Gaussian 09 GINC-KIMIK2075 CBGUSER 000252604 EM64L-G09RevD.01 15-Feb-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 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,10,15,16,17,18,8,9,7,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s6;s8s9;;;s1s3s11;s2s4s12;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s7;s8;s9;s3;s4;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3542.inp" -scrdir="/scratch/" chk=000252604.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 000252604 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 14 14 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 14.0030740 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 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 2 2 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 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 13 14 5 13 28 6 14 29 7 8 7 9 25 10 26 10 27 30 13 15 16 14 17 18 19 31 20 32 21 33 22 34 23 35 23 36 24 37 24 38 39 40 1.2121 1.2121 1.4309 1.4148 1.0237 1.4309 1.4148 1.0237 1.4087 1.4045 1.4087 1.4045 1.0841 1.3954 1.094 1.3954 1.094 1.0921 1.501 1.4005 1.4005 1.501 1.4005 1.4005 1.398 1.0912 1.3976 1.0901 1.398 1.0912 1.3976 1.0901 1.3988 1.0895 1.3993 1.0892 1.3988 1.0895 1.3993 1.0892 1.0899 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 6 6 14 3 3 7 4 4 7 5 5 6 5 5 10 6 6 10 8 8 9 13 13 15 14 14 17 1 1 3 2 2 4 11 11 19 11 11 20 12 12 21 12 12 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 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 13 28 28 14 29 29 7 8 8 7 9 9 6 25 25 10 26 26 10 27 27 9 30 30 15 16 16 17 18 18 3 11 11 4 12 12 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 22 40 40 126.3482 115.7859 117.8571 126.348 115.786 117.8573 116.8356 122.3737 120.7904 116.8354 122.3738 120.7905 118.8106 120.5948 120.5946 119.0573 120.6484 120.2942 119.0575 120.6481 120.2944 121.4936 119.2533 119.2532 118.886 120.4638 120.6151 118.8884 120.4614 120.6151 123.2175 124.1852 112.5948 123.2178 124.1848 112.5949 119.5275 120.0902 120.38 119.534 120.3096 120.1514 119.5275 120.0913 120.3788 119.5338 120.3087 120.1524 120.0732 119.8567 120.069 120.0722 119.9028 120.0244 120.0731 119.8557 120.0701 120.0723 119.9035 120.0236 120.1746 119.9172 119.9076 120.1746 119.9181 119.9066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 28 28 5 5 28 28 14 14 29 29 6 6 29 29 3 3 8 8 3 3 7 7 4 4 9 9 4 4 7 7 5 5 26 26 6 6 27 27 15 15 16 16 13 13 16 16 13 13 15 15 17 17 18 18 14 14 18 18 14 14 17 17 11 11 31 31 11 11 32 32 12 12 33 33 12 12 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 5 5 5 5 13 13 13 13 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 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 7 8 7 8 1 11 1 11 7 9 7 9 2 12 2 12 6 25 6 25 10 26 10 26 5 25 5 25 10 27 10 27 9 30 9 30 8 30 8 30 1 3 1 3 19 31 19 31 20 32 20 32 2 4 2 4 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 24 38 24 38 20 39 20 39 19 39 19 39 22 40 22 40 21 40 21 40 -178.5331 1.686 0.3559 -179.425 1.0727 -179.482 -177.7959 1.6495 -178.5914 1.6229 0.3074 -179.4782 1.0773 -179.472 -177.8012 1.6494 -179.7272 0.2754 0.0574 -179.94 179.6634 -0.4007 -0.109 179.8269 -179.7374 0.26 0.0519 -179.9507 179.6702 -0.389 -0.1072 179.8337 0.0525 -179.9468 -179.8836 0.117 0.0544 -179.9462 -179.8866 0.1128 63.6405 -115.7986 -114.2178 66.3431 -178.5633 0.8794 -0.7084 178.7344 178.3012 -0.8872 0.4802 -178.7082 63.6598 -115.7846 -114.1982 66.3573 -178.5625 0.8797 -0.7079 178.7343 178.3009 -0.8859 0.4801 -178.7067 0.4281 -179.9617 -179.0131 0.5972 0.0286 -179.689 179.2183 -0.4993 0.4276 -179.9636 -179.013 0.5958 0.0283 -179.6887 179.2164 -0.5007 0.0747 179.7762 -179.5347 0.1668 -0.3049 179.9936 179.4123 -0.2892 0.0748 179.7756 -179.5332 0.1676 -0.3046 179.9945 179.4122 -0.2887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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= 11840 LenP2D= 36846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.72D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00754 0.01210 0.01283 0.01293 0.01395 0.01432 0.01444 0.01497 0.01670 0.01775 0.01777 0.01883 0.01973 0.01990 0.02023 0.02077 0.02084 0.02086 0.02090 0.02094 0.02099 0.02100 0.02101 0.02103 0.02105 0.02105 0.02107 0.02109 0.02110 0.02112 0.02113 0.02124 0.02150 0.02170 0.02372 0.04798 0.14573 0.15431 0.15846 0.15981 0.15991 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16055 0.21219 0.21922 0.21999 0.22000 0.22005 0.22101 0.22229 0.23192 0.23229 0.23479 0.23497 0.23610 0.23840 0.24266 0.24989 0.24998 0.25009 0.25895 0.31494 0.32343 0.33952 0.34362 0.34561 0.34673 0.34677 0.34780 0.34804 0.34828 0.34834 0.34874 0.34882 0.34900 0.34901 0.35415 0.36253 0.40888 0.41041 0.41285 0.41446 0.41674 0.41701 0.41775 0.42352 0.43014 0.43269 0.43748 0.43760 0.43863 0.44360 0.45322 0.45563 0.45616 0.45656 0.45795 0.45826 0.45990 0.46202 0.47234 0.53080 0.81415 0.98992 RFO step: Lambda=-1.18412960D-07. 1 2 3 0.00164587 0.00000221 0.00000000 0.00000163 0.00000133 0.00000133 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 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 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 2.39883 2.39881 2.69090 2.64144 1.93149 2.69087 2.64145 1.93148 2.67878 2.68494 2.67878 2.68491 2.07862 2.66497 2.06035 2.66497 2.06036 2.07032 2.85226 2.68058 2.68485 2.85230 2.68058 2.68486 2.66414 2.06886 2.66878 2.07404 2.66414 2.06885 2.66878 2.07404 2.67449 2.06989 2.67222 2.07015 2.67449 2.06989 2.67221 2.07015 2.07028 2.07028 2.24553 2.01350 2.02303 2.24540 2.01356 2.02309 2.04150 2.15175 2.08994 2.04158 2.15165 2.08995 2.10931 2.08693 2.08694 2.06842 2.08829 2.12645 2.06842 2.08830 2.12645 2.14030 2.07145 2.07144 2.04519 2.15774 2.07981 2.04518 2.15776 2.07979 2.15658 2.12087 2.00559 2.15649 2.12088 2.00568 2.10234 2.06169 2.11912 2.10011 2.11041 2.07145 2.10235 2.06169 2.11912 2.10012 2.11040 2.07145 2.09680 2.09164 2.09474 2.09661 2.09140 2.09508 2.09680 2.09165 2.09473 2.09661 2.09141 2.09508 2.09041 2.09751 2.09519 2.09041 2.09752 2.09519 -3.10487 0.04011 -0.01680 3.12818 0.06458 -3.09578 -3.02324 0.09959 -3.10440 0.04052 -0.01641 3.12852 0.06393 -3.09521 -3.02382 0.10023 -3.13525 0.00633 0.00308 -3.13852 3.13206 -0.01545 -0.00606 3.12961 -3.13530 0.00630 0.00309 -3.13849 3.13213 -0.01544 -0.00605 3.12957 0.00305 -3.13855 -3.13249 0.00910 0.00303 -3.13857 -3.13245 0.00914 0.39492 -2.72834 -2.71397 0.44596 -3.13545 -0.00225 -0.02504 3.10815 3.12868 0.04083 0.02040 -3.06744 0.39589 -2.72856 -2.71288 0.44586 -3.13542 -0.00218 -0.02512 3.10812 3.12863 0.04084 0.02048 -3.06732 0.01051 -3.13435 -3.12240 0.01592 -0.00125 -3.12824 3.08778 -0.03921 0.01055 -3.13430 -3.12241 0.01592 -0.00129 -3.12825 3.08770 -0.03927 0.00891 3.13756 -3.12941 -0.00076 -0.01351 3.14101 3.11345 -0.01522 0.00891 3.13755 -3.12941 -0.00077 -0.01351 3.14102 3.11342 -0.01524 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00002 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 -0.00003 -0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00008 0.00003 -0.00003 0.00007 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00005 0.00002 -0.00004 0.00004 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 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0.00000 0.00001 -0.00005 -0.00003 -0.00001 -0.00014 0.00010 -0.00003 -0.00010 0.00004 -0.00011 0.00003 0.00000 -0.00014 0.00010 -0.00003 -0.00010 0.00004 -0.00011 0.00003 -0.00010 -0.00009 -0.00010 -0.00006 0.00000 -0.00006 -0.00005 0.00001 -0.00006 0.00002 -0.00006 0.00006 0.00001 -0.00005 0.00001 -0.00004 -0.00001 0.00001 0.00009 0.00002 -0.00017 0.00006 0.00003 -0.00018 -0.00009 -0.00002 0.00013 0.00000 -0.00010 -0.00001 0.00013 0.00000 0.00007 -0.00001 -0.00011 -0.00001 0.00007 -0.00001 -0.00010 -0.00001 -0.00001 -0.00001 -0.00002 0.00015 -0.00012 0.00013 0.00008 -0.00021 0.00012 -0.00011 -0.00002 0.00004 0.00001 -0.00005 0.00005 -0.00002 -0.00003 -0.00001 0.00005 -0.00004 0.00001 0.00005 -0.00007 0.00001 -0.00001 0.00000 -0.00014 0.00010 0.00004 -0.00014 0.00009 0.00006 0.00013 -0.00014 0.00004 0.00022 -0.00023 -0.00003 -0.00001 -0.00005 0.00006 -0.00002 0.00016 -0.00013 -0.00001 -0.00004 0.00005 -0.00004 0.00017 -0.00012 0.00001 0.00000 -0.00001 0.00001 -0.00007 0.00007 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00008 -0.00022 0.00012 -0.00002 -0.00104 0.00097 -0.00124 0.00077 0.00001 -0.00008 0.00002 -0.00007 0.00122 -0.00133 0.00121 -0.00135 -0.00018 -0.00019 -0.00005 -0.00006 0.00025 0.00019 0.00011 0.00005 -0.00015 -0.00014 -0.00007 -0.00006 0.00020 0.00018 0.00011 0.00009 -0.00007 -0.00006 0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00226 0.00029 0.00194 -0.00003 -0.00016 -0.00032 0.00014 -0.00001 0.00014 0.00004 -0.00018 -0.00028 -0.00036 0.00213 -0.00071 0.00178 -0.00005 -0.00030 0.00028 0.00003 0.00004 -0.00005 -0.00031 -0.00040 -0.00003 0.00011 0.00014 0.00028 0.00010 0.00011 0.00020 0.00021 -0.00010 0.00004 0.00016 0.00030 0.00017 0.00013 0.00026 0.00023 -0.00006 0.00002 -0.00020 -0.00012 0.00002 -0.00006 0.00001 -0.00007 -0.00005 0.00005 -0.00019 -0.00009 0.00002 -0.00008 0.00005 -0.00005 -0.00010 -0.00009 -0.00013 -0.00009 0.00000 -0.00008 -0.00007 0.00001 -0.00006 0.00002 -0.00006 0.00005 0.00003 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00017 0.00005 -0.00020 0.00013 0.00006 -0.00022 -0.00009 -0.00001 0.00013 0.00002 -0.00010 0.00000 0.00013 0.00002 0.00008 0.00000 -0.00012 0.00000 0.00008 0.00000 -0.00011 0.00000 -0.00001 -0.00001 -0.00008 0.00020 -0.00010 0.00009 0.00012 -0.00020 0.00016 -0.00015 -0.00001 0.00007 -0.00001 -0.00005 0.00006 -0.00003 -0.00003 -0.00002 0.00006 -0.00003 0.00000 0.00006 -0.00006 0.00002 -0.00001 -0.00001 -0.00012 0.00008 0.00003 -0.00011 0.00005 0.00005 0.00012 -0.00009 0.00000 0.00023 -0.00018 -0.00010 -0.00001 -0.00003 0.00004 -0.00002 0.00018 -0.00016 -0.00001 -0.00002 0.00003 -0.00004 0.00018 -0.00014 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00007 -0.00001 0.00000 0.00001 0.00002 -0.00009 0.00007 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00002 0.00008 -0.00023 0.00033 0.00003 -0.00082 0.00087 -0.00108 0.00061 0.00013 -0.00008 0.00022 0.00001 0.00144 -0.00143 0.00134 -0.00153 -0.00033 -0.00032 -0.00003 -0.00003 0.00040 0.00051 0.00008 0.00019 -0.00025 -0.00026 -0.00005 -0.00005 0.00030 0.00047 0.00008 0.00025 -0.00005 -0.00005 -0.00017 -0.00017 -0.00003 -0.00003 -0.00020 -0.00020 0.00217 0.00051 0.00235 0.00069 0.00000 -0.00002 -0.00017 -0.00019 -0.00016 -0.00020 0.00003 -0.00002 -0.00052 0.00228 -0.00038 0.00242 0.00012 -0.00001 -0.00002 -0.00014 -0.00026 -0.00030 -0.00012 -0.00016 0.00019 0.00022 0.00021 0.00024 0.00009 0.00012 0.00015 0.00017 0.00010 0.00014 0.00023 0.00027 0.00016 0.00014 0.00021 0.00019 -0.00007 -0.00012 -0.00010 -0.00015 -0.00007 -0.00002 -0.00010 -0.00004 -0.00006 -0.00009 -0.00009 -0.00012 -0.00007 -0.00004 -0.00006 -0.00002 2.39873 2.39873 2.69077 2.64135 1.93149 2.69079 2.64138 1.93148 2.67872 2.68495 2.67872 2.68497 2.07866 2.66493 2.06036 2.66494 2.06035 2.07033 2.85242 2.68064 2.68465 2.85242 2.68064 2.68465 2.66404 2.06885 2.66891 2.07407 2.66404 2.06885 2.66891 2.07406 2.67457 2.06988 2.67211 2.07014 2.67457 2.06988 2.67210 2.07014 2.07027 2.07027 2.24545 2.01369 2.02293 2.24549 2.01368 2.02289 2.04166 2.15160 2.08992 2.04164 2.15164 2.08990 2.10937 2.08691 2.08691 2.06840 2.08835 2.12642 2.06842 2.08835 2.12639 2.14033 2.07143 2.07143 2.04507 2.15782 2.07984 2.04507 2.15781 2.07984 2.15670 2.12078 2.00558 2.15671 2.12071 2.00558 2.10234 2.06166 2.11916 2.10009 2.11059 2.07129 2.10234 2.06167 2.11915 2.10008 2.11058 2.07131 2.09680 2.09164 2.09474 2.09662 2.09132 2.09515 2.09679 2.09165 2.09474 2.09663 2.09132 2.09515 2.09039 2.09755 2.09518 2.09039 2.09755 2.09517 -3.10478 0.03988 -0.01647 3.12820 0.06376 -3.09491 -3.02432 0.10020 -3.10427 0.04044 -0.01619 3.12852 0.06537 -3.09663 -3.02248 0.09870 -3.13558 0.00600 0.00305 -3.13855 3.13246 -0.01494 -0.00598 3.12981 -3.13555 0.00605 0.00304 -3.13855 3.13242 -0.01498 -0.00597 3.12981 0.00300 -3.13860 -3.13265 0.00894 0.00299 -3.13859 -3.13266 0.00894 0.39708 -2.72782 -2.71162 0.44666 -3.13545 -0.00227 -0.02521 3.10797 3.12852 0.04063 0.02043 -3.06746 0.39537 -2.72628 -2.71326 0.44828 -3.13530 -0.00218 -0.02514 3.10797 3.12837 0.04053 0.02037 -3.06747 0.01070 -3.13413 -3.12220 0.01616 -0.00116 -3.12812 3.08793 -0.03904 0.01066 -3.13417 -3.12217 0.01619 -0.00113 -3.12811 3.08791 -0.03907 0.00885 3.13744 -3.12950 -0.00091 -0.01358 3.14099 3.11335 -0.01526 0.00885 3.13746 -3.12950 -0.00089 -0.01359 3.14097 3.11337 -0.01526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000015 0.009490 0.001646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.615145e-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 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 13 14 5 13 28 6 14 29 7 8 7 9 25 10 26 10 27 30 13 15 16 14 17 18 19 31 20 32 21 33 22 34 23 35 23 36 24 37 24 38 39 40 1.2694 1.2694 1.424 1.3978 1.0221 1.4239 1.3978 1.0221 1.4176 1.4208 1.4175 1.4208 1.1 1.4102 1.0903 1.4102 1.0903 1.0956 1.5093 1.4185 1.4208 1.5094 1.4185 1.4208 1.4098 1.0948 1.4123 1.0975 1.4098 1.0948 1.4123 1.0975 1.4153 1.0953 1.4141 1.0955 1.4153 1.0953 1.4141 1.0955 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 6 6 14 3 3 7 4 4 7 5 5 6 5 5 10 6 6 10 8 8 9 13 13 15 14 14 17 1 1 3 2 2 4 11 11 19 11 11 20 12 12 21 12 12 22 15 15 23 16 16 23 17 17 24 18 18 24 19 19 20 21 21 22 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 13 28 28 14 29 29 7 8 8 7 9 9 6 25 25 10 26 26 10 27 27 9 30 30 15 16 16 17 18 18 3 11 11 4 12 12 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 24 38 38 20 39 39 22 40 40 128.6597 115.3648 115.9111 128.6522 115.3685 115.9148 116.9692 123.286 119.7445 116.9738 123.2807 119.7453 120.8548 119.5724 119.5728 118.5119 119.6504 121.8369 118.5118 119.6506 121.8367 122.6303 118.6851 118.6846 117.1807 123.6293 119.1641 117.1801 123.6304 119.1633 123.5628 121.5167 114.9116 123.5577 121.5178 114.9167 120.4553 118.1263 121.4166 120.3274 120.9175 118.6853 120.4557 118.126 121.4165 120.3278 120.917 118.6852 120.1379 119.8423 120.0195 120.1269 119.8283 120.0395 120.1379 119.8425 120.0194 120.1268 119.8289 120.039 119.7715 120.1786 120.0457 119.7716 120.1788 120.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 28 28 5 5 28 28 14 14 29 29 6 6 29 29 3 3 8 8 3 3 7 7 4 4 9 9 4 4 7 7 5 5 26 26 6 6 27 27 15 15 16 16 13 13 16 16 13 13 15 15 17 17 18 18 14 14 18 18 14 14 17 17 11 11 31 31 11 11 32 32 12 12 33 33 12 12 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 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 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 5 5 5 5 13 13 13 13 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 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 7 8 7 8 1 11 1 11 7 9 7 9 2 12 2 12 6 25 6 25 10 26 10 26 5 25 5 25 10 27 10 27 9 30 9 30 8 30 8 30 1 3 1 3 19 31 19 31 20 32 20 32 2 4 2 4 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 24 38 24 38 20 39 20 39 19 39 19 39 22 40 22 40 21 40 21 -177.8957 2.2982 -0.9626 179.2313 3.7001 -177.375 -173.219 5.706 -177.869 2.3217 -0.94 179.2507 3.6629 -177.3423 -173.252 5.7428 -179.6367 0.3625 0.1767 -179.8242 179.4538 -0.8855 -0.3472 179.3135 -179.6396 0.3612 0.1768 -179.8224 179.4576 -0.8849 -0.3467 179.3109 0.1746 -179.8254 -179.4783 0.5217 0.1734 -179.8266 -179.4763 0.5237 22.627 -156.3222 -155.499 25.5519 -179.648 -0.129 -1.4349 178.0841 179.26 2.3396 1.1691 -175.7513 22.6827 -156.3348 -155.4366 25.546 -179.6461 -0.1248 -1.4394 178.0819 179.2576 2.3398 1.1735 -175.7442 0.6024 -179.5848 -178.9006 0.9122 -0.0717 -179.2349 176.9168 -2.2465 0.6047 -179.5824 -178.9006 0.9122 -0.0739 -179.2356 176.912 -2.2498 0.5107 179.7692 -179.3018 -0.0433 -0.7741 179.9664 178.3874 -0.8721 0.5106 179.7686 -179.3019 -0.044 -0.7741 179.967 178.3859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.278776 4.278196 3.764433 3.764367 2.433179 2.433165 2.797290 1.410244 1.410239 0.000000 2.427479 9.168730 2.451385 7.229759 3.833525 6.184954 4.837455 4.564469 6.668805 5.956659 0.000000 9.169154 2.427507 7.229957 2.451479 6.185097 3.833544 4.837659 6.668767 4.564232 5.956453 9.554862 0.000000 1.269404 7.939447 1.397790 6.186650 2.543279 4.996574 3.766615 3.078761 5.295362 4.482613 1.509349 8.599181 0.000000 7.939713 1.269398 6.186591 1.397795 4.996507 2.543191 3.766606 5.295187 3.078496 4.482353 8.598955 1.509371 7.501902 0.000000 2.863555 10.380353 3.697372 8.507125 4.998321 7.408458 6.102171 5.508440 7.768907 6.914745 1.418503 10.852292 2.499261 9.862886 0.000000 3.696010 9.350871 2.936592 7.247010 4.325485 6.407280 5.004784 5.331895 7.130202 6.645699 1.420761 9.420482 2.583008 8.635247 2.448454 0.000000 10.380750 2.863762 8.507276 3.697474 7.408575 4.998368 6.102348 7.768862 5.508259 6.914560 10.852264 1.418500 9.863049 2.499272 12.164859 10.705589 0.000000 9.351464 3.695892 7.247500 2.936729 6.407625 4.325553 5.005193 7.130275 5.331622 6.645505 9.420754 1.420768 8.635759 2.583048 10.705853 9.160351 2.448447 0.000000 4.261962 11.587627 4.877100 9.607215 6.248517 8.598952 7.240523 6.868610 9.066605 8.275293 2.454986 11.880971 3.809181 10.987903 1.409800 2.825718 13.207910 11.623300 0.000000 4.861476 10.678640 4.331684 8.515315 5.727412 7.756464 6.346698 6.730083 8.528618 8.054248 2.457505 10.593189 3.866335 9.904479 2.825299 1.412257 11.881279 10.221974 2.447470 0.000000 11.588129 4.262115 9.607530 4.877232 8.599188 6.248605 7.240812 9.066632 6.868426 8.275124 11.881107 2.454990 10.988219 3.809200 13.208053 11.623222 1.409802 2.825713 14.179536 12.720318 0.000000 10.679314 4.861398 8.515934 4.331837 7.756898 5.727516 6.347179 8.528746 6.729824 8.054070 10.593611 2.457517 9.905112 3.866374 11.881673 10.222159 2.825298 1.412257 12.720535 11.190708 2.447467 0.000000 5.092043 11.725694 5.135096 9.613592 6.557680 8.754326 7.347986 7.397166 9.405698 8.779830 2.839409 11.765721 4.347121 11.009429 2.448290 2.449242 13.080694 11.404852 1.415279 1.414078 13.956847 12.404272 0.000000 11.726319 5.092074 9.614112 5.135246 8.754699 6.557789 7.348403 9.405800 7.396942 8.779661 11.766059 2.839416 11.009953 4.347150 13.081015 11.404977 2.448290 2.449237 13.957011 12.404235 1.415278 1.414074 13.645935 0.000000 4.883544 4.883454 2.624861 2.624949 2.181378 2.181379 1.099960 3.449816 3.449812 3.897250 4.789296 4.789679 4.018916 4.019013 6.112622 4.670894 6.112943 4.671614 7.099205 5.907446 7.099686 5.908259 7.014217 7.014903 0.000000 2.204117 6.376131 2.752457 5.361517 2.177178 3.939754 3.440777 1.090288 3.465249 2.190813 4.289133 7.756744 2.793324 6.372078 5.016248 5.274682 8.843945 8.209999 6.412990 6.618712 10.150698 9.606358 7.107461 10.495348 4.346699 0.000000 6.376667 2.203480 5.361542 2.752339 3.939769 2.177176 3.440780 3.465255 1.090295 2.190813 7.756797 4.288709 6.372269 2.792968 8.844016 8.209927 5.015904 5.274151 10.150691 9.606226 6.412594 6.618162 10.495253 7.106968 4.346699 4.372618 0.000000 3.221583 6.903537 1.022098 4.805766 2.078296 3.943204 2.527700 3.381601 4.764841 4.511461 2.523078 7.062622 2.060849 6.197737 3.863934 2.525217 8.376590 6.902749 4.832833 3.851044 9.371491 8.085182 4.830372 9.244871 2.277086 3.755343 5.832315 0.000000 6.903886 3.221590 4.805865 1.022093 3.943335 2.078318 2.527832 4.764919 3.381562 4.511469 7.062448 2.523300 6.197857 2.060889 8.376456 6.902235 3.864123 2.525626 9.371165 8.084505 4.833096 3.851452 9.244308 4.830720 2.277279 5.832395 3.755245 4.554362 0.000000 4.713837 4.713178 4.657008 4.656919 3.423004 3.422987 3.892854 2.161537 2.161528 1.095564 6.669197 6.668874 5.164493 5.164174 7.498081 7.477808 7.497777 7.477455 8.890079 8.875059 8.889759 8.874694 9.507606 9.507255 4.992814 2.511495 2.511484 5.485181 5.485161 0.000000 2.520836 10.446148 3.976291 8.731839 5.098730 7.535861 6.330491 5.343200 7.711207 6.718301 2.162153 11.125901 2.651041 10.040878 1.094791 3.430263 12.425833 11.067033 2.189785 3.919677 13.532258 12.299817 3.449555 13.477560 6.509386 4.686039 8.753170 4.371350 8.717311 7.168155 0.000000 4.041873 8.606811 2.688876 6.467219 3.920803 5.742092 4.363536 5.070419 6.584188 6.272924 2.196710 8.560108 2.838481 7.839609 3.450761 1.097537 9.811360 8.305000 3.921949 2.164961 10.697393 9.339824 3.433801 10.485312 3.916787 5.212296 7.635836 2.070144 6.064832 7.181126 4.344225 0.000000 10.446427 2.521211 8.731809 3.976360 7.535845 5.098747 6.330540 7.711085 5.343063 6.718113 11.125707 2.162147 10.040859 2.651035 12.425687 11.066613 1.094790 3.430257 13.531986 12.299289 2.189785 3.919674 13.477116 3.449552 6.509520 8.753009 4.685823 8.717246 4.371444 7.167882 12.622360 10.186770 0.000000 8.607453 4.041630 6.467824 2.688999 5.742500 3.920847 4.364019 6.584272 5.070091 6.272698 8.560481 2.196708 7.840244 2.838516 9.811709 8.305082 3.450747 1.097534 10.697540 9.339700 3.921937 2.164958 10.485245 3.433791 3.917685 7.635929 5.211697 6.065484 2.070643 7.180733 10.187281 7.500876 4.344211 0.000000 4.917937 12.518644 5.826962 10.583830 7.156294 9.538434 8.205568 7.662990 9.931839 9.065270 3.445402 12.875669 4.672543 11.955240 2.173507 3.921045 14.210891 12.620071 1.095337 3.440723 15.196772 13.724539 2.180344 14.973828 8.110471 7.110129 11.005798 5.851134 10.377819 9.605168 2.525616 5.017113 14.522980 11.678463 0.000000 5.820854 10.991090 5.004210 8.770308 6.335433 8.156983 6.766695 7.440993 9.046551 8.704152 3.448324 10.698251 4.754692 10.137824 3.920606 2.175681 11.954037 10.246867 3.441069 1.095474 12.700825 11.113793 2.179590 12.313774 6.187766 7.436069 10.101188 4.372152 8.238057 9.579487 5.014824 2.484278 12.426003 9.390125 4.347312 0.000000 12.519118 4.918156 10.584097 5.827089 9.538640 7.156386 8.205826 9.931854 7.662835 9.065113 12.875768 3.445405 11.955501 4.672557 14.211000 12.619972 2.173512 3.921039 15.196750 13.724313 1.095336 3.440718 14.973653 2.180341 8.110896 11.005786 7.109788 10.378096 5.851368 9.604865 14.523210 11.678300 2.525620 5.017101 16.218415 13.692417 0.000000 10.991862 5.820723 8.771097 5.004372 8.157522 6.335555 6.767268 9.046737 7.440720 8.703981 10.698855 3.448340 10.138632 4.754739 11.954592 10.247245 3.920605 2.175689 12.701198 11.113972 3.441063 1.095475 12.313971 2.179583 6.188735 10.101389 7.435477 8.238939 4.372600 9.579108 12.426682 9.390453 5.014822 2.484288 13.692787 10.977338 4.347302 0.000000 6.162160 12.744022 6.207570 10.593257 7.631115 9.785425 8.372754 8.491295 10.476143 9.871554 3.934953 12.685417 5.442498 11.989469 3.441248 3.441614 13.999384 12.260165 2.182223 2.179716 14.825152 13.199567 1.095545 14.454732 7.977301 8.198837 11.564725 5.846927 10.172896 10.602928 4.358806 4.334545 14.431075 11.330609 2.513998 2.511039 15.844580 13.048711 0.000000 12.744697 6.162191 10.593855 6.207726 9.785849 7.631238 8.373211 10.476276 8.491073 9.871392 12.685847 3.934960 11.990070 5.442527 13.999786 12.260401 3.441249 3.441608 14.825404 13.199645 2.182224 2.179709 14.454833 1.095544 7.978045 11.564856 8.198329 10.173555 5.847285 10.602568 14.431589 11.330798 4.358806 4.334534 15.844836 13.048638 2.513997 2.511023 15.223690 0.000000 0.5230076 0.0769859 0.0678890 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= 258 258 258 258 258 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 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= 11788 LenP2D= 36669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.14D-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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.91749470365 -1029.78968511409 0.127809589562 -1030.20352394784 -0.413838833753 -1030.24070263742 -0.037178689584 -1030.34843457536 -0.107731937936 -1030.35583739420 -0.007402818838 -1030.35661769287 -0.000780298670 -1030.35672066691 -0.000102974045 -1030.35672695165 -0.000006284733 -1030.35652379572 0.000203155926 -1030.35653249318 -0.000008697456 -1030.35653083532 0.000001657853 -1030.35653287104 -0.000002035713 -1030.35653291359 -0.000000042552 -1030.35653291517 -0.000000001586 -1030.35653291527 -0.000000000093 -1030.35653291530 -0.000000000031 -1030.35653292 17 1.026264356961e+03 -5.855870244354e+03 2.071110840253e+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. -1.63987461e-03 -2.77148671e+00 5.90575026e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 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 -0.021933858 0.072106226 -0.005119141 0.022020534 0.072093419 0.004805364 0.000217970 0.004915686 0.001600934 -0.000214309 0.004908560 -0.001619931 -0.012273356 -0.014799678 0.000914582 0.012253438 -0.014825277 -0.000857167 0.000007512 0.009923952 -0.000012966 -0.012688820 0.013648692 0.000407246 0.012705171 0.013637061 -0.000454187 0.000003039 0.005320276 -0.000010119 0.007742147 0.007608704 -0.001686811 -0.007734725 0.007615299 0.001650325 0.028075394 -0.069697886 0.003586503 -0.028154564 -0.069670152 -0.003282438 -0.002817830 0.004754745 -0.007332913 0.005950829 -0.001467304 0.005917562 0.002830590 0.004775601 0.007316030 -0.005957030 -0.001473295 -0.005901550 -0.006067899 -0.000259996 -0.008767419 -0.001713682 -0.006557182 0.008568985 0.006066008 -0.000221711 0.008770182 0.001714873 -0.006598639 -0.008538968 -0.007898059 -0.008624362 0.001228550 0.007884189 -0.008641541 -0.001208395 -0.000005841 -0.009394191 0.000015781 0.002501244 -0.003462926 -0.000087696 -0.002507615 -0.003459796 0.000098406 -0.003505872 0.000988847 -0.000252006 0.003508167 0.000987937 0.000240661 0.000001231 0.001969816 -0.000003066 0.000701065 0.002023856 -0.001728112 0.002606777 0.000843478 0.003017414 -0.000699108 0.002031820 0.001720479 -0.002609256 0.000832631 -0.003019059 -0.002464694 -0.000727605 -0.003171377 -0.000640225 -0.002388172 0.003541383 0.002465389 -0.000719350 0.003173308 0.000635259 -0.002401926 -0.003531828 -0.002829452 -0.002795870 0.000216684 0.002825371 -0.002799746 -0.000205227 0.072106226 0.014705087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.37864149830 -1030.37869008322 -0.000048584919 -1030.37869008291 0.000000000310 -1030.37869020147 -0.000000118565 -1030.37869030660 -0.000000105131 -1030.37869031379 -0.000000007190 -1030.37869031424 -0.000000000448 -1030.37869031425 -0.000000000011 -1030.37869031424 0.000000000013 -1030.37869031 9 1.025203261437e+03 -5.825041612707e+03 2.056220383191e+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. (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 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 -18.743052 -18.743045 -14.051123 -14.051119 -10.014178 -10.014171 -9.962888 -9.962875 -9.933893 -9.933887 -9.929950 -9.929949 -9.925080 -9.925080 -9.924414 -9.924413 -9.921389 -9.921388 -9.919103 -9.919008 -9.919004 -9.907070 -9.899041 -9.899022 -0.957078 -0.956842 -0.874309 -0.868459 -0.794977 -0.793637 -0.772646 -0.712989 -0.705641 -0.692006 -0.691973 -0.683574 -0.675367 -0.608394 -0.598534 -0.572417 -0.568701 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85919 0.97221 0.86726 1.29932 1.05524 1.02313 0.43327 0.23292 0.38355 1.13251 0.85919 0.97221 0.86726 1.29916 1.05539 1.02315 0.43315 0.23289 0.38369 1.15914 0.83110 0.82178 0.75996 0.97193 0.98643 1.16229 0.11854 0.19072 0.48234 1.15914 0.83110 0.82178 0.75996 0.97196 0.98641 1.16229 0.11851 0.19079 0.48228 1.17439 0.81408 0.76678 0.29401 0.84234 0.92223 0.80592 -0.15478 -0.21795 0.19513 1.17439 0.81408 0.76678 0.29400 0.84252 0.92208 0.80591 -0.15490 -0.21784 0.19517 1.17425 0.81407 0.73530 0.59926 0.90846 0.90875 0.83733 0.21527 0.23154 0.29284 1.17434 0.81409 0.75020 0.56226 0.96435 0.89328 0.77252 0.12770 0.09068 0.23735 1.17434 0.81409 0.75020 0.56228 0.96444 0.89323 0.77249 0.12785 0.09049 0.23734 1.17441 0.81406 0.75476 0.55214 0.91596 0.94692 0.74059 -0.09185 0.13279 0.24961 1.17437 0.81390 0.75335 0.47548 0.90311 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0.17554 1.17444 0.81416 0.75872 0.52608 0.90940 0.90614 0.78051 0.09211 0.08852 0.17606 0.51584 0.27534 0.50524 0.18379 0.50523 0.18377 0.49805 0.19264 0.49805 0.19266 0.51512 0.25684 0.50987 0.21493 0.51711 0.26549 0.50987 0.21495 0.51711 0.26544 0.51514 0.25022 0.51553 0.25365 0.51514 0.25022 0.51553 0.25365 0.51519 0.25030 0.51519 0.25030 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 N N 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 -0.258607 -0.258597 -0.484234 -0.484222 0.557848 0.557806 -0.717072 -0.386768 -0.386737 -0.189381 0.248549 0.248626 0.132430 0.132390 -0.343146 -0.359690 -0.343084 -0.359782 -0.222071 -0.236249 -0.222095 -0.236224 -0.226139 -0.226138 0.208820 0.310973 0.311006 0.309302 0.309293 0.228039 0.275201 0.217401 0.275178 0.217450 0.234636 0.230816 0.234634 0.230819 0.234508 0.234509 0.00000 -1.36890304e-03 -2.90270929e+00 5.21498216e-03 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-0.000000696 0.000002178 0.000000661 0.000000836 0.000002206 0.000000208 300.2261999999998 AuxInfo=1/0/N:23,24,19,20,21,22,10,15,16,17,18,8,9,7,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s6;s8s9;;;s1s3s11;s2s4s12;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s7;s8;s9;s3;s4;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000252604 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,20,21,22,10,15,16,17,18,8,9,7,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s6;s8s9;;;s1s3s11;s2s4s12;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s7;s8;s9;s3;s4;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4208.inp" -scrdir="/scratch/" chk=000252604-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 000252604 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 14 14 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 14.0030740 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 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 2 2 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| 0.000094 0.000028 0.003083 0.000910 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.326966e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.2392730929 272 640 272 83 83 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 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,20,21,22,10,15,16,17,18,8,9,7,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s6;s8s9;;;s1s3s11;s2s4s12;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s7;s8;s9;s3;s4;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.191243 0.000000 2.350981 6.719685 0.000000 6.720011 2.350925 4.841815 0.000000 2.990431 5.396707 1.423964 3.737178 0.000000 5.397055 2.990170 3.737150 1.423948 2.465772 0.000000 4.382712 4.382483 2.422392 2.422434 1.417551 1.417547 0.000000 2.914125 5.361400 2.503414 4.271628 1.420807 2.849520 2.454921 0.000000 5.361897 2.913597 4.271648 2.503327 2.849529 1.420796 2.454917 2.474335 0.000000 4.278776 4.278196 3.764432 3.764367 2.433179 2.433165 2.797291 1.410244 1.410239 0.000000 2.427479 9.168729 2.451385 7.229758 3.833524 6.184953 4.837455 4.564469 6.668805 5.956659 0.000000 9.169153 2.427508 7.229956 2.451479 6.185096 3.833545 4.837659 6.668767 4.564232 5.956453 9.554861 0.000000 1.269404 7.939447 1.397790 6.186650 2.543280 4.996574 3.766616 3.078762 5.295362 4.482613 1.509348 8.599182 0.000000 7.939713 1.269398 6.186590 1.397796 4.996506 2.543191 3.766606 5.295188 3.078496 4.482354 8.598954 1.509371 7.501903 0.000000 2.863555 10.380352 3.697372 8.507124 4.998321 7.408458 6.102171 5.508440 7.768907 6.914745 1.418503 10.852291 2.499261 9.862886 0.000000 3.696011 9.350871 2.936592 7.247009 4.325486 6.407279 5.004784 5.331895 7.130202 6.645699 1.420761 9.420481 2.583008 8.635247 2.448454 0.000000 10.380751 2.863762 8.507276 3.697475 7.408576 4.998369 6.102348 7.768863 5.508260 6.914560 10.852264 1.418501 9.863050 2.499272 12.164859 10.705590 0.000000 9.351464 3.695892 7.247500 2.936729 6.407626 4.325553 5.005193 7.130275 5.331622 6.645505 9.420754 1.420768 8.635760 2.583048 10.705853 9.160351 2.448447 0.000000 4.261962 11.587626 4.877100 9.607214 6.248517 8.598951 7.240522 6.868610 9.066604 8.275292 2.454985 11.880970 3.809180 10.987903 1.409800 2.825718 13.207910 11.623300 0.000000 4.861476 10.678640 4.331685 8.515315 5.727412 7.756464 6.346699 6.730084 8.528618 8.054248 2.457506 10.593189 3.866334 9.904480 2.825300 1.412257 11.881280 10.221975 2.447470 0.000000 11.588129 4.262115 9.607530 4.877232 8.599187 6.248606 7.240811 9.066632 6.868426 8.275124 11.881107 2.454990 10.988220 3.809200 13.208052 11.623222 1.409801 2.825713 14.179536 12.720318 0.000000 10.679314 4.861398 8.515935 4.331838 7.756898 5.727516 6.347178 8.528746 6.729824 8.054071 10.593611 2.457517 9.905113 3.866374 11.881673 10.222159 2.825298 1.412257 12.720535 11.190709 2.447467 0.000000 5.092043 11.725693 5.135096 9.613592 6.557680 8.754326 7.347986 7.397166 9.405698 8.779830 2.839409 11.765720 4.347120 11.009429 2.448290 2.449242 13.080694 11.404852 1.415279 1.414078 13.956847 12.404272 0.000000 11.726318 5.092074 9.614112 5.135246 8.754698 6.557789 7.348402 9.405799 7.396942 8.779660 11.766059 2.839416 11.009953 4.347149 13.081014 11.404977 2.448289 2.449237 13.957010 12.404235 1.415278 1.414074 13.645935 0.000000 4.883544 4.883453 2.624861 2.624949 2.181378 2.181379 1.099959 3.449816 3.449812 3.897251 4.789295 4.789679 4.018916 4.019013 6.112621 4.670894 6.112944 4.671614 7.099205 5.907446 7.099687 5.908260 7.014216 7.014904 0.000000 2.204117 6.376131 2.752457 5.361516 2.177179 3.939754 3.440778 1.090288 3.465249 2.190813 4.289133 7.756744 2.793325 6.372078 5.016248 5.274683 8.843945 8.210000 6.412989 6.618712 10.150698 9.606359 7.107461 10.495348 4.346699 0.000000 6.376667 2.203480 5.361541 2.752340 3.939769 2.177177 3.440780 3.465255 1.090294 2.190813 7.756797 4.288709 6.372269 2.792968 8.844015 8.209927 5.015905 5.274151 10.150690 9.606227 6.412594 6.618163 10.495252 7.106968 4.346699 4.372617 0.000000 3.221583 6.903537 1.022099 4.805766 2.078297 3.943204 2.527700 3.381601 4.764842 4.511462 2.523077 7.062622 2.060849 6.197737 3.863933 2.525216 8.376590 6.902749 4.832832 3.851043 9.371492 8.085182 4.830371 9.244872 2.277086 3.755343 5.832315 0.000000 6.903886 3.221590 4.805865 1.022093 3.943336 2.078318 2.527832 4.764920 3.381562 4.511470 7.062447 2.523299 6.197857 2.060889 8.376456 6.902235 3.864123 2.525626 9.371165 8.084506 4.833096 3.851452 9.244308 4.830719 2.277280 5.832396 3.755246 4.554363 0.000000 4.713837 4.713177 4.657007 4.656919 3.423004 3.422987 3.892854 2.161537 2.161528 1.095563 6.669196 6.668874 5.164494 5.164174 7.498081 7.477808 7.497778 7.477455 8.890079 8.875059 8.889759 8.874695 9.507606 9.507255 4.992814 2.511495 2.511483 5.485181 5.485161 0.000000 2.520837 10.446148 3.976292 8.731839 5.098731 7.535861 6.330491 5.343201 7.711207 6.718301 2.162154 11.125901 2.651041 10.040878 1.094792 3.430264 12.425833 11.067034 2.189785 3.919677 13.532258 12.299818 3.449555 13.477560 6.509386 4.686039 8.753170 4.371350 8.717311 7.168156 0.000000 4.041874 8.606811 2.688877 6.467218 3.920803 5.742092 4.363536 5.070420 6.584189 6.272925 2.196710 8.560109 2.838481 7.839609 3.450761 1.097537 9.811361 8.305001 3.921948 2.164961 10.697394 9.339824 3.433800 10.485312 3.916787 5.212297 7.635837 2.070144 6.064833 7.181126 4.344226 0.000000 10.446427 2.521212 8.731809 3.976360 7.535845 5.098748 6.330540 7.711085 5.343063 6.718113 11.125707 2.162147 10.040859 2.651035 12.425687 11.066613 1.094791 3.430257 13.531985 12.299290 2.189784 3.919675 13.477115 3.449552 6.509520 8.753010 4.685823 8.717246 4.371444 7.167882 12.622361 10.186770 0.000000 8.607452 4.041630 6.467823 2.688999 5.742499 3.920847 4.364018 6.584272 5.070090 6.272698 8.560481 2.196708 7.840245 2.838516 9.811709 8.305082 3.450747 1.097534 10.697539 9.339701 3.921937 2.164959 10.485245 3.433791 3.917685 7.635929 5.211697 6.065484 2.070642 7.180733 10.187281 7.500876 4.344211 0.000000 4.917937 12.518644 5.826962 10.583829 7.156295 9.538434 8.205569 7.662991 9.931839 9.065271 3.445402 12.875669 4.672543 11.955240 2.173508 3.921045 14.210892 12.620071 1.095337 3.440723 15.196772 13.724540 2.180344 14.973828 8.110471 7.110130 11.005798 5.851134 10.377820 9.605169 2.525617 5.017113 14.522981 11.678463 0.000000 5.820855 10.991090 5.004211 8.770307 6.335434 8.156983 6.766695 7.440993 9.046552 8.704152 3.448324 10.698251 4.754691 10.137824 3.920606 2.175680 11.954038 10.246868 3.441068 1.095474 12.700825 11.113794 2.179590 12.313774 6.187766 7.436069 10.101188 4.372152 8.238057 9.579487 5.014825 2.484278 12.426003 9.390125 4.347312 0.000000 12.519118 4.918156 10.584097 5.827090 9.538641 7.156387 8.205826 9.931854 7.662835 9.065113 12.875768 3.445406 11.955501 4.672558 14.211000 12.619972 2.173511 3.921039 15.196749 13.724314 1.095337 3.440718 14.973653 2.180341 8.110896 11.005787 7.109789 10.378097 5.851368 9.604865 14.523210 11.678300 2.525620 5.017101 16.218416 13.692417 0.000000 10.991862 5.820723 8.771096 5.004372 8.157521 6.335555 6.767266 9.046737 7.440719 8.703980 10.698854 3.448339 10.138632 4.754738 11.954592 10.247244 3.920605 2.175688 12.701197 11.113972 3.441063 1.095475 12.313971 2.179583 6.188735 10.101389 7.435477 8.238939 4.372600 9.579108 12.426682 9.390453 5.014822 2.484288 13.692787 10.977338 4.347302 0.000000 6.162160 12.744021 6.207571 10.593256 7.631115 9.785425 8.372754 8.491296 10.476143 9.871554 3.934953 12.685417 5.442498 11.989469 3.441248 3.441614 13.999384 12.260165 2.182224 2.179716 14.825152 13.199567 1.095545 14.454732 7.977301 8.198837 11.564725 5.846926 10.172896 10.602928 4.358806 4.334544 14.431075 11.330609 2.513999 2.511039 15.844581 13.048711 0.000000 12.744697 6.162191 10.593854 6.207726 9.785848 7.631239 8.373211 10.476276 8.491073 9.871392 12.685847 3.934960 11.990070 5.442527 13.999786 12.260401 3.441248 3.441608 14.825404 13.199645 2.182224 2.179709 14.454833 1.095545 7.978046 11.564856 8.198330 10.173555 5.847284 10.602568 14.431589 11.330798 4.358805 4.334534 15.844836 13.048638 2.513997 2.511023 15.223690 0.000000 C20H16N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,20,21,22,10,15,16,17,18,8,9,7,11,12,5,6,13,14,3,4,1,2/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5s6;s5;s6;s8s9;;;s1s3s11;s2s4s12;s11;s11;s12;s12;s15;s16;s17;s18;s19s20;s21s22;s7;s8;s9;s3;s4;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5230076 0.0769859 0.0678890 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= 11788 LenP2D= 36669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.14D-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= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.94418672664 -1030.04590459783 -0.101717871185 -1030.14434024623 -0.098435648400 -1029.56851804613 0.575822200104 -1030.34305085006 -0.774532803930 -1030.37381868981 -0.030767839757 -1030.37846627793 -0.004647588116 -1030.37862602716 -0.000159749234 -1030.37866142132 -0.000035394158 -1030.37867665882 -0.000015237495 -1030.37868446842 -0.000007809609 -1030.37868022981 0.000004238614 -1030.37868544641 -0.000005216600 -1030.37868569140 -0.000000244993 -1030.37868569834 -0.000000006939 -1030.37868569864 -0.000000000295 -1030.37868569869 -0.000000000052 -1030.37868569870 -0.000000000009 -1030.37868570 18 1.025203302055e+03 -5.825041712265e+03 2.056220451419e+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= 620000000 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= 1.57D-14 1.00D-09 XBig12= 9.22D+02 1.61D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 2.39D+02 4.75D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.03D+00 8.75D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 4.11D-04 1.56D-03. 93 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.58D-07 3.05D-05. 17 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 1.50D-11 2.78D-07. 2 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.83D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.297 0.001 258.891 21.728 -0.001 108.704 679.385 0.008 558.193 63.297 0.004 182.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4356.100S 2018-02-15T23:02:23.000+01:00 -18.74305 -18.74304 -14.05112 -14.05112 -10.01418 -10.01417 -9.96289 -9.96287 -9.93389 -9.93389 -9.92995 -9.92995 -9.92508 -9.92508 -9.92441 -9.92441 -9.92139 -9.92139 -9.91910 -9.91901 -9.91900 -9.90707 -9.89904 -9.89902 -0.95708 -0.95684 -0.87431 -0.86846 -0.79498 -0.79364 -0.77265 -0.71299 -0.70564 -0.69201 -0.69197 -0.68357 -0.67537 -0.60839 -0.59853 -0.57242 -0.56870 -0.56251 -0.55616 -0.53962 -0.52300 -0.50015 -0.49772 -0.48255 -0.45438 -0.44567 -0.44050 -0.42807 -0.41857 -0.41752 -0.40329 -0.40265 -0.39866 -0.39055 -0.39024 -0.38773 -0.38647 -0.38220 -0.36303 -0.36008 -0.34876 -0.33824 -0.33118 -0.32747 -0.32612 -0.32344 -0.31707 -0.31563 -0.31518 -0.28958 -0.26054 -0.24477 -0.24464 -0.24154 -0.24129 -0.21315 -0.21086 -0.20853 -0.19530 -0.08587 -0.08441 -0.05498 -0.05496 -0.03911 -0.03164 0.00052 0.01667 0.03941 0.04312 0.07868 0.08613 0.09256 0.09324 0.09707 0.10715 0.11813 0.11840 0.12643 0.12812 0.14295 0.14525 0.14537 0.14915 0.15123 0.15707 0.16418 0.17066 0.17860 0.17938 0.19545 0.19923 0.20127 0.20234 0.21062 0.22159 0.22866 0.24434 0.24571 0.25181 0.25293 0.25942 0.26139 0.26780 0.26948 0.27975 0.28131 0.28549 0.29434 0.29456 0.29994 0.30237 0.31829 0.32213 0.32397 0.32401 0.33017 0.33732 0.34002 0.34192 0.34265 0.35106 0.35242 0.35671 0.36226 0.36780 0.36874 0.37047 0.37756 0.38284 0.38753 0.38977 0.39325 0.39406 0.40094 0.40612 0.40741 0.40829 0.41358 0.41650 0.41988 0.42431 0.43243 0.44528 0.44738 0.46127 0.46213 0.46434 0.47146 0.47359 0.48282 0.49059 0.49209 0.51603 0.52092 0.52493 0.54883 0.55450 0.57258 0.58245 0.60067 0.60966 0.61008 0.61049 0.61667 0.62205 0.63560 0.64211 0.64567 0.64904 0.65817 0.68082 0.70104 0.70488 0.71074 0.72993 0.75237 0.76274 0.79268 0.79710 0.82464 0.82860 0.84305 0.86366 0.86595 0.89796 0.90175 0.90725 0.91044 0.92231 0.92962 0.94486 0.94574 0.96557 0.97551 0.98602 0.99072 1.01862 1.02153 1.02910 1.04516 1.04892 1.07733 1.09759 1.10209 1.12649 1.13760 1.15468 1.16193 1.16350 1.19634 1.23621 1.24982 1.26713 1.29097 1.29819 1.31065 1.38206 1.38684 1.43993 1.46271 1.47194 1.48596 1.71118 1.71918 22.25074 22.29275 22.32895 22.48627 22.48878 22.53803 22.53862 22.56131 22.56279 22.57810 22.57917 22.64608 22.64849 22.65337 22.66146 22.66264 22.69361 22.75871 22.75979 22.77732 31.49368 31.50583 41.55706 41.55889 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 N N 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 -0.258608 -0.258599 -0.484227 -0.484221 0.557847 0.557808 -0.717067 -0.386773 -0.386743 -0.189382 0.248561 0.248634 0.132427 0.132396 -0.343143 -0.359696 -0.343079 -0.359788 -0.222072 -0.236244 -0.222099 -0.236218 -0.226146 -0.226144 0.208818 0.310975 0.311008 0.309300 0.309292 0.228040 0.275195 0.217403 0.275171 0.217453 0.234636 0.230814 0.234636 0.230816 0.234510 0.234511 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 N N C C C C C C C C C C C C C C C C C C C C -0.258608 -0.258599 -0.174927 -0.174929 0.557847 0.557808 -0.508248 -0.075798 -0.075735 0.038658 0.248561 0.248634 0.132427 0.132396 -0.067948 -0.142293 -0.067908 -0.142336 0.012565 -0.005430 0.012537 -0.005402 0.008364 0.008367 0.00000 -3.80079820e-04 -2.90271777e+00 -1.03303328e-04 4.20296918e+02 6.88196848e-04 2.58891072e+02 2.17280848e+01 -1.18884024e-03 1.08704292e+02 -5.2313 -0.0006 -0.0005 0.0004 2.2642 5.6780 20.7142 22.7868 34.7530 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 20.7140 22.7765 34.7528 46.0920 50.8874 60.1436 92.6910 93.5603 153.9306 165.7821 180.5357 192.9221 232.7084 268.5434 271.8802 291.8046 314.0713 393.6579 402.3583 402.9888 411.5615 423.4821 458.7922 477.2488 483.6118 561.4401 591.5912 600.5943 613.5161 614.3397 636.6927 654.6868 663.2459 684.2842 688.4096 688.5331 695.6417 703.6714 703.7995 767.1710 789.6251 793.2032 817.8610 852.2784 853.3769 859.7733 865.9183 870.2995 927.2733 934.0901 938.1831 938.3747 981.5109 982.9192 982.9784 989.4258 989.5013 1004.2359 1005.9738 1005.9901 1024.3822 1026.9162 1081.3648 1083.4897 1096.0375 1097.2095 1103.3790 1174.4370 1174.4880 1182.2801 1191.2526 1192.0059 1212.2197 1243.3660 1249.9345 1300.8846 1313.6327 1318.6605 1322.8229 1384.2107 1384.5006 1385.8233 1387.8315 1433.1909 1434.5758 1471.9971 1478.9720 1481.1177 1517.2786 1530.3835 1576.8265 1578.1305 1603.5942 1608.9520 1609.5402 1610.6178 1612.2554 1623.8336 3087.6900 3113.4772 3113.5240 3132.9959 3133.0034 3144.8375 3145.9000 3145.9153 3159.2940 3159.3091 3170.8791 3170.9263 3202.6944 3206.2779 3531.9803 3532.1550 4.4484 4.2304 6.0406 5.4738 4.3223 7.1269 5.8906 6.0567 5.3891 4.9539 6.7679 5.1004 5.0862 4.3430 4.9750 5.9234 8.3249 6.2059 2.8397 2.8723 5.0935 4.2889 3.2875 4.7150 4.6324 6.1173 2.4962 4.8249 5.9604 6.3063 1.2129 2.4194 3.4314 5.0533 4.5732 6.1065 1.9943 1.5358 1.5335 5.6799 2.3611 2.5094 1.2522 1.6626 1.3005 3.0133 2.0747 4.6361 2.5168 1.4419 1.3670 1.9744 5.9197 1.4479 1.4629 5.0379 5.0184 1.3122 1.3461 1.3458 2.4900 2.2505 1.8409 1.6325 1.5830 2.6227 2.3595 1.0580 1.0574 1.1146 1.1158 1.1157 1.7772 2.3471 3.2638 2.3308 1.4690 1.3440 1.5181 8.7936 8.5710 2.7293 8.2944 2.2338 2.2431 2.3255 2.2521 2.5155 2.0794 2.5573 6.5275 5.2250 6.4939 5.8349 5.9009 6.4477 3.9837 5.7813 1.0909 1.0878 1.0878 1.0868 1.0868 1.0902 1.0919 1.0919 1.0957 1.0957 1.1005 1.1005 1.0930 1.0966 1.0758 1.0758 0.0011 0.0013 0.0043 0.0069 0.0066 0.0152 0.0298 0.0312 0.0752 0.0802 0.1300 0.1118 0.1623 0.1845 0.2167 0.2972 0.4838 0.5666 0.2709 0.2748 0.5083 0.4532 0.4077 0.6327 0.6383 1.1361 0.5147 1.0254 1.3218 1.4023 0.2897 0.6110 0.8893 1.3941 1.2769 1.7057 0.5686 0.4480 0.4475 1.9696 0.8674 0.9302 0.4935 0.7116 0.5580 1.3124 0.9166 2.0689 1.2750 0.7412 0.7089 1.0243 3.3600 0.8242 0.8328 2.9058 2.8950 0.7797 0.8026 0.8024 1.5395 1.3983 1.2683 1.1291 1.1204 1.8603 1.6925 0.8598 0.8594 0.9180 0.9329 0.9340 1.5387 2.1378 3.0044 2.3240 1.4935 1.3770 1.5651 9.9271 9.6798 3.0883 9.4126 2.7033 2.7198 2.9688 2.9024 3.2513 2.8205 3.5289 9.5623 7.6669 9.8389 8.8996 9.0068 9.8546 6.1011 8.9817 6.1277 6.2129 6.2131 6.2852 6.2852 6.3527 6.3666 6.3667 6.4434 6.4434 6.5195 6.5197 6.6056 6.6421 7.9073 7.9080 0.0003 0.6043 0.0615 0.0004 0.0092 8.8433 2.7317 0.0610 1.6786 2.9193 0.1104 0.3539 19.2222 0.0338 3.2191 13.7685 1.1024 3.0864 0.1115 0.0711 2.9831 1.2793 6.7205 1.3714 11.1540 38.1314 0.9512 2.0180 3.3866 0.2843 75.6252 0.4952 2.4125 27.3477 0.1857 6.4865 27.0181 200.2654 19.3878 0.3112 35.7636 9.3943 26.3871 0.0225 2.5675 2.3422 92.2352 31.7192 16.0759 0.4535 0.3775 3.8867 0.0025 4.1887 0.8955 0.0788 1.7378 6.2952 2.9048 1.5765 5.8457 12.5812 2.6728 45.1818 20.0003 5.5897 2.8907 2.9168 0.2961 6.7203 24.5227 2.2073 6.7460 200.0073 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