Gaussian 09 GINC-KIMIK2025 CBGUSER 000290477 EM64L-G09RevD.01 12-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 298.1888999999998 0 1 AuxInfo=1/0/N:22,23,16,13,17,18,20,21,12,11,15,9,14,19,8,10,6,5,7,3,4,2,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:40OOO1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s1;;s2s8;s9s10;s8;s9s12;s5;s6s9;s1;s14;s14;s7;s17s19;s18s19;s16;s2;s11;s12;s13;s15;s16;s16;s17;s18;s5;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9243.inp" -scrdir="/scratch/" chk=000290477.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 000290477 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 7 8 8 9 9 9 10 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 8 16 10 23 7 7 6 14 32 15 19 10 12 11 13 15 11 24 13 25 26 17 18 27 22 28 29 20 30 21 31 20 21 33 34 35 36 37 38 39 40 1.3784 1.4656 1.3746 1.45 1.2233 1.2222 1.3692 1.4096 1.0248 1.3073 1.4642 1.4254 1.3962 1.4057 1.4016 1.4755 1.3985 1.093 1.3997 1.0868 1.0882 1.4192 1.4162 1.1007 1.516 1.1034 1.1034 1.3872 1.0874 1.3846 1.0934 1.4072 1.4106 1.0968 1.0969 1.0966 1.0988 1.0988 1.0949 1.0951 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 14 5 3 3 4 1 1 10 11 11 13 2 2 8 9 9 10 8 8 13 9 9 12 5 5 17 6 6 9 1 1 1 22 22 28 14 14 20 14 14 21 7 7 20 17 17 19 18 18 19 16 16 16 35 35 36 2 2 2 38 38 39 1 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 23 14 32 32 15 4 19 19 10 12 12 13 15 15 8 11 11 10 24 24 13 25 25 12 26 26 17 18 18 9 27 27 22 28 29 28 29 29 20 30 30 21 31 31 20 21 21 19 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.8037 118.2438 118.6712 122.2209 119.1072 119.0085 124.254 117.7817 117.9643 115.3716 125.0112 119.6171 119.8074 121.541 118.6507 127.5971 112.5873 119.8154 120.1067 120.9022 118.9908 120.1519 120.9188 118.9293 120.5014 120.5196 118.9785 117.0677 122.5577 120.3746 119.1759 125.7716 115.0518 102.9333 108.411 108.4681 112.8317 112.8376 110.8901 119.5062 120.8564 119.6374 119.6303 119.8124 120.5573 119.6457 119.705 120.6493 119.9259 120.7303 119.3439 119.9138 120.8249 119.2613 111.251 111.403 111.3946 107.9082 107.9106 106.7678 110.0932 110.0531 101.6981 110.9877 111.8213 111.8238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 8 23 23 10 10 10 14 32 6 6 32 32 5 5 3 3 4 4 1 1 12 12 1 1 10 10 13 13 15 15 11 11 15 15 11 11 13 13 2 2 8 8 8 8 25 25 5 5 18 18 5 5 17 17 1 1 1 28 28 28 29 29 29 14 14 30 30 14 14 31 31 7 7 21 21 7 7 20 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 8 16 16 16 10 10 23 23 23 6 6 14 14 14 14 15 15 19 19 19 19 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 10 12 22 28 29 8 11 38 39 40 15 15 17 18 17 18 9 27 20 21 20 21 2 11 2 11 13 25 13 25 10 24 10 24 12 26 12 26 6 27 6 27 9 24 9 24 9 26 9 26 20 30 20 30 21 31 21 31 35 36 37 35 36 37 35 36 37 19 33 19 33 19 34 19 34 17 33 17 33 18 34 18 34 -179.0475 1.083 179.4563 -60.8052 59.6848 1.0187 -179.1674 60.956 -61.6951 179.6378 -179.3915 0.3159 -179.7913 0.2104 0.4921 -179.5063 -179.863 0.4599 0.0045 179.9949 -179.9892 0.0012 -0.1347 -179.9367 179.7423 -0.0597 179.8108 -0.1679 -0.0535 179.9678 0.0425 179.8497 179.693 -0.4998 -0.157 -179.8782 -179.8175 0.4612 16.3495 -163.9397 -163.9962 15.7146 -179.7652 0.424 0.0649 -179.746 0.1624 179.888 -179.8584 -0.1328 179.9681 0.0039 -0.0335 -179.9977 -179.9684 0.086 0.0333 -179.9123 179.8098 -59.7397 59.3618 63.1762 -176.3732 -57.2718 -63.4864 56.9642 176.0657 0.0169 -179.9824 179.9816 -0.0178 -0.0166 179.9979 179.9286 -0.0569 179.9899 -0.0107 -0.0004 179.999 -179.9902 -0.0044 0.0002 179.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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= 14878 NPrTT= 76779 LenC2= 11078 LenP2D= 34753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.55D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00416 0.00580 0.00733 0.00826 0.00845 0.01169 0.01607 0.01634 0.01727 0.01756 0.01830 0.01885 0.01896 0.01985 0.02001 0.02017 0.02023 0.02055 0.02075 0.02079 0.02090 0.02104 0.02111 0.02149 0.02157 0.02167 0.02451 0.02895 0.04085 0.05492 0.05656 0.05757 0.05809 0.09588 0.10168 0.10669 0.11083 0.13501 0.14967 0.15396 0.15733 0.15836 0.15957 0.15987 0.15996 0.16000 0.16001 0.16004 0.16037 0.16057 0.16076 0.16133 0.16402 0.21180 0.21494 0.22010 0.22013 0.22103 0.22357 0.23069 0.23545 0.24166 0.24761 0.24794 0.24945 0.24986 0.25014 0.25521 0.25716 0.28041 0.30679 0.31232 0.33234 0.33310 0.33528 0.33769 0.33830 0.33884 0.34030 0.34052 0.34082 0.34255 0.34358 0.34425 0.34486 0.34980 0.35041 0.35137 0.35205 0.35526 0.36454 0.37541 0.38809 0.40429 0.41050 0.41897 0.43060 0.43415 0.43611 0.43625 0.44041 0.44865 0.45388 0.46189 0.46335 0.47750 0.48588 0.51561 0.55331 0.57417 0.64869 0.68845 0.94132 RFO step: Lambda= 0.00000000D+00. 1 2 3 0.00188355 0.00000615 0.00000000 0.00000563 0.00000004 0.00000004 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 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 2.64470 2.79706 2.65298 2.79401 2.45244 2.45084 2.60590 2.63682 1.94826 2.49601 2.77047 2.71531 2.67626 2.69104 2.68285 2.76200 2.65125 2.06625 2.66299 2.06655 2.07234 2.69724 2.69574 2.09723 2.88358 2.09510 2.09580 2.64665 2.07275 2.64715 2.06309 2.67645 2.67785 2.06538 2.06592 2.08825 2.08509 2.08447 2.09242 2.08205 2.07949 2.06052 2.05930 2.11432 2.10081 2.06805 2.04954 2.15611 2.06301 2.06407 2.03418 2.16754 2.08131 2.06899 2.13004 2.08414 2.15382 2.03965 2.08670 2.11866 2.09665 2.06786 2.10293 2.10034 2.07984 2.10761 2.09203 2.08354 2.07327 2.11813 2.09179 2.12929 2.12153 2.03236 1.86426 1.90281 1.90791 1.94503 1.94342 1.89962 2.09951 2.09361 2.09007 2.09052 2.07431 2.11835 2.08212 2.08682 2.11425 2.08075 2.12261 2.07983 2.08955 2.11689 2.07674 1.91852 1.93474 1.93174 1.89123 1.89318 1.89337 1.92452 1.93942 1.82775 1.92309 1.91599 1.93111 3.07537 -0.04687 -3.11859 -1.01478 1.05987 0.97697 -2.24855 1.02568 -1.11193 3.08574 -3.13576 0.00285 3.13569 -0.00522 -0.00297 3.13930 3.14044 0.00173 0.00032 -3.14126 -3.14116 0.00045 -0.04821 -3.10374 3.07502 0.01950 3.10509 -0.02233 -0.01666 3.13911 -0.00707 3.14126 3.14127 0.00642 0.01009 -3.13552 -3.13808 -0.00050 0.00733 -3.13700 -3.12745 0.01140 -3.06875 0.06621 -0.00769 3.12727 0.00182 -3.13578 3.12940 -0.00819 -3.13960 0.00148 0.00132 -3.14079 3.13962 -0.00233 -0.00128 3.13996 3.12751 -1.06522 1.03655 1.05092 3.14137 -1.04004 -1.07380 1.01665 3.11843 -0.00026 3.14109 -3.14134 0.00001 0.00019 -3.14148 -3.14104 0.00048 3.14077 -0.00059 -0.00084 3.14098 -3.14073 0.00094 0.00088 -3.14063 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00017 0.00002 0.00015 0.00015 -0.00001 -0.00014 -0.00058 -0.00062 0.00067 0.00066 0.00067 0.00316 0.00298 0.00422 0.00415 0.00421 0.00010 -0.00003 0.00011 0.00009 0.00024 0.00022 -0.00002 0.00008 -0.00003 -0.00003 -0.00002 -0.00003 -0.00033 -0.00016 -0.00030 -0.00012 0.00016 0.00008 0.00012 0.00005 0.00005 0.00016 0.00002 0.00013 -0.00005 -0.00004 -0.00003 -0.00002 0.00015 0.00007 0.00013 0.00004 0.00024 0.00013 0.00004 -0.00007 -0.00003 -0.00004 0.00004 0.00003 0.00002 0.00003 0.00003 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00023 0.00021 0.00019 0.00027 0.00025 0.00023 0.00026 0.00024 0.00022 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 2.64468 2.79707 2.65302 2.79398 2.45245 2.45085 2.60588 2.63683 1.94826 2.49601 2.77049 2.71531 2.67624 2.69108 2.68286 2.76199 2.65122 2.06625 2.66300 2.06655 2.07234 2.69724 2.69574 2.09723 2.88359 2.09510 2.09580 2.64665 2.07275 2.64714 2.06309 2.67645 2.67786 2.06538 2.06592 2.08826 2.08509 2.08446 2.09244 2.08210 2.07947 2.06053 2.05882 2.11432 2.10081 2.06805 2.04949 2.15611 2.06301 2.06406 2.03407 2.16762 2.08134 2.06899 2.13008 2.08410 2.15340 2.04002 2.08673 2.11862 2.09666 2.06789 2.10286 2.10037 2.07987 2.10766 2.09198 2.08354 2.07326 2.11812 2.09180 2.12930 2.12152 2.03237 1.86426 1.90277 1.90794 1.94504 1.94341 1.89963 2.09950 2.09360 2.09008 2.09052 2.07430 2.11837 2.08211 2.08681 2.11427 2.08074 2.12262 2.07983 2.08954 2.11691 2.07673 1.91852 1.93472 1.93174 1.89123 1.89321 1.89336 1.92435 1.93944 1.82789 1.92323 1.91598 1.93097 3.07478 -0.04748 -3.11792 -1.01411 1.06054 0.98013 -2.24557 1.02990 -1.10779 3.08995 -3.13566 0.00282 3.13580 -0.00512 -0.00274 3.13953 3.14042 0.00180 0.00028 -3.14129 -3.14118 0.00043 -0.04854 -3.10389 3.07473 0.01938 3.10524 -0.02225 -0.01653 3.13916 -0.00702 3.14142 3.14130 0.00655 0.01003 -3.13556 -3.13810 -0.00051 0.00749 -3.13694 -3.12732 0.01144 -3.06851 0.06634 -0.00765 3.12720 0.00179 -3.13582 3.12945 -0.00816 -3.13958 0.00151 0.00135 -3.14075 3.13962 -0.00233 -0.00130 3.13994 3.12775 -1.06501 1.03674 1.05119 -3.14156 -1.03981 -1.07354 1.01689 3.11864 -0.00029 3.14108 -3.14137 -0.00001 0.00018 -3.14147 -3.14104 0.00049 3.14076 -0.00061 -0.00084 3.14097 -3.14071 0.00094 0.00090 -3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.015181 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.877895e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 5 5 6 7 8 8 9 9 9 10 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 23 8 16 10 23 7 7 6 14 32 15 19 10 12 11 13 15 11 24 13 25 26 17 18 27 22 28 29 20 30 21 31 20 21 33 34 35 36 37 38 39 40 1.3995 1.4801 1.4039 1.4785 1.2978 1.2969 1.379 1.3953 1.031 1.3208 1.4661 1.4369 1.4162 1.424 1.4197 1.4616 1.403 1.0934 1.4092 1.0936 1.0966 1.4273 1.4265 1.1098 1.5259 1.1087 1.1091 1.4005 1.0969 1.4008 1.0917 1.4163 1.4171 1.093 1.0932 1.1051 1.1034 1.1031 1.1073 1.1018 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 6 6 14 5 3 3 4 1 1 10 11 11 13 2 2 8 9 9 10 8 8 13 9 9 12 5 5 17 6 6 9 1 1 1 22 22 28 14 14 20 14 14 21 7 7 20 17 17 19 18 18 19 16 16 16 35 35 36 2 2 2 38 38 39 1 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 23 14 32 32 15 4 19 19 10 12 12 13 15 15 8 11 11 10 24 24 13 25 25 12 26 26 17 18 18 9 27 27 22 28 29 28 29 29 20 30 30 21 31 31 20 21 21 19 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.0589 117.9891 121.1414 120.3677 118.4907 117.43 123.5359 118.2019 118.2623 116.5498 124.1909 119.2502 118.5443 122.0424 119.4123 123.4049 116.8635 119.5588 121.3904 120.1289 118.4795 120.4888 120.3404 119.1659 120.7571 119.8644 119.3781 118.7897 121.3597 119.8507 121.9995 121.5547 116.4456 106.8145 109.0229 109.3152 111.4419 111.3496 108.8405 120.2928 119.9549 119.7523 119.7781 118.8494 121.3725 119.2965 119.5657 121.1378 119.2181 121.6164 119.1655 119.7225 121.289 118.9885 109.9234 110.8523 110.6804 108.3597 108.471 108.4822 110.2671 111.1208 104.7222 110.1848 109.7779 110.6445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 8 23 23 10 10 10 14 32 6 6 32 32 5 5 3 3 4 4 1 1 12 12 1 1 10 10 13 13 15 15 11 11 15 15 11 11 13 13 2 2 8 8 8 8 25 25 5 5 18 18 5 5 17 17 1 1 1 28 28 28 29 29 29 14 14 30 30 14 14 31 31 7 7 21 21 7 7 20 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 8 16 16 16 10 10 23 23 23 6 6 14 14 14 14 15 15 19 19 19 19 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 10 12 22 28 29 8 11 38 39 40 15 15 17 18 17 18 9 27 20 21 20 21 2 11 2 11 13 25 13 25 10 24 10 24 12 26 12 26 6 27 6 27 9 24 9 24 9 26 9 26 20 30 20 30 21 31 21 31 35 36 37 35 36 37 35 36 37 19 33 19 33 19 34 19 34 17 33 17 33 18 34 18 176.2056 -2.6852 -178.6819 -58.1424 60.7262 55.9761 -128.8323 58.7671 -63.709 176.8 -179.6658 0.1633 179.6619 -0.2989 -0.1704 179.8689 179.9339 0.099 0.0181 -179.9809 -179.975 0.026 -2.7625 -177.8309 176.1859 1.1175 177.9085 -1.2794 -0.9543 179.8578 -0.4052 179.981 179.9817 0.3679 0.578 -179.6521 -179.7985 -0.0285 0.4201 -179.737 -179.1898 0.6531 -175.8264 3.7936 -0.4406 179.1794 0.1043 -179.6667 179.3017 -0.4694 -179.8855 0.0848 0.0758 -179.9538 179.8869 -0.1335 -0.0734 179.9062 179.1932 -61.0329 59.39 60.2132 -180.013 -59.5901 -61.524 58.2499 178.6727 -0.0152 179.9712 -179.9856 0.0007 0.0109 -179.9934 -179.9682 0.0275 179.9526 -0.034 -0.0484 179.9649 -179.9504 0.0539 0.0507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1888999999998 AuxInfo=1/0/N:22,23,16,13,17,18,20,21,12,11,15,9,14,19,8,10,6,5,7,3,4,2,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:40OOO1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s1;;s2s8;s9s10;s8;s9s12;s5;s6s9;s1;s14;s14;s7;s17s19;s18s19;s16;s2;s11;s12;s13;s15;s16;s16;s17;s18;s5;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858963 0.000000 13.207126 10.936666 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2.453966 1.424037 1.402981 0.000000 2.488351 3.769692 12.262741 11.673773 6.085391 4.891143 11.325379 1.416214 2.459194 2.461486 2.821134 0.000000 3.759936 4.234022 11.083346 10.666993 4.792663 3.704958 10.214148 2.452881 1.419705 2.833638 2.444492 1.409193 0.000000 8.866651 7.164283 5.023215 5.023606 1.395345 2.416349 4.277940 7.534940 4.849835 6.578261 5.191217 7.303118 6.074804 0.000000 5.712396 4.914029 8.617235 8.345785 2.307445 1.320831 7.796239 4.315091 1.461587 3.810926 2.524407 3.786830 2.487940 3.597179 0.000000 1.480143 4.314229 14.786514 13.930128 8.837430 7.552934 13.752150 2.469457 5.161431 3.768985 4.921053 2.895302 4.303026 9.957352 6.586597 0.000000 10.212185 8.587685 4.173922 4.802464 2.429510 3.705052 3.767239 8.858090 6.095034 7.964198 6.567623 8.514395 7.216769 1.427320 4.735654 11.247126 0.000000 8.760657 6.681839 4.809582 4.181246 2.460425 2.851121 3.774331 7.523996 5.133400 6.369895 5.076234 7.560552 6.496807 1.426523 4.170752 9.990065 2.469638 0.000000 11.197344 9.068851 2.373155 2.373190 4.206923 5.075884 1.466071 9.952274 7.470419 8.806176 7.509276 9.922894 8.780641 2.811869 6.345355 12.416345 2.429820 2.436941 0.000000 11.297834 9.445068 2.773926 3.652836 3.713203 4.867890 2.487454 9.978837 7.299227 8.975375 7.605946 9.748023 8.494130 2.452644 6.006640 12.408086 1.400545 2.843959 1.416317 0.000000 10.004761 7.752517 3.656104 2.780848 3.729417 4.251138 2.491505 8.815380 6.516178 7.595624 6.361543 8.926094 7.890279 2.445833 5.569834 11.280871 2.832746 1.400809 1.417060 2.467721 0.000000 2.413705 4.976119 15.980230 14.979442 10.201935 8.881129 14.896448 3.731157 6.547482 4.814776 6.110520 4.391735 5.794059 11.257331 7.996412 1.525925 12.585672 11.170894 13.607527 13.695648 12.408064 0.000000 2.942512 1.478526 12.375520 11.027081 7.643892 6.295417 11.178266 3.120302 4.816853 2.470875 3.575280 4.469090 5.158742 8.274093 6.050301 4.317924 9.692439 7.731884 10.073385 10.509588 8.734293 4.647534 0.000000 4.562070 2.576294 9.037764 8.053198 3.956284 2.627307 7.934301 3.438299 2.187821 2.151025 1.093414 3.914469 3.440594 4.595857 2.763921 5.878515 6.016086 4.238876 6.670486 6.920175 5.445002 6.963752 3.765909 0.000000 2.763461 4.674654 13.225507 12.713279 6.956807 5.839343 12.324156 2.183162 3.442279 3.458545 3.914616 1.093570 2.164198 8.229431 4.651190 2.568979 9.380638 8.574619 10.905062 10.655861 9.952847 4.085083 5.211081 5.007976 0.000000 4.651495 5.330422 11.246193 11.048340 4.864671 4.021137 10.477683 3.441072 2.183731 3.930259 3.442541 2.169023 1.096635 6.230713 2.702817 4.944690 7.217210 6.872166 9.018941 8.562124 8.271901 6.468729 6.232688 4.354818 2.480124 0.000000 6.284168 5.867959 8.913377 8.910034 2.552069 2.123788 8.224400 4.897347 2.193783 4.658364 3.492105 4.071224 2.664179 3.946508 1.109806 6.960365 4.828989 4.815677 6.758341 6.192873 6.180155 8.437130 6.967995 3.857260 4.738218 2.405413 0.000000 2.118904 4.748540 14.793524 14.033802 8.748074 7.516159 13.797588 2.739793 5.125725 4.066790 5.064620 2.833181 4.157114 9.914579 6.485341 1.108682 11.160097 10.037633 12.437668 12.357023 11.353149 2.189634 5.041421 6.057408 2.349852 4.673261 6.761347 0.000000 2.122912 4.837083 14.893891 14.134103 8.836781 7.601907 13.897727 2.762789 5.192627 4.121253 5.136898 2.837630 4.193948 10.008128 6.561417 1.109052 11.253861 10.133640 12.536353 12.453771 11.451187 2.188756 4.745231 6.141641 2.301399 4.699223 6.830786 1.803696 0.000000 10.492447 9.123677 4.832060 5.774263 2.660983 4.038237 4.650434 9.107889 6.270830 8.358202 6.956497 8.597273 7.235856 2.191746 4.831747 11.417829 1.096853 3.463378 3.426170 2.165477 3.929585 12.816602 10.245883 6.554869 9.375501 7.069661 4.669928 11.270713 11.361242 0.000000 7.826127 5.632974 5.787735 4.855995 2.689756 2.509963 4.667081 6.645181 4.481164 5.417435 4.193370 6.826673 5.890858 2.174803 3.781326 9.108538 3.451080 1.091738 3.437401 3.935402 2.178642 10.230039 6.673431 3.267228 7.878778 6.414801 4.625069 9.205284 9.300248 4.354908 0.000000 8.236017 7.187664 6.757967 7.073408 1.030973 2.098087 6.215395 6.839398 3.985641 6.242516 4.871989 6.239017 4.864182 2.093400 2.524543 9.086217 2.597510 3.380347 4.771939 3.992859 4.537493 10.513569 8.328045 4.718943 6.996641 4.701386 2.296492 8.926058 9.011153 2.380410 3.713669 0.000000 12.321224 10.524346 2.426871 3.974455 4.608336 5.844573 2.685977 10.986154 8.258617 10.021627 8.641618 10.689269 9.398353 3.454574 6.915647 13.397203 2.181969 3.936485 2.170083 1.092954 3.447997 14.710385 11.590378 7.988239 11.562346 9.384494 6.986485 13.319340 13.416013 2.517912 5.028081 4.713575 0.000000 10.174172 7.726736 3.978115 2.434387 4.633382 4.930589 2.689245 9.075330 7.018069 7.767781 6.648441 9.347238 8.426719 3.447598 6.243616 11.518515 3.925522 2.179020 2.169054 3.446875 1.093237 12.548454 8.625861 5.640928 10.407500 8.918715 6.969306 11.648549 11.746746 5.022370 2.536946 5.513268 4.331915 0.000000 3.385633 6.052583 16.912143 15.980059 11.002610 9.715191 15.854636 4.599778 7.327683 5.794440 7.033134 5.022177 6.424828 12.115255 8.748883 2.167674 13.411067 12.107113 14.539738 14.563993 13.372928 1.105057 5.739984 7.938281 4.497175 6.964234 9.086176 2.530789 2.538064 13.578933 11.195273 11.240574 15.558294 13.554553 0.000000 2.676436 4.944122 16.078990 14.997056 10.445412 9.105948 14.968575 4.014408 6.838912 4.943970 6.282152 4.818601 6.192540 11.446467 8.292459 2.178198 12.796795 11.282860 13.713271 13.864759 12.481116 1.103383 4.298187 7.064962 4.620278 6.926536 8.797487 3.107582 2.530412 13.076484 10.313856 10.810104 14.894457 12.566707 1.790732 0.000000 2.660090 4.838979 15.972789 14.887238 10.360777 9.023998 14.861620 3.987914 6.779324 4.884127 6.210405 4.810979 6.162319 11.353562 8.224011 2.175781 12.704015 11.183355 13.609846 13.766394 12.377013 1.103054 4.600462 6.977409 4.644074 6.906337 8.737659 2.537265 3.105186 12.989050 10.214094 10.731347 14.796423 12.459448 1.791720 1.790487 0.000000 3.459545 2.132195 12.087999 10.779487 7.425719 6.124497 10.909959 3.430874 4.777390 2.763237 3.624167 4.610210 5.167641 8.034107 5.916031 4.762491 9.423935 7.511351 9.810098 10.230290 8.500886 5.200659 1.107263 3.767528 5.366458 6.195207 6.816265 5.567708 4.949554 9.970998 6.489175 8.101543 11.296410 8.413285 6.246175 4.729154 5.350151 0.000000 2.281219 2.138673 13.355842 12.068166 8.345626 6.976150 12.176884 2.930517 5.196323 2.808481 4.119935 4.292610 5.244975 9.090823 6.549224 3.483175 10.502310 8.651341 11.030113 11.392980 9.713212 3.613265 1.101776 4.536938 4.836988 6.276001 7.368774 4.306573 3.959196 10.984524 7.609615 8.947021 12.465504 9.654017 4.698731 3.209908 3.606260 1.811582 0.000000 3.851344 2.055214 12.496696 10.983223 8.210342 6.893946 11.258213 4.114077 5.660765 3.338600 4.320742 5.487395 6.129165 8.696405 6.809028 5.189198 10.117025 7.993920 10.252215 10.821567 8.868800 5.308858 1.100418 4.289003 6.241966 7.217558 7.788517 5.881348 5.713466 10.757801 6.909465 8.973477 11.911958 8.627475 6.403170 4.917573 5.088325 1.805973 1.811007 0.000000 0.7551532 0.0685917 0.0631387 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= 241 241 241 241 241 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14878 NPrTT= 76779 LenC2= 10966 LenP2D= 34309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 240 241 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1083.06842922724 -1083.23541096346 -0.166981736221 -1083.46490963801 -0.229498674550 -1083.48081263886 -0.015903000852 -1083.52072898170 -0.039916342835 -1083.52717147759 -0.006442495893 -1083.52890179771 -0.001730320117 -1083.52935752997 -0.000455732268 -1083.52937923954 -0.000021709568 -1083.52938628717 -0.000007047628 -1083.52927287895 0.000113408223 -1083.52927328180 -0.000000402854 -1083.52927313780 0.000000144005 -1083.52927338167 -0.000000243874 -1083.52927341446 -0.000000032792 -1083.52927341705 -0.000000002587 -1083.52927341742 -0.000000000374 -1083.52927341754 -0.000000000116 -1083.52927341753 0.000000000013 -1083.52927342 19 1.079709143911e+03 -5.970725558691e+03 2.087091389495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.25908927e+00 -2.04667454e+00 6.66102866e-02 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 8 8 7 7 7 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 -0.011896709 -0.004036395 0.002365255 0.001656637 0.003532645 -0.000934375 0.081501325 -0.053512923 -0.009738735 -0.005824362 0.097341839 0.013708862 0.010497793 0.015046769 0.001343310 0.004431529 -0.000253007 -0.001424662 -0.061261360 -0.036091669 -0.003298861 0.008894485 0.007710944 -0.002383236 0.017993433 -0.009950876 -0.002958311 0.016591853 -0.008477175 -0.001159179 0.001240742 -0.000753517 0.001164718 -0.001646497 -0.007990450 0.001613281 -0.005455603 -0.007077853 -0.000203424 -0.009441808 -0.017964078 -0.002226690 -0.018719139 0.007839566 0.002473780 0.002184481 0.008947218 -0.001861953 -0.003828254 0.002001511 0.000414825 -0.015569276 -0.000272483 0.000305292 -0.010355944 -0.003223003 -0.000163987 0.016089051 -0.002917397 -0.000808943 0.010669441 0.012370371 0.001394527 -0.009326342 0.000993279 0.001494364 0.004394478 0.017330314 -0.003344529 -0.000632805 -0.000380262 -0.000192986 -0.004193778 -0.001698746 0.000968367 0.001364117 -0.005339565 0.000335205 0.005493912 -0.005057809 0.000789942 -0.003489381 -0.003844423 0.000102666 -0.002936285 -0.003571136 0.002051944 -0.001242304 -0.005856643 -0.000787844 0.000054779 -0.002507019 -0.000248407 -0.000382544 -0.003751490 -0.000428844 -0.001284031 0.001976486 0.000293169 0.000663099 -0.002308559 -0.000333491 -0.005093132 -0.002527092 0.001223614 0.001937532 0.000269475 0.003674230 0.000588323 -0.000781943 -0.004053731 -0.004205558 0.004250079 0.001775733 -0.004561185 0.004101869 -0.001027539 -0.004900710 0.006433149 0.000086641 0.097341839 0.015460396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1083.55514491644 -1083.55517928277 -0.000034366327 -1083.55515371485 0.000025567918 -1083.55515164797 0.000002066887 -1083.55515400446 -0.000002356498 -1083.55515416149 -0.000000157030 -1083.55515435066 -0.000000189161 -1083.55515436752 -0.000000016859 -1083.55515436893 -0.000000001412 -1083.55515436903 -0.000000000100 -1083.55515436904 -0.000000000017 -1083.55515437 11 1.078524102924e+03 -5.915239789133e+03 2.060065247509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -18.809913 -18.784007 -18.776510 -18.776328 -14.188379 -14.083154 -14.055317 -9.981622 -9.978316 -9.973827 -9.971532 -9.957665 -9.955864 -9.940429 -9.931183 -9.930384 -9.930191 -9.928490 -9.923322 -9.923002 -9.920818 -9.912607 -9.908316 -1.083734 -0.987680 -0.961291 -0.955636 -0.927963 -0.827294 -0.797012 -0.781744 -0.729084 -0.716033 -0.701837 -0.695753 -0.685792 -0.630897 -0.629357 -0.612138 -0.596443 -0.569540 -0.554047 -0.541571 -0.535677 -0.508948 -0.499355 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41.547397 41.554365 41.577386 29.115985 29.117290 29.117063 29.117181 22.046970 22.045076 22.046437 15.956063 15.956436 15.959536 15.955833 15.954662 15.953741 15.958552 15.954652 15.954580 15.954862 15.954517 15.954551 15.954383 15.954580 15.953204 15.956291 2.483453 2.495261 2.020229 2.574189 2.812450 1.749011 1.619184 1.743948 1.687288 1.778744 1.623494 1.673940 1.760067 1.979806 1.627720 1.628330 1.478097 1.668461 1.547003 1.711935 1.744381 1.325553 1.420048 1.492091 2.322790 1.722183 1.060396 1.680027 1.565989 1.882179 1.358624 1.325012 1.221593 2.066452 1.296365 1.292752 1.213739 1.289467 1.470791 1.543837 1.378752 1.207256 1.377827 1.132010 1.423509 1.199109 1.415672 1.961125 1.384299 1.919527 1.486585 1.854486 1.483176 1.890707 2.119172 2.374104 1.620081 2.578082 1.835361 1.771886 2.365474 1.834156 1.417739 1.517759 1.909772 1.797725 1.936760 1.478984 2.001408 1.411203 2.115669 1.540503 1.408444 1.875810 1.702703 1.424815 2.236776 1.231916 1.461811 1.355122 1.703684 1.401053 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2.644166 2.778842 2.863882 2.733606 2.756128 2.727571 2.732795 2.745227 2.649514 2.804970 2.954010 2.640660 2.762232 2.677516 2.730933 2.877634 3.826372 2.991094 3.103984 3.757100 4.152760 4.670097 5.410335 5.361032 5.410138 57.411766 57.410914 57.403671 57.411990 57.392556 57.412031 57.405952 57.406585 57.400921 57.393002 57.385886 57.389405 57.398694 57.399398 57.382953 57.382530 80.067729 80.091831 80.043832 105.852152 105.842156 105.841680 105.838651 1.078524102924D+03 PT12423.700S 2018-04-12T10:35:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N N N 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 -0.285985 -0.255002 -0.206758 -0.202744 -0.436849 0.020511 0.031477 0.257180 0.496127 0.188631 -0.498304 -0.340624 -0.444565 0.509292 -0.415312 -0.243363 -0.414420 -0.339908 0.344566 -0.346986 -0.342165 -0.695340 -0.497372 0.283152 0.249506 0.226750 0.215868 0.214616 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1.27365 1.32261 1.33099 1.36781 1.42647 1.44323 1.46162 1.54714 1.56265 1.73559 1.76349 1.78514 22.24642 22.26587 22.48469 22.50850 22.52108 22.52736 22.55428 22.55728 22.60279 22.60424 22.61282 22.65251 22.69496 22.71489 22.75167 22.77476 31.36518 31.45378 31.53296 41.47006 41.54740 41.55437 41.57739 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 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0.82683 -0.04861 -0.00997 0.20597 1.17434 0.81396 0.74904 0.58579 0.93339 0.92121 0.77174 0.18135 0.13642 0.22977 1.17430 0.81411 0.74526 0.53278 0.93927 0.89852 0.80478 0.09447 0.05271 0.28030 1.17437 0.81402 0.74716 0.58047 0.91148 0.93093 0.77201 0.08715 0.15755 0.25213 1.17442 0.81409 0.77348 0.29438 0.85323 0.92932 0.78476 -0.09691 -0.20805 0.18085 1.17435 0.81410 0.76331 0.52601 0.89324 0.91754 0.79516 0.04693 0.23389 0.24418 1.17443 0.81420 0.74840 0.61030 0.74323 0.86862 0.96597 0.02883 0.11374 0.17554 1.17431 0.81416 0.74479 0.55250 0.90222 0.92723 0.80635 0.05865 0.15358 0.26566 1.17432 0.81413 0.74933 0.54882 0.95362 0.89319 0.78609 0.11175 0.07507 0.23805 1.17434 0.81407 0.76448 0.35339 0.81227 0.91100 0.86572 -0.10057 -0.20293 0.22460 1.17439 0.81407 0.75650 0.55227 0.95779 0.91240 0.74116 0.12921 0.09306 0.21214 1.17440 0.81403 0.75573 0.56461 0.90819 0.96440 0.73671 0.04948 0.15396 0.21776 1.17421 0.81433 0.72495 0.69360 0.88262 0.90025 0.93800 0.14978 0.17493 0.23231 1.17437 0.81432 0.74820 0.69126 0.91536 0.86077 0.85108 0.16571 0.15416 0.14686 0.50820 0.20765 0.51613 0.23712 0.51524 0.26178 0.51392 0.27944 0.51403 0.26895 0.51465 0.27485 0.51350 0.25909 0.50934 0.21031 0.49399 0.22839 0.50695 0.20895 0.50675 0.20917 0.50708 0.27973 0.50862 0.26322 0.50785 0.25436 0.51266 0.27445 0.50975 0.23437 0.51395 0.25232 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 O O N N N 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 -0.272503 -0.287538 -0.233401 -0.229772 -0.428249 0.007242 0.016600 0.249156 0.509517 0.207587 -0.497014 -0.336507 -0.427269 0.500428 -0.408702 -0.243260 -0.399443 -0.344367 0.383624 -0.342997 -0.339259 -0.685001 -0.522097 0.284143 0.246756 0.222978 0.206642 0.217015 0.210500 0.227411 0.280349 0.277622 0.284095 0.284077 0.213194 0.228160 0.237782 0.212892 0.255882 0.233731 0.00000 -4.54119554e+00 -2.20783652e+00 9.39318241e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.5426 -5.6118 2.3875 13.0546 -163.5183 -118.1114 -138.2084 -17.6338 -1.9465 2.3392 -23.5722 21.8346 1.7376 -17.6338 -1.9465 2.3392 -904.8043 -51.3383 -39.6359 -25.2851 -150.6665 54.7716 5.1528 2.3494 8.9882 -7.0284 -21076.9933 -1617.4071 -238.1291 -534.1918 529.9359 72.8145 41.0331 393.9657 37.9119 -3381.2958 -3128.8325 -353.6681 98.8598 108.3876 99.3580 0 -1083.5551544 9.428E-9 4.588E-6 -17.5253843,16.2334929,1.2918914,-13.1103264,-1.4471866,1.7391239 C01 [X(C16H17N3O4)] -4.5411955 -2.2078365 0.9393182 @ -0.000008985 0.000005416 -0.000000869 -0.000011758 -0.000002097 0.000011292 0.000005144 -0.000008742 0.000001433 0.000000253 -0.000000040 0.000002414 -0.000010111 -0.000002455 -0.000004841 0.000003893 0.000001480 -0.000000454 0.000000482 0.000000585 -0.000000839 0.000009606 -0.000005372 -0.000001706 0.000002028 0.000006759 -0.000002804 0.000000427 0.000023557 0.000002543 0.000003414 -0.000008210 0.000002421 -0.000001504 -0.000000500 -0.000001275 -0.000006218 -0.000000421 -0.000001388 0.000002518 -0.000001267 0.000000331 0.000001596 -0.000005701 -0.000004041 0.000003687 0.000004054 0.000003238 -0.000004161 -0.000003754 -0.000003129 0.000001007 0.000000464 0.000001582 -0.000005202 -0.000008175 0.000001363 0.000002224 -0.000001535 -0.000000679 -0.000001023 -0.000000350 0.000000287 -0.000000673 0.000004907 -0.000004397 0.000013264 -0.000008824 -0.000012103 -0.000000400 0.000001022 0.000000485 -0.000000646 0.000002035 -0.000002755 0.000000769 0.000000635 -0.000003010 -0.000000900 -0.000000764 -0.000001479 0.000002283 0.000004464 -0.000002058 -0.000004336 0.000001442 -0.000001269 -0.000001916 -0.000002693 -0.000003460 -0.000000513 -0.000002469 0.000001130 -0.000001104 -0.000001673 0.000000257 -0.000000693 -0.000002993 -0.000001664 0.000002166 -0.000002413 0.000002614 0.000000083 0.000003694 0.000002441 0.000002058 0.000003194 0.000001837 -0.000000374 0.000003680 0.000002054 0.000003870 0.000002992 0.000004742 -0.000000045 -0.000000639 0.000006826 -0.000000207 0.000000709 0.000004928 298.1888999999998 AuxInfo=1/0/N:22,23,16,13,17,18,20,21,12,11,15,9,14,19,8,10,6,5,7,3,4,2,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:40OOO1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s1;;s2s8;s9s10;s8;s9s12;s5;s6s9;s1;s14;s14;s7;s17s19;s18s19;s16;s2;s11;s12;s13;s15;s16;s16;s17;s18;s5;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000290477 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1888999999998 0 1 AuxInfo=1/0/N:22,23,16,13,17,18,20,21,12,11,15,9,14,19,8,10,6,5,7,3,4,2,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:40OOO1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s1;;s2s8;s9s10;s8;s9s12;s5;s6s9;s1;s14;s14;s7;s17s19;s18s19;s16;s2;s11;s12;s13;s15;s16;s16;s17;s18;s5;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10734.inp" -scrdir="/scratch/" chk=000290477-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 000290477 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 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000065 0.000021 0.097873 0.018399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.430329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.0952654933 264 620 264 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 0 298.1888999999998 AuxInfo=1/0/N:22,23,16,13,17,18,20,21,12,11,15,9,14,19,8,10,6,5,7,3,4,2,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:40OOO1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s1;;s2s8;s9s10;s8;s9s12;s5;s6s9;s1;s14;s14;s7;s17s19;s18s19;s16;s2;s11;s12;s13;s15;s16;s16;s17;s18;s5;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837072 0.000000 13.570232 11.403371 0.000000 12.599930 10.156788 2.286032 0.000000 7.853350 6.501400 6.383259 6.396154 0.000000 6.511040 5.139922 7.386309 7.029233 1.378983 0.000000 12.491313 10.229112 1.297773 1.296927 5.672956 6.513464 0.000000 1.399513 2.501343 12.323560 11.477286 6.479240 5.153047 11.285342 0.000000 4.250911 3.715684 9.804846 9.284642 3.677599 2.434508 8.883248 2.853774 0.000000 2.412660 1.403895 11.177103 10.190336 5.697399 4.320512 10.084160 1.436879 2.465262 0.000000 3.701031 2.391506 9.882156 9.035494 4.296150 2.918337 8.832339 2.453966 1.424037 1.402981 0.000000 2.488350 3.769692 12.262741 11.673773 6.085391 4.891143 11.325379 1.416214 2.459194 2.461486 2.821133 0.000000 3.759935 4.234023 11.083347 10.666994 4.792663 3.704958 10.214148 2.452881 1.419705 2.833638 2.444493 1.409193 0.000000 8.866650 7.164282 5.023215 5.023607 1.395344 2.416349 4.277940 7.534940 4.849835 6.578261 5.191217 7.303117 6.074804 0.000000 5.712395 4.914029 8.617236 8.345786 2.307445 1.320830 7.796239 4.315091 1.461587 3.810926 2.524407 3.786830 2.487940 3.597179 0.000000 1.480143 4.314229 14.786514 13.930128 8.837430 7.552934 13.752150 2.469456 5.161431 3.768984 4.921052 2.895301 4.303026 9.957351 6.586596 0.000000 10.212185 8.587685 4.173922 4.802464 2.429510 3.705052 3.767239 8.858091 6.095034 7.964199 6.567624 8.514396 7.216770 1.427320 4.735655 11.247126 0.000000 8.760656 6.681838 4.809582 4.181246 2.460425 2.851122 3.774331 7.523995 5.133400 6.369895 5.076234 7.560552 6.496807 1.426523 4.170751 9.990064 2.469639 0.000000 11.197344 9.068851 2.373155 2.373189 4.206923 5.075885 1.466070 9.952275 7.470420 8.806177 7.509277 9.922895 8.780642 2.811870 6.345356 12.416345 2.429820 2.436942 0.000000 11.297833 9.445067 2.773926 3.652837 3.713202 4.867889 2.487455 9.978837 7.299227 8.975375 7.605946 9.748023 8.494130 2.452644 6.006640 12.408086 1.400544 2.843959 1.416318 0.000000 10.004761 7.752516 3.656105 2.780849 3.729417 4.251139 2.491505 8.815380 6.516178 7.595625 6.361544 8.926094 7.890279 2.445833 5.569834 11.280871 2.832746 1.400809 1.417060 2.467721 0.000000 2.413705 4.976119 15.980230 14.979442 10.201936 8.881129 14.896448 3.731157 6.547482 4.814776 6.110520 4.391735 5.794059 11.257331 7.996412 1.525926 12.585673 11.170893 13.607528 13.695648 12.408064 0.000000 2.942512 1.478526 12.375521 11.027081 7.643893 6.295417 11.178266 3.120303 4.816853 2.470875 3.575280 4.469090 5.158743 8.274093 6.050301 4.317923 9.692440 7.731884 10.073385 10.509588 8.734293 4.647534 0.000000 4.562070 2.576293 9.037764 8.053199 3.956284 2.627308 7.934301 3.438299 2.187821 2.151025 1.093413 3.914469 3.440594 4.595857 2.763921 5.878514 6.016087 4.238876 6.670487 6.920175 5.445002 6.963751 3.765909 0.000000 2.763461 4.674654 13.225507 12.713280 6.956807 5.839342 12.324156 2.183162 3.442279 3.458544 3.914616 1.093570 2.164198 8.229431 4.651190 2.568979 9.380638 8.574618 10.905063 10.655861 9.952847 4.085084 5.211081 5.007975 0.000000 4.651495 5.330423 11.246194 11.048341 4.864671 4.021137 10.477683 3.441072 2.183732 3.930259 3.442542 2.169024 1.096635 6.230713 2.702817 4.944690 7.217210 6.872166 9.018942 8.562124 8.271901 6.468729 6.232689 4.354818 2.480124 0.000000 6.284168 5.867959 8.913377 8.910034 2.552069 2.123787 8.224400 4.897347 2.193784 4.658364 3.492105 4.071224 2.664180 3.946507 1.109806 6.960365 4.828989 4.815677 6.758342 6.192873 6.180155 8.437130 6.967996 3.857260 4.738218 2.405414 0.000000 2.118905 4.748541 14.793524 14.033803 8.748074 7.516159 13.797588 2.739793 5.125725 4.066789 5.064620 2.833181 4.157114 9.914578 6.485341 1.108682 11.160097 10.037633 12.437669 12.357022 11.353149 2.189634 5.041422 6.057407 2.349852 4.673261 6.761347 0.000000 2.122913 4.837084 14.893891 14.134104 8.836781 7.601907 13.897727 2.762789 5.192627 4.121253 5.136899 2.837630 4.193948 10.008128 6.561416 1.109051 11.253862 10.133639 12.536354 12.453771 11.451188 2.188757 4.745231 6.141641 2.301399 4.699223 6.830786 1.803696 0.000000 10.492447 9.123677 4.832060 5.774264 2.660983 4.038237 4.650434 9.107889 6.270830 8.358202 6.956498 8.597273 7.235857 2.191746 4.831747 11.417829 1.096854 3.463379 3.426171 2.165477 3.929585 12.816602 10.245883 6.554869 9.375501 7.069661 4.669928 11.270713 11.361242 0.000000 7.826126 5.632973 5.787736 4.855996 2.689756 2.509963 4.667081 6.645181 4.481164 5.417435 4.193370 6.826673 5.890858 2.174803 3.781326 9.108537 3.451080 1.091738 3.437402 3.935402 2.178642 10.230039 6.673431 3.267228 7.878778 6.414800 4.625069 9.205283 9.300248 4.354909 0.000000 8.236017 7.187664 6.757967 7.073408 1.030973 2.098087 6.215395 6.839399 3.985641 6.242516 4.871990 6.239017 4.864183 2.093400 2.524543 9.086217 2.597511 3.380348 4.771939 3.992858 4.537492 10.513569 8.328046 4.718944 6.996641 4.701386 2.296492 8.926058 9.011154 2.380410 3.713669 0.000000 12.321224 10.524346 2.426871 3.974456 4.608336 5.844573 2.685977 10.986155 8.258617 10.021628 8.641619 10.689270 9.398354 3.454575 6.915647 13.397203 2.181969 3.936486 2.170084 1.092955 3.447997 14.710386 11.590379 7.988240 11.562346 9.384495 6.986485 13.319341 13.416014 2.517913 5.028082 4.713575 0.000000 10.174171 7.726735 3.978115 2.434388 4.633381 4.930589 2.689245 9.075329 7.018069 7.767781 6.648441 9.347238 8.426719 3.447598 6.243616 11.518514 3.925521 2.179020 2.169054 3.446875 1.093236 12.548454 8.625862 5.640928 10.407500 8.918715 6.969306 11.648549 11.746746 5.022370 2.536946 5.513268 4.331915 0.000000 3.385634 6.052583 16.912144 15.980059 11.002610 9.715191 15.854637 4.599778 7.327684 5.794440 7.033134 5.022177 6.424828 12.115255 8.748883 2.167675 13.411067 12.107113 14.539739 14.563993 13.372929 1.105057 5.739984 7.938281 4.497176 6.964235 9.086177 2.530790 2.538064 13.578934 11.195273 11.240574 15.558294 13.554553 0.000000 2.676437 4.944123 16.078991 14.997057 10.445412 9.105949 14.968575 4.014408 6.838912 4.943970 6.282152 4.818601 6.192540 11.446467 8.292459 2.178198 12.796795 11.282860 13.713272 13.864760 12.481116 1.103384 4.298187 7.064962 4.620278 6.926536 8.797488 3.107583 2.530413 13.076484 10.313856 10.810105 14.894458 12.566707 1.790732 0.000000 2.660091 4.838980 15.972790 14.887239 10.360778 9.023998 14.861620 3.987915 6.779324 4.884127 6.210405 4.810979 6.162319 11.353562 8.224011 2.175782 12.704015 11.183355 13.609847 13.766394 12.377013 1.103054 4.600462 6.977409 4.644075 6.906337 8.737659 2.537265 3.105186 12.989050 10.214094 10.731347 14.796424 12.459448 1.791719 1.790488 0.000000 3.459545 2.132195 12.087999 10.779488 7.425720 6.124498 10.909959 3.430874 4.777390 2.763238 3.624167 4.610210 5.167641 8.034107 5.916030 4.762491 9.423935 7.511351 9.810098 10.230290 8.500886 5.200659 1.107263 3.767528 5.366459 6.195207 6.816265 5.567708 4.949555 9.970999 6.489176 8.101543 11.296410 8.413285 6.246175 4.729155 5.350151 0.000000 2.281219 2.138673 13.355843 12.068166 8.345626 6.976150 12.176885 2.930516 5.196322 2.808481 4.119934 4.292610 5.244975 9.090823 6.549224 3.483175 10.502311 8.651341 11.030114 11.392980 9.713212 3.613264 1.101776 4.536937 4.836988 6.276001 7.368774 4.306573 3.959196 10.984525 7.609615 8.947021 12.465505 9.654017 4.698731 3.209908 3.606260 1.811582 0.000000 3.851344 2.055213 12.496696 10.983223 8.210341 6.893945 11.258213 4.114077 5.660764 3.338600 4.320741 5.487395 6.129164 8.696405 6.809027 5.189197 10.117025 7.993919 10.252215 10.821566 8.868800 5.308858 1.100418 4.289002 6.241966 7.217558 7.788516 5.881348 5.713466 10.757801 6.909465 8.973477 11.911959 8.627474 6.403169 4.917574 5.088325 1.805973 1.811007 0.000000 C16H17N3O4 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 0 298.1888999999998 AuxInfo=1/0/N:22,23,16,13,17,18,20,21,12,11,15,9,14,19,8,10,6,5,7,3,4,2,1/E:(5,6)(7,8)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,21.1/rA:40OOO1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s4;s1;;s2s8;s9s10;s8;s9s12;s5;s6s9;s1;s14;s14;s7;s17s19;s18s19;s16;s2;s11;s12;s13;s15;s16;s16;s17;s18;s5;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7551532 0.0685916 0.0631387 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= 14878 NPrTT= 76779 LenC2= 10966 LenP2D= 34309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.63D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 240 240 241 241 241 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1083.09247043539 -1083.25496083671 -0.162490401320 -1083.47214379733 -0.217182960625 -1082.91315177263 0.558992024699 -1083.45693906231 -0.543787289681 -1083.20151686201 0.255422200306 -1083.53535034219 -0.333833480177 -1083.54811455115 -0.012764208967 -1083.55494446693 -0.006829915777 -1083.55510524104 -0.000160774105 -1083.55511265090 -0.000007409863 -1083.55512727765 -0.000014626752 -1083.55512539234 0.000001885307 -1083.55512755034 -0.000002157997 -1083.55512768669 -0.000000136354 -1083.55512787109 -0.000000184397 -1083.55512789136 -0.000000020272 -1083.55512789362 -0.000000002258 -1083.55512789375 -0.000000000132 -1083.55512789377 -0.000000000018 -1083.55512789 20 1.078524173390e+03 -5.915239737629e+03 2.060065170852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134400. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.99D+03 4.59D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 7.02D+02 5.36D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.46D+00 1.55D-01. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 2.27D-03 6.35D-03. 93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 5.33D-07 1.06D-04. 21 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.39D-11 1.31D-06. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.49D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 596.778 28.803 236.397 -1.448 -4.605 96.171 1152.151 102.664 556.494 -3.973 -23.878 148.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3177.800S 2018-04-12T10:49:07.000+02:00 -18.80991 -18.78401 -18.77651 -18.77632 -14.18838 -14.08316 -14.05532 -9.98162 -9.97832 -9.97383 -9.97153 -9.95766 -9.95587 -9.94043 -9.93118 -9.93038 -9.93019 -9.92849 -9.92332 -9.92300 -9.92082 -9.91260 -9.90832 -1.08373 -0.98768 -0.96129 -0.95564 -0.92796 -0.82729 -0.79701 -0.78174 -0.72908 -0.71603 -0.70184 -0.69575 -0.68579 -0.63090 -0.62936 -0.61214 -0.59644 -0.56954 -0.55405 -0.54157 -0.53568 -0.50895 -0.49935 -0.49443 -0.47108 -0.45600 -0.44699 -0.44642 -0.44301 -0.43409 -0.42130 -0.41276 -0.40589 -0.40407 -0.40203 -0.40062 -0.39673 -0.38649 -0.37568 -0.37192 -0.36532 -0.36228 -0.35282 -0.34636 -0.33453 -0.33253 -0.32438 -0.30792 -0.30393 -0.29013 -0.26943 -0.25441 -0.25182 -0.24749 -0.24281 -0.23614 -0.22858 -0.21638 -0.20705 -0.18498 -0.11797 -0.08498 -0.05587 -0.04663 -0.02240 -0.00174 0.02296 0.03086 0.05623 0.06720 0.07100 0.07532 0.07937 0.09236 0.09619 0.10282 0.10737 0.11243 0.11493 0.13274 0.13859 0.14440 0.14811 0.15087 0.15407 0.15877 0.16701 0.16893 0.17028 0.17541 0.17725 0.18453 0.18693 0.18940 0.19732 0.20349 0.21671 0.21877 0.22676 0.22977 0.24370 0.24941 0.25490 0.25873 0.26304 0.26868 0.26952 0.27355 0.28777 0.29660 0.30484 0.30567 0.30952 0.30973 0.31599 0.32463 0.32752 0.33182 0.33643 0.33908 0.34048 0.34989 0.35729 0.36171 0.36583 0.37207 0.37898 0.38589 0.38935 0.39130 0.39798 0.40661 0.41029 0.41482 0.41645 0.42013 0.42633 0.43351 0.44367 0.45024 0.45432 0.46940 0.47187 0.47719 0.49838 0.51414 0.53205 0.53900 0.55049 0.55380 0.57753 0.58175 0.59043 0.59813 0.60250 0.60560 0.61394 0.62313 0.63761 0.64325 0.65705 0.68336 0.68786 0.69382 0.70048 0.72446 0.75183 0.76220 0.77615 0.78414 0.79409 0.83068 0.83348 0.83698 0.86708 0.86829 0.88373 0.89246 0.89899 0.90613 0.92235 0.92971 0.93731 0.94693 0.96068 0.98019 0.99110 1.00729 1.01823 1.03619 1.04153 1.05038 1.05448 1.06175 1.07311 1.07853 1.09182 1.12241 1.14251 1.14657 1.17998 1.18435 1.19627 1.22187 1.25141 1.26449 1.27364 1.32259 1.33098 1.36781 1.42647 1.44322 1.46160 1.54714 1.56264 1.73560 1.76350 1.78513 22.24642 22.26587 22.48468 22.50850 22.52108 22.52736 22.55428 22.55728 22.60279 22.60424 22.61282 22.65251 22.69496 22.71489 22.75167 22.77476 31.36518 31.45378 31.53296 41.47007 41.54740 41.55436 41.57739 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 O O N N N 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 -0.272483 -0.287531 -0.233399 -0.229769 -0.428195 0.007233 0.016610 0.249162 0.509485 0.207513 -0.496953 -0.336511 -0.427283 0.500358 -0.408718 -0.243297 -0.399401 -0.344457 0.383618 -0.343006 -0.339252 -0.684977 -0.522077 0.284145 0.246770 0.222985 0.206664 0.217015 0.210503 0.227416 0.280387 0.277616 0.284103 0.284090 0.213198 0.228148 0.237784 0.212892 0.255890 0.233725 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 O O O O N N N C C C C C C C C C C C C C C C C -0.272483 -0.287531 -0.233399 -0.229769 -0.150578 0.007233 0.016610 0.249162 0.509485 0.207513 -0.212808 -0.089742 -0.204298 0.500358 -0.202054 0.184221 -0.171985 -0.064070 0.383618 -0.058904 -0.055162 -0.005848 0.180430 0.00000 -4.49500338e+00 -2.40851442e+00 6.11692790e-01 5.96777827e+02 2.88034107e+01 2.36396979e+02 -1.44808673e+00 -4.60454810e+00 9.61707574e+01 -7.5155 -4.1177 -0.0012 -0.0004 0.0005 2.6052 17.6079 26.1144 29.2363 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 17.5797 26.1113 29.1979 45.1710 55.2198 79.6018 87.4591 102.4808 105.2440 129.1441 131.6139 138.4693 175.3327 192.6181 222.2061 232.8174 239.4974 255.6353 279.4499 298.7471 310.6544 340.6866 362.5876 403.4705 404.0237 420.8141 465.1340 482.6710 496.0895 508.0505 532.2114 559.0858 604.1203 620.8791 634.2552 641.6173 658.0497 664.9894 720.3388 731.7535 739.1066 748.4890 780.6642 796.6524 823.6324 830.0790 849.7363 860.3312 899.0077 906.1825 916.9517 924.3553 941.4485 976.7413 990.6667 999.5588 1002.5750 1031.8054 1077.5012 1096.4885 1110.1781 1111.6197 1117.7684 1119.0831 1134.4655 1156.0422 1170.0663 1177.6508 1211.2059 1225.7064 1257.4044 1262.2014 1262.9327 1284.2811 1299.6062 1329.6218 1349.9151 1361.4459 1383.2813 1400.4575 1407.6387 1415.3370 1442.1013 1446.7891 1456.7484 1461.4482 1474.0250 1480.0083 1484.1339 1484.9964 1495.3250 1534.9127 1555.5655 1579.6165 1596.7866 1611.6001 1619.0346 2962.0482 2967.8143 2976.1575 2998.3670 3022.9646 3084.6280 3095.7471 3107.6534 3127.1030 3127.7881 3128.4499 3165.5923 3174.8350 3175.5142 3184.1140 3196.3344 3387.3616 4.8871 6.2603 5.0357 4.8440 2.0996 6.5023 4.6200 3.2797 2.0874 3.8639 1.9323 4.2467 3.6110 4.8555 2.8110 5.9816 1.4160 3.2891 6.3324 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