 1 2 0.00050937 0.00000011 0.00000007 0.00000001 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 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 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 2.77838 2.65637 2.69474 2.68278 2.66561 2.76516 2.37072 2.67580 2.60607 1.93618 2.86659 2.09685 2.10158 2.67772 2.67579 2.67441 2.67929 2.70145 2.67119 2.66665 2.67521 2.66982 2.07421 2.67035 2.06719 2.67439 2.06703 2.65273 2.06708 2.66042 2.06042 2.06712 2.67284 2.06330 2.67230 2.07071 2.67240 2.07104 2.67681 2.06736 2.07069 2.66526 2.06903 2.06928 2.09155 2.09154 2.07824 2.04739 2.16858 2.05610 2.22161 2.01741 2.04417 1.89930 1.91945 1.89897 1.93010 1.92959 1.88625 2.08281 2.11818 2.08162 2.18005 2.01220 2.09092 2.01994 2.18126 2.08198 2.20011 1.97649 2.10657 2.10341 2.09219 2.08758 2.09798 2.07777 2.10731 2.10242 2.11732 2.06344 2.09376 2.07536 2.11406 1.98862 2.18616 2.10841 2.07880 2.10142 2.10295 2.09390 2.07836 2.11093 2.08981 2.07713 2.11625 2.09536 2.09148 2.09631 2.10097 2.08894 2.09328 2.08410 2.10634 2.09274 2.08697 2.09740 2.09880 2.10647 2.08064 2.09608 2.09561 2.08590 2.10168 2.20120 1.85249 2.22950 1.93806 1.93759 1.83851 1.91578 1.91623 1.91636 -3.09138 1.07513 -0.98778 -0.02757 3.11869 -0.04972 3.09785 -0.00049 3.14113 -3.14074 0.00092 -1.06752 1.06892 -3.14093 3.13938 -0.00294 -0.00229 3.13858 3.14014 -0.00143 -0.00138 3.14023 -2.69689 0.48141 -0.58674 2.59156 1.50168 -1.60321 -3.09461 0.05029 0.01105 -3.12723 3.10098 -0.05778 -0.00394 3.12049 -3.13967 -0.00150 -0.00295 3.13523 3.13949 -0.00011 0.00231 -3.13729 -0.00046 3.14106 -3.14137 0.00015 -3.14099 0.00071 -0.00015 3.14155 -3.13480 0.01151 0.00039 -3.13648 3.13494 -0.00689 -0.00102 3.14033 -0.00904 -3.14129 3.12925 -0.00300 -0.00520 3.13577 -3.12933 0.01163 0.00159 3.13846 -3.13669 0.00018 -0.00034 3.14150 3.13921 -0.00214 3.14143 -0.00015 -0.00009 3.14151 0.00008 3.14151 3.14157 -0.00019 -0.00016 -3.13587 3.13206 -0.00365 0.00726 -3.14022 -3.13371 0.00200 0.00002 -3.14156 -3.14158 0.00002 -0.00002 3.14156 -3.14144 0.00014 0.00000 0.00000 0.00000 -0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00004 0.00001 0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00004 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00010 -0.00009 -0.00003 -0.00001 -0.00056 -0.00046 0.00003 0.00005 -0.00002 -0.00001 0.00005 0.00005 0.00005 -0.00009 -0.00011 -0.00001 -0.00003 0.00007 0.00009 -0.00001 0.00001 -0.00026 -0.00027 -0.00025 -0.00026 -0.00028 -0.00029 -0.00003 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00009 0.00017 -0.00001 0.00007 -0.00008 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.77836 2.65636 2.69475 2.68274 2.66562 2.76515 2.37072 2.67580 2.60608 1.93618 2.86660 2.09685 2.10159 2.67771 2.67579 2.67441 2.67929 2.70146 2.67119 2.66665 2.67521 2.66982 2.07421 2.67035 2.06719 2.67439 2.06703 2.65273 2.06708 2.66042 2.06042 2.06712 2.67284 2.06330 2.67230 2.07071 2.67241 2.07104 2.67681 2.06736 2.07069 2.66526 2.06904 2.06928 2.09155 2.09154 2.07824 2.04740 2.16859 2.05610 2.22159 2.01741 2.04418 1.89933 1.91945 1.89897 1.93008 1.92958 1.88624 2.08279 2.11820 2.08162 2.18004 2.01221 2.09092 2.01995 2.18126 2.08198 2.20010 1.97650 2.10658 2.10341 2.09219 2.08758 2.09797 2.07777 2.10731 2.10242 2.11732 2.06344 2.09376 2.07536 2.11406 1.98862 2.18616 2.10841 2.07879 2.10139 2.10300 2.09389 2.07836 2.11094 2.08981 2.07713 2.11625 2.09536 2.09148 2.09631 2.10097 2.08894 2.09327 2.08410 2.10634 2.09275 2.08697 2.09741 2.09879 2.10647 2.08064 2.09608 2.09561 2.08590 2.10167 2.20120 1.85251 2.22947 1.93806 1.93759 1.83851 1.91577 1.91622 1.91636 -3.09148 1.07503 -0.98787 -0.02760 3.11868 -0.05028 3.09739 -0.00046 3.14118 -3.14076 0.00091 -1.06747 1.06897 -3.14088 3.13929 -0.00305 -0.00230 3.13855 3.14020 -0.00135 -0.00139 3.14024 -2.69715 0.48114 -0.58699 2.59129 1.50140 -1.60350 -3.09464 0.05026 0.01104 -3.12724 3.10101 -0.05774 -0.00392 3.12051 -3.13967 -0.00150 -0.00296 3.13521 3.13948 -0.00011 0.00232 -3.13728 -0.00046 3.14106 -3.14136 0.00016 -3.14098 0.00072 -0.00016 3.14154 -3.13471 0.01168 0.00038 -3.13641 3.13486 -0.00697 -0.00101 3.14034 -0.00904 -3.14129 3.12925 -0.00300 -0.00520 3.13576 -3.12935 0.01162 0.00161 3.13840 -3.13667 0.00012 -0.00035 3.14149 3.13920 -0.00215 3.14142 -0.00017 -0.00009 3.14151 0.00009 3.14151 3.14157 -0.00020 -0.00016 -3.13587 3.13207 -0.00364 0.00725 -3.14023 -3.13371 0.00199 0.00002 -3.14156 -3.14158 0.00003 -0.00002 3.14156 -3.14144 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.002495 0.000509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.828047e-09 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 26 26 26 6 8 10 25 15 26 25 9 25 36 7 27 28 11 12 13 14 15 18 16 17 19 29 20 30 16 31 17 32 21 33 34 23 35 22 37 22 38 24 39 40 24 41 42 43 44 45 1.4703 1.4057 1.426 1.4197 1.4106 1.4633 1.2545 1.416 1.3791 1.0246 1.5169 1.1096 1.1121 1.417 1.416 1.4152 1.4178 1.4295 1.4135 1.4111 1.4157 1.4128 1.0976 1.4131 1.0939 1.4152 1.0938 1.4038 1.0939 1.4078 1.0903 1.0939 1.4144 1.0919 1.4141 1.0958 1.4142 1.0959 1.4165 1.094 1.0958 1.4104 1.0949 1.095 1.1068 1.1068 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 10 15 9 9 25 1 1 1 7 7 27 6 6 11 1 1 13 5 5 15 2 2 16 7 7 19 7 7 20 8 8 16 8 8 17 3 3 9 10 10 13 10 10 14 9 9 23 11 11 22 12 12 22 15 15 24 19 19 20 18 18 24 21 21 23 2 2 4 3 3 3 43 43 44 1 2 3 5 5 5 6 6 6 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 25 25 25 26 26 26 26 26 26 8 25 26 25 36 36 7 27 28 27 28 28 11 12 12 13 14 14 15 18 18 16 17 17 19 29 29 20 30 30 16 31 31 17 32 32 9 21 21 13 33 33 14 34 34 23 35 35 22 37 37 22 38 38 24 39 39 20 40 40 24 41 41 23 42 42 4 5 5 43 44 45 44 45 45 117.3067 124.2504 117.8057 127.2886 115.5892 117.1222 108.8219 109.9762 108.803 110.5866 110.5572 108.0743 119.3362 121.3629 119.268 124.9076 115.2907 119.8012 115.7341 124.9771 119.2888 126.0571 113.2446 120.6974 120.5164 119.8738 119.6096 120.2052 119.0477 120.7397 120.4598 121.3135 118.2264 119.9635 118.9096 121.1269 113.9393 125.2579 120.8029 119.1064 120.4027 120.4903 119.9715 119.0811 120.9474 119.737 119.0109 121.252 120.0553 119.8328 120.1097 120.3769 119.6872 119.936 119.41 120.6847 119.9054 119.5746 120.1724 120.2521 120.6916 119.2118 120.0966 120.0698 119.513 120.4172 126.1193 106.1397 127.741 111.0424 111.0158 105.3388 109.7658 109.7917 109.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 25 25 10 10 26 26 15 15 15 25 25 36 36 9 9 36 36 1 1 27 27 28 28 6 6 12 12 6 6 11 11 1 1 14 14 1 1 13 13 5 5 18 18 5 5 15 15 2 2 17 17 2 2 16 16 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 3 3 9 9 9 9 35 35 11 11 37 37 12 12 38 38 15 15 39 39 18 18 41 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 6 6 6 8 8 10 10 25 25 15 15 26 26 26 9 9 9 9 25 25 25 25 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 7 27 28 13 14 16 17 4 5 9 21 43 44 45 15 18 15 18 2 4 2 4 11 12 11 12 11 12 19 29 19 29 20 30 20 30 16 31 16 31 17 32 17 32 3 21 3 21 23 35 23 35 13 33 13 33 14 34 14 34 22 37 22 37 22 38 22 38 10 33 10 33 10 34 10 34 24 39 24 39 24 41 24 41 20 40 20 40 19 40 19 40 23 42 23 42 21 42 21 -177.1228 61.6006 -56.5953 -1.5796 178.6879 -2.8489 177.494 -0.0278 179.9734 -179.9513 0.0528 -61.1642 61.2448 -179.962 179.873 -0.1686 -0.1311 179.8273 179.9166 -0.0821 -0.0793 179.922 -154.5202 27.5828 -33.6178 148.4852 86.0398 -91.8572 -177.3084 2.8814 0.6331 -179.1771 177.6728 -3.3105 -0.2256 178.7911 -179.8901 -0.0857 -0.1688 179.6356 179.8793 -0.0063 0.1321 -179.7535 -0.0265 179.9696 -179.9874 0.0087 -179.9656 0.0406 -0.0086 179.9976 -179.6111 0.6595 0.0225 -179.707 179.6191 -0.3945 -0.0585 179.9279 -0.5178 -179.9825 179.2929 -0.1718 -0.2977 179.6665 -179.2976 0.6666 0.0914 179.8206 -179.719 0.0102 -0.0194 179.9945 179.8636 -0.1226 179.9908 -0.0088 -0.0049 179.9955 0.0048 179.9954 179.9985 -0.0109 -0.0094 -179.6724 179.4538 -0.2092 0.4157 -179.9216 -179.5483 0.1143 0.001 -179.9983 -179.9994 0.0013 -0.001 179.9983 -179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 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2.467144 7.330944 14.766368 14.282069 9.421025 9.601837 1.407831 8.008943 8.230864 2.842091 16.128733 15.685940 0.000000 5.053704 10.681114 15.024354 11.484383 12.856317 4.356675 2.840597 6.445145 14.128199 9.261181 2.448872 2.453119 7.221368 7.296148 15.257940 8.625083 8.675160 14.446226 1.414119 1.414175 16.561867 0.000000 10.982009 5.811295 4.220402 4.339303 3.777634 11.472577 12.985435 9.608315 2.445814 6.977671 13.813710 13.695710 8.609280 9.410862 2.814517 7.226481 8.175183 1.414405 15.214324 15.107119 2.449027 15.822131 0.000000 11.888199 6.453936 3.768930 5.394928 4.247927 12.498066 13.998326 10.491313 2.835470 7.749541 14.896514 14.622968 9.607984 10.131308 2.438647 8.198998 8.816871 2.454827 16.285747 16.035610 1.416505 16.822898 1.410392 0.000000 6.645638 1.419668 3.976523 1.254529 1.379071 7.350035 8.823407 5.244612 2.504569 2.515485 9.814060 9.391842 4.465473 4.941049 3.733264 3.056294 3.723955 3.062374 11.172872 10.803023 4.956607 11.624984 4.470779 5.250672 0.000000 11.226330 5.761844 1.463257 6.412275 4.078201 12.268934 13.615450 9.877439 3.729696 7.154953 14.772320 13.859581 9.548702 8.975994 2.460996 8.244486 7.581821 4.911074 16.043149 15.205621 2.909435 16.248540 5.140905 4.324637 5.430247 0.000000 2.123096 6.542044 10.931475 6.900827 8.540075 1.109603 2.171639 2.762173 9.694623 5.160708 2.689747 3.416606 2.858349 4.084792 10.933491 4.211035 5.113352 9.855028 4.081818 4.590527 12.153751 4.861303 11.197549 12.270660 7.223501 12.278025 0.000000 2.110087 6.463634 10.840683 6.852529 8.464485 1.112109 2.173162 2.709074 9.624483 5.087435 3.033352 3.101704 2.795076 4.029820 10.854041 4.140134 5.046814 9.800021 4.300165 4.348789 12.078188 4.836810 11.144609 12.207152 7.156834 12.181050 1.798250 0.000000 4.075443 9.002460 13.396554 9.203897 10.971366 2.732739 2.182205 5.098748 12.083340 7.617829 1.097627 3.440465 5.254373 6.368529 13.357355 6.610655 7.517036 12.141107 2.175593 3.917258 14.546438 3.440673 13.443046 14.582692 9.632367 14.751131 2.482851 3.127267 0.000000 2.449132 7.731493 11.920672 8.947553 9.947965 2.758261 2.169270 3.702503 11.290116 6.373885 3.431470 1.093911 4.828393 4.203849 12.296390 6.073155 5.574862 11.808717 3.920533 2.184879 13.647878 3.447955 13.214150 14.069682 8.839527 13.071129 3.733926 3.231874 4.338742 0.000000 2.796660 4.678724 9.001071 4.696158 6.498623 2.594452 4.094245 2.192809 7.573904 3.418252 4.838251 5.071435 1.093823 3.451615 8.868340 2.159537 3.915933 7.656439 6.233539 6.415471 10.039684 6.914051 8.990435 10.090552 5.137696 10.403029 2.362068 2.315078 4.567451 4.982573 0.000000 2.566353 4.553256 8.424488 6.395079 6.750165 4.032866 4.810512 2.169378 8.159006 3.441019 6.144471 4.639100 3.435008 1.093851 8.977519 3.931030 2.180500 8.945901 7.120599 5.867534 10.373520 7.006314 10.348490 10.994267 5.885639 9.490487 4.518519 4.476637 6.586255 3.797703 4.349370 0.000000 4.674642 2.810312 6.761194 2.211455 4.171666 4.966844 6.482830 3.446336 5.131313 2.176557 7.309947 7.292284 2.181183 3.927642 6.470596 1.090328 3.445016 5.172816 8.703505 8.688148 7.588126 9.320456 6.518422 7.604826 2.793771 8.206035 4.737605 4.670279 7.017166 6.970619 2.485901 5.021348 0.000000 4.562854 2.535000 5.915017 4.827279 4.495487 5.868963 6.985109 3.441812 5.905770 2.169327 8.260261 7.031150 3.916002 2.178626 6.563173 3.438443 1.093872 6.888904 9.390494 8.327382 7.969923 9.423942 8.240783 8.715669 3.952740 6.959003 6.122909 6.057333 8.494364 6.212420 5.009477 2.531740 4.336431 0.000000 8.935576 4.204861 4.545596 2.265228 2.762406 9.338418 10.854566 7.593842 2.164997 5.135039 11.647383 11.621477 6.507025 7.566574 3.439419 5.160832 6.454751 1.091853 13.050814 13.027535 3.933876 13.692779 2.189769 3.449704 2.785296 5.861114 9.044298 9.000281 11.262362 11.201799 6.824858 8.572750 4.372543 6.737066 0.000000 7.881370 2.285900 2.127063 3.233949 1.024583 8.830347 10.222504 6.496401 2.075569 3.705871 11.334304 10.585209 6.059078 5.774723 2.505745 4.740604 4.378774 3.385050 12.636133 11.967579 3.912101 12.929270 4.520968 4.732473 2.059108 3.504468 8.811649 8.725894 11.275157 9.884433 6.898946 6.483590 4.747013 4.058538 3.765814 0.000000 5.824517 11.219796 15.626850 11.618494 13.280541 4.708121 3.447196 7.090717 14.449366 9.803342 2.176473 3.922489 7.520530 8.192572 15.684145 8.920815 9.483408 14.574572 1.095774 3.439196 16.913273 2.180629 15.894966 17.008696 11.967867 16.936946 4.779852 5.119150 2.500251 5.016243 6.942073 8.140541 9.419184 10.364850 13.717492 13.502777 0.000000 4.834664 10.238022 14.391512 11.428651 12.459280 4.730702 3.442911 6.171555 13.804435 8.880912 3.915610 2.175298 7.239608 6.657083 14.802046 8.540963 8.039168 14.311428 3.438179 1.095945 16.158510 2.178955 15.714800 16.583436 11.350665 15.504996 5.542135 5.193339 5.013160 2.515065 7.233072 6.112090 9.396445 8.601146 13.680749 12.375057 4.346644 0.000000 12.399156 6.764986 2.788375 6.459818 4.588784 13.222911 14.672225 10.997327 3.461704 8.178242 15.700377 15.122740 10.353413 10.365980 2.179621 8.949820 8.974241 3.936073 17.048869 16.517749 1.093997 17.435413 3.438852 2.179113 5.895675 2.603971 13.098875 13.017731 15.514824 14.447249 11.018162 11.074525 8.590358 8.608170 5.027871 4.597393 17.855866 16.947671 0.000000 6.117601 11.748630 16.074314 12.579068 13.932801 5.452362 3.936358 7.515159 15.212392 10.332014 3.442591 3.446258 8.315058 8.316326 16.331307 9.717024 9.705439 15.540031 2.181291 2.182196 17.641517 1.095762 16.916728 17.913747 12.710171 17.281423 5.936594 5.908770 4.345728 4.355250 8.005841 7.962481 10.415540 10.418746 14.787897 13.987287 2.514558 2.513140 18.507340 0.000000 11.448984 6.553599 5.314727 4.780497 4.672273 11.814614 13.331017 10.109106 3.433298 7.606465 14.074295 14.123497 9.008795 10.046355 3.909401 7.674194 8.879523 2.170458 15.481973 15.526802 3.441956 16.166552 1.094886 2.176398 5.157645 6.216137 11.483815 11.441571 13.631402 13.708967 9.268634 11.028699 6.853951 9.045420 2.515309 5.496869 16.106921 16.186158 4.344004 17.260877 0.000000 12.960481 7.548119 4.669379 6.415375 5.342576 13.540955 15.046028 11.566704 3.930487 8.836892 15.920061 15.691404 10.656256 11.224139 3.428915 9.252362 9.911766 3.447700 17.314535 17.104330 2.175720 17.875312 2.179933 1.095017 6.332349 4.985400 13.293912 13.232399 15.578894 15.148712 11.103790 12.089231 8.620069 9.804716 4.357944 5.803867 18.019355 17.661509 2.501371 18.967550 2.513833 0.000000 11.855384 6.377980 2.128180 6.872532 4.610897 12.879653 14.239346 10.503035 4.100012 7.772225 15.354289 14.535281 10.141049 9.623885 2.779257 8.823858 8.232514 5.143258 16.639428 15.885182 2.893640 16.891103 5.195636 4.249674 5.961921 1.106802 12.810080 12.840989 15.287748 13.779812 10.971825 10.147393 8.739835 7.626068 6.134554 4.136014 17.505620 16.214654 2.397639 17.929060 6.227398 4.779480 0.000000 11.853738 6.376725 2.127845 6.869528 4.609861 12.864743 14.219493 10.500337 4.099436 7.770401 15.388164 14.450619 10.127973 9.633042 2.779420 8.809365 8.244015 5.143056 16.661109 15.798562 2.895081 16.856281 5.196155 4.250924 5.959892 1.106795 12.917858 12.695314 15.371161 13.647710 10.952421 10.164648 8.716612 7.650113 6.134044 4.135908 17.562004 16.084826 2.400218 17.889749 6.228014 4.781207 1.810674 0.000000 11.006588 5.781771 2.049866 6.821119 4.457223 12.140844 13.423499 9.705925 4.430156 7.102402 14.630173 13.565169 9.534969 8.684419 3.338677 8.308577 7.323663 5.726629 15.854654 14.876053 3.980737 15.972648 6.115567 5.389039 5.719996 1.099756 12.211619 12.108587 14.684600 12.727633 10.459173 9.084637 8.413434 6.575129 6.595038 3.675883 16.782552 15.108203 3.698467 16.980239 7.203991 6.080993 1.805207 1.805287 0.000000 0.8370716 0.0487921 0.0462552 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= 265 266 266 266 267 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 18915 NPrTT= 97623 LenC2= 12895 LenP2D= 39962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 265 266 266 266 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1165.33922013138 -1165.32457883125 0.014641300128 -1165.61463341468 -0.290054583423 -1165.63187722280 -0.017243808122 -1165.76179459607 -0.129917373273 -1165.76676357975 -0.004968983676 -1165.76781594729 -0.001052367547 -1165.76795572557 -0.000139778280 -1165.76796559626 -0.000009870690 -1165.76794023204 0.000025364218 -1165.76794979700 -0.000009564956 -1165.76794680015 0.000002996851 -1165.76795036650 -0.000003566350 -1165.76795046174 -0.000000095240 -1165.76795046330 -0.000000001558 -1165.76795046334 -0.000000000045 -1165.76795046336 -0.000000000018 -1165.76795046 17 1.161208372143e+03 -6.727696015876e+03 2.396688121322e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. 7.81347975e-01 -6.24880729e-01 2.58464685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 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 1 1 1 -0.010648201 0.001345374 -0.000723511 0.004425249 -0.007546695 0.005367593 -0.007928135 -0.005611475 0.004023855 -0.008573334 0.051142864 -0.037643387 0.009698955 0.006840396 -0.006633559 0.001835061 -0.003707269 0.008066762 0.005585707 0.001360152 -0.010121924 -0.000526789 -0.005341378 0.012317496 -0.006753903 -0.008628196 0.006609277 0.004090592 -0.005987917 0.008444464 0.000963864 0.000185347 -0.002830410 0.006173834 0.001674486 0.008005563 -0.003170380 0.001881201 -0.002609477 -0.001387566 0.000632615 -0.000447458 -0.016343913 0.004970959 -0.003733941 0.004892115 0.003067762 -0.010418162 0.001843469 -0.000699261 -0.000285318 -0.010583357 0.010603786 -0.007797200 -0.008277729 -0.000281483 -0.007516965 -0.001844712 0.000556293 0.008718326 0.005920302 -0.001206902 0.000962028 -0.010480343 -0.000371606 0.002171099 -0.001436628 0.007200549 -0.005526252 0.012157640 0.003244085 -0.002061881 0.025082997 -0.049275062 0.038108948 -0.012059926 -0.006653861 0.004559222 -0.002533909 0.002447137 -0.004691731 0.000940841 0.002067774 -0.003786248 0.002169262 -0.000413646 -0.005730608 0.000932268 -0.000414317 0.000147246 -0.002720026 0.002079900 -0.003995431 -0.002954812 -0.000493606 0.001479935 -0.002040208 -0.001541714 0.001868844 0.002379936 -0.001068578 0.001363380 0.002827089 -0.002709957 0.002166407 -0.001162420 0.004790599 -0.003500475 -0.003591696 -0.000526306 -0.003281490 -0.001317631 0.000162025 0.004520372 0.004330371 -0.002817492 0.002138133 -0.005068281 -0.000332377 0.001239443 0.000410294 0.003064859 -0.002207185 0.003776633 0.001569083 -0.001015796 0.006986488 -0.003472395 -0.003326039 0.006844983 0.002204133 0.004560774 0.007135946 -0.003989889 0.003045279 0.051142864 0.009455746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1165.78217289138 -1165.78222591534 -0.000053023959 -1165.78228234703 -0.000056431687 -1165.78228857778 -0.000006230749 -1165.78228616367 0.000002414110 -1165.78228926303 -0.000003099363 -1165.78228933376 -0.000000070731 -1165.78228933432 -0.000000000553 -1165.78228933450 -0.000000000183 -1165.78228933455 -0.000000000046 -1165.78228933 10 1.160079530155e+03 -6.670369952085e+03 2.368626816964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 -18.813883 -18.808342 -18.792293 -18.756116 -14.045110 -10.057339 -9.972018 -9.967634 -9.964074 -9.963584 -9.961222 -9.957492 -9.919156 -9.912944 -9.910686 -9.909554 -9.908294 -9.907784 -9.907655 -9.907483 -9.906567 -9.906240 -9.905930 -9.903395 -9.903057 -9.902560 -1.018013 -0.982823 -0.969279 -0.943330 -0.874347 -0.784283 -0.777900 -0.771995 -0.712698 -0.700101 -0.687433 -0.683287 -0.674801 -0.668723 -0.642216 -0.625905 -0.600981 -0.571700 -0.557846 -0.548920 -0.541885 -0.525625 -0.518677 -0.505388 -0.490906 -0.477149 -0.467235 -0.462227 -0.434230 -0.427153 -0.426905 -0.426199 -0.417453 -0.413011 -0.408849 -0.404509 -0.397344 -0.391997 -0.388817 -0.380810 -0.379749 -0.374283 -0.371555 -0.362553 -0.360995 -0.343574 -0.339274 -0.333348 -0.322957 -0.319164 -0.311864 -0.309970 -0.305428 -0.301070 -0.297231 -0.284484 -0.283068 -0.276500 -0.259125 -0.232281 -0.230440 -0.226027 -0.220468 -0.216313 -0.193521 -0.181100 -0.051328 -0.042583 -0.038487 -0.037034 -0.030764 -0.020150 0.008252 0.023836 0.052030 0.058201 0.080981 0.088443 0.094751 0.095230 0.098303 0.105805 0.106414 0.109973 0.111009 0.132015 0.134285 0.140681 0.142226 0.144774 0.145966 0.153209 0.157928 0.158275 0.159731 0.162831 0.163972 0.168880 0.175076 0.182830 0.185074 0.196108 0.209073 0.212004 0.220380 0.221258 0.224122 0.236224 0.241392 0.243843 0.246962 0.251811 0.254575 0.262786 0.268089 0.273985 0.278094 0.278639 0.287537 0.289579 0.296090 0.299972 0.301857 0.302542 0.311148 0.320844 0.333633 0.337001 0.339773 0.343044 0.344198 0.348016 0.353484 0.358273 0.360806 0.364831 0.368043 0.368837 0.371454 0.375270 0.379330 0.385551 0.387424 0.395218 0.397356 0.402960 0.403648 0.405407 0.409394 0.411273 0.415061 0.419438 0.426804 0.430246 0.432218 0.435199 0.444108 0.444760 0.450481 0.459887 0.467629 0.470573 0.478199 0.487861 0.493147 0.499153 0.501851 0.515704 0.524984 0.545161 0.574857 0.582220 0.599322 0.603691 0.608218 0.612791 0.619200 0.620631 0.624749 0.627680 0.635545 0.646208 0.658533 0.659173 0.683280 0.702894 0.712434 0.718044 0.729288 0.741307 0.758515 0.776724 0.802042 0.804228 0.813918 0.825820 0.843303 0.862929 0.885910 0.889357 0.901341 0.905407 0.913359 0.916404 0.921188 0.933896 0.937885 0.949918 0.957506 0.966434 0.973751 1.006998 1.013945 1.024827 1.030039 1.034513 1.044868 1.046071 1.048997 1.075736 1.081440 1.110909 1.128298 1.147727 1.158367 1.161313 1.169274 1.183424 1.186668 1.204774 1.244780 1.270587 1.277035 1.313482 1.320517 1.343824 1.370359 1.425341 1.469307 1.477162 1.483455 1.513036 1.709490 1.715019 1.773805 1.837235 22.258888 22.299920 22.335145 22.392889 22.502157 22.520479 22.527312 22.548729 22.554805 22.572707 22.584447 22.602389 22.620794 22.660003 22.662360 22.672942 22.678822 22.715208 22.772301 22.775587 22.782185 31.499813 41.517168 41.534854 41.545079 41.575636 29.115353 29.116757 29.115970 29.117154 22.044037 15.959153 15.955530 15.957296 15.956817 15.958409 15.957793 15.955643 15.954760 15.954788 15.954494 15.954578 15.954988 15.956038 15.956037 15.954632 15.954055 15.955965 15.956230 15.955495 15.954952 15.954707 2.440445 2.522546 2.521885 2.758330 2.084473 1.546033 1.546825 1.593449 1.651229 1.675753 1.686409 1.625309 1.618340 1.793620 1.694033 1.710709 1.774317 1.518558 1.544447 1.504983 1.632696 1.563904 1.569911 1.521992 1.385431 1.614789 1.443804 1.380948 1.539221 1.249324 1.438642 1.145104 1.424446 1.437408 1.336850 1.543706 1.323029 1.422980 1.738935 1.373475 1.356555 1.445055 1.283254 1.658696 1.202729 1.168358 1.498455 1.881819 1.206311 1.496733 1.811351 1.566045 1.460167 1.426094 2.021979 1.597189 2.006820 1.588997 1.957455 2.395302 1.221200 1.139878 1.200722 1.416345 1.740792 1.811541 1.787825 1.391448 1.375756 1.430537 1.579689 1.730847 2.198459 1.946489 2.096385 2.452231 1.237839 1.478568 1.439337 1.414748 1.443908 1.832936 1.509062 1.905593 1.734420 1.140869 1.305242 1.426720 1.290771 1.210136 1.686678 1.365423 1.584914 1.175084 1.784566 1.551272 1.492196 1.410931 1.682146 1.770892 1.530038 1.894630 1.660602 1.270648 1.123085 1.313050 1.465329 1.600678 1.404108 1.289440 1.321683 1.242440 1.329479 1.875018 1.625609 1.706410 1.373824 1.499755 1.303465 2.135287 1.381459 1.544867 1.275357 1.271769 1.734919 1.479417 1.327568 1.411363 1.492202 1.632011 1.995306 1.391245 1.733229 2.032881 1.691038 1.509653 1.568553 1.803135 1.646241 1.690956 1.499015 1.698384 1.885723 1.814002 1.523982 1.725814 1.585461 1.649013 1.785261 1.813804 1.571647 2.324933 2.114959 2.181237 2.269077 2.387529 2.224199 1.588743 2.281591 1.875650 1.540203 2.295273 1.747566 1.988940 1.959940 1.620536 1.984461 1.552565 2.867889 2.417062 2.114536 2.396510 2.266488 2.717252 2.297096 2.056391 2.216085 2.773813 2.440814 2.947657 2.958665 1.905782 1.978213 1.955430 2.759305 3.019845 2.794646 2.748541 2.242877 2.308764 2.802017 2.479419 2.581895 2.681874 2.714595 2.703730 2.900578 2.670387 2.861646 2.644259 2.889203 2.852947 2.893726 2.833290 2.837570 2.824717 2.893639 2.865185 2.830442 2.915784 2.873081 2.931787 2.937816 2.875358 2.853215 2.497587 3.020240 2.750260 2.998781 2.725552 2.790086 2.704265 2.652369 3.011804 2.715606 2.957330 2.699600 2.788684 2.729072 2.755075 2.741881 2.836623 2.743856 2.697681 2.789447 2.927365 3.144733 3.233789 3.318870 3.329950 3.001806 3.221190 5.184107 5.115980 5.429738 5.395441 57.408925 57.407542 57.407667 57.394625 57.390209 57.408540 57.406878 57.409218 57.406212 57.408072 57.405780 57.400114 57.392774 57.387430 57.395201 57.397737 57.396051 57.397229 57.382182 57.381548 57.383527 80.072514 105.846804 105.844405 105.841385 105.840319 1.160079530155D+03 PT15059.700S 2018-04-22T23:00:00.000+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 41 42 43 44 45 O O O O N 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 H H H -0.279066 -0.327010 -0.304165 -0.231275 -0.463358 -0.419627 0.431123 0.369595 0.299183 0.368871 -0.436759 -0.379536 -0.350019 -0.365275 0.178618 -0.316137 -0.382781 -0.315361 -0.226925 -0.225828 -0.335325 -0.244032 -0.252968 -0.246649 0.222195 -0.531432 0.224421 0.224093 0.236321 0.266393 0.255828 0.257635 0.284133 0.259451 0.299527 0.361817 0.229909 0.230638 0.244583 0.231956 0.230442 0.227265 0.228639 0.228422 0.242471 0.00000 -10.05734 -9.97202 -9.96763 -9.96407 -9.96358 -9.96122 -9.95749 -9.91916 -9.91294 -9.91069 -9.90955 -9.90829 -9.90778 -9.90766 -9.90748 -9.90657 -9.90624 -9.90593 -9.90339 -9.90306 -9.90256 -1.01801 -0.98282 -0.96928 -0.94333 -0.87435 -0.78428 -0.77790 -0.77200 -0.71270 -0.70010 -0.68743 -0.68329 -0.67480 -0.66872 -0.64222 -0.62590 -0.60098 -0.57170 -0.55785 -0.54892 -0.54188 -0.52563 -0.51868 -0.50539 -0.49091 -0.47715 -0.46724 -0.46223 -0.43423 -0.42715 -0.42690 -0.42620 -0.41745 -0.41301 -0.40885 -0.40451 -0.39734 -0.39200 -0.38882 -0.38081 -0.37975 -0.37428 -0.37155 -0.36255 -0.36099 -0.34357 -0.33927 -0.33335 -0.32296 -0.31916 -0.31186 -0.30997 -0.30543 -0.30107 -0.29723 -0.28448 -0.28307 -0.27650 -0.25912 -0.23228 -0.23044 -0.22603 -0.22047 -0.21631 -0.19352 -0.18110 -0.05133 -0.04258 -0.03849 -0.03703 -0.03076 -0.02015 0.00825 0.02384 0.05203 0.05820 0.08098 0.08844 0.09475 0.09523 0.09830 0.10580 0.10641 0.10997 0.11101 0.13202 0.13429 0.14068 0.14223 0.14477 0.14597 0.15321 0.15793 0.15828 0.15973 0.16283 0.16397 0.16888 0.17508 0.18283 0.18507 0.19611 0.20907 0.21200 0.22038 0.22126 0.22412 0.23622 0.24139 0.24384 0.24696 0.25181 0.25457 0.26279 0.26809 0.27398 0.27809 0.27864 0.28754 0.28958 0.29609 0.29997 0.30186 0.30254 0.31115 0.32084 0.33363 0.33700 0.33977 0.34304 0.34420 0.34802 0.35348 0.35827 0.36081 0.36483 0.36804 0.36884 0.37145 0.37527 0.37933 0.38555 0.38742 0.39522 0.39736 0.40296 0.40365 0.40541 0.40939 0.41127 0.41506 0.41944 0.42680 0.43025 0.43222 0.43520 0.44411 0.44476 0.45048 0.45989 0.46763 0.47057 0.47820 0.48786 0.49315 0.49915 0.50185 0.51570 0.52498 0.54516 0.57486 0.58222 0.59932 0.60369 0.60822 0.61279 0.61920 0.62063 0.62475 0.62768 0.63555 0.64621 0.65853 0.65917 0.68328 0.70289 0.71243 0.71804 0.72929 0.74131 0.75851 0.77672 0.80204 0.80423 0.81392 0.82582 0.84330 0.86293 0.88591 0.88936 0.90134 0.90541 0.91336 0.91640 0.92119 0.93390 0.93788 0.94992 0.95751 0.96643 0.97375 1.00700 1.01395 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0.000000605 -0.000000006 0.000000925 0.000000282 0.000000473 -0.000000295 -0.000000244 -0.000000131 -0.000001019 0.000000281 0.000000685 -0.000001265 -0.000000181 330.22899999999976 AuxInfo=1/0/N:26,22,19,20,23,24,11,12,18,21,13,14,16,17,6,7,8,10,9,15,25,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:45OOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s5;s2;s7;s7;s8;s8;s3s9;s10s13;s10s14;s9;s11;s12;s15;s19s20;s18;s21s23;s2s4s5;s3;s6;s6;s11;s12;s13;s14;s16;s17;s18;s5;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000295375 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:26,22,19,20,23,24,11,12,18,21,13,14,16,17,6,7,8,10,9,15,25,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:45OOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s5;s2;s7;s7;s8;s8;s3s9;s10s13;s10s14;s9;s11;s12;s15;s19s20;s18;s21s23;s2s4s5;s3;s6;s6;s11;s12;s13;s14;s16;s17;s18;s5;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14371.inp" -scrdir="/scratch/" chk=000295375-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 000295375 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 16 16 16 16 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000036 0.080435 0.025777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.192797e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1975.8812994298 298 700 298 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 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4.355251 8.005842 7.962480 10.415540 10.418746 14.787897 13.987287 2.514557 2.513141 18.507340 0.000000 11.448984 6.553599 5.314727 4.780497 4.672272 11.814614 13.331017 10.109106 3.433298 7.606466 14.074294 14.123496 9.008795 10.046354 3.909401 7.674194 8.879523 2.170457 15.481972 15.526802 3.441956 16.166552 1.094886 2.176398 5.157645 6.216137 11.483815 11.441571 13.631402 13.708967 9.268633 11.028699 6.853951 9.045420 2.515309 5.496869 16.106921 16.186158 4.344004 17.260877 0.000000 12.960481 7.548119 4.669380 6.415374 5.342575 13.540954 15.046027 11.566704 3.930487 8.836893 15.920061 15.691404 10.656256 11.224138 3.428915 9.252362 9.911766 3.447700 17.314534 17.104329 2.175720 17.875313 2.179932 1.095017 6.332349 4.985400 13.293912 13.232399 15.578894 15.148711 11.103789 12.089231 8.620069 9.804716 4.357943 5.803867 18.019355 17.661509 2.501371 18.967550 2.513833 0.000000 11.855384 6.377980 2.128181 6.872532 4.610897 12.879654 14.239346 10.503035 4.100012 7.772225 15.354289 14.535281 10.141049 9.623885 2.779257 8.823858 8.232514 5.143259 16.639428 15.885182 2.893639 16.891104 5.195635 4.249674 5.961921 1.106802 12.810080 12.840989 15.287749 13.779811 10.971825 10.147394 8.739836 7.626068 6.134555 4.136015 17.505620 16.214655 2.397639 17.929060 6.227398 4.779480 0.000000 11.853738 6.376725 2.127845 6.869528 4.609861 12.864743 14.219493 10.500337 4.099436 7.770401 15.388163 14.450619 10.127973 9.633041 2.779419 8.809365 8.244015 5.143056 16.661109 15.798562 2.895080 16.856281 5.196155 4.250924 5.959892 1.106794 12.917858 12.695314 15.371161 13.647709 10.952421 10.164649 8.716612 7.650113 6.134044 4.135909 17.562004 16.084827 2.400218 17.889750 6.228014 4.781207 1.810674 0.000000 11.006587 5.781771 2.049866 6.821119 4.457223 12.140844 13.423498 9.705925 4.430157 7.102403 14.630173 13.565169 9.534970 8.684419 3.338677 8.308577 7.323663 5.726629 15.854654 14.876052 3.980737 15.972648 6.115567 5.389039 5.719995 1.099756 12.211619 12.108586 14.684600 12.727632 10.459172 9.084637 8.413434 6.575129 6.595038 3.675884 16.782552 15.108203 3.698468 16.980239 7.203991 6.080994 1.805207 1.805287 0.000000 C21H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:26,22,19,20,23,24,11,12,18,21,13,14,16,17,6,7,8,10,9,15,25,5,4,3,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,23.1/rA:45OOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s1;s5;s2;s7;s7;s8;s8;s3s9;s10s13;s10s14;s9;s11;s12;s15;s19s20;s18;s21s23;s2s4s5;s3;s6;s6;s11;s12;s13;s14;s16;s17;s18;s5;s19;s20;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8370716 0.0487921 0.0462552 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= 18915 NPrTT= 97623 LenC2= 12895 LenP2D= 39962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.93D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 265 265 266 266 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1165.36918201549 -1165.28810336773 0.081078647756 -1165.60641884227 -0.318315474540 -1165.66228427039 -0.055865428118 -1165.77213676405 -0.109852493660 -1165.78056382335 -0.008427059303 -1165.78201667990 -0.001452856553 -1165.78217803224 -0.000161352340 -1165.78219246854 -0.000014436297 -1165.78221082788 -0.000018359341 -1165.78221731598 -0.000006488102 -1165.78221462157 0.000002694414 -1165.78221795890 -0.000003337332 -1165.78221804044 -0.000000081536 -1165.78221804109 -0.000000000652 -1165.78221804111 -0.000000000025 -1165.78221804115 -0.000000000034 -1165.78221804 17 1.160079908028e+03 -6.670370678330e+03 2.368627252831e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523344 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= 560000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 7.98D+02 1.73D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 2.07D+02 3.04D+00. 135 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 9.86D-01 8.41D-02. 135 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 6.16D-04 2.53D-03. 106 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.08D-07 2.33D-05. 21 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 7.56D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 2.17D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 669 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.334 8.189 252.920 -3.675 6.388 109.757 668.247 14.643 545.029 -8.567 16.392 171.176 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4654.400S 2018-04-22T23:19:35.000+02:00 -18.81388 -18.80834 -18.79229 -18.75609 -14.04511 -10.05732 -9.97201 -9.96764 -9.96406 -9.96358 -9.96123 -9.95749 -9.91915 -9.91294 -9.91068 -9.90955 -9.90829 -9.90778 -9.90765 -9.90748 -9.90657 -9.90624 -9.90593 -9.90339 -9.90305 -9.90256 -1.01801 -0.98282 -0.96928 -0.94332 -0.87434 -0.78428 -0.77790 -0.77199 -0.71270 -0.70010 -0.68743 -0.68329 -0.67480 -0.66872 -0.64221 -0.62591 -0.60098 -0.57170 -0.55785 -0.54892 -0.54188 -0.52562 -0.51867 -0.50538 -0.49090 -0.47715 -0.46723 -0.46222 -0.43423 -0.42715 -0.42690 -0.42620 -0.41745 -0.41301 -0.40885 -0.40451 -0.39734 -0.39200 -0.38881 -0.38081 -0.37975 -0.37428 -0.37156 -0.36255 -0.36099 -0.34357 -0.33927 -0.33335 -0.32295 -0.31916 -0.31186 -0.30997 -0.30543 -0.30107 -0.29723 -0.28448 -0.28307 -0.27649 -0.25912 -0.23227 -0.23045 -0.22602 -0.22047 -0.21631 -0.19352 -0.18110 -0.05132 -0.04258 -0.03848 -0.03703 -0.03077 -0.02015 0.00826 0.02383 0.05204 0.05821 0.08098 0.08845 0.09475 0.09524 0.09831 0.10581 0.10641 0.10997 0.11102 0.13202 0.13429 0.14068 0.14223 0.14477 0.14597 0.15320 0.15792 0.15828 0.15973 0.16283 0.16397 0.16888 0.17507 0.18284 0.18508 0.19611 0.20906 0.21199 0.22039 0.22125 0.22410 0.23623 0.24141 0.24386 0.24696 0.25182 0.25458 0.26280 0.26809 0.27398 0.27810 0.27863 0.28756 0.28958 0.29609 0.29998 0.30185 0.30256 0.31114 0.32082 0.33360 0.33701 0.33979 0.34305 0.34423 0.34802 0.35352 0.35828 0.36081 0.36483 0.36805 0.36886 0.37148 0.37527 0.37937 0.38558 0.38743 0.39524 0.39732 0.40303 0.40366 0.40541 0.40942 0.41133 0.41509 0.41947 0.42684 0.43027 0.43222 0.43521 0.44412 0.44476 0.45048 0.45990 0.46764 0.47057 0.47821 0.48787 0.49317 0.49919 0.50188 0.51575 0.52502 0.54519 0.57487 0.58225 0.59934 0.60369 0.60822 0.61280 0.61922 0.62064 0.62477 0.62769 0.63556 0.64619 0.65849 0.65921 0.68330 0.70290 0.71243 0.71804 0.72928 0.74128 0.75852 0.77670 0.80200 0.80420 0.81391 0.82583 0.84331 0.86294 0.88591 0.88942 0.90134 0.90542 0.91336 0.91642 0.92119 0.93392 0.93789 0.94993 0.95751 0.96645 0.97375 1.00700 1.01397 1.02482 1.03001 1.03452 1.04480 1.04609 1.04899 1.07575 1.08143 1.11090 1.12830 1.14774 1.15837 1.16130 1.16926 1.18340 1.18666 1.20475 1.24478 1.27057 1.27703 1.31348 1.32051 1.34383 1.37035 1.42532 1.46931 1.47717 1.48346 1.51304 1.70955 1.71502 1.77382 1.83726 22.25889 22.29992 22.33515 22.39290 22.50216 22.52048 22.52732 22.54873 22.55481 22.57271 22.58445 22.60239 22.62080 22.66000 22.66236 22.67294 22.67883 22.71521 22.77230 22.77559 22.78219 31.49981 41.51717 41.53488 41.54508 41.57564 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N 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 H H H -0.284853 -0.335994 -0.319333 -0.268457 -0.442381 -0.407080 0.417580 0.363265 0.303730 0.362612 -0.413875 -0.389506 -0.329234 -0.356631 0.175947 -0.317658 -0.388065 -0.319629 -0.224543 -0.218401 -0.322022 -0.240213 -0.234831 -0.249653 0.231768 -0.527609 0.222075 0.223485 0.228193 0.262807 0.249849 0.252791 0.301132 0.254676 0.299129 0.367607 0.226585 0.226126 0.240136 0.228519 0.227791 0.226002 0.226788 0.226854 0.244521 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 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.284853 -0.335994 -0.319333 -0.268457 -0.074774 0.038480 0.417580 0.363265 0.303730 0.362612 -0.185683 -0.126698 -0.079386 -0.103840 0.175947 -0.016526 -0.133389 -0.020500 0.002041 0.007725 -0.081886 -0.011694 -0.007040 -0.023651 0.231768 0.170554 0.00000 -8.90238919e-01 7.32615357e-01 5.19209770e-02 4.43334335e+02 8.18852524e+00 2.52920379e+02 -3.67462150e+00 6.38802745e+00 1.09757186e+02 -11.8379 -6.7216 -2.5518 -2.2091 -0.0013 0.0006 0.0015 11.7194 17.6025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.9150 11.6922 16.7977 30.8981 35.6381 63.2012 67.9661 77.4092 93.9652 100.1248 110.8791 164.0705 172.7826 187.4513 193.4471 230.7837 236.5596 262.4756 284.8531 309.0687 316.6249 344.0923 362.8459 401.4415 416.0355 448.4900 454.2419 475.3615 484.7746 488.2852 513.8519 553.6011 557.9931 580.2987 614.4950 620.6181 626.1655 671.0626 702.0257 709.0534 711.1047 726.9815 727.4541 743.3009 749.8168 760.4442 775.1508 806.2679 813.0228 830.3904 832.5439 852.2735 855.7145 863.9126 912.4902 933.6941 947.3937 959.7681 960.3026 978.9212 979.1308 982.6142 989.9979 995.2973 995.8345 1000.6245 1014.9021 1027.7348 1041.6551 1085.2381 1108.4935 1112.6995 1116.0486 1147.5825 1159.8978 1163.3099 1172.3026 1175.0321 1182.6357 1186.4950 1202.5487 1206.0117 1223.2438 1234.5369 1256.3651 1297.0634 1307.9234 1313.1148 1355.7775 1378.2712 1391.0693 1396.4831 1421.1448 1428.2974 1440.0750 1450.8655 1463.8360 1465.7223 1468.6232 1480.7294 1485.8850 1490.3598 1521.0382 1589.3537 1596.0380 1604.8357 1613.3211 1618.5635 1619.6969 1669.8433 2932.5622 2966.3082 2992.7961 3056.6136 3114.2247 3127.7697 3128.0747 3137.1480 3141.5541 3154.7267 3156.0941 3158.5705 3159.7709 3170.5074 3171.7436 3176.9949 3190.7260 3205.7015 3516.8791 3.7971 6.0646 3.7271 5.6714 6.7909 7.5270 5.2894 4.5708 3.8155 4.1965 5.6410 5.6418 5.9626 2.3586 4.8453 3.3048 1.5978 4.1176 6.4126 3.8829 5.7238 5.9137 7.3387 2.8334 3.1218 3.5616 3.2821 7.0317 3.8990 5.7638 2.5230 5.3250 3.8608 6.1575 6.6890 6.9039 6.6119 6.8526 2.2320 4.2556 6.2774 2.8409 4.5052 1.5716 1.3697 1.3038 6.0721 5.2667 1.2633 4.0987 1.7017 1.3869 1.2502 6.2380 1.3319 1.3518 1.3308 6.1324 1.4271 1.4100 1.2976 6.9494 6.1419 8.3312 1.3448 2.6473 1.7407 2.1358 2.0554 1.5733 2.0005 1.3086 1.2586 1.7184 2.2536 1.6777 1.0542 1.0899 1.6796 1.1373 2.4487 1.2315 2.0055 4.7095 1.9247 1.2800 1.7163 1.3900 1.7559 6.3702 3.7561 6.3800 3.6790 1.4812 2.1319 1.8635 1.4832 1.0555 1.2179 1.3045 2.3341 2.0640 2.7611 7.8941 6.2205 5.9653 6.4799 6.2107 6.1962 9.8601 1.0577 1.0325 1.1025 1.1044 1.0874 1.0868 1.1000 1.0858 1.0928 1.0913 1.0880 1.0973 1.0899 1.0971 1.0980 1.0975 1.0956 1.0944 1.0759 0.0001 0.0005 0.0006 0.0032 0.0051 0.0177 0.0144 0.0161 0.0198 0.0248 0.0409 0.0895 0.1049 0.0488 0.1068 0.1037 0.0527 0.1671 0.3066 0.2185 0.3381 0.4125 0.5693 0.2690 0.3184 0.4221 0.3990 0.9362 0.5399 0.8097 0.3925 0.9615 0.7083 1.2217 1.4882 1.5667 1.5274 1.8182 0.6481 1.2606 1.8702 0.8846 1.4047 0.5116 0.4537 0.4442 2.1496 2.0172 0.4920 1.6652 0.6949 0.5935 0.5394 2.7431 0.6534 0.6943 0.7038 3.3282 0.7754 0.7961 0.7330 3.9533 3.5467 4.8625 0.7857 1.5617 1.0564 1.3291 1.3140 1.0917 1.4483 0.9546 0.9237 1.3333 1.7864 1.3377 0.8536 0.8866 1.3841 0.9433 2.0863 1.0553 1.7680 4.2290 1.7899 1.2687 1.7298 1.4121 1.9016 7.1298 4.2824 7.3307 4.3778 1.7804 2.6048 2.3112 1.8726 1.3360 1.5477 1.6852 3.0363 2.7011 3.7637 11.7487 9.3361 9.0519 9.9371 9.5863 9.5773 16.1987 5.3594 5.3525 5.8183 6.0793 6.2138 6.2645 6.3417 6.2960 6.3547 6.3994 6.3854 6.4500 6.4115 6.4978 6.5080 6.5264 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