Gaussian 09 GINC-KIMIK2027 CBGUSER 000003368 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.10846419999984 0 1 AuxInfo=1/0/N:19,21,18,22,16,15,23,20,17,24,2,14,11,13,12,10,5,4,7,8,9,6,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2,21.1,24.4/rA:37P4FOOOOOOO1NN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;;;;;;s4;s5s15;s3s10s15;s3s16;s6s18;s10s12;s10s11;s11s20;s13s14s22;s2s12s13;s15;s16;s17;s18;s19;s19;s4;s5;s21;s14;s14;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10973.inp" -scrdir="/scratch/" chk=000003368.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000003368 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 31 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 0 0 0 0 0 0 0 2 2 2 2 2 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 (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 1 1 1 1 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 6 7 8 9 24 17 18 15 31 16 32 19 36 37 17 20 21 21 22 20 24 23 24 23 34 35 16 17 25 18 26 27 19 28 29 30 22 33 23 1.6184 1.6172 1.617 1.5008 1.3451 1.4409 1.438 1.4169 0.9723 1.415 0.9722 1.4183 0.9809 0.9808 1.4616 1.3664 1.3704 1.3167 1.3723 1.3417 1.3508 1.3548 1.355 1.4056 1.011 1.0109 1.5139 1.5246 1.097 1.5204 1.096 1.0966 1.5183 1.0975 1.095 1.0943 1.3857 1.0816 1.3913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 17 15 16 1 1 1 17 17 20 21 20 23 23 23 34 4 4 4 16 16 17 5 5 5 15 15 18 3 3 3 10 10 15 3 3 3 16 16 19 6 6 6 18 18 29 10 10 12 10 10 11 11 11 20 13 13 14 2 2 12 1 1 1 1 1 1 3 4 5 6 7 8 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 18 31 32 19 36 37 20 21 21 22 24 24 34 35 35 16 17 25 17 25 25 15 18 26 18 26 26 10 15 27 15 27 27 16 19 28 19 28 28 18 29 30 29 30 30 12 22 22 11 33 33 20 23 23 14 22 22 12 13 13 103.7401 102.8739 115.0024 103.2943 115.3097 114.9821 108.3678 107.4814 108.4144 118.4482 118.9275 118.9381 126.8884 126.0927 107.0189 104.8438 110.4565 117.5042 120.3421 119.2284 120.4294 111.8783 111.8111 107.8417 101.7785 111.0511 112.487 111.0247 111.9737 108.5679 101.5504 111.0237 112.6134 109.2633 107.1471 107.5076 113.6802 107.0144 112.0531 106.0793 109.4736 106.9204 113.3775 111.5461 109.1921 108.8506 108.5098 109.757 110.1453 110.3343 109.2161 127.5504 105.2208 127.2288 112.1875 122.661 125.1504 110.729 132.3906 116.8804 120.1823 119.0939 120.7237 115.6197 115.5442 128.8362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 7 8 9 6 8 9 6 7 9 18 18 18 17 17 17 31 31 31 32 32 32 1 1 1 20 20 20 21 21 21 17 17 21 21 17 17 20 20 22 22 21 21 24 24 20 20 24 24 23 23 34 34 35 35 4 4 4 17 17 17 25 25 25 4 4 4 16 16 16 25 25 25 5 5 5 15 15 15 26 26 26 3 3 3 16 16 16 28 28 28 10 10 12 12 11 11 20 20 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 6 6 6 7 7 7 8 8 8 17 17 17 18 18 18 15 15 15 16 16 16 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 20 20 24 24 23 23 24 24 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 36 36 36 37 37 37 10 15 27 16 19 28 16 17 25 15 18 26 18 29 30 3 15 27 3 15 27 12 22 12 22 11 33 11 33 10 33 20 23 10 22 2 13 14 22 2 12 13 22 13 22 5 18 26 5 18 26 5 18 26 3 10 27 3 10 27 3 10 27 3 19 28 3 19 28 3 19 28 6 29 30 6 29 30 6 29 30 11 23 11 23 13 14 13 14 53.1506 -54.2299 179.9949 175.4662 -77.4685 48.8152 -173.8448 78.4359 -48.0564 129.9496 6.3717 -114.2485 18.1543 140.8326 -101.0014 -174.3245 -60.8941 63.2717 -58.3379 54.3928 179.3482 179.9946 -60.1327 59.1451 146.5696 -93.8074 30.4528 -33.3937 86.2292 -149.5105 0.082 -179.9217 -179.949 0.0473 179.9204 -0.4332 -0.0489 179.5975 0.0277 -179.6082 0.0037 179.978 179.9926 -0.003 179.985 0.0111 -179.8887 -0.0196 -179.9738 0.0001 179.8829 0.016 -0.0193 -179.8862 -83.8684 156.9417 37.0082 156.6115 37.4216 -82.5119 36.6844 -82.5054 157.561 -147.611 91.5712 -29.9221 -28.0434 -148.8612 89.6455 90.8667 -29.9511 -151.4444 -153.7021 86.1275 -37.6328 -35.1908 -155.3612 80.8785 83.6116 -36.5587 -160.3191 61.3069 -57.5462 -178.1986 179.5295 60.6763 -59.9761 -55.4335 -174.2867 65.0609 -0.0326 179.9887 179.9638 -0.015 -179.947 -0.0787 0.0261 179.8944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 222 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 12068 LenP2D= 37708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.25D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00165 0.00278 0.00294 0.00414 0.00546 0.00832 0.01056 0.01395 0.01614 0.01633 0.01883 0.02152 0.02254 0.02274 0.02292 0.02546 0.03019 0.03256 0.03320 0.03965 0.04424 0.04458 0.04930 0.05238 0.05447 0.05502 0.05657 0.05784 0.06011 0.06200 0.06389 0.06672 0.07243 0.08025 0.09056 0.10436 0.11143 0.11253 0.12414 0.13202 0.13493 0.14148 0.14359 0.15292 0.15747 0.15863 0.15999 0.16019 0.16128 0.16419 0.17309 0.19305 0.20009 0.20696 0.21924 0.22304 0.22796 0.24031 0.24581 0.24938 0.25010 0.25208 0.25392 0.25717 0.27700 0.29527 0.30191 0.30847 0.31847 0.33890 0.33972 0.34051 0.34251 0.34288 0.34385 0.35213 0.35810 0.37322 0.38739 0.40624 0.41934 0.42396 0.42798 0.43911 0.44839 0.45716 0.45795 0.45828 0.45837 0.48077 0.49247 0.50008 0.50629 0.51278 0.51836 0.52253 0.52929 0.53434 0.54294 0.55248 0.56406 0.60057 0.63026 0.70784 RFO step: Lambda=-3.61900782D-08. 1 2 0.00110609 0.00000091 0.00000038 0.00000021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.22178 3.28116 3.23898 2.98390 2.63084 2.76294 2.83373 2.71228 1.91467 2.74228 1.87343 2.81684 1.87343 1.86979 2.80042 2.63044 2.66303 2.54485 2.65780 2.59589 2.55415 2.60368 2.53761 2.57368 1.92480 1.92463 2.91547 2.95127 2.11130 2.94008 2.08635 2.09300 2.86062 2.09571 2.08885 2.08749 2.68259 2.05252 2.69756 1.86427 1.73549 1.99108 1.71751 2.01212 2.10233 1.88498 1.85461 1.92151 2.09919 1.99098 2.02755 2.17790 2.24235 1.85910 1.81887 1.93102 2.05550 2.08938 2.08348 2.11032 1.96214 1.98029 1.95577 1.77466 1.89633 1.88425 2.03469 1.97271 1.83041 1.78296 1.90521 1.93981 1.90470 1.88547 1.90594 1.95650 1.89825 1.91247 1.82630 1.91475 1.90262 1.97670 1.92903 1.91180 1.85353 1.91958 1.90171 1.93733 1.92146 1.92855 2.24169 1.84195 2.19952 1.96836 2.11411 2.20054 1.93642 2.31378 2.03297 2.07267 2.06987 2.14064 1.99646 2.00924 2.27748 0.95337 -0.82393 -3.08541 1.70527 -2.78756 -0.52686 2.96086 1.06328 -1.13582 2.18258 0.05120 -2.02766 0.37083 2.49675 -1.69301 3.10276 -1.17857 0.96095 -0.70757 1.35081 -2.81659 -2.99698 -0.89940 1.21697 -2.93552 -0.84755 1.26993 0.31297 2.40095 -1.76476 0.08642 -3.06100 3.14078 -0.00664 3.06091 -0.09941 0.01085 3.13372 -0.00995 -3.13171 0.00545 -3.13987 3.13802 0.00336 -3.14144 -0.00235 -3.13982 0.00242 3.13862 -0.00045 -3.14157 -0.00065 -0.00057 3.14035 -1.34606 2.77772 0.72279 2.81348 0.65408 -1.40086 0.82887 -1.33053 2.89772 -2.56244 1.62155 -0.48773 -0.45142 -2.55061 1.62329 1.54217 -0.55702 -2.66630 -2.84605 1.35240 -0.80027 -0.64558 -2.73032 1.40020 1.38447 -0.70028 -2.85294 1.33662 -0.74940 -2.89040 -2.91331 1.28385 -0.85715 -0.75119 -2.83721 1.30497 0.00089 -3.13764 3.13684 -0.00169 -3.13915 0.00312 -0.00144 3.14083 -0.00004 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00003 -0.00007 -0.00011 0.00004 -0.00011 -0.00001 0.00001 0.00012 0.00008 0.00016 0.00020 0.00001 0.00009 0.00013 0.00008 0.00016 0.00020 0.00014 0.00004 0.00004 0.00031 0.00021 0.00020 0.00020 0.00010 0.00009 -0.00039 -0.00030 -0.00036 -0.00045 -0.00036 -0.00043 -0.00037 -0.00028 -0.00035 0.00019 0.00021 0.00029 0.00005 0.00007 0.00015 0.00008 0.00011 0.00018 -0.00011 -0.00003 -0.00009 0.00000 0.00016 0.00006 0.00006 -0.00005 3.22153 3.28099 3.23905 2.98398 2.63086 2.76287 2.83369 2.71223 1.91469 2.74230 1.87342 2.81673 1.87343 1.86978 2.80050 2.63045 2.66297 2.54488 2.65779 2.59589 2.55414 2.60368 2.53759 2.57369 1.92480 1.92463 2.91543 2.95132 2.11131 2.94013 2.08634 2.09299 2.86059 2.09570 2.08885 2.08749 2.68259 2.05252 2.69756 1.86443 1.73550 1.99072 1.71742 2.01211 2.10267 1.88496 1.85450 1.92146 2.09967 1.99110 2.02761 2.17797 2.24232 1.85910 1.81887 1.93104 2.05549 2.08938 2.08348 2.11032 1.96228 1.98029 1.95575 1.77466 1.89624 1.88422 2.03469 1.97270 1.83043 1.78288 1.90533 1.93976 1.90479 1.88548 1.90584 1.95648 1.89826 1.91248 1.82619 1.91471 1.90271 1.97675 1.92901 1.91183 1.85356 1.91958 1.90175 1.93726 1.92153 1.92848 2.24171 1.84196 2.19950 1.96837 2.11415 2.20049 1.93642 2.31378 2.03298 2.07267 2.06988 2.14064 1.99646 2.00925 2.27748 0.95453 -0.82271 -3.08441 1.70498 -2.78784 -0.52678 2.96118 1.06346 -1.13576 2.18198 0.05058 -2.02825 0.37149 2.49739 -1.69230 3.10218 -1.17905 0.96040 -0.70658 1.35169 -2.81576 -2.99747 -0.89996 1.21636 -2.93493 -0.84690 1.27058 0.31307 2.40110 -1.76461 0.08611 -3.06129 3.14087 -0.00653 3.06125 -0.09901 0.01077 3.13369 -0.00994 -3.13176 0.00551 -3.13991 3.13802 0.00333 -3.14128 -0.00234 -3.13979 0.00235 3.13851 -0.00041 3.14150 -0.00066 -0.00056 3.14047 -1.34598 2.77788 0.72299 2.81349 0.65416 -1.40073 0.82895 -1.33037 2.89791 -2.56230 1.62159 -0.48769 -0.45111 -2.55041 1.62350 1.54237 -0.55692 -2.66621 -2.84643 1.35210 -0.80063 -0.64603 -2.73068 1.39978 1.38409 -0.70055 -2.85329 1.33681 -0.74919 -2.89011 -2.91326 1.28393 -0.85700 -0.75111 -2.83711 1.30515 0.00078 -3.13767 3.13675 -0.00169 -3.13898 0.00318 -0.00138 3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.005596 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.849982e-08 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 1 1 1 1 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 21 22 6 7 8 9 24 17 18 15 31 16 32 19 36 37 17 20 21 21 22 20 24 23 24 23 34 35 16 17 25 18 26 27 19 28 29 30 22 33 23 1.7049 1.7363 1.714 1.579 1.3922 1.4621 1.4995 1.4353 1.0132 1.4512 0.9914 1.4906 0.9914 0.9894 1.4819 1.392 1.4092 1.3467 1.4064 1.3737 1.3516 1.3778 1.3428 1.3619 1.0186 1.0185 1.5428 1.5617 1.1172 1.5558 1.104 1.1076 1.5138 1.109 1.1054 1.1047 1.4196 1.0861 1.4275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 17 15 16 1 1 1 17 17 20 21 20 23 23 23 34 4 4 4 16 16 17 5 5 5 15 15 18 3 3 3 10 10 15 3 3 3 16 16 19 6 6 6 18 18 29 10 10 12 10 10 11 11 11 20 13 13 14 2 2 12 1 1 1 1 1 1 3 4 5 6 7 8 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 18 31 32 19 36 37 20 21 21 22 24 24 34 35 35 16 17 25 17 25 25 15 18 26 18 26 26 10 15 27 15 27 27 16 19 28 19 28 28 18 29 30 29 30 30 12 22 22 11 33 33 20 23 23 14 22 22 12 13 13 106.8149 99.4363 114.0806 98.4062 115.286 120.4548 108.0014 106.2611 110.0941 120.2747 114.0746 116.1698 124.7845 128.4773 106.5188 104.2137 110.6392 117.7714 119.7125 119.3749 120.9126 112.4224 113.4621 112.0576 101.6803 108.6517 107.9597 116.5791 113.0278 104.8748 102.156 109.1602 111.1429 109.131 108.0296 109.2022 112.0994 108.7618 109.5765 104.6395 109.7072 109.0124 113.2567 110.5254 109.5379 106.1997 109.9837 108.96 111.0008 110.0917 110.4975 128.4394 105.5362 126.0235 112.7789 121.1296 126.0816 110.9489 132.57 116.4808 118.7554 118.5949 122.6496 114.3888 115.1212 130.4899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 7 8 9 6 8 9 6 7 9 18 18 18 17 17 17 31 31 31 32 32 32 1 1 1 20 20 20 21 21 21 17 17 21 21 17 17 20 20 22 22 21 21 24 24 20 20 24 24 23 23 34 34 35 35 4 4 4 17 17 17 25 25 25 4 4 4 16 16 16 25 25 25 5 5 5 15 15 15 26 26 26 3 3 3 16 16 16 28 28 28 10 10 12 12 11 11 20 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 6 6 6 7 7 7 8 8 8 17 17 17 18 18 18 15 15 15 16 16 16 19 19 19 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 22 22 20 20 24 24 23 23 24 24 23 23 23 23 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 19 19 19 36 36 36 37 37 37 10 15 27 16 19 28 16 17 25 15 18 26 18 29 30 3 15 27 3 15 27 12 22 12 22 11 33 11 33 10 33 20 23 10 22 2 13 14 22 2 12 13 22 13 22 5 18 26 5 18 26 5 18 26 3 10 27 3 10 27 3 10 27 3 19 28 3 19 28 3 19 28 6 29 30 6 29 30 6 29 30 11 23 11 23 13 14 13 54.6243 -47.2075 -176.7809 97.7049 -159.7157 -30.1869 169.6447 60.9217 -65.0775 125.0526 2.9336 -116.1766 21.2468 143.0535 -97.0023 177.775 -67.5269 55.0581 -40.541 77.3958 -161.3785 -171.7143 -51.5317 69.7272 -168.1931 -48.5609 72.7617 17.9321 137.5643 -101.1131 4.9517 -175.3822 179.9533 -0.3806 175.3771 -5.6958 0.6217 179.5488 -0.5702 -179.4339 0.3123 -179.9011 179.795 0.1928 -179.9914 -0.1349 -179.8983 0.1389 179.8299 -0.0257 180.0014 -0.0374 -0.0326 179.9286 -77.1235 159.1518 41.4125 161.2006 37.4759 -80.2634 47.4909 -76.2338 166.0269 -146.8172 92.9081 -27.9448 -25.8647 -146.1394 93.0078 88.3599 -31.9148 -152.7677 -163.0664 77.4867 -45.8519 -36.9888 -156.4357 80.2257 79.3241 -40.1228 -163.4614 76.5829 -42.9373 -165.6076 -166.9205 73.5593 -49.111 -43.0402 -162.5604 74.7693 0.051 -179.7734 179.7276 -0.0967 -179.8598 0.1789 -0.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.10846419999984 AuxInfo=1/0/N:19,21,18,22,16,15,23,20,17,24,2,14,11,13,12,10,5,4,7,8,9,6,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2,21.1,24.4/rA:37P4FOOOOOOO1NN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;;;;;;s4;s5s15;s3s10s15;s3s16;s6s18;s10s12;s10s11;s11s20;s13s14s22;s2s12s13;s15;s16;s17;s18;s19;s19;s4;s5;s21;s14;s14;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.605733 0.000000 4.330595 6.549329 0.000000 7.330395 5.285143 3.579799 0.000000 5.720767 8.220575 3.588230 3.098769 0.000000 1.618390 9.276720 2.814886 5.902940 4.438432 0.000000 1.617248 10.304309 4.589069 7.282172 6.089732 2.545192 0.000000 1.617038 11.578282 5.186831 7.682257 5.514254 2.529854 2.536340 0.000000 1.500763 11.345257 5.197852 8.494292 6.975230 2.631460 2.634959 2.630008 0.000000 6.620468 4.689388 2.366877 3.252384 4.698675 5.095314 6.862487 7.515949 7.297124 0.000000 7.851015 5.350082 4.105677 5.206783 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2.019208 3.931955 2.845508 3.779978 5.310094 5.730850 6.427484 7.369326 6.326853 2.400103 2.862629 4.681079 2.661098 4.524081 3.517328 4.055145 0.000000 5.861754 6.786636 2.612299 5.286085 5.952561 4.576346 6.084475 7.142171 6.248576 2.179033 2.171662 4.579093 5.601597 5.286142 4.188882 4.786590 2.903777 3.837491 4.746017 3.275230 1.086147 3.234129 4.625411 5.484502 4.166934 5.357466 3.481148 3.825420 4.926623 5.748562 5.217351 5.897900 0.000000 10.752654 5.579767 6.972965 7.409623 9.227227 9.347007 11.023193 11.944958 11.012051 4.790317 2.828910 4.842167 3.282935 1.018562 6.994816 8.313494 6.266261 8.026526 9.316643 4.051605 4.168041 2.655930 2.065786 4.390570 6.551649 8.970514 6.641589 7.818250 9.555935 10.165855 6.659859 8.825409 4.949888 0.000000 12.021161 4.739330 7.942174 7.556542 9.706175 10.519407 12.277462 13.076112 12.417443 5.586354 4.130842 4.785244 2.544591 1.018469 7.443382 8.896995 6.978952 8.901108 10.291014 4.483007 5.360494 3.360258 2.062265 3.878399 6.977673 9.516598 7.271642 8.733360 10.523345 11.056417 6.664671 9.263192 6.299398 1.772176 0.000000 2.324214 11.545445 4.910755 8.147757 7.143940 3.288817 0.991375 3.505947 2.923833 7.034728 8.072666 9.283749 11.087845 11.160021 7.118355 6.277511 6.237345 5.064349 3.948022 8.412628 6.841376 8.947689 10.367378 10.539378 7.674233 6.127932 6.284768 5.553492 3.472408 4.587260 8.760570 7.707835 5.929289 10.827956 12.162380 0.000000 2.326520 12.596164 6.201945 8.631137 6.375350 3.529850 2.834876 0.989449 3.213924 8.582229 10.054356 10.483536 12.578045 13.040139 7.635155 6.261186 7.489761 5.382431 3.912528 9.891008 8.750491 10.694607 12.081499 11.807234 8.060361 6.135284 7.772420 5.643086 3.973551 3.571835 9.484903 6.963993 8.000334 12.852907 14.005323 3.683049 0.000000 0.4646994 0.0875627 0.0766069 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= 256 256 256 256 256 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 78357 LenC2= 11996 LenP2D= 37394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1628.00214764767 -1627.86513825224 0.137009395427 -1628.41250933278 -0.547371080535 -1628.47881664045 -0.066307307671 -1628.61911848072 -0.140301840268 -1628.62347798833 -0.004359507614 -1628.62498340823 -0.001505419900 -1628.62512352536 -0.000140117133 -1628.62514612537 -0.000022600005 -1628.62532775624 -0.000181630873 -1628.62532679975 0.000000956496 -1628.62532837056 -0.000001570816 -1628.62532844018 -0.000000069621 -1628.62532847678 -0.000000036597 -1628.62532847782 -0.000000001035 -1628.62532847794 -0.000000000123 -1628.62532847797 -0.000000000032 -1628.62532848 17 1.624362425308e+03 -8.464337404952e+03 2.895007197445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42996111e+00 2.47419873e-01 -8.72945189e-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 15 9 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007305532 -0.010971106 -0.005099185 -0.015492380 0.016858538 0.022897030 -0.005751544 -0.022459455 0.011471851 0.005268099 0.020956414 0.009480274 0.022198741 0.027523202 -0.000244644 -0.022751084 -0.011506988 -0.017674717 -0.007112175 0.022485006 0.055260908 0.035965452 0.041868015 -0.027691715 0.017426962 -0.081008922 -0.009833559 0.026552063 0.015786484 0.008757980 -0.010997987 -0.027679756 -0.026037866 -0.010634782 0.014936785 0.015701392 -0.009097594 0.007392620 0.010992038 0.013390621 0.024497792 0.020759046 -0.006333384 -0.000449077 0.010379166 -0.004469285 0.000347986 -0.006833186 -0.012847404 -0.011708263 0.008930121 0.024240824 -0.008551403 0.000812237 -0.016421981 0.028178018 0.001798816 0.004681618 0.010839390 0.013163490 0.022147979 -0.006622102 -0.019376718 -0.004519523 -0.008141452 -0.006387933 -0.036035871 -0.033230178 -0.022725590 0.013163671 -0.018206903 -0.022934878 0.002433625 -0.009651212 -0.011179294 0.000746267 0.003798992 0.001759915 -0.006053547 0.007568130 0.004272279 0.003919138 0.001165557 -0.011354191 -0.002768050 0.004825096 0.007259345 0.003447735 0.007657845 -0.004555541 -0.019570616 0.001848420 0.004692574 -0.002565452 -0.004127902 -0.016720045 0.003661468 -0.001935539 0.000518990 0.005459346 -0.002009040 -0.003605710 -0.006010642 0.000009596 0.002299195 -0.001493800 -0.001428862 0.005482132 0.003529025 0.001144273 -0.004434007 0.081008922 0.017217590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1628.68945585721 -1628.68947025927 -0.000014402057 -1628.68946972417 0.000000535104 -1628.68947046736 -0.000000743188 -1628.68947047449 -0.000000007137 -1628.68947049212 -0.000000017631 -1628.68947049344 -0.000000001319 -1628.68947049348 -0.000000000036 -1628.68947049351 -0.000000000030 -1628.68947049 9 1.622206862552e+03 -8.384774726595e+03 2.856871311594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.545193 -24.292234 -18.817785 -18.817717 -18.816359 -18.806007 -18.788054 -18.769912 -18.760536 -14.093443 -14.053497 -14.045735 -14.031456 -14.028018 -10.066000 -10.030312 -10.024739 -10.009603 -9.991297 -9.985255 -9.984479 -9.984394 -9.978606 -9.963885 -6.513674 -4.730150 -4.730002 -4.729386 -1.131074 -1.012605 -1.000969 -0.977056 -0.959352 -0.957631 -0.956209 -0.939419 -0.937798 -0.904125 -0.896761 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74226 1.22732 0.95377 1.02794 1.04921 0.20206 1.82913 1.83077 1.82863 0.16578 0.16465 0.16588 0.54506 0.57455 0.54164 0.32189 0.19011 0.25223 1.13101 0.86129 1.03127 0.90466 1.35952 1.17010 1.38435 0.44933 0.36183 0.49533 1.13242 0.85928 0.94693 0.93458 0.99074 1.15743 1.25330 0.22915 0.38832 0.38530 1.13231 0.85946 0.94295 0.91603 1.04293 1.14991 1.25765 0.24236 0.40953 0.46596 1.13235 0.85944 0.94871 0.91128 1.24780 1.18352 1.00727 0.46439 0.42734 0.22366 1.13244 0.85934 0.93932 0.96450 1.06039 1.10496 1.23467 0.38215 0.36327 0.48215 1.13239 0.85948 0.93960 0.95129 1.29729 1.10445 1.02826 0.57614 0.38750 0.39752 1.13235 0.85953 0.93632 0.95254 1.06045 1.10035 1.28264 0.33585 0.46850 0.55403 1.13277 0.85898 0.97364 0.99673 1.16257 1.00670 1.13424 0.47885 0.38116 0.45428 1.15923 0.83091 0.83268 0.70769 0.98158 0.99387 1.10915 0.09270 0.10116 0.38444 1.15984 0.83024 0.88880 0.78253 0.90378 1.09657 0.89795 -0.04403 0.27218 0.28946 1.15960 0.83048 0.86884 0.75311 0.95958 1.04493 0.96768 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0.27599 0.51200 0.21871 0.51102 0.21406 0.51113 0.25044 0.50820 0.25129 0.50689 0.22426 0.45419 0.14907 0.48641 0.17182 0.50623 0.19425 0.48439 0.16074 0.48451 0.16976 0.46785 0.13442 0.46609 0.12751 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 P F O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H 1.387130 -0.148674 -0.277436 -0.419092 -0.405759 -0.523180 -0.673928 -0.682549 -0.579921 -0.193419 -0.077324 -0.165437 -0.061436 -0.602494 -0.160082 -0.192072 -0.077201 -0.038186 -0.276376 0.220800 -0.193336 -0.112414 0.188668 0.016766 0.212189 0.269293 0.274920 0.238426 0.240513 0.268844 0.396731 0.341776 0.299521 0.354875 0.345731 0.397734 0.406400 0.00000 -1.20546018e-01 -1.24678540e+00 3.56131871e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3064 -3.1690 0.9052 3.3100 -136.6248 -163.3524 -141.1065 27.9232 22.1710 -9.7863 10.4031 -16.3245 5.9214 27.9232 22.1710 -9.7863 -105.0109 -77.4840 62.4196 -114.9495 -71.1336 92.6192 -73.3653 7.0799 31.7041 -61.5180 -11495.7002 -2649.7978 -448.6154 1514.9397 702.2591 405.8992 -106.4153 -143.2458 -104.0952 -2682.1832 -2346.4459 -425.1004 -125.3926 184.2358 97.6128 0 -1628.6894705 6.92E-9 1.187E-5 7.7344724,-12.1368762,4.4024038,20.7602112,16.4836111,-7.2759039 C01 [X(C10H13F1N5O7P1)] -0.120546 -1.2467854 0.3561319 @ -0.000014252 0.000032391 0.000018923 -0.000006654 0.000009423 -0.000003615 -0.000003022 0.000015810 0.000005891 0.000006227 -0.000009544 0.000002732 0.000001503 0.000005417 0.000003557 0.000034221 -0.000024451 0.000043508 -0.000004848 0.000001301 -0.000020209 0.000004438 0.000029052 0.000016315 -0.000016034 -0.000031658 -0.000033698 -0.000010585 -0.000011639 0.000007747 -0.000010211 0.000000013 -0.000010591 -0.000010666 -0.000005343 -0.000007464 -0.000002350 -0.000001024 -0.000007435 0.000000096 -0.000004224 -0.000002934 0.000000053 0.000021213 0.000009180 -0.000019071 0.000004965 -0.000001174 0.000011327 -0.000015798 -0.000009933 0.000003954 -0.000011986 0.000001248 -0.000005220 0.000007573 -0.000037139 0.000003843 -0.000007086 -0.000004652 0.000018185 0.000021834 0.000002499 -0.000000857 -0.000003893 0.000002597 -0.000000936 0.000002962 0.000009359 0.000009865 -0.000015567 0.000015723 -0.000001647 -0.000001519 0.000002481 0.000003584 -0.000000582 -0.000001030 0.000005369 -0.000001441 0.000000101 -0.000000943 0.000002625 0.000002598 -0.000003346 -0.000002701 -0.000001170 0.000004679 0.000002758 0.000006193 0.000000272 -0.000006571 -0.000001696 -0.000001027 -0.000000181 0.000007001 -0.000001736 -0.000003010 -0.000001228 0.000000958 -0.000000732 -0.000004128 0.000000938 -0.000002550 -0.000003128 0.000003340 0.000000202 -0.000002817 0.000000555 0.000003960 -0.000003610 352.10846419999984 AuxInfo=1/0/N:19,21,18,22,16,15,23,20,17,24,2,14,11,13,12,10,5,4,7,8,9,6,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2,21.1,24.4/rA:37P4FOOOOOOO1NN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;;;;;;s4;s5s15;s3s10s15;s3s16;s6s18;s10s12;s10s11;s11s20;s13s14s22;s2s12s13;s15;s16;s17;s18;s19;s19;s4;s5;s21;s14;s14;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000003368 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C10H13FN5O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.10846419999984 0 1 AuxInfo=1/0/N:19,21,18,22,16,15,23,20,17,24,2,14,11,13,12,10,5,4,7,8,9,6,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2,21.1,24.4/rA:37P4FOOOOOOO1NN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;;;;;;s4;s5s15;s3s10s15;s3s16;s6s18;s10s12;s10s11;s11s20;s13s14s22;s2s12s13;s15;s16;s17;s18;s19;s19;s4;s5;s21;s14;s14;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12664.inp" -scrdir="/scratch/" chk=000003368-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 000003368 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 31 19 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 0 0 0 0 0 0 0 2 2 2 2 2 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 (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| 0.000176 0.000046 0.069540 0.016652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.027658e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2277.0070399581 274 640 274 94 94 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 37 37 37 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 0 352.10846419999984 AuxInfo=1/0/N:19,21,18,22,16,15,23,20,17,24,2,14,11,13,12,10,5,4,7,8,9,6,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2,21.1,24.4/rA:37P4FOOOOOOO1NN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;;;;;;s4;s5s15;s3s10s15;s3s16;s6s18;s10s12;s10s11;s11s20;s13s14s22;s2s12s13;s15;s16;s17;s18;s19;s19;s4;s5;s21;s14;s14;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.183304 0.000000 4.501804 6.751874 0.000000 7.595527 4.249144 3.662823 0.000000 5.802825 7.021420 3.722668 3.190970 0.000000 1.704895 9.559797 3.005796 6.070063 4.380563 0.000000 1.736315 11.330489 4.672975 7.708501 6.434078 2.762993 0.000000 1.713994 11.691332 5.317853 7.783518 5.514594 2.608185 2.612029 0.000000 1.579010 12.113441 5.483144 8.804381 7.013756 2.756222 2.801818 2.859124 0.000000 6.784341 4.778287 2.398738 3.322960 4.851255 5.248515 6.954014 7.676922 7.548877 0.000000 7.974208 5.462410 4.203679 5.478576 6.907329 6.573890 8.216819 9.159135 8.350388 2.295421 0.000000 8.949936 2.306285 4.485306 2.798066 5.433701 7.345489 9.098777 9.574425 9.850280 2.490397 3.651394 0.000000 10.834276 2.308399 6.445384 5.218353 7.675059 9.239871 11.038590 11.647637 11.513863 4.091612 3.778111 2.446840 0.000000 11.030165 4.665783 7.006780 6.931000 8.965373 9.549121 11.285481 12.117146 11.413857 4.685826 3.115676 4.229617 2.357685 0.000000 6.403928 4.982098 2.447491 1.435276 2.547458 4.799847 6.695496 6.731305 7.514039 2.525180 4.733526 3.054852 5.383023 6.688068 0.000000 5.319623 6.464240 2.418368 2.475783 1.451152 3.814428 5.691143 5.379775 6.567598 3.677757 5.845382 4.596021 6.913271 8.098529 1.542802 0.000000 5.930881 5.336164 1.462084 2.506785 3.751359 4.409879 6.006497 6.609925 6.942404 1.481917 3.727849 3.096191 5.214037 6.117060 1.561747 2.407256 0.000000 4.025361 7.283885 1.499546 3.700177 2.508541 2.402593 4.560298 4.441887 5.141883 3.478701 5.344425 5.160424 7.259192 8.004010 2.410751 1.555824 2.396131 0.000000 2.773262 8.697512 2.463957 4.882308 3.212147 1.490607 3.270468 3.008649 4.129782 4.789169 6.547311 6.573511 8.702128 9.365134 3.767864 2.563586 3.632165 1.513774 0.000000 8.148417 3.511623 3.727960 3.391084 5.513002 6.576228 8.326740 8.974569 8.906493 1.391968 2.328288 1.373687 2.720588 3.695529 3.067769 4.506954 2.547009 4.642009 6.035609 0.000000 6.712374 5.742511 2.877345 4.719942 5.860485 5.299443 6.927618 7.861276 7.207394 1.409215 1.346676 3.590984 4.518479 4.363816 3.787857 4.710745 2.603980 4.085023 5.228598 2.244757 0.000000 8.767025 4.079465 4.584450 4.805779 6.718149 7.252325 8.988014 9.776429 9.315271 2.238585 1.406448 2.489152 2.412210 2.447512 4.375753 5.732597 3.677267 5.609778 6.960721 1.419564 2.172958 0.000000 10.179397 3.575393 5.956182 5.578292 7.736614 8.641928 10.408384 11.154271 10.714852 3.571813 2.594642 2.868815 1.377811 1.361934 5.408340 6.862521 4.929218 6.907538 8.304763 2.420748 3.585975 1.427486 0.000000 10.225780 1.392179 5.769154 3.984279 6.625773 8.611141 10.395621 10.888350 11.056183 3.594493 4.071710 1.351596 1.342844 3.569770 4.356961 5.897641 4.414020 6.460198 7.896669 2.241140 4.419083 2.687508 2.329326 0.000000 6.738555 4.797084 2.922622 2.124304 2.729053 5.055539 7.265771 7.110440 7.690497 2.570521 4.461220 2.960412 5.025494 6.244401 1.117249 2.175087 2.182510 2.762311 4.240299 2.913248 3.684607 4.066861 5.019845 4.114588 0.000000 5.431526 6.815676 2.838109 2.605355 2.036499 4.140051 5.506744 5.353457 6.827968 4.231440 6.481275 5.033056 7.441708 8.729607 2.171926 1.104048 2.796704 2.208764 2.704791 5.050982 5.311266 6.340329 7.459541 6.350625 3.077270 0.000000 6.322599 5.386046 2.104669 2.581953 4.331333 4.964661 6.095309 6.968072 7.431106 2.116272 4.221286 3.288454 5.432325 6.448546 2.196570 2.928828 1.107570 3.112409 4.069086 2.936828 3.183386 4.084236 5.246970 4.571871 3.062226 2.903693 0.000000 4.190032 7.429529 2.135894 4.213566 2.691065 2.499367 5.078613 4.658482 5.048729 3.664256 5.233915 5.348705 7.246636 7.840581 2.823532 2.204634 2.955810 1.109002 2.155056 4.751063 4.083063 5.563137 6.825696 6.556550 2.722389 3.111047 3.884163 0.000000 2.964022 8.836631 2.599968 4.965670 3.816709 2.137743 2.821658 3.234220 4.436720 4.944943 6.760964 6.714064 8.894107 9.595837 4.040869 2.940224 3.685027 2.170874 1.105369 6.203369 5.417040 7.164008 8.516150 8.057835 4.737604 2.689120 3.817915 3.068748 0.000000 3.087433 9.155743 3.414845 5.171382 2.876040 2.124183 3.756789 2.693708 4.470529 5.613329 7.452420 7.156006 9.355964 10.161355 4.175381 2.732386 4.400349 2.158852 1.104652 6.766152 6.163610 7.767623 9.060392 8.471883 4.595140 2.811020 4.842256 2.593298 1.815830 0.000000 8.293978 3.258877 4.081213 1.013201 4.050172 6.725663 8.403751 8.615993 9.416910 3.083518 5.011414 1.886563 4.262794 6.101018 1.975096 3.328163 2.722585 4.362411 5.653789 2.753586 4.476224 4.137620 4.739723 2.996103 2.331956 3.561793 2.784238 4.763050 5.745254 6.036942 0.000000 6.243633 6.734747 3.993056 3.368026 0.991377 4.728436 7.043856 6.061410 7.300856 4.775565 6.658490 5.232856 7.306211 8.553604 2.641722 2.019208 3.931955 2.845508 3.779979 5.310094 5.730849 6.427483 7.369326 6.326853 2.400103 2.862629 4.681079 2.661097 4.524081 3.517328 4.055146 0.000000 5.861754 6.786636 2.612299 5.286086 5.952561 4.576345 6.084475 7.142170 6.248575 2.179034 2.171662 4.579094 5.601597 5.286142 4.188883 4.786590 2.903777 3.837491 4.746017 3.275231 1.086147 3.234129 4.625411 5.484502 4.166934 5.357466 3.481148 3.825420 4.926622 5.748562 5.217351 5.897900 0.000000 10.752654 5.579766 6.972966 7.409623 9.227227 9.347007 11.023193 11.944957 11.012051 4.790317 2.828910 4.842167 3.282935 1.018562 6.994816 8.313494 6.266261 8.026526 9.316643 4.051605 4.168041 2.655930 2.065786 4.390570 6.551649 8.970514 6.641589 7.818251 9.555935 10.165855 6.659859 8.825409 4.949888 0.000000 12.021161 4.739329 7.942175 7.556543 9.706176 10.519408 12.277462 13.076112 12.417443 5.586355 4.130843 4.785245 2.544591 1.018469 7.443383 8.896995 6.978953 8.901108 10.291015 4.483007 5.360494 3.360259 2.062265 3.878399 6.977674 9.516599 7.271642 8.733361 10.523345 11.056418 6.664671 9.263192 6.299399 1.772177 0.000000 2.324214 11.545445 4.910755 8.147758 7.143940 3.288817 0.991376 3.505947 2.923832 7.034728 8.072666 9.283749 11.087846 11.160022 7.118356 6.277512 6.237345 5.064349 3.948022 8.412628 6.841376 8.947689 10.367378 10.539379 7.674232 6.127932 6.284769 5.553492 3.472408 4.587260 8.760571 7.707835 5.929289 10.827956 12.162381 0.000000 2.326520 12.596164 6.201945 8.631137 6.375350 3.529850 2.834876 0.989450 3.213924 8.582229 10.054356 10.483537 12.578045 13.040140 7.635155 6.261186 7.489761 5.382431 3.912527 9.891009 8.750491 10.694607 12.081499 11.807234 8.060360 6.135283 7.772421 5.643086 3.973551 3.571834 9.484903 6.963993 8.000334 12.852907 14.005323 3.683050 0.000000 C10H13FN5O7P 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 0 352.10846419999984 AuxInfo=1/0/N:19,21,18,22,16,15,23,20,17,24,2,14,11,13,12,10,5,4,7,8,9,6,3,1/E:(19,20)/CRV:2.3,4.3,7.3,8.3,10.3,13.2,14.2,15.2,21.1,24.4/rA:37P4FOOOOOOO1NN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s1;s1;s1;s1;;;;;;s4;s5s15;s3s10s15;s3s16;s6s18;s10s12;s10s11;s11s20;s13s14s22;s2s12s13;s15;s16;s17;s18;s19;s19;s4;s5;s21;s14;s14;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4646993 0.0875627 0.0766069 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= 15225 NPrTT= 78357 LenC2= 11996 LenP2D= 37394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 1.40D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1628.07276734977 -1627.75313009458 0.319637255198 -1628.29812867161 -0.544998577034 -1628.54198146117 -0.243852789560 -1628.67577833118 -0.133796870012 -1628.68277855896 -0.007000227782 -1628.68876616465 -0.005987605687 -1628.68943291140 -0.000666746745 -1628.68951482215 -0.000081910757 -1628.68951906106 -0.000004238910 -1628.68951719508 0.000001865987 -1628.68951733831 -0.000000143235 -1628.68951751025 -0.000000171938 -1628.68951766620 -0.000000155953 -1628.68951769692 -0.000000030719 -1628.68951770083 -0.000000003911 -1628.68951770100 -0.000000000163 -1628.68951770105 -0.000000000052 -1628.68951770099 0.000000000056 -1628.68951770 19 1.622206644585e+03 -8.384774315096e+03 2.856871112852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131183. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.12D+02 1.29D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.76D+02 3.25D+00. 111 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 7.59D-01 9.47D-02. 111 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.00D-03 2.63D-03. 101 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.48D-07 4.14D-05. 23 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 3.91D-11 4.97D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 7.21D-15 9.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.66D-15 Solved reduced A of dimension 571 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.071 3.580 198.125 7.726 9.484 116.934 418.003 1.090 410.387 22.515 43.562 212.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3670.800S 2017-04-12T17:09:34.000+02:00 -76.54520 -24.29224 -18.81778 -18.81772 -18.81636 -18.80600 -18.78807 -18.76991 -18.76054 -14.09344 -14.05350 -14.04574 -14.03146 -14.02801 -10.06600 -10.03031 -10.02474 -10.00960 -9.99130 -9.98526 -9.98449 -9.98440 -9.97861 -9.96389 -6.51368 -4.73015 -4.73000 -4.72939 -1.13108 -1.01261 -1.00097 -0.97706 -0.95936 -0.95763 -0.95621 -0.93942 -0.93780 -0.90413 -0.89676 -0.85006 -0.83489 -0.74350 -0.72866 -0.72167 -0.66603 -0.64162 -0.62116 -0.61076 -0.58494 -0.58178 -0.56787 -0.54710 -0.52467 -0.52045 -0.50540 -0.50183 -0.49761 -0.49347 -0.47494 -0.46553 -0.45679 -0.45458 -0.43710 -0.43652 -0.42696 -0.42310 -0.41364 -0.41008 -0.39689 -0.38587 -0.37569 -0.37234 -0.36598 -0.34839 -0.34510 -0.34304 -0.33184 -0.32970 -0.32397 -0.31359 -0.30746 -0.30267 -0.28944 -0.28030 -0.27658 -0.26779 -0.26640 -0.26302 -0.26087 -0.25180 -0.24625 -0.23936 -0.22825 -0.22580 -0.08714 -0.08117 -0.06328 -0.03306 -0.01067 -0.00796 0.00472 0.02454 0.03798 0.03862 0.04407 0.05290 0.05832 0.06386 0.06990 0.07146 0.07767 0.09130 0.09410 0.10182 0.10897 0.11868 0.12004 0.12999 0.13161 0.14460 0.15419 0.15769 0.16175 0.17298 0.17517 0.18570 0.19284 0.20549 0.21049 0.21583 0.22199 0.22856 0.23410 0.24024 0.24673 0.26747 0.26970 0.28082 0.28897 0.29704 0.30578 0.30706 0.31393 0.31788 0.32345 0.33187 0.33979 0.34908 0.35420 0.36365 0.37201 0.37839 0.38215 0.38715 0.39228 0.39595 0.40438 0.40893 0.42168 0.42344 0.42898 0.43387 0.45741 0.46147 0.46646 0.48529 0.49147 0.49924 0.51313 0.51798 0.52771 0.54799 0.56185 0.56799 0.58604 0.58729 0.59822 0.60326 0.61451 0.61861 0.62971 0.63974 0.65419 0.65782 0.68728 0.70282 0.70759 0.72228 0.72685 0.73807 0.74483 0.75776 0.77274 0.77822 0.78161 0.79163 0.79838 0.80428 0.81476 0.81965 0.83947 0.85903 0.86104 0.87117 0.88753 0.89681 0.90417 0.91661 0.93089 0.93749 0.94552 0.95896 0.95974 0.97675 0.99195 0.99822 1.01391 1.02233 1.02622 1.06050 1.07546 1.09035 1.09512 1.12155 1.14130 1.14477 1.17682 1.18674 1.21661 1.21865 1.25918 1.28729 1.30977 1.32619 1.36943 1.41111 1.44742 1.46141 1.46377 1.53627 1.54110 1.68394 1.74320 1.75912 1.81471 1.88064 4.56293 4.58544 4.67749 6.12595 22.30509 22.39291 22.42844 22.46090 22.49097 22.53791 22.55149 22.58666 22.62462 22.68205 31.42502 31.46074 31.49209 31.51323 31.53839 41.35417 41.40489 41.45623 41.48511 41.52481 41.53573 41.56714 52.94881 166.46862 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 P F O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H 1.387007 -0.148676 -0.277492 -0.419053 -0.405732 -0.523152 -0.673901 -0.682532 -0.579900 -0.193484 -0.077324 -0.165309 -0.061382 -0.602510 -0.160311 -0.192123 -0.076901 -0.038302 -0.276330 0.220666 -0.193349 -0.112383 0.188629 0.016764 0.212245 0.269330 0.274909 0.238448 0.240520 0.268828 0.396730 0.341783 0.299532 0.354880 0.345732 0.397737 0.406406 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 P F O O O O O O O N N N N N C C C C C C C C C C 1.387007 -0.148676 -0.277492 -0.022323 -0.063949 -0.523152 -0.276165 -0.276126 -0.579900 -0.193484 -0.077324 -0.165309 -0.061382 0.098101 0.051934 0.077208 0.198008 0.200146 0.233018 0.220666 0.106183 -0.112383 0.188629 0.016764 0.00000 -3.23516226e-02 -1.23274159e+00 4.17707751e-01 2.60071451e+02 3.57953125e+00 1.98125432e+02 7.72644682e+00 9.48366803e+00 1.16933705e+02 -2.2788 -0.0015 -0.0013 -0.0008 4.4519 6.5613 16.2572 23.0337 26.0504 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6386 23.0127 25.9733 43.3573 46.6428 84.7313 91.3089 97.6888 110.2000 141.2001 146.8002 165.2421 190.0983 203.4969 213.7163 222.3749 240.1278 246.0327 257.8143 265.7559 291.6851 302.2515 324.0040 344.7253 354.6323 363.1706 375.5125 387.4541 394.0191 442.6707 475.0261 493.1308 533.3595 547.0932 551.4440 554.9266 563.8206 606.9461 631.6350 637.5624 644.4852 652.1142 665.4479 684.5508 726.0261 738.8439 758.1869 778.6172 789.6252 808.4422 820.4714 845.5105 926.8932 939.7152 967.9728 984.4795 1007.7443 1012.9533 1016.5413 1023.4211 1032.8662 1042.3745 1066.6191 1082.6544 1093.6526 1096.6258 1136.7313 1167.2949 1180.6435 1196.1750 1199.3144 1211.6816 1240.4143 1261.8965 1277.6610 1295.0180 1308.3752 1313.8524 1329.3970 1340.4434 1353.8101 1363.1206 1381.2128 1385.0848 1408.8713 1434.8385 1447.8047 1456.2714 1474.2970 1549.0721 1583.0252 1641.0062 2903.0677 2995.7011 3005.8091 3011.2504 3063.1089 3088.3213 3165.0720 3261.3596 3534.9389 3552.6587 3594.5278 3614.4847 3687.6189 8.0197 8.5908 8.2299 7.4957 6.7543 7.0882 7.8082 5.8800 7.1170 9.5108 2.5439 2.1866 4.5394 2.3917 1.6979 6.0699 4.2246 4.0081 5.2879 5.5700 3.1722 3.5796 4.3975 7.9613 4.4694 7.6665 2.1631 4.2840 5.9664 4.1655 8.7406 5.0289 4.2396 5.6403 1.3019 4.8079 1.1248 5.8410 4.1779 5.8333 7.2383 8.1525 6.8062 10.0523 10.1165 8.2102 3.2681 2.9532 1.9192 4.4102 4.7264 1.4332 4.5963 6.3077 4.9336 4.8562 1.3460 1.3546 2.4890 3.6977 4.7153 4.5243 3.1970 4.5177 6.5204 3.2008 2.2057 2.6681 1.9580 1.3958 1.2808 1.1538 3.1737 1.4505 2.1459 1.3367 1.6197 1.8639 1.3892 1.5353 1.7727 6.6644 1.1682 1.5911 10.5563 2.7763 1.9378 1.0865 5.0381 8.2935 1.9081 2.7414 1.0823 1.0839 1.0857 1.0575 1.0861 1.1085 1.0672 1.0993 1.0448 1.0662 1.0662 1.0666 1.1057 0.0012 0.0027 0.0033 0.0083 0.0087 0.0300 0.0384 0.0331 0.0509 0.1117 0.0323 0.0352 0.0966 0.0584 0.0457 0.1768 0.1435 0.1429 0.2071 0.2318 0.1590 0.1927 0.2720 0.5574 0.3312 0.5958 0.1797 0.3789 0.5458 0.4809 1.1621 0.7205 0.7106 0.9947 0.2333 0.8723 0.2107 1.2678 0.9821 1.3971 1.7714 2.0426 1.7757 2.7754 3.1418 2.6406 1.1069 1.0548 0.7050 1.6983 1.8746 0.6037 2.3266 3.2818 2.7236 2.7730 0.8054 0.8189 1.5154 2.2819 2.9638 2.8963 2.1429 3.1200 4.5950 2.2679 1.6793 2.1420 1.6081 1.1767 1.0854 0.9980 2.8771 1.3608 2.0639 1.3208 1.6336 1.8957 1.4465 1.6253 1.9143 7.2959 1.3131 1.7985 12.3454 3.3676 2.3931 1.3576 6.4519 11.7255 2.8172 4.3496 5.3743 5.7310 5.7794 5.6496 6.0038 6.2293 6.2990 6.8893 7.6919 7.9285 8.1165 8.2097 8.8592 0.6256 0.4433 3.0025 1.6555 1.4917 0.5958 0.0922 5.3256 9.8752 1.2400 53.8606 30.1239 32.6880 27.1397 76.4865 8.8968 5.4479 22.2499 7.2757 32.8128 20.5177 15.1620 10.6776 42.2822 93.0903 13.9672 52.5326 33.4619 59.6283 6.7843 2.5646 4.3322 2.0037 2.7843 110.4864 23.3265 118.9387 8.8911 33.2326 1.3567 47.5502 26.9333 11.5178 5.3494 239.9287 242.9979 14.8135 25.5651 119.6677 20.9105 14.2891 16.4545 26.4730 176.9374 262.2366 36.6800 25.4280 117.8174 82.5746 28.3682 1.6676 13.2799 15.4408 38.6832 212.1471 94.8119 3.5061 38.0514 72.9155 23.2204 40.2477 3.9262 79.9725 17.8657 19.4058 47.4501 34.8877 120.0203 3.5106 140.0385 59.0860 61.1717 39.5081 6.7630 81.9587 0.9382 112.3883 23.5201 51.5160 104.3318 72.5480 689.6410 38.6752 14.9324 16.3060 21.7270 16.1562 7.9742 571.2995 6.5803 163.4399 11.2539 65.6136 76.6599 59.7654 15 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