Gaussian 09 GINC-KIMIK2070 CBGUSER 000213262 EM64L-G09RevD.01 17-Nov-2017 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 326.1989999999998 0 1 AuxInfo=1/0/N:21,18,19,20,16,23,24,14,25,13,17,22,9,12,15,11,10,7,6,8,3,2,1,4,5/E:(3,4)(6,7)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,24.1,25.1/rA:38OOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s1s6;s2s9;s7s11;s12;s9;s3s10;s13s14;s15;s13;s17;s17;s18;s8;s19s22;s20s22;s7s21;s10;s6;s14;s16;s18;s19;s20;s21;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29285.inp" -scrdir="/scratch/" chk=000213262.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 000213262 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 16 16 16 16 16 14 14 14 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 15.9949146 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 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 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 10 37 11 38 15 8 8 9 10 27 12 25 22 11 14 15 26 12 13 16 18 16 28 17 29 19 20 21 30 23 31 24 32 25 33 23 24 34 35 36 1.4192 0.9946 1.36 1.0071 1.2109 1.2183 1.2191 1.453 1.4837 1.0326 1.3871 1.3286 1.4885 1.3925 1.4259 1.5529 1.1182 1.4468 1.423 1.4297 1.4324 1.3703 1.094 1.4917 1.0891 1.4017 1.4057 1.3709 1.0903 1.3971 1.0959 1.395 1.0958 1.4352 1.0882 1.401 1.4018 1.0976 1.0964 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 9 9 10 12 4 4 5 6 6 11 1 1 1 6 6 15 2 2 9 7 7 11 12 12 16 9 9 16 3 3 10 13 13 14 15 15 19 13 13 21 17 17 23 17 17 24 18 18 25 8 8 23 19 19 22 20 20 22 7 7 21 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 10 27 27 25 5 22 22 11 14 14 6 15 26 15 26 26 9 12 12 11 13 13 16 18 18 16 28 28 10 17 17 14 29 29 19 20 20 21 30 30 23 31 31 24 32 32 25 33 33 23 24 24 22 34 34 22 35 35 21 36 36 111.9259 111.0476 113.0471 110.2865 110.5572 118.1328 125.2561 117.434 117.3098 116.8294 122.8703 120.3001 110.8731 109.0494 104.1813 106.7558 112.9342 113.0525 123.1794 116.5256 120.2917 119.4069 122.4433 118.1498 120.191 117.4411 122.3678 120.5407 118.0996 121.3562 118.0413 123.228 118.6947 120.5241 118.6482 120.8276 122.1109 117.5974 120.2902 119.7602 118.8461 121.3937 119.9802 121.0893 118.9278 120.1957 119.5092 120.2939 118.9732 121.8352 119.1917 119.2882 119.1364 121.5753 119.0909 120.7755 120.1336 118.8639 121.0645 120.0712 123.249 116.8834 119.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 10 10 27 27 9 9 9 27 27 27 25 25 12 12 4 4 5 5 6 6 14 14 6 6 11 11 1 1 6 6 26 26 2 2 9 9 7 7 11 11 12 12 18 18 12 12 16 16 9 9 28 28 3 3 10 10 15 15 20 20 15 15 19 19 13 13 30 30 17 17 31 31 17 17 32 32 18 18 33 33 8 8 24 24 8 8 23 23 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 10 10 11 11 9 9 9 9 10 10 10 10 10 10 12 12 25 25 22 22 22 22 11 11 11 11 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 6 15 26 9 12 11 14 11 14 1 15 26 1 15 26 11 13 21 36 23 24 23 24 2 12 2 12 16 28 16 28 3 17 3 17 3 17 7 13 7 13 16 18 16 18 14 29 14 29 21 30 21 30 13 29 13 29 19 20 19 20 23 31 23 31 24 32 24 32 25 33 25 33 22 34 22 34 22 35 22 35 7 36 7 36 19 34 19 34 20 35 20 35 -86.0488 31.215 152.1813 -7.8005 172.8611 -119.9937 59.8457 115.6664 -64.4941 -90.5558 150.7847 25.9348 33.636 -85.0235 150.1266 -179.8401 0.223 -0.0279 179.9804 -0.9306 179.1594 179.1712 -0.7388 -0.0063 179.3081 -179.8501 -0.5357 -179.6858 -0.3531 0.1482 179.4809 -23.1685 154.7201 96.6738 -85.4376 -138.5485 39.3402 0.0143 179.954 -179.3443 0.5953 179.6579 -0.2601 -0.2798 179.8022 -0.0979 -179.9818 179.816 -0.0679 0.1023 -179.9079 -179.8137 0.176 0.1717 -179.9469 -179.139 0.7424 -159.403 20.1464 22.8247 -157.6259 179.8635 0.4564 0.326 -179.0811 179.8116 -0.59 -0.6304 178.968 0.0773 -179.9533 -179.9122 0.0572 0.2344 -179.7437 179.6543 -0.3238 0.3623 -179.8378 -179.233 0.567 -0.1218 179.8698 179.908 -0.1005 179.5858 -0.436 -0.5064 179.4718 -179.8851 0.3129 0.207 -179.595 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 81567 LenC2= 12737 LenP2D= 40148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.02D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00494 0.00527 0.00719 0.01075 0.01400 0.01605 0.01633 0.01669 0.01701 0.01731 0.01785 0.01872 0.01879 0.01921 0.01994 0.01995 0.02030 0.02048 0.02064 0.02072 0.02090 0.02103 0.02105 0.02111 0.02117 0.02147 0.02216 0.02289 0.02414 0.02800 0.05137 0.06871 0.07007 0.07849 0.09635 0.13031 0.15703 0.15953 0.15989 0.16000 0.16000 0.16000 0.16004 0.16010 0.16014 0.16149 0.16560 0.17526 0.19857 0.22001 0.22077 0.22491 0.22748 0.23023 0.23380 0.23721 0.24194 0.24404 0.24889 0.24942 0.25001 0.25006 0.25028 0.25321 0.25848 0.26226 0.27685 0.30680 0.31753 0.32584 0.33514 0.33907 0.33962 0.34002 0.34108 0.34157 0.34376 0.34781 0.34938 0.35035 0.36089 0.36573 0.37537 0.38400 0.39491 0.39781 0.40531 0.41416 0.41707 0.41888 0.42489 0.43554 0.45148 0.45493 0.45687 0.46002 0.46721 0.47548 0.48466 0.48801 0.49877 0.50290 0.52467 0.57540 0.74387 0.95960 0.99029 RFO step: Lambda=-1.70386248D-07. 1 2 3 0.00178272 0.00000183 0.00000000 0.00000118 0.00000011 0.00000011 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 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 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 2.75015 1.89021 2.62046 1.90104 2.39678 2.43617 2.43759 2.74950 2.78449 1.94624 2.61779 2.54537 2.81757 2.66852 2.69718 2.93683 2.08329 2.72190 2.74425 2.70834 2.71041 2.63720 2.06928 2.82262 2.07058 2.68871 2.68925 2.63706 2.07142 2.65958 2.06617 2.65468 2.06794 2.70739 2.06821 2.66683 2.66911 2.06490 2.06518 2.07242 1.87142 1.83466 2.05294 1.99543 1.95657 2.05082 2.17246 2.05625 2.05447 2.01166 2.15911 2.11220 1.99874 1.90667 1.85853 1.87104 1.88003 1.95028 2.08670 2.09665 2.09976 2.07827 2.14781 2.05710 2.10305 2.04037 2.13976 2.09451 2.06584 2.12282 2.05040 2.12540 2.10704 2.09963 2.08100 2.10253 2.13910 2.05646 2.08752 2.09043 2.08087 2.11188 2.10051 2.10972 2.07295 2.10600 2.06676 2.11041 2.07479 2.11908 2.08931 2.07293 2.07312 2.13714 2.06957 2.12496 2.08863 2.06562 2.13088 2.08668 2.16212 2.02448 2.09658 -1.73155 0.36693 2.47583 0.01527 -3.11317 -2.21660 0.90248 1.71658 -1.44753 -1.39811 2.76691 0.66557 0.96850 -1.14967 3.03217 3.14066 0.00530 0.00135 -3.14107 -0.01648 3.12306 3.12724 -0.01641 0.00688 3.13530 -3.11285 0.01556 -3.12776 0.00969 -0.00993 3.12752 -0.36489 2.80443 1.81025 -1.30361 -2.41687 0.75245 -0.01507 3.12061 3.13978 -0.00773 3.13001 -0.00826 -0.00542 3.13950 0.01108 -3.13720 -3.13404 0.00088 0.00460 -3.13846 -3.13359 0.00653 -0.00345 -3.13828 -3.14076 0.00760 3.13688 0.01069 -0.03365 3.12334 -3.12456 0.01906 0.00137 -3.13820 3.12808 -0.01173 0.00141 -3.13840 0.00138 -3.14143 -3.13872 0.00166 -0.00236 -3.13592 3.13726 0.00369 -0.00307 3.14100 3.13669 -0.00242 -0.00471 3.13774 3.13807 -0.00266 3.14009 -0.00936 0.00063 3.13437 -3.13738 0.00179 0.00208 3.14125 -0.00005 0.00002 -0.00002 0.00003 0.00009 -0.00006 -0.00005 0.00002 0.00010 0.00003 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00007 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00004 0.00004 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00008 0.00008 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00076 0.00025 -0.00016 -0.00052 0.00000 -0.00006 0.00005 0.00004 0.00000 -0.00004 -0.00004 -0.00001 0.00006 -0.00005 0.00004 0.00002 -0.00012 0.00008 0.00005 0.00009 -0.00005 -0.00004 -0.00011 0.00007 0.00003 0.00001 0.00003 -0.00003 -0.00001 -0.00019 0.00020 -0.00005 -0.00001 0.00006 0.00001 -0.00005 0.00005 0.00009 0.00005 -0.00014 0.00007 -0.00001 -0.00006 0.00010 -0.00001 -0.00009 -0.00002 -0.00005 0.00007 -0.00318 -0.00310 -0.00328 0.00023 0.00044 -0.00200 -0.00209 -0.00022 -0.00031 0.00084 0.00090 0.00146 -0.00064 -0.00059 -0.00002 -0.00016 0.00006 0.00008 -0.00007 0.00099 0.00097 0.00085 0.00083 0.00011 -0.00009 0.00020 -0.00001 0.00011 0.00026 0.00001 0.00016 0.00176 0.00165 0.00147 0.00135 0.00114 0.00102 -0.00004 -0.00024 0.00017 -0.00004 -0.00014 -0.00016 0.00008 0.00006 -0.00008 -0.00018 -0.00006 -0.00016 0.00011 0.00011 0.00009 0.00009 0.00004 0.00014 -0.00012 -0.00002 0.00074 0.00113 0.00086 0.00124 0.00020 0.00045 -0.00019 0.00006 -0.00029 -0.00032 0.00009 0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00018 0.00010 -0.00007 -0.00015 0.00003 0.00006 0.00006 0.00009 -0.00012 0.00003 -0.00009 0.00007 -0.00008 0.00000 -0.00006 0.00002 -0.00002 -0.00005 -0.00004 -0.00007 2.75004 1.89029 2.62046 1.90108 2.39688 2.43614 2.43757 2.74961 2.78488 1.94633 2.61776 2.54537 2.81735 2.66849 2.69719 2.93667 2.08340 2.72193 2.74426 2.70835 2.71041 2.63717 2.06925 2.82243 2.07058 2.68868 2.68930 2.63704 2.07143 2.65956 2.06616 2.65461 2.06793 2.70739 2.06822 2.66690 2.66921 2.06491 2.06519 2.07241 1.87161 1.83458 2.05250 1.99533 1.95586 2.05084 2.17236 2.05630 2.05452 2.01140 2.15937 2.11219 1.99836 1.90667 1.85929 1.87129 1.87986 1.94976 2.08671 2.09659 2.09981 2.07830 2.14780 2.05706 2.10301 2.04035 2.13982 2.09446 2.06588 2.12284 2.05028 2.12547 2.10709 2.09972 2.08095 2.10249 2.13899 2.05654 2.08755 2.09044 2.08090 2.11185 2.10050 2.10953 2.07315 2.10595 2.06676 2.11047 2.07480 2.11903 2.08935 2.07302 2.07316 2.13700 2.06964 2.12495 2.08857 2.06572 2.13087 2.08659 2.16210 2.02443 2.09665 -1.73473 0.36383 2.47255 0.01550 -3.11273 -2.21860 0.90038 1.71637 -1.44784 -1.39726 2.76781 0.66703 0.96786 -1.15026 3.03215 3.14050 0.00537 0.00143 -3.14114 -0.01549 3.12403 3.12809 -0.01558 0.00700 3.13520 -3.11265 0.01556 -3.12765 0.00995 -0.00993 3.12767 -0.36313 2.80608 1.81172 -1.30226 -2.41573 0.75347 -0.01511 3.12037 3.13995 -0.00776 3.12987 -0.00841 -0.00534 3.13956 0.01099 -3.13738 -3.13410 0.00072 0.00471 -3.13835 -3.13350 0.00662 -0.00341 -3.13814 -3.14088 0.00758 3.13762 0.01181 -0.03279 3.12459 -3.12435 0.01951 0.00118 -3.13814 3.12778 -0.01205 0.00150 -3.13834 0.00139 -3.14145 -3.13870 0.00165 -0.00218 -3.13582 3.13719 0.00354 -0.00304 3.14106 3.13675 -0.00233 -0.00483 3.13777 3.13798 -0.00260 3.14001 -0.00936 0.00057 3.13439 -3.13740 0.00174 0.00204 3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000021 0.007382 0.001783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.883210e-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 1 1 2 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 10 37 11 38 15 8 8 9 10 27 12 25 22 11 14 15 26 12 13 16 18 16 28 17 29 19 20 21 30 23 31 24 32 25 33 23 24 34 35 36 1.4553 1.0003 1.3867 1.006 1.2683 1.2892 1.2899 1.455 1.4735 1.0299 1.3853 1.347 1.491 1.4121 1.4273 1.5541 1.1024 1.4404 1.4522 1.4332 1.4343 1.3955 1.095 1.4937 1.0957 1.4228 1.4231 1.3955 1.0962 1.4074 1.0934 1.4048 1.0943 1.4327 1.0945 1.4112 1.4124 1.0927 1.0928 1.0967 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 11 9 9 10 12 4 4 5 6 6 11 1 1 1 6 6 15 2 2 9 7 7 11 12 12 16 9 9 16 3 3 10 13 13 14 15 15 19 13 13 21 17 17 23 17 17 24 18 18 25 8 8 23 19 19 22 20 20 22 7 7 21 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 38 10 27 27 25 5 22 22 11 14 14 6 15 26 15 26 26 9 12 12 11 13 13 16 18 18 16 28 28 10 17 17 14 29 29 19 20 20 21 30 30 23 31 31 24 32 32 25 33 33 23 24 24 22 34 34 22 35 35 21 36 36 107.2242 105.1182 117.6251 114.3299 112.1034 117.5033 124.4728 117.8146 117.7125 115.2594 123.7078 121.02 114.5191 109.2443 106.4859 107.2024 107.7175 111.7428 119.5592 120.1293 120.3072 119.0759 123.0602 117.863 120.4961 116.9045 122.5991 120.0069 118.364 121.6287 117.4793 121.7762 120.7247 120.3001 119.2328 120.466 122.5613 117.8266 119.6063 119.773 119.2253 121.0017 120.3504 120.8782 118.7714 120.6652 118.4169 120.9179 118.8769 121.4145 119.7085 118.7702 118.7808 122.4489 118.5776 121.751 119.6698 118.3513 122.0905 119.558 123.8805 115.9941 120.1254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 10 10 27 27 9 9 9 27 27 27 25 25 12 12 4 4 5 5 6 6 14 14 6 6 11 11 1 1 6 6 26 26 2 2 9 9 7 7 11 11 12 12 18 18 12 12 16 16 9 9 28 28 3 3 10 10 15 15 20 20 15 15 19 19 13 13 30 30 17 17 31 31 17 17 32 32 18 18 33 33 8 8 24 24 8 8 23 1 1 1 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 10 10 11 11 9 9 9 9 10 10 10 10 10 10 12 12 25 25 22 22 22 22 11 11 11 11 14 14 14 14 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 6 15 26 9 12 11 14 11 14 1 15 26 1 15 26 11 13 21 36 23 24 23 24 2 12 2 12 16 28 16 28 3 17 3 17 3 17 7 13 7 13 16 18 16 18 14 29 14 29 21 30 21 30 13 29 13 29 19 20 19 20 23 31 23 31 24 32 24 32 25 33 25 33 22 34 22 34 22 35 22 35 7 36 7 36 19 34 19 34 20 35 20 -99.2105 21.0237 141.8544 0.8747 -178.3715 -127.0017 51.708 98.353 -82.9373 -80.1056 158.5323 38.1341 55.4909 -65.8713 173.7305 179.9467 0.3039 0.0772 -179.9701 -0.9443 178.938 179.1775 -0.9403 0.3945 179.6393 -178.3531 0.8918 -179.2075 0.5551 -0.5692 179.1935 -20.9066 160.682 103.7198 -74.6915 -138.4762 43.1125 -0.8635 178.7978 179.896 -0.4427 179.3365 -0.473 -0.3103 179.8802 0.6346 -179.7482 -179.5671 0.0502 0.2637 -179.8204 -179.5415 0.3744 -0.1976 -179.8101 -179.9523 0.4352 179.73 0.6122 -1.9279 178.9543 -179.024 1.0919 0.0787 -179.8054 179.2257 -0.6723 0.0809 -179.8171 0.0788 -179.9906 -179.8355 0.0951 -0.135 -179.675 179.7515 0.2115 -0.1762 179.9662 179.7192 -0.1384 -0.27 179.7792 179.7982 -0.1526 179.9138 -0.5363 0.0361 179.5859 -179.7585 0.1028 0.1192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.1989999999998 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13227 0.85951 0.94041 0.89753 1.26475 0.96962 1.23386 0.49090 0.19892 0.43844 1.13227 0.85943 0.94870 0.89680 1.09645 1.19213 1.17895 0.30124 0.38037 0.39013 1.13245 0.85920 0.97381 0.84879 1.24508 1.14907 1.00911 0.37853 0.24129 0.33489 1.13261 0.85892 0.98364 0.90695 1.25774 1.04972 1.04019 0.35832 0.23452 0.34889 1.13260 0.85892 0.98314 0.90730 0.92834 1.37870 1.04120 0.16538 0.42977 0.35056 1.15932 0.83094 0.82430 0.79333 0.96680 1.06763 1.02515 0.21041 0.28835 0.25671 1.15975 0.83029 0.89057 0.73934 1.02232 0.94616 0.95881 0.13457 0.00934 0.27165 1.15950 0.83052 0.90157 0.55774 0.98537 1.01485 0.98352 0.08241 0.15050 0.29194 1.17427 0.81399 0.74717 0.37138 0.83536 0.88824 0.88180 0.02597 -0.00960 0.15113 1.17446 0.81396 0.74549 0.60559 0.86625 0.79179 0.87708 0.04148 0.10177 0.22533 1.17439 0.81375 0.77397 0.31643 0.84777 0.91193 0.79532 0.05646 0.10322 0.12298 1.17429 0.81379 0.75642 0.42800 0.89298 0.86165 0.85243 0.10222 0.10649 0.18698 1.17432 0.81385 0.75843 0.40500 0.88511 0.90892 0.82976 -0.09756 -0.14416 -0.01962 1.17435 0.81397 0.75127 0.54507 0.88522 0.92744 0.81868 0.03294 0.19052 0.15968 1.17456 0.81361 0.79413 0.34049 0.89278 0.89149 0.70573 0.09815 0.09328 0.13941 1.17430 0.81403 0.74711 0.55555 0.90487 0.89304 0.84688 0.19334 0.10195 0.22124 1.17434 0.81382 0.75758 0.44595 0.92716 0.91716 0.77637 -0.21989 -0.18035 0.22904 1.17438 0.81400 0.75871 0.51337 0.88287 0.91511 0.82396 0.14239 0.07964 0.21694 1.17435 0.81386 0.75350 0.58787 0.96715 0.91699 0.74181 0.17609 -0.01574 0.22731 1.17437 0.81398 0.75408 0.56421 0.92520 0.95929 0.73548 0.04987 0.15350 0.21272 1.17438 0.81411 0.75649 0.50942 0.89475 0.91247 0.81957 0.15378 0.01539 0.13188 1.17440 0.81391 0.77146 0.36831 0.91636 0.83315 0.82742 -0.17694 -0.10066 0.22245 1.17436 0.81399 0.75402 0.56818 0.91590 0.97137 0.73847 0.06021 0.18634 0.20663 1.17436 0.81400 0.75298 0.57833 0.97266 0.91219 0.74160 0.16761 0.04712 0.21193 1.17441 0.81415 0.77039 0.50219 0.84528 0.92684 0.81559 0.16189 0.17256 0.19901 0.50648 0.21589 0.49218 0.21374 0.51112 0.21468 0.51748 0.24362 0.51768 0.23005 0.51152 0.20959 0.50912 0.20970 0.51639 0.24939 0.50341 0.19726 0.50514 0.20412 0.51588 0.23931 0.47168 0.15895 0.46492 0.15616 3.2549 3.9913 -1.3134 5.3151 -138.7526 -154.7174 -144.1660 -15.4244 -7.0658 6.2654 7.1261 -8.8387 1.7126 -15.4244 -7.0658 6.2654 214.6485 62.5346 24.0502 104.4387 64.9677 -51.5103 -1.3016 4.0480 11.5129 8.2308 -10287.3545 -3590.9646 -500.4456 -1018.3317 43.6712 -433.1138 186.9332 284.9772 160.2734 -2546.1256 -1784.1229 -693.3087 50.4928 124.7096 7.9566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.1989999999998 AuxInfo=1/0/N:21,18,19,20,16,23,24,14,25,13,17,22,9,12,15,11,10,7,6,8,3,2,1,4,5/E:(3,4)(6,7)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,24.1,25.1/rA:38OOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s1s6;s2s9;s7s11;s12;s9;s3s10;s13s14;s15;s13;s17;s17;s18;s8;s19s22;s20s22;s7s21;s10;s6;s14;s16;s18;s19;s20;s21;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102608 0.000000 2.669210 5.473509 0.000000 8.592046 6.379609 7.377753 0.000000 8.840328 7.442267 7.006680 2.282173 0.000000 2.463525 2.719293 3.260362 7.342687 7.866154 0.000000 6.901539 2.809699 7.985834 8.162939 9.685524 4.855738 0.000000 8.046254 6.376187 6.511898 1.289167 1.289917 6.951221 8.509802 0.000000 3.225271 2.418473 4.655987 7.908851 8.771696 1.454971 3.727103 7.734014 0.000000 1.455318 3.880220 2.417213 7.236619 7.616391 1.473489 5.956101 6.749327 2.505250 0.000000 4.551944 1.386690 5.600037 7.424882 8.532109 2.421670 2.435764 7.429962 1.412120 3.585259 0.000000 5.635364 2.450041 6.977224 8.271246 9.617295 3.763911 1.385274 8.454562 2.474180 4.827009 1.440366 0.000000 5.633235 3.753714 7.454104 9.445982 10.780867 4.285307 2.494531 9.607865 2.832424 5.159687 2.477633 1.452195 0.000000 3.264397 3.730869 5.363655 9.115624 10.022354 2.541457 4.259529 8.968542 1.427286 3.127241 2.471548 2.874650 2.453523 0.000000 2.454403 4.435341 1.268322 6.497983 6.475483 2.437397 6.916428 5.784942 3.772029 1.554103 4.590315 5.957618 6.517572 4.622165 0.000000 4.598591 4.239120 6.741476 9.808878 10.944447 3.801447 3.788890 9.819520 2.444778 4.448132 2.852946 2.505058 1.433191 1.395544 5.938471 0.000000 3.832620 4.275960 2.415557 5.024505 5.024249 3.202298 6.863118 4.292389 4.385282 2.649197 4.798753 6.147199 6.949963 5.459008 1.493665 6.641161 0.000000 6.992103 4.909459 8.882703 10.405324 11.901820 5.717549 2.859366 10.693736 4.265954 6.566864 3.769891 2.459892 1.434290 3.780454 7.931356 2.515189 8.307032 0.000000 4.433958 3.594343 3.708858 4.180186 4.804989 3.344947 5.955706 3.783878 4.136040 3.056791 4.208012 5.408438 6.318927 5.270187 2.557922 6.244882 1.422804 7.576494 0.000000 4.930876 5.384931 2.831635 4.801561 4.176573 4.462174 8.065701 3.780573 5.725425 3.930004 6.080028 7.446044 8.320702 6.826676 2.498136 8.034017 1.423089 9.675302 2.459712 0.000000 8.039355 5.074733 9.686174 10.305470 11.944722 6.474022 2.453247 10.724382 5.077823 7.425316 4.225901 2.785619 2.447913 4.900917 8.664266 3.775746 8.838238 1.395470 7.962804 10.148971 0.000000 6.571341 5.357246 5.052086 2.383025 2.382377 5.560286 7.709777 1.490996 6.445019 5.290826 6.312370 7.456264 8.535029 7.659664 4.294084 8.606667 2.801396 9.717355 2.423312 2.419274 9.900340 0.000000 5.833025 4.264300 4.870529 2.773514 3.651372 4.649119 6.455287 2.498009 5.323851 4.464163 5.116609 6.181040 7.229012 6.503788 3.840323 7.352581 2.455346 8.376003 1.407389 2.837089 8.566352 1.411226 0.000000 6.220825 5.860862 4.236309 3.652714 2.772612 5.511597 8.451141 2.499174 6.640664 5.105240 6.748560 8.033809 9.040175 7.824709 3.800591 8.929989 2.457202 10.323119 2.842626 1.404795 10.639567 1.412431 2.474970 0.000000 7.948898 4.156174 9.236631 9.211470 10.863601 6.060994 1.346952 9.663896 4.810041 7.111969 3.653671 2.335937 2.799593 5.045034 8.167632 4.231439 8.147831 2.435355 7.196946 9.373288 1.432689 8.934704 7.650892 9.736649 0.000000 2.060070 3.907825 3.245139 6.910054 7.546668 2.091703 5.693398 6.573504 2.608332 1.102430 3.522731 4.599980 4.878967 3.098618 2.213578 4.237414 2.864712 6.214500 2.838008 4.234799 7.051137 5.184691 4.180032 5.236012 6.777639 0.000000 2.703371 3.193118 3.175541 7.920755 8.234118 1.029907 5.368341 7.425241 2.100564 2.091394 3.003246 4.311460 4.812016 3.025329 2.709560 4.286987 3.617942 6.224341 4.027187 4.677407 6.984152 6.028686 5.287341 5.799218 6.569303 2.971556 0.000000 2.601135 4.589740 5.010222 9.611684 10.345050 2.765997 5.353493 9.354052 2.172828 2.953713 3.446972 3.969040 3.458247 1.095015 4.465751 2.179301 5.535562 4.688791 5.580494 6.855500 5.895755 7.973358 6.907425 7.977978 6.124165 3.053507 3.109420 0.000000 5.071060 5.334794 7.435364 10.785619 11.924782 4.703248 4.676645 10.798765 3.443216 5.180320 3.948618 3.491592 2.188239 2.167647 6.717178 1.095702 7.522716 2.752598 7.179202 8.918760 4.138836 9.570343 8.314038 9.862912 4.890134 4.945744 5.133733 2.525373 0.000000 7.327676 5.886245 9.435214 11.338259 12.818555 6.364817 3.955516 11.608437 4.917207 7.097884 4.660204 3.459606 2.189513 4.140602 8.544344 2.753078 9.040267 1.096151 8.374680 10.434531 2.173617 10.590632 9.241309 11.151710 3.441939 6.732208 6.846490 4.873750 2.535431 0.000000 4.092615 2.993271 4.067410 4.824060 5.766211 2.857117 5.088622 4.653960 3.326733 2.699451 3.362364 4.468307 5.307057 4.390128 2.806267 5.260819 2.194675 6.541323 1.093372 3.457393 6.965070 3.411034 2.158125 3.935936 6.284266 2.228651 3.726860 4.799228 6.190034 7.320572 0.000000 4.955629 6.105989 2.471298 5.782165 4.853415 4.827775 8.836711 4.675002 6.203680 4.215763 6.719841 8.128260 8.925718 7.222853 2.665342 8.511334 2.169070 10.319558 3.441387 1.094304 10.876493 3.423193 3.931062 2.179606 10.155266 4.707566 4.856651 7.113650 9.346095 11.031889 4.351063 0.000000 9.066043 6.131093 10.770377 11.167867 12.886538 7.561942 3.422125 11.655580 6.156123 8.491730 5.319076 3.878715 3.452600 5.895740 9.746453 4.685039 9.907944 2.176527 8.997521 11.216826 1.094452 10.889629 9.548729 11.674476 2.191939 8.087318 8.063174 6.847987 4.873618 2.530520 7.994724 11.958771 0.000000 6.512139 4.302637 5.851198 2.428387 3.973372 5.180431 6.105053 2.693576 5.591760 5.120791 5.159129 6.018005 7.104458 6.736132 4.742656 7.403716 3.456829 8.119987 2.189351 3.929361 8.169522 2.170755 1.092699 3.453857 7.204680 4.676818 5.904334 7.262966 8.365392 9.013717 2.508829 5.023497 9.090952 0.000000 7.114457 6.847161 4.912632 3.972382 2.425199 6.498336 9.457999 2.693052 7.675479 6.081860 7.783916 9.078060 10.106880 8.864309 4.687728 9.992938 3.460179 11.392063 3.934991 2.190654 11.686041 2.170755 3.453009 1.092847 10.747473 6.268973 6.697276 8.983649 10.924697 12.229378 5.028154 2.547676 12.718184 4.336241 0.000000 8.923219 4.758730 10.048988 9.330547 11.070952 6.931704 2.076487 9.884961 5.764297 8.003886 4.510676 3.315337 3.896132 6.105959 8.957474 5.327531 8.801833 3.430861 7.776184 9.954761 2.198281 9.300434 8.061403 10.189920 1.096676 7.662741 7.422822 7.192128 5.975825 4.355424 6.928031 10.781717 2.525503 7.515142 11.162717 0.000000 1.000258 5.643860 2.078799 8.806811 8.796996 2.950225 7.658334 8.127617 3.961673 1.995135 5.251457 6.425530 6.501850 4.121090 2.360747 5.482818 3.844883 7.879961 4.730734 4.710829 8.906320 6.638688 6.095519 6.079216 8.757599 2.807202 2.905227 3.437081 5.952900 8.230182 4.604421 4.520520 9.945911 6.894496 6.870675 9.709216 0.000000 4.473286 1.005989 4.527714 6.083710 6.883200 2.089280 3.790957 5.890022 2.359808 3.186273 1.913788 3.246613 4.390532 3.783565 3.527576 4.589018 3.388371 5.664604 2.932644 4.471499 5.973465 4.737633 3.761737 5.060075 5.132939 3.390322 2.511432 4.452473 5.664403 6.573371 2.521966 5.136722 7.047666 4.045777 6.039873 5.762957 4.897967 0.000000 0.3361581 0.1115362 0.0868070 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 81567 LenC2= 12611 LenP2D= 39642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.28D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1193.90854859404 -1193.98172133751 -0.073172743465 -1183.25208618706 10.729635150449 -1193.92330385346 -10.671217666405 -1192.15148803917 1.771815814292 -1194.35130440814 -2.199816368969 -1194.36205057643 -0.010746168294 -1194.37478143758 -0.012730861148 -1194.37807447988 -0.003293042300 -1194.37943193710 -0.001357457215 -1194.37953544192 -0.000103504821 -1194.37955063578 -0.000015193860 -1194.37955387942 -0.000003243646 -1194.37969703325 -0.000143153826 -1194.37970334011 -0.000006306863 -1194.37970142872 0.000001911390 -1194.37970892215 -0.000007493429 -1194.37971037730 -0.000001455144 -1194.37971072320 -0.000000345907 -1194.37971073456 -0.000000011361 -1194.37971073510 -0.000000000538 -1194.37971073513 -0.000000000029 -1194.37971073513 0.000000000005 -1194.37971074 23 1.190170478176e+03 -6.865093354384e+03 2.442974852465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 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. 1.28055914e+00 1.57030228e+00 -5.16747642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 7 7 7 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 0.007849414 0.022369733 -0.015265162 -0.020641069 -0.005563304 0.018924026 -0.033826692 0.067186108 0.025181999 0.051595900 -0.081718397 -0.002559282 -0.095947903 0.009028066 0.004092173 0.006101454 -0.011162373 -0.002668214 -0.014776837 0.005474752 0.007052655 0.036862484 0.060301071 -0.001227587 0.000821573 0.005006255 0.001940321 -0.003968834 -0.000650958 0.000445449 0.015483682 -0.008307698 -0.004972202 -0.006701683 -0.005991707 0.006204122 0.007507106 0.006103981 -0.008128367 -0.013403282 0.011299980 0.002625614 0.030958490 -0.062237703 -0.027466647 0.015317113 -0.007799797 -0.006116289 0.003587418 0.011778034 0.003437537 -0.002695781 0.016226702 -0.005825397 0.011824423 -0.005261638 -0.002987896 -0.008173449 0.007030008 0.001531967 0.002545682 -0.018331940 0.007229739 0.004213213 0.006361073 0.000016317 0.005896055 -0.014170207 -0.000427889 -0.014330422 -0.000202871 0.000400645 0.010912475 -0.005515666 -0.004337145 0.000254981 -0.001191167 0.014726672 -0.006625784 -0.000408006 0.000897682 -0.000387934 0.000993105 -0.000227407 0.002863384 0.002378287 -0.002890651 0.002667858 0.001552584 -0.002496333 -0.003243009 -0.000168491 -0.001080130 0.001457136 -0.000322372 -0.000195070 0.003617189 -0.002161341 -0.001315574 -0.002287274 0.002041609 0.000243318 0.002044930 -0.001420008 -0.000259943 -0.000531407 0.000573069 0.000038607 -0.004844799 -0.003325619 0.001555211 0.008004200 0.000206846 -0.006096869 0.095947903 0.019016323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1194.40817834229 -1194.40826675515 -0.000088412862 -1194.40826665500 0.000000100152 -1194.40826717823 -0.000000523233 -1194.40826745116 -0.000000272930 -1194.40826754921 -0.000000098047 -1194.40826756794 -0.000000018729 -1194.40826756837 -0.000000000429 -1194.40826756838 -0.000000000017 -1194.40826756843 -0.000000000045 -1194.40826757 10 1.188961580799e+03 -6.805809292527e+03 2.414020093706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818834 -18.818727 -18.808721 -18.796797 -18.781956 -14.229010 -14.042340 -14.004350 -10.035117 -10.017908 -10.002924 -9.981190 -9.972682 -9.963764 -9.961698 -9.961670 -9.958687 -9.957225 -9.954019 -9.943332 -9.936346 -9.931622 -9.924713 -9.922943 -9.917840 -1.128382 -1.008701 -0.984752 -0.973609 -0.956582 -0.872504 -0.866062 -0.843229 -0.780880 -0.771856 -0.740692 -0.732835 -0.704712 -0.688590 -0.677609 -0.649611 -0.603197 -0.593229 -0.588693 -0.580671 -0.557384 -0.548304 -0.525340 -0.513367 -0.503743 -0.491886 -0.486807 -0.485601 -0.473037 -0.467697 -0.451249 -0.446217 -0.443982 -0.438129 -0.429900 -0.426573 -0.413670 -0.403104 -0.396977 -0.392348 -0.387107 -0.384293 -0.366680 -0.363875 -0.357545 -0.353287 -0.339998 -0.338600 -0.317096 -0.308067 -0.306111 -0.289592 -0.287403 -0.279022 -0.277682 -0.273707 -0.266842 -0.257651 -0.255961 -0.243735 -0.232866 -0.205734 -0.199091 -0.166738 -0.125898 -0.090570 -0.089120 -0.062700 -0.043251 -0.022791 0.021869 0.031828 0.036871 0.047029 0.064348 0.068743 0.076368 0.087500 0.095804 0.102326 0.112663 0.115183 0.119194 0.122424 0.127678 0.130085 0.131260 0.134093 0.149257 0.152492 0.157687 0.164506 0.169341 0.177155 0.182879 0.187736 0.201200 0.208783 0.214284 0.221884 0.226648 0.235310 0.240510 0.249247 0.251604 0.252974 0.259610 0.270183 0.273216 0.283516 0.289850 0.292647 0.299482 0.306025 0.308513 0.312264 0.318336 0.321037 0.326139 0.326657 0.331490 0.337571 0.344415 0.350538 0.353099 0.356040 0.360931 0.364696 0.371873 0.376880 0.379186 0.381876 0.385952 0.388997 0.398104 0.410964 0.413572 0.419399 0.426030 0.430841 0.435371 0.441271 0.444264 0.463248 0.469001 0.470141 0.475924 0.486295 0.513371 0.521818 0.525100 0.535048 0.538639 0.544902 0.555461 0.568612 0.575701 0.582364 0.587553 0.596745 0.605015 0.611414 0.620832 0.622432 0.641423 0.658660 0.662134 0.667959 0.677686 0.683061 0.696091 0.711566 0.713682 0.727144 0.729340 0.750510 0.774316 0.776534 0.780185 0.782961 0.801444 0.806348 0.818370 0.833626 0.843827 0.866162 0.877188 0.891313 0.905963 0.912666 0.921272 0.930499 0.939735 0.945969 0.956035 0.967577 0.984988 1.008229 1.011188 1.023841 1.042130 1.062752 1.068834 1.090842 1.113610 1.120875 1.141545 1.158490 1.165322 1.192405 1.217025 1.234206 1.238546 1.307725 1.352720 1.354458 1.386948 1.424432 1.452693 1.482826 1.524828 1.529531 1.640927 1.712643 1.732646 1.752537 22.237044 22.287858 22.452011 22.464683 22.524791 22.530103 22.540265 22.556744 22.568077 22.606448 22.628478 22.646220 22.679924 22.711740 22.719143 22.733232 22.769474 31.322354 31.506718 31.540431 41.430521 41.493241 41.510995 41.533614 41.537089 29.116601 29.116798 29.117006 29.116073 29.117497 22.046767 22.047534 22.045858 15.954237 15.959132 15.954583 15.954230 15.953422 15.953846 15.953187 15.954433 15.954084 15.955247 15.953250 15.955475 15.953706 15.954485 15.955108 15.954085 15.954396 2.501181 2.510940 2.519967 2.820201 2.566945 1.841795 2.001570 1.582689 1.640507 1.805045 1.682667 1.640546 1.778638 1.792767 1.850326 1.823605 1.538675 1.608904 1.752368 1.812317 1.613113 1.452929 1.581157 1.646547 2.097189 1.663806 1.701135 1.586897 1.692815 1.593415 1.564835 1.902063 1.454834 1.547422 1.821745 1.224291 1.495315 1.647971 1.407999 1.424676 1.166618 1.762570 1.343338 1.489887 1.470204 1.474424 1.469952 1.681952 2.258248 2.019756 1.272965 1.696300 2.040988 1.574944 1.919362 2.374288 1.587724 2.108143 2.579516 1.670977 1.824388 1.908888 1.642510 2.227133 2.289874 1.604941 1.434340 1.486307 1.939409 1.659662 1.641592 2.001725 2.292675 1.928278 1.755319 1.666826 1.779539 1.559028 1.505774 1.298888 1.731847 1.803342 1.864148 1.485688 1.678635 1.370921 1.906469 1.712054 1.958640 2.132934 1.902276 1.484205 2.090663 1.987561 1.653326 1.931961 2.086473 1.803037 1.587291 1.433317 1.577758 1.401898 1.351400 1.540503 1.716595 1.558531 1.624885 1.649792 1.853633 1.843195 1.435876 1.520257 1.529729 1.518005 1.609709 1.600832 1.718818 1.983233 1.675977 2.026401 1.835315 1.908650 1.842743 1.901153 2.087207 1.661890 1.937623 1.663821 2.023295 1.828261 1.925083 2.105090 1.833349 1.863991 2.077566 1.893514 1.939319 2.232363 2.034030 1.781131 1.857672 1.740858 2.345853 2.119580 2.264433 2.141453 2.342592 2.112213 2.204234 2.429928 2.579647 2.558686 2.510652 1.967567 1.999251 2.671359 2.667725 2.759986 2.236086 2.701042 2.159024 2.290676 3.006797 2.486595 2.481603 2.446293 2.540618 2.308844 2.546650 2.355637 2.353277 2.256854 2.161179 2.253414 2.258532 2.309471 2.206673 2.453475 2.269025 2.479608 2.525175 2.600028 2.728634 2.597339 2.538614 2.691258 2.731486 2.794152 2.767309 2.787147 2.790429 2.884629 2.684060 2.807504 2.818193 2.961088 2.838258 2.995170 2.953782 2.959977 2.826583 2.947341 2.703381 2.957589 2.926889 2.987719 2.815191 2.986285 2.828838 2.677885 2.743452 2.682608 2.754721 2.855581 2.964099 3.858086 3.013377 2.955593 3.085689 3.833739 4.205997 4.676781 5.133419 4.981101 5.259751 5.157946 57.411037 57.410598 57.408231 57.414918 57.406899 57.403290 57.403017 57.394763 57.405696 57.409135 57.392801 57.396868 57.399508 57.392706 57.395909 57.383385 57.380854 80.066934 80.071852 80.068750 105.851714 105.844001 105.847174 105.844041 105.838875 1.188961580799D+03 PT9063.300S 2017-11-17T09:39:47.000+01:00 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 O O O O O N N N C C C C C C C C C C C 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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 -0.432723 -0.372030 -0.215553 -0.190629 -0.194165 -0.467726 0.025075 0.030167 0.163833 -0.200535 0.063288 -0.157445 0.490020 -0.308314 0.056252 -0.453238 0.336568 -0.324340 -0.337812 -0.319975 -0.178219 0.384251 -0.368712 -0.363215 -0.370650 0.256629 0.302164 0.281022 0.237511 0.249576 0.271593 0.289013 0.231195 0.299871 0.295192 0.245386 0.370359 0.376316 0.00000 1.13119965e+00 1.45526511e+00 -5.42587591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8752 3.6989 -1.3791 4.8837 -138.3328 -159.6906 -144.9592 -17.1371 -6.6470 8.2567 9.3281 -12.0297 2.7017 -17.1371 -6.6470 8.2567 264.4983 41.0125 24.6735 102.2511 74.0064 -47.1540 -6.1224 7.6112 12.5023 -7.5772 -10981.6647 -3598.1512 -516.7499 -1094.5009 129.4635 -449.0350 230.9740 331.6562 221.4358 -2701.8715 -1951.1978 -678.6450 114.1664 139.4545 -15.3730 0 -1194.4082676 7.293E-9 4.57E-5 6.9351922,-8.9438215,2.0086292,-12.7409994,-4.9418989,6.1386369 C01[X(C17H13N3O5)] 1.1311997 1.4552651 -0.5425876 @ 0.000001715 -0.000062469 0.000068763 0.000026664 -0.000015954 -0.000009749 -0.000007618 0.000086245 0.000023702 -0.000037006 0.000039548 0.000031296 0.000043747 -0.000022375 -0.000020542 0.000032017 -0.000150117 0.000128104 0.000011569 0.000006700 -0.000007689 0.000030818 0.000062873 -0.000026515 0.000047656 0.000062334 -0.000065540 -0.000046859 0.000176961 -0.000120767 -0.000037873 0.000017104 0.000020332 0.000006689 -0.000026010 0.000020634 0.000014733 0.000005424 -0.000013821 0.000020965 -0.000002218 -0.000013139 0.000037654 -0.000171677 -0.000065918 -0.000032940 -0.000016304 0.000020449 0.000042654 0.000048052 0.000017979 -0.000001206 -0.000015833 0.000009133 -0.000007040 -0.000033105 -0.000014468 -0.000059764 -0.000018530 0.000005577 -0.000005796 0.000010268 0.000004433 -0.000089737 -0.000158694 0.000013064 0.000034213 0.000063828 -0.000002647 0.000054676 0.000080678 -0.000006018 -0.000010948 -0.000004035 0.000002062 -0.000027371 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17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.1989999999998 0 1 AuxInfo=1/0/N:21,18,19,20,16,23,24,14,25,13,17,22,9,12,15,11,10,7,6,8,3,2,1,4,5/E:(3,4)(6,7)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,24.1,25.1/rA:38OOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s1s6;s2s9;s7s11;s12;s9;s3s10;s13s14;s15;s13;s17;s17;s18;s8;s19s22;s20s22;s7s21;s10;s6;s14;s16;s18;s19;s20;s21;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30197.inp" -scrdir="/scratch/" chk=000213262-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 000213262 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 16 16 16 16 16 14 14 14 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 15.9949146 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 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 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000308 0.000066 0.092710 0.027967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.380706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2008.4194189084 276 652 276 88 88 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 38 38 38 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 0 326.1989999999998 AuxInfo=1/0/N:21,18,19,20,16,23,24,14,25,13,17,22,9,12,15,11,10,7,6,8,3,2,1,4,5/E:(3,4)(6,7)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,24.1,25.1/rA:38OOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s1s6;s2s9;s7s11;s12;s9;s3s10;s13s14;s15;s13;s17;s17;s18;s8;s19s22;s20s22;s7s21;s10;s6;s14;s16;s18;s19;s20;s21;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102607 0.000000 2.669210 5.473509 0.000000 8.592045 6.379609 7.377752 0.000000 8.840327 7.442266 7.006679 2.282172 0.000000 2.463525 2.719292 3.260362 7.342686 7.866153 0.000000 6.901539 2.809700 7.985833 8.162939 9.685524 4.855738 0.000000 8.046254 6.376187 6.511898 1.289166 1.289917 6.951221 8.509801 0.000000 3.225271 2.418473 4.655987 7.908850 8.771695 1.454971 3.727103 7.734013 0.000000 1.455318 3.880220 2.417214 7.236618 7.616390 1.473489 5.956100 6.749327 2.505250 0.000000 4.551944 1.386690 5.600037 7.424881 8.532108 2.421669 2.435764 7.429962 1.412119 3.585258 0.000000 5.635365 2.450042 6.977224 8.271246 9.617294 3.763911 1.385274 8.454563 2.474180 4.827009 1.440367 0.000000 5.633236 3.753715 7.454104 9.445982 10.780867 4.285308 2.494531 9.607866 2.832424 5.159687 2.477634 1.452195 0.000000 3.264397 3.730869 5.363655 9.115623 10.022353 2.541457 4.259529 8.968542 1.427286 3.127241 2.471548 2.874650 2.453523 0.000000 2.454403 4.435341 1.268322 6.497982 6.475481 2.437397 6.916428 5.784942 3.772029 1.554103 4.590315 5.957619 6.517572 4.622165 0.000000 4.598591 4.239121 6.741477 9.808878 10.944447 3.801447 3.788891 9.819521 2.444778 4.448133 2.852947 2.505058 1.433191 1.395544 5.938471 0.000000 3.832619 4.275959 2.415557 5.024504 5.024248 3.202297 6.863117 4.292389 4.385282 2.649197 4.798752 6.147199 6.949963 5.459008 1.493664 6.641162 0.000000 6.992103 4.909459 8.882703 10.405323 11.901819 5.717549 2.859367 10.693735 4.265954 6.566863 3.769892 2.459891 1.434289 3.780454 7.931356 2.515189 8.307032 0.000000 4.433957 3.594343 3.708857 4.180186 4.804988 3.344947 5.955705 3.783878 4.136040 3.056791 4.208012 5.408439 6.318927 5.270186 2.557922 6.244882 1.422804 7.576494 0.000000 4.930875 5.384930 2.831634 4.801561 4.176573 4.462173 8.065700 3.780573 5.725424 3.930003 6.080027 7.446044 8.320702 6.826675 2.498135 8.034017 1.423089 9.675301 2.459711 0.000000 8.039356 5.074734 9.686174 10.305470 11.944722 6.474022 2.453247 10.724382 5.077823 7.425316 4.225901 2.785619 2.447913 4.900917 8.664266 3.775747 8.838238 1.395471 7.962804 10.148971 0.000000 6.571341 5.357245 5.052086 2.383024 2.382376 5.560286 7.709777 1.490996 6.445019 5.290826 6.312369 7.456265 8.535030 7.659663 4.294083 8.606668 2.801396 9.717355 2.423312 2.419273 9.900340 0.000000 5.833025 4.264300 4.870529 2.773513 3.651372 4.649119 6.455287 2.498009 5.323851 4.464163 5.116609 6.181041 7.229013 6.503788 3.840323 7.352581 2.455347 8.376003 1.407390 2.837089 8.566352 1.411226 0.000000 6.220825 5.860862 4.236308 3.652714 2.772611 5.511596 8.451141 2.499174 6.640664 5.105240 6.748560 8.033809 9.040175 7.824709 3.800590 8.929990 2.457203 10.323119 2.842627 1.404795 10.639567 1.412431 2.474970 0.000000 7.948897 4.156174 9.236630 9.211469 10.863600 6.060994 1.346952 9.663895 4.810041 7.111968 3.653671 2.335936 2.799592 5.045033 8.167631 4.231438 8.147831 2.435355 7.196946 9.373287 1.432689 8.934704 7.650891 9.736648 0.000000 2.060070 3.907825 3.245139 6.910053 7.546667 2.091703 5.693398 6.573504 2.608332 1.102430 3.522730 4.599980 4.878968 3.098618 2.213578 4.237415 2.864712 6.214500 2.838008 4.234798 7.051137 5.184691 4.180032 5.236012 6.777638 0.000000 2.703371 3.193117 3.175541 7.920755 8.234118 1.029907 5.368341 7.425241 2.100564 2.091393 3.003245 4.311460 4.812015 3.025328 2.709560 4.286986 3.617942 6.224341 4.027187 4.677407 6.984151 6.028686 5.287341 5.799218 6.569302 2.971555 0.000000 2.601135 4.589740 5.010222 9.611683 10.345049 2.765997 5.353493 9.354052 2.172828 2.953713 3.446972 3.969040 3.458247 1.095015 4.465751 2.179301 5.535561 4.688791 5.580494 6.855500 5.895755 7.973358 6.907425 7.977978 6.124164 3.053507 3.109420 0.000000 5.071061 5.334794 7.435364 10.785618 11.924781 4.703249 4.676646 10.798765 3.443217 5.180320 3.948618 3.491592 2.188239 2.167647 6.717178 1.095701 7.522716 2.752597 7.179202 8.918760 4.138836 9.570343 8.314038 9.862912 4.890134 4.945744 5.133733 2.525374 0.000000 7.327676 5.886246 9.435213 11.338259 12.818554 6.364817 3.955517 11.608437 4.917207 7.097883 4.660204 3.459606 2.189513 4.140602 8.544343 2.753078 9.040266 1.096151 8.374680 10.434531 2.173618 10.590631 9.241309 11.151710 3.441939 6.732208 6.846489 4.873750 2.535430 0.000000 4.092615 2.993271 4.067410 4.824060 5.766211 2.857116 5.088622 4.653961 3.326732 2.699450 3.362364 4.468307 5.307057 4.390128 2.806267 5.260819 2.194675 6.541323 1.093372 3.457392 6.965070 3.411034 2.158126 3.935936 6.284265 2.228650 3.726859 4.799227 6.190033 7.320572 0.000000 4.955629 6.105988 2.471298 5.782164 4.853414 4.827775 8.836711 4.675002 6.203680 4.215764 6.719841 8.128261 8.925719 7.222854 2.665342 8.511335 2.169070 10.319558 3.441387 1.094305 10.876494 3.423192 3.931062 2.179605 10.155266 4.707566 4.856651 7.113650 9.346096 11.031889 4.351063 0.000000 9.066044 6.131094 10.770377 11.167867 12.886538 7.561943 3.422126 11.655580 6.156123 8.491731 5.319077 3.878715 3.452600 5.895740 9.746454 4.685040 9.907944 2.176528 8.997522 11.216826 1.094453 10.889629 9.548729 11.674477 2.191940 8.087319 8.063174 6.847988 4.873618 2.530521 7.994725 11.958772 0.000000 6.512138 4.302636 5.851197 2.428387 3.973371 5.180430 6.105052 2.693576 5.591759 5.120790 5.159128 6.018005 7.104458 6.736131 4.742655 7.403716 3.456829 8.119987 2.189351 3.929360 8.169521 2.170755 1.092699 3.453858 7.204679 4.676817 5.904334 7.262965 8.365391 9.013717 2.508828 5.023496 9.090953 0.000000 7.114457 6.847160 4.912632 3.972382 2.425199 6.498335 9.457999 2.693052 7.675478 6.081859 7.783915 9.078060 10.106880 8.864309 4.687727 9.992938 3.460179 11.392062 3.934990 2.190654 11.686041 2.170754 3.453009 1.092846 10.747472 6.268973 6.697276 8.983648 10.924697 12.229377 5.028154 2.547675 12.718184 4.336240 0.000000 8.923219 4.758731 10.048988 9.330547 11.070951 6.931704 2.076487 9.884961 5.764297 8.003886 4.510677 3.315337 3.896132 6.105958 8.957474 5.327531 8.801832 3.430861 7.776183 9.954760 2.198281 9.300434 8.061403 10.189920 1.096676 7.662741 7.422821 7.192128 5.975825 4.355425 6.928031 10.781717 2.525503 7.515141 11.162717 0.000000 1.000258 5.643860 2.078800 8.806811 8.796996 2.950225 7.658334 8.127618 3.961673 1.995136 5.251457 6.425531 6.501850 4.121089 2.360749 5.482818 3.844883 7.879960 4.730734 4.710830 8.906320 6.638688 6.095520 6.079216 8.757599 2.807202 2.905227 3.437080 5.952900 8.230182 4.604421 4.520522 9.945912 6.894497 6.870675 9.709217 0.000000 4.473285 1.005988 4.527713 6.083710 6.883200 2.089279 3.790957 5.890023 2.359807 3.186272 1.913787 3.246613 4.390532 3.783564 3.527576 4.589018 3.388371 5.664603 2.932643 4.471499 5.973464 4.737633 3.761738 5.060075 5.132938 3.390322 2.511432 4.452473 5.664403 6.573370 2.521966 5.136722 7.047667 4.045776 6.039873 5.762957 4.897967 0.000000 C17H13N3O5 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 0 326.1989999999998 AuxInfo=1/0/N:21,18,19,20,16,23,24,14,25,13,17,22,9,12,15,11,10,7,6,8,3,2,1,4,5/E:(3,4)(6,7)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,21.1,24.1,25.1/rA:38OOO1O1O1NN2NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s6;s1s6;s2s9;s7s11;s12;s9;s3s10;s13s14;s15;s13;s17;s17;s18;s8;s19s22;s20s22;s7s21;s10;s6;s14;s16;s18;s19;s20;s21;s23;s24;s25;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361582 0.1115362 0.0868070 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= 81567 LenC2= 12611 LenP2D= 39642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.28D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 264 264 264 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1193.92089041774 -1194.01650259206 -0.095612174324 -1183.60494344146 10.411559150602 -1193.99838091165 -10.393437470189 -1193.14277520769 0.855605703956 -1194.37925170804 -1.236476500344 -1194.39549901532 -0.016247307287 -1194.40257645647 -0.007077441148 -1194.40612367915 -0.003547222677 -1194.40791221569 -0.001788536543 -1194.40808591988 -0.000173704188 -1194.40809389115 -0.000007971274 -1194.40831373375 -0.000219842598 -1194.40831795319 -0.000004219435 -1194.40831400729 0.000003945897 -1194.40832003958 -0.000006032287 -1194.40832149287 -0.000001453298 -1194.40832165162 -0.000000158747 -1194.40832165708 -0.000000005462 -1194.40832165731 -0.000000000227 -1194.40832165731 -0.000000000001 -1194.40832165730 0.000000000008 -1194.40832166 22 1.188961309961e+03 -6.805808720601e+03 2.414019670075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 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= 690000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.00D+03 1.44D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 6.78D+02 6.36D+00. 114 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.59D+00 9.24D-02. 114 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.78D-03 3.00D-03. 104 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 3.31D-07 3.17D-05. 27 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 3.45D-11 6.22D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 8.05D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.52D-14 Solved reduced A of dimension 590 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.761 -12.676 282.678 -35.523 2.691 114.897 618.700 -41.035 665.530 -124.091 16.614 226.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5429.600S 2017-11-17T10:02:35.000+01:00 -18.81884 -18.81872 -18.80872 -18.79681 -18.78197 -14.22901 -14.04234 -14.00436 -10.03512 -10.01791 -10.00292 -9.98120 -9.97267 -9.96376 -9.96170 -9.96166 -9.95869 -9.95724 -9.95403 -9.94334 -9.93635 -9.93163 -9.92472 -9.92296 -9.91785 -1.12838 -1.00871 -0.98476 -0.97361 -0.95659 -0.87251 -0.86606 -0.84323 -0.78089 -0.77186 -0.74070 -0.73284 -0.70471 -0.68859 -0.67761 -0.64961 -0.60320 -0.59323 -0.58870 -0.58067 -0.55739 -0.54830 -0.52534 -0.51337 -0.50375 -0.49189 -0.48681 -0.48560 -0.47304 -0.46770 -0.45125 -0.44622 -0.44398 -0.43813 -0.42990 -0.42657 -0.41367 -0.40311 -0.39698 -0.39235 -0.38712 -0.38430 -0.36668 -0.36388 -0.35755 -0.35329 -0.34001 -0.33861 -0.31710 -0.30807 -0.30612 -0.28959 -0.28740 -0.27902 -0.27769 -0.27371 -0.26685 -0.25766 -0.25596 -0.24374 -0.23286 -0.20574 -0.19909 -0.16674 -0.12590 -0.09057 -0.08912 -0.06270 -0.04325 -0.02280 0.02186 0.03182 0.03687 0.04702 0.06435 0.06874 0.07637 0.08750 0.09578 0.10232 0.11266 0.11518 0.11920 0.12242 0.12768 0.13008 0.13126 0.13409 0.14925 0.15249 0.15768 0.16450 0.16934 0.17715 0.18287 0.18772 0.20119 0.20876 0.21427 0.22185 0.22661 0.23529 0.24050 0.24918 0.25160 0.25289 0.25955 0.27019 0.27318 0.28353 0.28981 0.29264 0.29944 0.30604 0.30853 0.31226 0.31832 0.32102 0.32608 0.32665 0.33150 0.33757 0.34441 0.35055 0.35311 0.35604 0.36093 0.36469 0.37187 0.37686 0.37916 0.38187 0.38591 0.38896 0.39811 0.41093 0.41356 0.41940 0.42602 0.43083 0.43537 0.44126 0.44425 0.46323 0.46900 0.47016 0.47591 0.48627 0.51337 0.52181 0.52509 0.53505 0.53863 0.54492 0.55549 0.56861 0.57569 0.58237 0.58758 0.59675 0.60504 0.61144 0.62082 0.62240 0.64146 0.65866 0.66213 0.66795 0.67771 0.68306 0.69610 0.71155 0.71366 0.72714 0.72934 0.75054 0.77435 0.77653 0.78019 0.78294 0.80144 0.80635 0.81837 0.83360 0.84383 0.86612 0.87718 0.89130 0.90592 0.91264 0.92125 0.93049 0.93973 0.94596 0.95604 0.96747 0.98497 1.00818 1.01123 1.02383 1.04211 1.06278 1.06884 1.09083 1.11351 1.12081 1.14149 1.15847 1.16532 1.19238 1.21700 1.23419 1.23850 1.30775 1.35272 1.35449 1.38694 1.42443 1.45270 1.48284 1.52482 1.52953 1.64092 1.71264 1.73264 1.75253 22.23704 22.28785 22.45200 22.46468 22.52479 22.53010 22.54026 22.55674 22.56807 22.60644 22.62848 22.64621 22.67992 22.71173 22.71913 22.73323 22.76946 31.32236 31.50672 31.54042 41.43052 41.49324 41.51098 41.53361 41.53709 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 O O O O O N N N 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 -0.432726 -0.372014 -0.215533 -0.190631 -0.194174 -0.467635 0.025198 0.030171 0.163668 -0.200522 0.063168 -0.157775 0.490257 -0.308154 0.056274 -0.453211 0.336536 -0.324396 -0.337704 -0.320115 -0.178125 0.384255 -0.368863 -0.363035 -0.370758 0.256611 0.302175 0.281013 0.237520 0.249588 0.271564 0.289070 0.231173 0.299902 0.295134 0.245397 0.370370 0.376325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O N N N C C C C C C C C C C C C C C C C C -0.062356 0.004311 -0.215533 -0.190631 -0.194174 -0.165461 0.025198 0.030171 0.163668 0.056089 0.063168 -0.157775 0.490257 -0.027140 0.056274 -0.215691 0.336536 -0.074808 -0.066140 -0.031045 0.053048 0.384255 -0.068961 -0.067901 -0.125360 0.00000 1.24998692e+00 1.42888961e+00 -2.95533497e-01 3.37761157e+02 -1.26764768e+01 2.82678356e+02 -3.55229847e+01 2.69079331e+00 1.14897353e+02 -5.0624 -0.0004 0.0004 0.0005 3.4709 5.6260 17.7042 21.2459 29.7418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6765 21.0181 29.7302 44.9824 57.0817 75.3612 81.3041 112.2594 132.2222 143.3975 165.3780 212.6927 235.2971 251.7836 255.8099 266.5541 269.9570 324.6358 340.9522 403.1529 405.0392 426.3740 434.7628 457.5286 462.4566 476.7406 491.7616 514.6141 521.0972 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